USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.192 X(o=-0.19,f=-0.12) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.301) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.345 0.962 -5.933 1.00 0.00 N ATOM 2 CA MET A 1 16.836 2.360 -6.027 1.00 0.00 C ATOM 3 C MET A 1 16.443 2.877 -4.641 1.00 0.00 C ATOM 4 O MET A 1 15.868 2.159 -3.848 1.00 0.00 O ATOM 5 CB MET A 1 15.608 2.275 -6.933 1.00 0.00 C ATOM 6 CG MET A 1 15.869 3.058 -8.221 1.00 0.00 C ATOM 7 SD MET A 1 15.359 2.063 -9.644 1.00 0.00 S ATOM 8 CE MET A 1 16.738 2.500 -10.731 1.00 0.00 C ATOM 0 H1 MET A 1 17.608 0.624 -6.881 1.00 0.00 H new ATOM 0 H2 MET A 1 18.179 0.937 -5.313 1.00 0.00 H new ATOM 0 H3 MET A 1 16.603 0.348 -5.540 1.00 0.00 H new ATOM 0 HA MET A 1 17.587 3.045 -6.420 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.387 1.234 -7.166 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.735 2.679 -6.420 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.319 3.999 -8.205 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.927 3.309 -8.299 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.625 1.987 -11.686 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.744 3.577 -10.896 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.677 2.199 -10.267 1.00 0.00 H new ATOM 20 N PRO A 2 16.770 4.117 -4.399 1.00 0.00 N ATOM 21 CA PRO A 2 16.449 4.751 -3.098 1.00 0.00 C ATOM 22 C PRO A 2 14.948 5.050 -3.005 1.00 0.00 C ATOM 23 O PRO A 2 14.241 5.031 -3.992 1.00 0.00 O ATOM 24 CB PRO A 2 17.261 6.042 -3.121 1.00 0.00 C ATOM 25 CG PRO A 2 17.461 6.351 -4.571 1.00 0.00 C ATOM 26 CD PRO A 2 17.461 5.037 -5.308 1.00 0.00 C ATOM 0 HA PRO A 2 16.686 4.119 -2.242 1.00 0.00 H new ATOM 0 HB2 PRO A 2 16.732 6.850 -2.615 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.215 5.917 -2.609 1.00 0.00 H new ATOM 0 HG2 PRO A 2 16.666 6.999 -4.940 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.402 6.880 -4.726 1.00 0.00 H new ATOM 0 HD2 PRO A 2 16.944 5.116 -6.264 1.00 0.00 H new ATOM 0 HD3 PRO A 2 18.475 4.700 -5.521 1.00 0.00 H new ATOM 34 N GLY A 3 14.458 5.323 -1.826 1.00 0.00 N ATOM 35 CA GLY A 3 13.005 5.619 -1.674 1.00 0.00 C ATOM 36 C GLY A 3 12.205 4.318 -1.761 1.00 0.00 C ATOM 37 O GLY A 3 11.185 4.248 -2.417 1.00 0.00 O ATOM 0 H GLY A 3 15.000 5.354 -0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 3 12.821 6.108 -0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.681 6.310 -2.452 1.00 0.00 H new ATOM 41 N THR A 4 12.661 3.287 -1.105 1.00 0.00 N ATOM 42 CA THR A 4 11.928 1.991 -1.152 1.00 0.00 C ATOM 43 C THR A 4 11.550 1.573 0.273 1.00 0.00 C ATOM 44 O THR A 4 10.428 1.193 0.546 1.00 0.00 O ATOM 45 CB THR A 4 12.827 0.931 -1.819 1.00 0.00 C ATOM 46 OG1 THR A 4 12.042 0.140 -2.701 1.00 0.00 O ATOM 47 CG2 THR A 4 13.487 0.020 -0.774 1.00 0.00 C ATOM 0 H THR A 4 13.509 3.286 -0.539 1.00 0.00 H new ATOM 0 HA THR A 4 11.013 2.091 -1.736 1.00 0.00 H new ATOM 0 HB THR A 4 13.614 1.447 -2.369 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.610 -0.534 -3.129 1.00 0.00 H new ATOM 0 HG21 THR A 4 14.114 -0.716 -1.277 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.100 0.621 -0.103 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.716 -0.493 -0.199 1.00 0.00 H new ATOM 55 N ILE A 5 12.484 1.644 1.178 1.00 0.00 N ATOM 56 CA ILE A 5 12.192 1.256 2.586 1.00 0.00 C ATOM 57 C ILE A 5 11.035 2.103 3.111 1.00 0.00 C ATOM 58 O ILE A 5 10.058 1.592 3.621 1.00 0.00 O ATOM 59 CB ILE A 5 13.432 1.498 3.446 1.00 0.00 C ATOM 60 CG1 ILE A 5 14.518 0.489 3.069 1.00 0.00 C ATOM 61 CG2 ILE A 5 13.070 1.332 4.923 1.00 0.00 C ATOM 62 CD1 ILE A 5 15.649 1.210 2.333 1.00 0.00 C ATOM 0 H ILE A 5 13.440 1.955 1.004 1.00 0.00 H new ATOM 0 HA ILE A 5 11.921 0.201 2.628 1.00 0.00 H new ATOM 0 HB ILE A 5 13.801 2.509 3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.904 0.002 3.965 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.099 -0.294 2.437 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.955 1.505 5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.297 2.052 5.191 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.701 0.321 5.096 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.424 0.492 2.064 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.256 1.676 1.429 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.074 1.977 2.981 1.00 0.00 H new ATOM 74 N LYS A 6 11.135 3.396 2.981 1.00 0.00 N ATOM 75 CA LYS A 6 10.037 4.277 3.464 1.00 0.00 C ATOM 76 C LYS A 6 8.711 3.719 2.963 1.00 0.00 C ATOM 77 O LYS A 6 7.709 3.755 3.649 1.00 0.00 O ATOM 78 CB LYS A 6 10.243 5.694 2.922 1.00 0.00 C ATOM 79 CG LYS A 6 9.542 6.697 3.838 1.00 0.00 C ATOM 80 CD LYS A 6 8.285 7.225 3.145 1.00 0.00 C ATOM 81 CE LYS A 6 7.207 7.508 4.192 1.00 0.00 C ATOM 82 NZ LYS A 6 6.243 8.417 3.512 1.00 0.00 N ATOM 0 H LYS A 6 11.929 3.880 2.562 1.00 0.00 H new ATOM 0 HA LYS A 6 10.035 4.312 4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.307 5.921 2.863 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.845 5.769 1.910 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.277 6.221 4.782 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.214 7.522 4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.517 8.135 2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.922 6.495 2.421 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.721 6.588 4.517 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.632 7.975 5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.472 8.658 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.733 9.287 3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.850 7.942 2.674 1.00 0.00 H new ATOM 96 N GLU A 7 8.702 3.182 1.775 1.00 0.00 N ATOM 97 CA GLU A 7 7.446 2.598 1.237 1.00 0.00 C ATOM 98 C GLU A 7 7.126 1.335 2.029 1.00 0.00 C ATOM 99 O GLU A 7 6.014 1.120 2.459 1.00 0.00 O ATOM 100 CB GLU A 7 7.634 2.245 -0.235 1.00 0.00 C ATOM 101 CG GLU A 7 8.380 3.378 -0.941 1.00 0.00 C ATOM 102 CD GLU A 7 7.794 3.587 -2.339 1.00 0.00 C ATOM 103 OE1 GLU A 7 7.976 2.715 -3.172 1.00 0.00 O ATOM 104 OE2 GLU A 7 7.174 4.616 -2.552 1.00 0.00 O ATOM 0 H GLU A 7 9.510 3.123 1.155 1.00 0.00 H new ATOM 0 HA GLU A 7 6.630 3.315 1.327 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.193 1.314 -0.328 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.665 2.083 -0.708 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.299 4.297 -0.361 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.441 3.139 -1.013 1.00 0.00 H new ATOM 111 N ASN A 8 8.105 0.503 2.247 1.00 0.00 N ATOM 112 CA ASN A 8 7.863 -0.736 3.030 1.00 0.00 C ATOM 113 C ASN A 8 7.129 -0.371 4.322 1.00 0.00 C ATOM 114 O ASN A 8 6.488 -1.198 4.940 1.00 0.00 O ATOM 115 CB ASN A 8 9.199 -1.393 3.360 1.00 0.00 C ATOM 116 CG ASN A 8 9.008 -2.441 4.458 1.00 0.00 C ATOM 117 OD1 ASN A 8 9.651 -2.383 5.488 1.00 0.00 O ATOM 118 ND2 ASN A 8 8.147 -3.404 4.281 1.00 0.00 N ATOM 0 H ASN A 8 9.062 0.629 1.916 1.00 0.00 H new ATOM 0 HA ASN A 8 7.256 -1.432 2.451 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.614 -1.861 2.467 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.914 -0.638 3.686 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.013 -4.108 5.007 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.607 -3.453 3.417 1.00 0.00 H new ATOM 125 N ILE A 9 7.219 0.866 4.738 1.00 0.00 N ATOM 126 CA ILE A 9 6.529 1.285 5.989 1.00 0.00 C ATOM 127 C ILE A 9 5.152 1.861 5.655 1.00 0.00 C ATOM 128 O ILE A 9 4.314 2.031 6.518 1.00 0.00 O ATOM 129 CB ILE A 9 7.365 2.342 6.698 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.812 1.852 6.782 1.00 0.00 C ATOM 131 CG2 ILE A 9 6.810 2.568 8.107 1.00 0.00 C ATOM 132 CD1 ILE A 9 9.579 2.693 7.797 1.00 0.00 C ATOM 0 H ILE A 9 7.741 1.602 4.263 1.00 0.00 H new ATOM 0 HA ILE A 9 6.406 0.419 6.640 1.00 0.00 H new ATOM 0 HB ILE A 9 7.328 3.281 6.146 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.835 0.802 7.074 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.287 1.922 5.804 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.407 3.324 8.616 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.776 2.906 8.041 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.851 1.635 8.668 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.609 2.342 7.855 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.568 3.738 7.486 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.108 2.601 8.776 1.00 0.00 H new ATOM 144 N ILE A 10 4.908 2.156 4.408 1.00 0.00 N ATOM 145 CA ILE A 10 3.578 2.711 4.024 1.00 0.00 C ATOM 146 C ILE A 10 2.988 1.823 2.927 1.00 0.00 C ATOM 147 O ILE A 10 1.879 1.337 3.025 1.00 0.00 O ATOM 148 CB ILE A 10 3.751 4.171 3.543 1.00 0.00 C ATOM 149 CG1 ILE A 10 2.711 5.055 4.236 1.00 0.00 C ATOM 150 CG2 ILE A 10 3.575 4.287 2.022 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.335 4.390 4.155 1.00 0.00 C ATOM 0 H ILE A 10 5.569 2.038 3.640 1.00 0.00 H new ATOM 0 HA ILE A 10 2.896 2.721 4.874 1.00 0.00 H new ATOM 0 HB ILE A 10 4.761 4.495 3.796 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.989 5.212 5.278 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.680 6.036 3.763 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.703 5.326 1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.320 3.669 1.521 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.577 3.949 1.744 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.596 5.021 4.649 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.057 4.256 3.110 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.371 3.419 4.649 1.00 0.00 H new ATOM 163 N PHE A 11 3.746 1.594 1.896 1.00 0.00 N ATOM 164 CA PHE A 11 3.283 0.725 0.791 1.00 0.00 C ATOM 165 C PHE A 11 2.691 -0.558 1.384 1.00 0.00 C ATOM 166 O PHE A 11 1.810 -1.171 0.812 1.00 0.00 O ATOM 167 CB PHE A 11 4.501 0.421 -0.093 1.00 0.00 C ATOM 168 CG PHE A 11 4.425 -0.973 -0.665 1.00 0.00 C ATOM 169 CD1 PHE A 11 3.496 -1.268 -1.664 1.00 0.00 C ATOM 170 CD2 PHE A 11 5.293 -1.966 -0.196 1.00 0.00 C ATOM 171 CE1 PHE A 11 3.428 -2.560 -2.198 1.00 0.00 C ATOM 172 CE2 PHE A 11 5.229 -3.258 -0.730 1.00 0.00 C ATOM 173 CZ PHE A 11 4.296 -3.556 -1.732 1.00 0.00 C ATOM 0 H PHE A 11 4.682 1.980 1.773 1.00 0.00 H new ATOM 0 HA PHE A 11 2.510 1.206 0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 11 4.556 1.147 -0.904 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.414 0.528 0.492 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.829 -0.499 -2.025 1.00 0.00 H new ATOM 0 HD2 PHE A 11 6.011 -1.735 0.577 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.707 -2.789 -2.969 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.899 -4.025 -0.370 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.246 -4.553 -2.145 1.00 0.00 H new ATOM 183 N GLY A 12 3.165 -0.966 2.530 1.00 0.00 N ATOM 184 CA GLY A 12 2.626 -2.203 3.163 1.00 0.00 C ATOM 185 C GLY A 12 1.312 -1.869 3.868 1.00 0.00 C ATOM 186 O GLY A 12 0.396 -2.665 3.909 1.00 0.00 O ATOM 0 H GLY A 12 3.902 -0.496 3.055 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.463 -2.972 2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.345 -2.604 3.877 1.00 0.00 H new ATOM 190 N VAL A 13 1.215 -0.690 4.417 1.00 0.00 N ATOM 191 CA VAL A 13 -0.039 -0.291 5.115 1.00 0.00 C ATOM 192 C VAL A 13 -1.076 0.132 4.074 1.00 0.00 C ATOM 193 O VAL A 13 -2.267 0.047 4.298 1.00 0.00 O ATOM 194 CB VAL A 13 0.250 0.883 6.052 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.066 1.447 6.591 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.114 0.401 7.219 1.00 0.00 C ATOM 0 H VAL A 13 1.952 0.016 4.412 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.420 -1.131 5.696 1.00 0.00 H new ATOM 0 HB VAL A 13 0.779 1.662 5.503 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.857 2.283 7.258 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.682 1.791 5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.598 0.669 7.139 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.321 1.236 7.888 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.584 -0.379 7.766 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.053 0.002 6.836 1.00 0.00 H new ATOM 206 N SER A 14 -0.628 0.583 2.934 1.00 0.00 N ATOM 207 CA SER A 14 -1.583 1.006 1.873 1.00 0.00 C ATOM 208 C SER A 14 -2.117 -0.234 1.155 1.00 0.00 C ATOM 209 O SER A 14 -3.235 -0.255 0.683 1.00 0.00 O ATOM 210 CB SER A 14 -0.866 1.911 0.871 1.00 0.00 C ATOM 211 OG SER A 14 -1.774 2.898 0.402 1.00 0.00 O ATOM 0 H SER A 14 0.359 0.676 2.692 1.00 0.00 H new ATOM 0 HA SER A 14 -2.412 1.554 2.322 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.005 2.386 1.342 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.487 1.321 0.036 1.00 0.00 H new ATOM 0 HG SER A 14 -1.319 3.482 -0.240 1.00 0.00 H new ATOM 217 N TYR A 15 -1.328 -1.270 1.073 1.00 0.00 N ATOM 218 CA TYR A 15 -1.797 -2.510 0.394 1.00 0.00 C ATOM 219 C TYR A 15 -2.876 -3.164 1.253 1.00 0.00 C ATOM 220 O TYR A 15 -3.968 -3.440 0.794 1.00 0.00 O ATOM 221 CB TYR A 15 -0.623 -3.475 0.230 1.00 0.00 C ATOM 222 CG TYR A 15 -0.772 -4.249 -1.059 1.00 0.00 C ATOM 223 CD1 TYR A 15 -0.426 -3.653 -2.279 1.00 0.00 C ATOM 224 CD2 TYR A 15 -1.256 -5.563 -1.034 1.00 0.00 C ATOM 225 CE1 TYR A 15 -0.563 -4.374 -3.473 1.00 0.00 C ATOM 226 CE2 TYR A 15 -1.392 -6.282 -2.228 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.045 -5.688 -3.447 1.00 0.00 C ATOM 228 OH TYR A 15 -1.179 -6.396 -4.624 1.00 0.00 O ATOM 0 H TYR A 15 -0.380 -1.311 1.447 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.202 -2.265 -0.588 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.316 -2.922 0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.585 -4.162 1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.054 -2.639 -2.299 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.524 -6.022 -0.094 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.297 -3.916 -4.414 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.765 -7.295 -2.208 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.525 -7.292 -4.429 1.00 0.00 H new ATOM 238 N ASP A 16 -2.584 -3.403 2.502 1.00 0.00 N ATOM 239 CA ASP A 16 -3.601 -4.027 3.393 1.00 0.00 C ATOM 240 C ASP A 16 -4.893 -3.217 3.298 1.00 0.00 C ATOM 241 O ASP A 16 -5.977 -3.722 3.507 1.00 0.00 O ATOM 242 CB ASP A 16 -3.097 -4.020 4.839 1.00 0.00 C ATOM 243 CG ASP A 16 -3.095 -5.448 5.386 1.00 0.00 C ATOM 244 OD1 ASP A 16 -2.626 -6.329 4.686 1.00 0.00 O ATOM 245 OD2 ASP A 16 -3.562 -5.635 6.498 1.00 0.00 O ATOM 0 H ASP A 16 -1.688 -3.194 2.942 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.781 -5.057 3.086 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.092 -3.601 4.883 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.734 -3.385 5.454 1.00 0.00 H new ATOM 250 N GLU A 17 -4.778 -1.958 2.974 1.00 0.00 N ATOM 251 CA GLU A 17 -5.987 -1.101 2.850 1.00 0.00 C ATOM 252 C GLU A 17 -6.346 -0.962 1.369 1.00 0.00 C ATOM 253 O GLU A 17 -7.446 -0.582 1.019 1.00 0.00 O ATOM 254 CB GLU A 17 -5.693 0.282 3.438 1.00 0.00 C ATOM 255 CG GLU A 17 -6.800 0.670 4.420 1.00 0.00 C ATOM 256 CD GLU A 17 -7.755 1.660 3.750 1.00 0.00 C ATOM 257 OE1 GLU A 17 -8.130 1.416 2.615 1.00 0.00 O ATOM 258 OE2 GLU A 17 -8.095 2.646 4.384 1.00 0.00 O ATOM 0 H GLU A 17 -3.893 -1.486 2.789 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.819 -1.552 3.391 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.729 0.274 3.946 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.626 1.021 2.639 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.345 -0.218 4.739 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.366 1.116 5.315 1.00 0.00 H new ATOM 265 N TYR A 18 -5.422 -1.269 0.496 1.00 0.00 N ATOM 266 CA TYR A 18 -5.702 -1.155 -0.963 1.00 0.00 C ATOM 267 C TYR A 18 -6.327 -2.457 -1.463 1.00 0.00 C ATOM 268 O TYR A 18 -7.399 -2.462 -2.035 1.00 0.00 O ATOM 269 CB TYR A 18 -4.394 -0.897 -1.713 1.00 0.00 C ATOM 270 CG TYR A 18 -4.678 -0.725 -3.186 1.00 0.00 C ATOM 271 CD1 TYR A 18 -5.809 -0.014 -3.605 1.00 0.00 C ATOM 272 CD2 TYR A 18 -3.808 -1.276 -4.135 1.00 0.00 C ATOM 273 CE1 TYR A 18 -6.070 0.146 -4.971 1.00 0.00 C ATOM 274 CE2 TYR A 18 -4.068 -1.116 -5.500 1.00 0.00 C ATOM 275 CZ TYR A 18 -5.200 -0.405 -5.918 1.00 0.00 C ATOM 276 OH TYR A 18 -5.457 -0.247 -7.265 1.00 0.00 O ATOM 0 H TYR A 18 -4.485 -1.594 0.733 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.391 -0.329 -1.139 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.908 -0.004 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.706 -1.728 -1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.481 0.411 -2.874 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.936 -1.825 -3.813 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.943 0.695 -5.294 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.396 -1.541 -6.231 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.755 -0.690 -7.786 1.00 0.00 H new ATOM 286 N ARG A 19 -5.667 -3.562 -1.253 1.00 0.00 N ATOM 287 CA ARG A 19 -6.229 -4.861 -1.716 1.00 0.00 C ATOM 288 C ARG A 19 -7.702 -4.940 -1.312 1.00 0.00 C ATOM 289 O ARG A 19 -8.492 -5.626 -1.933 1.00 0.00 O ATOM 290 CB ARG A 19 -5.456 -6.014 -1.072 1.00 0.00 C ATOM 291 CG ARG A 19 -4.859 -6.900 -2.168 1.00 0.00 C ATOM 292 CD ARG A 19 -5.443 -8.310 -2.060 1.00 0.00 C ATOM 293 NE ARG A 19 -6.529 -8.475 -3.067 1.00 0.00 N ATOM 294 CZ ARG A 19 -6.959 -9.668 -3.371 1.00 0.00 C ATOM 295 NH1 ARG A 19 -6.136 -10.554 -3.861 1.00 0.00 N ATOM 296 NH2 ARG A 19 -8.214 -9.976 -3.188 1.00 0.00 N ATOM 0 H ARG A 19 -4.764 -3.622 -0.782 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.141 -4.934 -2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.664 -5.623 -0.433 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.119 -6.600 -0.436 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.077 -6.479 -3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.774 -6.936 -2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.662 -9.052 -2.226 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.834 -8.478 -1.056 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.936 -7.656 -3.518 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.155 -10.314 -4.007 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.473 -11.487 -4.098 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.859 -9.283 -2.807 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.550 -10.909 -3.426 1.00 0.00 H new ATOM 310 N TYR A 20 -8.079 -4.239 -0.278 1.00 0.00 N ATOM 311 CA TYR A 20 -9.500 -4.265 0.167 1.00 0.00 C ATOM 312 C TYR A 20 -10.293 -3.227 -0.631 1.00 0.00 C ATOM 313 O TYR A 20 -11.454 -3.419 -0.936 1.00 0.00 O ATOM 314 CB TYR A 20 -9.569 -3.942 1.666 1.00 0.00 C ATOM 315 CG TYR A 20 -10.969 -3.514 2.045 1.00 0.00 C ATOM 316 CD1 TYR A 20 -11.348 -2.172 1.920 1.00 0.00 C ATOM 317 CD2 TYR A 20 -11.886 -4.458 2.522 1.00 0.00 C ATOM 318 CE1 TYR A 20 -12.644 -1.773 2.272 1.00 0.00 C ATOM 319 CE2 TYR A 20 -13.182 -4.061 2.874 1.00 0.00 C ATOM 320 CZ TYR A 20 -13.561 -2.717 2.750 1.00 0.00 C ATOM 321 OH TYR A 20 -14.837 -2.325 3.097 1.00 0.00 O ATOM 0 H TYR A 20 -7.462 -3.648 0.279 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.927 -5.253 -0.004 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.279 -4.817 2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -8.861 -3.149 1.907 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.641 -1.444 1.552 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.594 -5.493 2.619 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.936 -0.738 2.175 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -13.889 -4.790 3.241 1.00 0.00 H new ATOM 0 HH TYR A 20 -15.345 -3.103 3.408 1.00 0.00 H new ATOM 331 N ARG A 21 -9.677 -2.128 -0.973 1.00 0.00 N ATOM 332 CA ARG A 21 -10.398 -1.082 -1.752 1.00 0.00 C ATOM 333 C ARG A 21 -10.405 -1.464 -3.232 1.00 0.00 C ATOM 334 O ARG A 21 -11.243 -1.028 -3.992 1.00 0.00 O ATOM 335 CB ARG A 21 -9.694 0.263 -1.579 1.00 0.00 C ATOM 336 CG ARG A 21 -10.735 1.380 -1.600 1.00 0.00 C ATOM 337 CD ARG A 21 -10.129 2.661 -1.023 1.00 0.00 C ATOM 338 NE ARG A 21 -9.968 3.664 -2.113 1.00 0.00 N ATOM 339 CZ ARG A 21 -8.787 4.144 -2.391 1.00 0.00 C ATOM 340 NH1 ARG A 21 -7.742 3.363 -2.367 1.00 0.00 N ATOM 341 NH2 ARG A 21 -8.651 5.405 -2.697 1.00 0.00 N ATOM 0 H ARG A 21 -8.707 -1.910 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.423 -1.004 -1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.143 0.280 -0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.967 0.412 -2.377 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.074 1.555 -2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.609 1.086 -1.019 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.772 3.060 -0.238 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.163 2.446 -0.565 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.782 3.976 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.848 2.376 -2.131 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.819 3.739 -2.584 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.468 6.015 -2.719 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.728 5.780 -2.914 1.00 0.00 H new ATOM 355 N SER A 22 -9.476 -2.278 -3.646 1.00 0.00 N ATOM 356 CA SER A 22 -9.432 -2.689 -5.078 1.00 0.00 C ATOM 357 C SER A 22 -10.623 -3.599 -5.380 1.00 0.00 C ATOM 358 O SER A 22 -11.071 -3.700 -6.505 1.00 0.00 O ATOM 359 CB SER A 22 -8.134 -3.448 -5.350 1.00 0.00 C ATOM 360 OG SER A 22 -7.859 -3.423 -6.744 1.00 0.00 O ATOM 0 H SER A 22 -8.745 -2.677 -3.056 1.00 0.00 H new ATOM 0 HA SER A 22 -9.476 -1.804 -5.713 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.311 -2.995 -4.797 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.222 -4.478 -5.003 1.00 0.00 H new ATOM 0 HG SER A 22 -7.026 -3.908 -6.922 1.00 0.00 H new ATOM 366 N VAL A 23 -11.139 -4.261 -4.382 1.00 0.00 N ATOM 367 CA VAL A 23 -12.302 -5.165 -4.610 1.00 0.00 C ATOM 368 C VAL A 23 -13.599 -4.368 -4.474 1.00 0.00 C ATOM 369 O VAL A 23 -14.643 -4.779 -4.940 1.00 0.00 O ATOM 370 CB VAL A 23 -12.282 -6.286 -3.572 1.00 0.00 C ATOM 371 CG1 VAL A 23 -13.204 -7.420 -4.026 1.00 0.00 C ATOM 372 CG2 VAL A 23 -10.854 -6.818 -3.425 1.00 0.00 C ATOM 0 H VAL A 23 -10.806 -4.216 -3.419 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.242 -5.593 -5.611 1.00 0.00 H new ATOM 0 HB VAL A 23 -12.628 -5.899 -2.613 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -13.189 -8.219 -3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -14.221 -7.042 -4.132 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -12.859 -7.807 -4.985 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.838 -7.618 -2.685 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.509 -7.204 -4.384 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.197 -6.011 -3.101 1.00 0.00 H new ATOM 382 N ILE A 24 -13.539 -3.229 -3.840 1.00 0.00 N ATOM 383 CA ILE A 24 -14.767 -2.401 -3.674 1.00 0.00 C ATOM 384 C ILE A 24 -14.403 -0.919 -3.797 1.00 0.00 C ATOM 385 O ILE A 24 -14.922 -0.081 -3.088 1.00 0.00 O ATOM 386 CB ILE A 24 -15.375 -2.661 -2.293 1.00 0.00 C ATOM 387 CG1 ILE A 24 -15.791 -4.130 -2.184 1.00 0.00 C ATOM 388 CG2 ILE A 24 -16.603 -1.770 -2.104 1.00 0.00 C ATOM 389 CD1 ILE A 24 -14.685 -4.925 -1.490 1.00 0.00 C ATOM 0 H ILE A 24 -12.692 -2.836 -3.430 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.490 -2.665 -4.446 1.00 0.00 H new ATOM 0 HB ILE A 24 -14.637 -2.435 -1.523 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -16.721 -4.214 -1.622 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -15.980 -4.540 -3.176 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -17.038 -1.953 -1.121 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -16.308 -0.723 -2.181 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -17.340 -1.997 -2.875 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.982 -5.971 -1.413 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.765 -4.851 -2.070 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.518 -4.521 -0.492 1.00 0.00 H new ATOM 401 N LYS A 25 -13.510 -0.589 -4.690 1.00 0.00 N ATOM 402 CA LYS A 25 -13.111 0.839 -4.852 1.00 0.00 C ATOM 403 C LYS A 25 -14.358 1.693 -5.082 1.00 0.00 C ATOM 404 O LYS A 25 -14.774 2.445 -4.223 1.00 0.00 O ATOM 405 CB LYS A 25 -12.169 0.973 -6.052 1.00 0.00 C ATOM 406 CG LYS A 25 -11.477 2.337 -6.005 1.00 0.00 C ATOM 407 CD LYS A 25 -10.409 2.410 -7.100 1.00 0.00 C ATOM 408 CE LYS A 25 -9.635 3.724 -6.971 1.00 0.00 C ATOM 409 NZ LYS A 25 -10.561 4.772 -7.486 1.00 0.00 N ATOM 0 H LYS A 25 -13.040 -1.245 -5.314 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.600 1.179 -3.951 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.426 0.175 -6.036 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.729 0.869 -6.981 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -12.209 3.132 -6.144 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.021 2.491 -5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.727 1.564 -7.015 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.876 2.345 -8.083 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.357 3.918 -5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.711 3.696 -7.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.111 5.274 -8.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.442 4.326 -7.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.778 5.448 -6.726 1.00 0.00 H new ATOM 423 N ALA A 26 -14.958 1.586 -6.236 1.00 0.00 N ATOM 424 CA ALA A 26 -16.179 2.393 -6.516 1.00 0.00 C ATOM 425 C ALA A 26 -17.190 2.198 -5.386 1.00 0.00 C ATOM 426 O ALA A 26 -18.119 2.983 -5.305 1.00 0.00 O ATOM 427 CB ALA A 26 -16.799 1.938 -7.839 1.00 0.00 C ATOM 428 OXT ALA A 26 -17.018 1.264 -4.620 1.00 0.00 O ATOM 0 H ALA A 26 -14.656 0.976 -6.996 1.00 0.00 H new ATOM 0 HA ALA A 26 -15.910 3.447 -6.584 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.692 2.528 -8.044 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.079 2.077 -8.645 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.068 0.884 -7.771 1.00 0.00 H new TER 434 ALA A 26