USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 2 MET CE :methyl -105:sc= -0.344 (180deg=-1.65!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 146:sc= -0.5 (180deg=-2.49!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= 0.321! (180deg=-0.158!) USER MOD Single : A 15 LYS NZ :NH3+ -151:sc= -0.359 (180deg=-2.24!) USER MOD Single : A 19 LYS NZ :NH3+ -148:sc= 0.294 (180deg=-1.99!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.926 2.376 -4.560 1.00 0.00 N ATOM 2 CA PRO A 1 3.119 2.251 -3.109 1.00 0.00 C ATOM 3 C PRO A 1 4.610 2.166 -2.789 1.00 0.00 C ATOM 4 O PRO A 1 5.138 1.093 -2.506 1.00 0.00 O ATOM 5 CB PRO A 1 2.381 0.992 -2.670 1.00 0.00 C ATOM 6 CG PRO A 1 1.316 0.791 -3.713 1.00 0.00 C ATOM 7 CD PRO A 1 1.638 1.720 -4.910 1.00 0.00 C ATOM 0 H2 PRO A 1 3.698 1.937 -5.062 1.00 0.00 H new ATOM 0 H3 PRO A 1 2.912 3.358 -4.835 1.00 0.00 H new ATOM 0 HA PRO A 1 2.727 3.117 -2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 1 3.054 0.136 -2.620 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.946 1.113 -1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 1 1.289 -0.250 -4.035 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.333 1.023 -3.304 1.00 0.00 H new ATOM 0 HD2 PRO A 1 1.724 1.153 -5.837 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.849 2.457 -5.060 1.00 0.00 H new ATOM 17 N MET A 2 5.277 3.310 -2.838 1.00 0.00 N ATOM 18 CA MET A 2 6.710 3.383 -2.557 1.00 0.00 C ATOM 19 C MET A 2 7.045 2.800 -1.188 1.00 0.00 C ATOM 20 O MET A 2 8.215 2.592 -0.863 1.00 0.00 O ATOM 21 CB MET A 2 7.172 4.842 -2.610 1.00 0.00 C ATOM 22 CG MET A 2 6.450 5.664 -1.532 1.00 0.00 C ATOM 23 SD MET A 2 4.722 5.931 -2.020 1.00 0.00 S ATOM 24 CE MET A 2 3.936 5.264 -0.531 1.00 0.00 C ATOM 0 H MET A 2 4.849 4.206 -3.071 1.00 0.00 H new ATOM 0 HA MET A 2 7.228 2.795 -3.315 1.00 0.00 H new ATOM 0 HB2 MET A 2 8.250 4.896 -2.458 1.00 0.00 H new ATOM 0 HB3 MET A 2 6.968 5.261 -3.595 1.00 0.00 H new ATOM 0 HG2 MET A 2 6.491 5.143 -0.575 1.00 0.00 H new ATOM 0 HG3 MET A 2 6.951 6.622 -1.395 1.00 0.00 H new ATOM 0 HE1 MET A 2 3.517 4.282 -0.750 1.00 0.00 H new ATOM 0 HE2 MET A 2 4.678 5.173 0.262 1.00 0.00 H new ATOM 0 HE3 MET A 2 3.140 5.935 -0.208 1.00 0.00 H new ATOM 34 N ALA A 3 6.022 2.560 -0.377 1.00 0.00 N ATOM 35 CA ALA A 3 6.241 2.027 0.962 1.00 0.00 C ATOM 36 C ALA A 3 7.062 0.742 0.902 1.00 0.00 C ATOM 37 O ALA A 3 7.982 0.559 1.693 1.00 0.00 O ATOM 38 CB ALA A 3 4.897 1.745 1.637 1.00 0.00 C ATOM 0 H ALA A 3 5.045 2.723 -0.618 1.00 0.00 H new ATOM 0 HA ALA A 3 6.791 2.768 1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.069 1.347 2.637 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.324 2.670 1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.339 1.017 1.048 1.00 0.00 H new ATOM 44 N ARG A 4 6.743 -0.136 -0.035 1.00 0.00 N ATOM 45 CA ARG A 4 7.490 -1.383 -0.162 1.00 0.00 C ATOM 46 C ARG A 4 8.970 -1.091 -0.410 1.00 0.00 C ATOM 47 O ARG A 4 9.853 -1.763 0.130 1.00 0.00 O ATOM 48 CB ARG A 4 6.937 -2.218 -1.317 1.00 0.00 C ATOM 49 CG ARG A 4 6.991 -1.407 -2.617 1.00 0.00 C ATOM 50 CD ARG A 4 5.841 -1.828 -3.537 1.00 0.00 C ATOM 51 NE ARG A 4 6.046 -1.299 -4.880 1.00 0.00 N ATOM 52 CZ ARG A 4 6.879 -1.886 -5.739 1.00 0.00 C ATOM 53 NH1 ARG A 4 7.004 -1.414 -6.948 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 7.582 -2.928 -5.368 1.00 0.00 N ATOM 0 H ARG A 4 5.987 -0.015 -0.709 1.00 0.00 H new ATOM 0 HA ARG A 4 7.384 -1.942 0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.517 -3.135 -1.425 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.910 -2.514 -1.105 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.921 -0.342 -2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.946 -1.567 -3.117 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.775 -2.915 -3.574 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.895 -1.465 -3.137 1.00 0.00 H new ATOM 0 HE ARG A 4 5.541 -0.461 -5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.465 -0.597 -7.235 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.641 -1.862 -7.607 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.493 -3.292 -4.419 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.219 -3.375 -6.028 1.00 0.00 H new ATOM 68 N ASN A 5 9.229 -0.083 -1.237 1.00 0.00 N ATOM 69 CA ASN A 5 10.602 0.297 -1.565 1.00 0.00 C ATOM 70 C ASN A 5 11.343 0.735 -0.313 1.00 0.00 C ATOM 71 O ASN A 5 12.522 0.432 -0.136 1.00 0.00 O ATOM 72 CB ASN A 5 10.598 1.437 -2.588 1.00 0.00 C ATOM 73 CG ASN A 5 12.028 1.859 -2.928 1.00 0.00 C ATOM 74 OD1 ASN A 5 12.919 1.013 -3.028 1.00 0.00 O ATOM 75 ND2 ASN A 5 12.305 3.119 -3.121 1.00 0.00 N ATOM 0 H ASN A 5 8.512 0.483 -1.691 1.00 0.00 H new ATOM 0 HA ASN A 5 11.110 -0.568 -1.991 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.082 1.118 -3.494 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.047 2.289 -2.190 1.00 0.00 H new ATOM 0 HD21 ASN A 5 13.257 3.402 -3.354 1.00 0.00 H new ATOM 0 HD22 ASN A 5 11.570 3.821 -3.039 1.00 0.00 H new ATOM 82 N LYS A 6 10.639 1.442 0.561 1.00 0.00 N ATOM 83 CA LYS A 6 11.235 1.920 1.804 1.00 0.00 C ATOM 84 C LYS A 6 11.790 0.757 2.606 1.00 0.00 C ATOM 85 O LYS A 6 12.793 0.891 3.310 1.00 0.00 O ATOM 86 CB LYS A 6 10.189 2.671 2.635 1.00 0.00 C ATOM 87 CG LYS A 6 9.918 4.043 2.008 1.00 0.00 C ATOM 88 CD LYS A 6 10.621 5.133 2.818 1.00 0.00 C ATOM 89 CE LYS A 6 9.629 5.756 3.805 1.00 0.00 C ATOM 90 NZ LYS A 6 9.119 7.036 3.244 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.659 1.697 0.435 1.00 0.00 H new ATOM 0 HA LYS A 6 12.051 2.599 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.266 2.094 2.683 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.543 2.792 3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.272 4.058 0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.845 4.234 1.979 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.469 4.711 3.356 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.016 5.899 2.151 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.802 5.071 3.989 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.115 5.934 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.445 7.463 3.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.914 7.689 3.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.641 6.852 2.339 1.00 0.00 H new ATOM 104 N LYS A 7 11.133 -0.382 2.501 1.00 0.00 N ATOM 105 CA LYS A 7 11.570 -1.562 3.229 1.00 0.00 C ATOM 106 C LYS A 7 12.837 -2.127 2.596 1.00 0.00 C ATOM 107 O LYS A 7 13.764 -2.533 3.300 1.00 0.00 O ATOM 108 CB LYS A 7 10.456 -2.619 3.238 1.00 0.00 C ATOM 109 CG LYS A 7 9.067 -1.945 3.322 1.00 0.00 C ATOM 110 CD LYS A 7 9.128 -0.658 4.164 1.00 0.00 C ATOM 111 CE LYS A 7 7.856 -0.510 5.006 1.00 0.00 C ATOM 112 NZ LYS A 7 7.523 -1.806 5.659 1.00 0.00 N1+ ATOM 0 H LYS A 7 10.302 -0.517 1.925 1.00 0.00 H new ATOM 0 HA LYS A 7 11.791 -1.282 4.259 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.517 -3.227 2.336 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.592 -3.291 4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.711 -1.711 2.319 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.349 -2.637 3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.002 -0.683 4.815 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.242 0.207 3.510 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.999 0.262 5.763 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.028 -0.188 4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.097 -1.626 6.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.849 -2.330 5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.390 -2.368 5.777 1.00 0.00 H new ATOM 126 N LEU A 8 12.878 -2.148 1.270 1.00 0.00 N ATOM 127 CA LEU A 8 14.049 -2.664 0.564 1.00 0.00 C ATOM 128 C LEU A 8 15.162 -1.619 0.537 1.00 0.00 C ATOM 129 O LEU A 8 16.348 -1.951 0.624 1.00 0.00 O ATOM 130 CB LEU A 8 13.678 -3.037 -0.874 1.00 0.00 C ATOM 131 CG LEU A 8 12.561 -4.087 -0.866 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.436 -3.648 -1.803 1.00 0.00 C ATOM 133 CD2 LEU A 8 13.121 -5.428 -1.344 1.00 0.00 C ATOM 0 H LEU A 8 12.125 -1.819 0.666 1.00 0.00 H new ATOM 0 HA LEU A 8 14.400 -3.550 1.093 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.352 -2.150 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.552 -3.427 -1.396 1.00 0.00 H new ATOM 0 HG LEU A 8 12.171 -4.191 0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.643 -4.396 -1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.035 -2.691 -1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.826 -3.543 -2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.328 -6.176 -1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.511 -5.319 -2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.923 -5.745 -0.678 1.00 0.00 H new ATOM 145 N LEU A 9 14.774 -0.355 0.411 1.00 0.00 N ATOM 146 CA LEU A 9 15.740 0.734 0.359 1.00 0.00 C ATOM 147 C LEU A 9 16.640 0.720 1.588 1.00 0.00 C ATOM 148 O LEU A 9 17.858 0.862 1.474 1.00 0.00 O ATOM 149 CB LEU A 9 15.005 2.080 0.277 1.00 0.00 C ATOM 150 CG LEU A 9 15.987 3.192 -0.121 1.00 0.00 C ATOM 151 CD1 LEU A 9 16.547 2.913 -1.521 1.00 0.00 C ATOM 152 CD2 LEU A 9 15.260 4.543 -0.124 1.00 0.00 C ATOM 0 H LEU A 9 13.800 -0.060 0.343 1.00 0.00 H new ATOM 0 HA LEU A 9 16.359 0.600 -0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.197 2.019 -0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.549 2.314 1.239 1.00 0.00 H new ATOM 0 HG LEU A 9 16.806 3.220 0.597 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.243 3.704 -1.799 1.00 0.00 H new ATOM 0 HD12 LEU A 9 17.068 1.955 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.729 2.880 -2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.958 5.331 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.438 4.512 -0.839 1.00 0.00 H new ATOM 0 HD23 LEU A 9 14.867 4.747 0.872 1.00 0.00 H new ATOM 164 N LYS A 10 16.043 0.541 2.764 1.00 0.00 N ATOM 165 CA LYS A 10 16.810 0.512 4.001 1.00 0.00 C ATOM 166 C LYS A 10 17.849 -0.595 3.955 1.00 0.00 C ATOM 167 O LYS A 10 18.892 -0.510 4.601 1.00 0.00 O ATOM 168 CB LYS A 10 15.869 0.264 5.175 1.00 0.00 C ATOM 169 CG LYS A 10 14.962 1.481 5.379 1.00 0.00 C ATOM 170 CD LYS A 10 15.510 2.335 6.520 1.00 0.00 C ATOM 171 CE LYS A 10 15.500 1.518 7.809 1.00 0.00 C ATOM 172 NZ LYS A 10 15.327 2.434 8.971 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.038 0.415 2.884 1.00 0.00 H new ATOM 0 HA LYS A 10 17.316 1.470 4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.265 -0.624 4.988 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.445 0.072 6.080 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.911 2.068 4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.946 1.158 5.607 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.524 2.662 6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.905 3.234 6.640 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.692 0.787 7.784 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.431 0.960 7.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.320 1.880 9.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.113 3.115 8.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.427 2.947 8.877 1.00 0.00 H new ATOM 186 N LYS A 11 17.548 -1.635 3.190 1.00 0.00 N ATOM 187 CA LYS A 11 18.444 -2.760 3.058 1.00 0.00 C ATOM 188 C LYS A 11 19.411 -2.519 1.900 1.00 0.00 C ATOM 189 O LYS A 11 20.607 -2.791 2.001 1.00 0.00 O ATOM 190 CB LYS A 11 17.634 -4.041 2.810 1.00 0.00 C ATOM 191 CG LYS A 11 17.026 -4.560 4.129 1.00 0.00 C ATOM 192 CD LYS A 11 16.338 -3.421 4.900 1.00 0.00 C ATOM 193 CE LYS A 11 15.149 -3.982 5.687 1.00 0.00 C ATOM 194 NZ LYS A 11 14.076 -4.382 4.734 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.685 -1.717 2.652 1.00 0.00 H new ATOM 0 HA LYS A 11 19.016 -2.874 3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.840 -3.842 2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.276 -4.806 2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.304 -5.349 3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.808 -5.002 4.746 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.047 -2.948 5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.998 -2.651 4.207 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.463 -4.840 6.281 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.773 -3.233 6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.181 -4.505 5.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.960 -3.643 4.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.336 -5.278 4.275 1.00 0.00 H new ATOM 208 N LEU A 12 18.882 -2.002 0.799 1.00 0.00 N ATOM 209 CA LEU A 12 19.702 -1.728 -0.381 1.00 0.00 C ATOM 210 C LEU A 12 20.628 -0.540 -0.149 1.00 0.00 C ATOM 211 O LEU A 12 21.668 -0.422 -0.797 1.00 0.00 O ATOM 212 CB LEU A 12 18.805 -1.447 -1.589 1.00 0.00 C ATOM 213 CG LEU A 12 18.148 -2.752 -2.053 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.917 -2.430 -2.901 1.00 0.00 C ATOM 215 CD2 LEU A 12 19.140 -3.564 -2.888 1.00 0.00 C ATOM 0 H LEU A 12 17.896 -1.764 0.695 1.00 0.00 H new ATOM 0 HA LEU A 12 20.314 -2.609 -0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.040 -0.716 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.393 -1.015 -2.399 1.00 0.00 H new ATOM 0 HG LEU A 12 17.850 -3.333 -1.180 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.450 -3.358 -3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.206 -1.857 -2.307 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.217 -1.846 -3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.668 -4.490 -3.215 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.443 -2.984 -3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.018 -3.797 -2.285 1.00 0.00 H new ATOM 227 N ARG A 13 20.255 0.345 0.764 1.00 0.00 N ATOM 228 CA ARG A 13 21.084 1.512 1.024 1.00 0.00 C ATOM 229 C ARG A 13 22.460 1.095 1.539 1.00 0.00 C ATOM 230 O ARG A 13 23.468 1.705 1.178 1.00 0.00 O ATOM 231 CB ARG A 13 20.400 2.457 2.022 1.00 0.00 C ATOM 232 CG ARG A 13 20.263 1.788 3.397 1.00 0.00 C ATOM 233 CD ARG A 13 21.273 2.404 4.374 1.00 0.00 C ATOM 234 NE ARG A 13 20.595 3.188 5.405 1.00 0.00 N ATOM 235 CZ ARG A 13 19.943 2.602 6.409 1.00 0.00 C ATOM 236 NH1 ARG A 13 19.424 3.331 7.360 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 19.799 1.303 6.424 1.00 0.00 N ATOM 0 H ARG A 13 19.405 0.281 1.325 1.00 0.00 H new ATOM 0 HA ARG A 13 21.217 2.047 0.083 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.979 3.376 2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.415 2.737 1.649 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.249 1.918 3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.435 0.715 3.309 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.861 1.614 4.841 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.970 3.040 3.829 1.00 0.00 H new ATOM 0 HE ARG A 13 20.622 4.206 5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.518 4.346 7.333 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.925 2.885 8.129 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.186 0.738 5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.300 0.854 7.192 1.00 0.00 H new ATOM 251 N LEU A 14 22.520 0.054 2.370 1.00 0.00 N ATOM 252 CA LEU A 14 23.804 -0.404 2.893 1.00 0.00 C ATOM 253 C LEU A 14 24.723 -0.856 1.766 1.00 0.00 C ATOM 254 O LEU A 14 25.916 -1.059 1.978 1.00 0.00 O ATOM 255 CB LEU A 14 23.606 -1.570 3.860 1.00 0.00 C ATOM 256 CG LEU A 14 22.673 -1.142 4.998 1.00 0.00 C ATOM 257 CD1 LEU A 14 21.321 -1.843 4.865 1.00 0.00 C ATOM 258 CD2 LEU A 14 23.303 -1.523 6.335 1.00 0.00 C ATOM 0 H LEU A 14 21.711 -0.478 2.690 1.00 0.00 H new ATOM 0 HA LEU A 14 24.260 0.436 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.184 -2.425 3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.567 -1.887 4.264 1.00 0.00 H new ATOM 0 HG LEU A 14 22.523 -0.064 4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.667 -1.530 5.679 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.865 -1.577 3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.465 -2.923 4.909 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.643 -1.220 7.148 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.453 -2.602 6.372 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.264 -1.019 6.441 1.00 0.00 H new ATOM 270 N LYS A 15 24.172 -1.025 0.570 1.00 0.00 N ATOM 271 CA LYS A 15 24.980 -1.459 -0.561 1.00 0.00 C ATOM 272 C LYS A 15 25.623 -0.261 -1.241 1.00 0.00 C ATOM 273 O LYS A 15 26.768 -0.336 -1.694 1.00 0.00 O ATOM 274 CB LYS A 15 24.128 -2.231 -1.572 1.00 0.00 C ATOM 275 CG LYS A 15 23.948 -3.677 -1.095 1.00 0.00 C ATOM 276 CD LYS A 15 22.835 -3.746 -0.034 1.00 0.00 C ATOM 277 CE LYS A 15 23.379 -4.342 1.276 1.00 0.00 C ATOM 278 NZ LYS A 15 24.254 -5.513 0.976 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.186 -0.871 0.361 1.00 0.00 H new ATOM 0 HA LYS A 15 25.761 -2.120 -0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.156 -1.751 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.606 -2.217 -2.551 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.697 -4.319 -1.940 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.883 -4.050 -0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.437 -2.748 0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 15 22.009 -4.355 -0.403 1.00 0.00 H new ATOM 0 HE2 LYS A 15 23.943 -3.586 1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 15 22.553 -4.649 1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 24.221 -6.184 1.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 23.919 -5.984 0.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 25.232 -5.189 0.837 1.00 0.00 H new ATOM 292 N ILE A 16 24.872 0.834 -1.333 1.00 0.00 N ATOM 293 CA ILE A 16 25.365 2.038 -1.984 1.00 0.00 C ATOM 294 C ILE A 16 25.837 3.083 -0.970 1.00 0.00 C ATOM 295 O ILE A 16 26.709 3.897 -1.274 1.00 0.00 O ATOM 296 CB ILE A 16 24.263 2.612 -2.902 1.00 0.00 C ATOM 297 CG1 ILE A 16 23.839 4.023 -2.464 1.00 0.00 C ATOM 298 CG2 ILE A 16 23.035 1.698 -2.879 1.00 0.00 C ATOM 299 CD1 ILE A 16 22.865 3.929 -1.287 1.00 0.00 C ATOM 0 H ILE A 16 23.924 0.909 -0.965 1.00 0.00 H new ATOM 0 HA ILE A 16 26.234 1.773 -2.586 1.00 0.00 H new ATOM 0 HB ILE A 16 24.674 2.669 -3.910 1.00 0.00 H new ATOM 0 HG12 ILE A 16 24.716 4.604 -2.177 1.00 0.00 H new ATOM 0 HG13 ILE A 16 23.369 4.546 -3.296 1.00 0.00 H new ATOM 0 HG21 ILE A 16 22.263 2.110 -3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 16 23.314 0.705 -3.231 1.00 0.00 H new ATOM 0 HG23 ILE A 16 22.653 1.628 -1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 16 22.567 4.932 -0.980 1.00 0.00 H new ATOM 0 HD12 ILE A 16 21.983 3.365 -1.589 1.00 0.00 H new ATOM 0 HD13 ILE A 16 23.351 3.423 -0.452 1.00 0.00 H new ATOM 311 N ALA A 17 25.250 3.071 0.211 1.00 0.00 N ATOM 312 CA ALA A 17 25.604 4.046 1.249 1.00 0.00 C ATOM 313 C ALA A 17 26.823 3.606 2.056 1.00 0.00 C ATOM 314 O ALA A 17 27.142 4.216 3.079 1.00 0.00 O ATOM 315 CB ALA A 17 24.425 4.253 2.202 1.00 0.00 C ATOM 0 H ALA A 17 24.528 2.404 0.484 1.00 0.00 H new ATOM 0 HA ALA A 17 25.848 4.980 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.699 4.978 2.968 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.566 4.623 1.643 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.169 3.305 2.675 1.00 0.00 H new ATOM 321 N PHE A 18 27.504 2.563 1.599 1.00 0.00 N ATOM 322 CA PHE A 18 28.694 2.072 2.293 1.00 0.00 C ATOM 323 C PHE A 18 29.905 2.276 1.403 1.00 0.00 C ATOM 324 O PHE A 18 31.032 1.916 1.755 1.00 0.00 O ATOM 325 CB PHE A 18 28.547 0.578 2.620 1.00 0.00 C ATOM 326 CG PHE A 18 28.692 0.352 4.103 1.00 0.00 C ATOM 327 CD1 PHE A 18 27.695 -0.345 4.794 1.00 0.00 C ATOM 328 CD2 PHE A 18 29.824 0.819 4.785 1.00 0.00 C ATOM 329 CE1 PHE A 18 27.824 -0.572 6.166 1.00 0.00 C ATOM 330 CE2 PHE A 18 29.950 0.594 6.162 1.00 0.00 C ATOM 331 CZ PHE A 18 28.954 -0.103 6.849 1.00 0.00 C ATOM 0 H PHE A 18 27.258 2.042 0.757 1.00 0.00 H new ATOM 0 HA PHE A 18 28.816 2.624 3.225 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.574 0.219 2.284 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.302 0.005 2.082 1.00 0.00 H new ATOM 0 HD1 PHE A 18 26.825 -0.708 4.266 1.00 0.00 H new ATOM 0 HD2 PHE A 18 30.597 1.351 4.250 1.00 0.00 H new ATOM 0 HE1 PHE A 18 27.054 -1.108 6.700 1.00 0.00 H new ATOM 0 HE2 PHE A 18 30.817 0.959 6.692 1.00 0.00 H new ATOM 0 HZ PHE A 18 29.055 -0.281 7.909 1.00 0.00 H new ATOM 341 N LYS A 19 29.646 2.835 0.234 1.00 0.00 N ATOM 342 CA LYS A 19 30.684 3.076 -0.751 1.00 0.00 C ATOM 343 C LYS A 19 30.943 4.572 -0.905 1.00 0.00 C ATOM 344 O LYS A 19 30.240 5.205 -1.667 1.00 0.00 O ATOM 345 CB LYS A 19 30.257 2.471 -2.093 1.00 0.00 C ATOM 346 CG LYS A 19 29.089 1.496 -1.885 1.00 0.00 C ATOM 347 CD LYS A 19 29.557 0.297 -1.043 1.00 0.00 C ATOM 348 CE LYS A 19 29.907 -0.877 -1.964 1.00 0.00 C ATOM 349 NZ LYS A 19 28.731 -1.226 -2.811 1.00 0.00 N1+ ATOM 350 OXT LYS A 19 31.832 5.065 -0.246 1.00 0.00 O ATOM 0 H LYS A 19 28.715 3.133 -0.058 1.00 0.00 H new ATOM 0 HA LYS A 19 31.609 2.605 -0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 19 29.961 3.264 -2.780 1.00 0.00 H new ATOM 0 HB3 LYS A 19 31.098 1.950 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 19 28.264 2.003 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 19 28.714 1.151 -2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 19 30.426 0.576 -0.447 1.00 0.00 H new ATOM 0 HD3 LYS A 19 28.773 0.003 -0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 19 30.756 -0.615 -2.595 1.00 0.00 H new ATOM 0 HE3 LYS A 19 30.207 -1.740 -1.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 28.734 -2.248 -3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 27.855 -0.971 -2.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 28.782 -0.703 -3.709 1.00 0.00 H new TER 364 LYS A 19