USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 hydrogens (2 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 ALA N :NH3+ -150:sc= 0 (180deg=-0.704) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.54) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.105 X(o=-0.11,f=-0.13) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.586 10.288 12.247 1.00 1.00 N ATOM 2 CA ALA A 1 8.454 9.041 11.465 1.00 1.00 C ATOM 3 C ALA A 1 7.528 8.027 12.151 1.00 1.00 C ATOM 4 O ALA A 1 6.460 7.789 11.603 1.00 1.00 O ATOM 5 CB ALA A 1 9.821 8.454 11.074 1.00 1.00 C ATOM 0 H1 ALA A 1 8.755 11.086 11.602 1.00 1.00 H new ATOM 0 H2 ALA A 1 7.711 10.455 12.784 1.00 1.00 H new ATOM 0 H3 ALA A 1 9.385 10.201 12.906 1.00 1.00 H new ATOM 0 HA ALA A 1 7.966 9.299 10.525 1.00 1.00 H new ATOM 0 HB1 ALA A 1 9.673 7.539 10.501 1.00 1.00 H new ATOM 0 HB2 ALA A 1 10.368 9.177 10.469 1.00 1.00 H new ATOM 0 HB3 ALA A 1 10.392 8.230 11.975 1.00 1.00 H new ATOM 13 N PRO A 2 7.869 7.433 13.320 1.00 1.00 N ATOM 14 CA PRO A 2 7.002 6.439 13.958 1.00 1.00 C ATOM 15 C PRO A 2 5.756 7.073 14.592 1.00 1.00 C ATOM 16 O PRO A 2 4.664 6.518 14.499 1.00 1.00 O ATOM 17 CB PRO A 2 7.869 5.737 15.008 1.00 1.00 C ATOM 18 CG PRO A 2 8.996 6.722 15.324 1.00 1.00 C ATOM 19 CD PRO A 2 9.060 7.674 14.130 1.00 1.00 C ATOM 0 HA PRO A 2 6.617 5.735 13.221 1.00 1.00 H new ATOM 0 HB2 PRO A 2 7.291 5.501 15.901 1.00 1.00 H new ATOM 0 HB3 PRO A 2 8.265 4.796 14.626 1.00 1.00 H new ATOM 0 HG2 PRO A 2 8.794 7.265 16.247 1.00 1.00 H new ATOM 0 HG3 PRO A 2 9.944 6.202 15.461 1.00 1.00 H new ATOM 0 HD2 PRO A 2 9.093 8.710 14.466 1.00 1.00 H new ATOM 0 HD3 PRO A 2 9.964 7.499 13.546 1.00 1.00 H new ATOM 27 N LEU A 3 5.927 8.236 15.233 1.00 1.00 N ATOM 28 CA LEU A 3 4.863 8.989 15.887 1.00 1.00 C ATOM 29 C LEU A 3 4.440 10.152 14.989 1.00 1.00 C ATOM 30 O LEU A 3 5.184 11.124 14.852 1.00 1.00 O ATOM 31 CB LEU A 3 5.328 9.434 17.290 1.00 1.00 C ATOM 32 CG LEU A 3 4.161 9.503 18.298 1.00 1.00 C ATOM 33 CD1 LEU A 3 4.644 9.245 19.730 1.00 1.00 C ATOM 34 CD2 LEU A 3 3.430 10.849 18.254 1.00 1.00 C ATOM 0 H LEU A 3 6.838 8.688 15.310 1.00 1.00 H new ATOM 0 HA LEU A 3 3.981 8.366 16.035 1.00 1.00 H new ATOM 0 HB2 LEU A 3 6.083 8.739 17.658 1.00 1.00 H new ATOM 0 HB3 LEU A 3 5.803 10.412 17.220 1.00 1.00 H new ATOM 0 HG LEU A 3 3.463 8.721 18.001 1.00 1.00 H new ATOM 0 HD11 LEU A 3 3.798 9.301 20.415 1.00 1.00 H new ATOM 0 HD12 LEU A 3 5.094 8.254 19.789 1.00 1.00 H new ATOM 0 HD13 LEU A 3 5.384 9.997 20.005 1.00 1.00 H new ATOM 0 HD21 LEU A 3 2.618 10.846 18.981 1.00 1.00 H new ATOM 0 HD22 LEU A 3 4.129 11.651 18.493 1.00 1.00 H new ATOM 0 HD23 LEU A 3 3.022 11.009 17.256 1.00 1.00 H new ATOM 46 N GLU A 4 3.251 10.013 14.391 1.00 1.00 N ATOM 47 CA GLU A 4 2.637 10.934 13.424 1.00 1.00 C ATOM 48 C GLU A 4 3.413 10.992 12.081 1.00 1.00 C ATOM 49 O GLU A 4 4.624 10.747 12.041 1.00 1.00 O ATOM 50 CB GLU A 4 2.429 12.321 14.087 1.00 1.00 C ATOM 51 CG GLU A 4 1.012 12.906 13.940 1.00 1.00 C ATOM 52 CD GLU A 4 0.410 13.325 15.292 1.00 1.00 C ATOM 53 OE1 GLU A 4 -0.151 12.442 15.983 1.00 1.00 O ATOM 54 OE2 GLU A 4 0.513 14.529 15.622 1.00 1.00 O ATOM 0 H GLU A 4 2.655 9.207 14.580 1.00 1.00 H new ATOM 0 HA GLU A 4 1.654 10.552 13.148 1.00 1.00 H new ATOM 0 HB2 GLU A 4 2.664 12.239 15.148 1.00 1.00 H new ATOM 0 HB3 GLU A 4 3.142 13.024 13.656 1.00 1.00 H new ATOM 0 HG2 GLU A 4 1.045 13.770 13.276 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.363 12.167 13.469 1.00 1.00 H new ATOM 61 N PRO A 5 2.744 11.292 10.947 1.00 1.00 N ATOM 62 CA PRO A 5 3.427 11.407 9.666 1.00 1.00 C ATOM 63 C PRO A 5 4.282 12.679 9.615 1.00 1.00 C ATOM 64 O PRO A 5 3.882 13.738 10.099 1.00 1.00 O ATOM 65 CB PRO A 5 2.329 11.394 8.599 1.00 1.00 C ATOM 66 CG PRO A 5 1.041 11.786 9.326 1.00 1.00 C ATOM 67 CD PRO A 5 1.327 11.594 10.814 1.00 1.00 C ATOM 0 HA PRO A 5 4.123 10.585 9.500 1.00 1.00 H new ATOM 0 HB2 PRO A 5 2.555 12.096 7.796 1.00 1.00 H new ATOM 0 HB3 PRO A 5 2.237 10.408 8.144 1.00 1.00 H new ATOM 0 HG2 PRO A 5 0.769 12.819 9.110 1.00 1.00 H new ATOM 0 HG3 PRO A 5 0.206 11.163 9.005 1.00 1.00 H new ATOM 0 HD2 PRO A 5 1.072 12.494 11.374 1.00 1.00 H new ATOM 0 HD3 PRO A 5 0.722 10.784 11.220 1.00 1.00 H new ATOM 75 N GLU A 6 5.454 12.582 8.982 1.00 1.00 N ATOM 76 CA GLU A 6 6.371 13.704 8.777 1.00 1.00 C ATOM 77 C GLU A 6 6.114 14.371 7.416 1.00 1.00 C ATOM 78 O GLU A 6 6.722 14.026 6.406 1.00 1.00 O ATOM 79 CB GLU A 6 7.837 13.273 8.982 1.00 1.00 C ATOM 80 CG GLU A 6 8.279 11.996 8.243 1.00 1.00 C ATOM 81 CD GLU A 6 9.812 11.907 8.173 1.00 1.00 C ATOM 82 OE1 GLU A 6 10.404 12.502 7.242 1.00 1.00 O ATOM 83 OE2 GLU A 6 10.398 11.272 9.082 1.00 1.00 O ATOM 0 H GLU A 6 5.798 11.705 8.591 1.00 1.00 H new ATOM 0 HA GLU A 6 6.176 14.462 9.535 1.00 1.00 H new ATOM 0 HB2 GLU A 6 8.483 14.093 8.666 1.00 1.00 H new ATOM 0 HB3 GLU A 6 8.005 13.127 10.049 1.00 1.00 H new ATOM 0 HG2 GLU A 6 7.883 11.119 8.755 1.00 1.00 H new ATOM 0 HG3 GLU A 6 7.864 11.992 7.235 1.00 1.00 H new ATOM 90 N TYR A 7 5.191 15.339 7.385 1.00 1.00 N ATOM 91 CA TYR A 7 4.806 16.072 6.178 1.00 1.00 C ATOM 92 C TYR A 7 5.214 17.558 6.301 1.00 1.00 C ATOM 93 O TYR A 7 4.427 18.391 6.745 1.00 1.00 O ATOM 94 CB TYR A 7 3.314 15.830 5.867 1.00 1.00 C ATOM 95 CG TYR A 7 2.329 16.345 6.903 1.00 1.00 C ATOM 96 CD1 TYR A 7 2.121 15.634 8.101 1.00 1.00 C ATOM 97 CD2 TYR A 7 1.659 17.566 6.691 1.00 1.00 C ATOM 98 CE1 TYR A 7 1.289 16.159 9.108 1.00 1.00 C ATOM 99 CE2 TYR A 7 0.829 18.100 7.692 1.00 1.00 C ATOM 100 CZ TYR A 7 0.642 17.398 8.901 1.00 1.00 C ATOM 101 OH TYR A 7 -0.181 17.915 9.852 1.00 1.00 O ATOM 0 H TYR A 7 4.682 15.639 8.216 1.00 1.00 H new ATOM 0 HA TYR A 7 5.349 15.697 5.310 1.00 1.00 H new ATOM 0 HB2 TYR A 7 3.082 16.296 4.910 1.00 1.00 H new ATOM 0 HB3 TYR A 7 3.157 14.758 5.746 1.00 1.00 H new ATOM 0 HD1 TYR A 7 2.603 14.679 8.248 1.00 1.00 H new ATOM 0 HD2 TYR A 7 1.783 18.093 5.757 1.00 1.00 H new ATOM 0 HE1 TYR A 7 1.146 15.619 10.032 1.00 1.00 H new ATOM 0 HE2 TYR A 7 0.335 19.047 7.535 1.00 1.00 H new ATOM 0 HH TYR A 7 -0.539 18.773 9.543 1.00 1.00 H new ATOM 111 N PRO A 8 6.450 17.939 5.919 1.00 1.00 N ATOM 112 CA PRO A 8 6.867 19.344 5.907 1.00 1.00 C ATOM 113 C PRO A 8 6.240 20.154 4.749 1.00 1.00 C ATOM 114 O PRO A 8 6.449 21.364 4.655 1.00 1.00 O ATOM 115 CB PRO A 8 8.396 19.307 5.855 1.00 1.00 C ATOM 116 CG PRO A 8 8.746 17.957 5.224 1.00 1.00 C ATOM 117 CD PRO A 8 7.517 17.074 5.436 1.00 1.00 C ATOM 0 HA PRO A 8 6.513 19.869 6.794 1.00 1.00 H new ATOM 0 HB2 PRO A 8 8.789 20.132 5.262 1.00 1.00 H new ATOM 0 HB3 PRO A 8 8.826 19.398 6.853 1.00 1.00 H new ATOM 0 HG2 PRO A 8 8.972 18.067 4.163 1.00 1.00 H new ATOM 0 HG3 PRO A 8 9.628 17.521 5.694 1.00 1.00 H new ATOM 0 HD2 PRO A 8 7.227 16.587 4.505 1.00 1.00 H new ATOM 0 HD3 PRO A 8 7.729 16.284 6.157 1.00 1.00 H new ATOM 125 N GLY A 9 5.458 19.499 3.881 1.00 1.00 N ATOM 126 CA GLY A 9 4.692 20.104 2.800 1.00 1.00 C ATOM 127 C GLY A 9 3.800 19.066 2.117 1.00 1.00 C ATOM 128 O GLY A 9 2.842 18.583 2.716 1.00 1.00 O ATOM 0 H GLY A 9 5.341 18.486 3.921 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.078 20.915 3.193 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.371 20.543 2.069 1.00 1.00 H new ATOM 132 N ASP A 10 4.127 18.722 0.869 1.00 1.00 N ATOM 133 CA ASP A 10 3.343 17.890 -0.040 1.00 1.00 C ATOM 134 C ASP A 10 4.183 16.727 -0.599 1.00 1.00 C ATOM 135 O ASP A 10 4.657 16.761 -1.735 1.00 1.00 O ATOM 136 CB ASP A 10 2.688 18.770 -1.132 1.00 1.00 C ATOM 137 CG ASP A 10 3.480 20.002 -1.635 1.00 1.00 C ATOM 138 OD1 ASP A 10 4.720 20.077 -1.439 1.00 1.00 O ATOM 139 OD2 ASP A 10 2.791 20.925 -2.146 1.00 1.00 O ATOM 0 H ASP A 10 4.999 19.037 0.443 1.00 1.00 H new ATOM 0 HA ASP A 10 2.530 17.418 0.511 1.00 1.00 H new ATOM 0 HB2 ASP A 10 2.475 18.135 -1.992 1.00 1.00 H new ATOM 0 HB3 ASP A 10 1.729 19.121 -0.750 1.00 1.00 H new ATOM 144 N ASN A 11 4.370 15.681 0.220 1.00 1.00 N ATOM 145 CA ASN A 11 5.209 14.522 -0.102 1.00 1.00 C ATOM 146 C ASN A 11 4.960 13.335 0.851 1.00 1.00 C ATOM 147 O ASN A 11 5.782 13.021 1.711 1.00 1.00 O ATOM 148 CB ASN A 11 6.697 14.935 -0.138 1.00 1.00 C ATOM 149 CG ASN A 11 7.225 15.535 1.167 1.00 1.00 C ATOM 150 OD1 ASN A 11 6.829 16.601 1.616 1.00 1.00 O ATOM 151 ND2 ASN A 11 8.166 14.874 1.808 1.00 1.00 N ATOM 0 H ASN A 11 3.934 15.618 1.140 1.00 1.00 H new ATOM 0 HA ASN A 11 4.929 14.171 -1.095 1.00 1.00 H new ATOM 0 HB2 ASN A 11 7.297 14.060 -0.389 1.00 1.00 H new ATOM 0 HB3 ASN A 11 6.840 15.660 -0.939 1.00 1.00 H new ATOM 0 HD21 ASN A 11 8.558 15.252 2.671 1.00 1.00 H new ATOM 0 HD22 ASN A 11 8.503 13.984 1.442 1.00 1.00 H new ATOM 158 N ALA A 12 3.844 12.623 0.670 1.00 1.00 N ATOM 159 CA ALA A 12 3.594 11.362 1.367 1.00 1.00 C ATOM 160 C ALA A 12 4.319 10.223 0.632 1.00 1.00 C ATOM 161 O ALA A 12 3.738 9.523 -0.200 1.00 1.00 O ATOM 162 CB ALA A 12 2.084 11.149 1.530 1.00 1.00 C ATOM 0 H ALA A 12 3.093 12.904 0.039 1.00 1.00 H new ATOM 0 HA ALA A 12 4.001 11.383 2.378 1.00 1.00 H new ATOM 0 HB1 ALA A 12 1.903 10.208 2.050 1.00 1.00 H new ATOM 0 HB2 ALA A 12 1.661 11.970 2.109 1.00 1.00 H new ATOM 0 HB3 ALA A 12 1.613 11.117 0.548 1.00 1.00 H new ATOM 168 N THR A 13 5.616 10.071 0.930 1.00 1.00 N ATOM 169 CA THR A 13 6.469 8.978 0.446 1.00 1.00 C ATOM 170 C THR A 13 5.817 7.604 0.698 1.00 1.00 C ATOM 171 O THR A 13 5.029 7.450 1.638 1.00 1.00 O ATOM 172 CB THR A 13 7.865 9.041 1.109 1.00 1.00 C ATOM 173 OG1 THR A 13 7.740 9.039 2.514 1.00 1.00 O ATOM 174 CG2 THR A 13 8.631 10.303 0.696 1.00 1.00 C ATOM 0 H THR A 13 6.116 10.725 1.533 1.00 1.00 H new ATOM 0 HA THR A 13 6.587 9.102 -0.630 1.00 1.00 H new ATOM 0 HB THR A 13 8.417 8.163 0.774 1.00 1.00 H new ATOM 0 HG1 THR A 13 8.630 9.077 2.922 1.00 1.00 H new ATOM 0 HG21 THR A 13 9.607 10.312 1.182 1.00 1.00 H new ATOM 0 HG22 THR A 13 8.764 10.310 -0.386 1.00 1.00 H new ATOM 0 HG23 THR A 13 8.067 11.186 0.998 1.00 1.00 H new ATOM 182 N PRO A 14 6.137 6.566 -0.107 1.00 1.00 N ATOM 183 CA PRO A 14 5.584 5.221 0.062 1.00 1.00 C ATOM 184 C PRO A 14 6.225 4.478 1.256 1.00 1.00 C ATOM 185 O PRO A 14 6.721 3.361 1.133 1.00 1.00 O ATOM 186 CB PRO A 14 5.762 4.540 -1.303 1.00 1.00 C ATOM 187 CG PRO A 14 6.963 5.241 -1.936 1.00 1.00 C ATOM 188 CD PRO A 14 7.025 6.614 -1.264 1.00 1.00 C ATOM 0 HA PRO A 14 4.528 5.227 0.331 1.00 1.00 H new ATOM 0 HB2 PRO A 14 5.942 3.471 -1.191 1.00 1.00 H new ATOM 0 HB3 PRO A 14 4.870 4.650 -1.919 1.00 1.00 H new ATOM 0 HG2 PRO A 14 7.881 4.678 -1.768 1.00 1.00 H new ATOM 0 HG3 PRO A 14 6.840 5.336 -3.015 1.00 1.00 H new ATOM 0 HD2 PRO A 14 8.045 6.847 -0.957 1.00 1.00 H new ATOM 0 HD3 PRO A 14 6.714 7.396 -1.956 1.00 1.00 H new ATOM 196 N GLU A 15 6.198 5.108 2.434 1.00 1.00 N ATOM 197 CA GLU A 15 6.652 4.562 3.717 1.00 1.00 C ATOM 198 C GLU A 15 5.500 3.974 4.551 1.00 1.00 C ATOM 199 O GLU A 15 5.731 3.114 5.398 1.00 1.00 O ATOM 200 CB GLU A 15 7.422 5.653 4.482 1.00 1.00 C ATOM 201 CG GLU A 15 6.561 6.821 5.007 1.00 1.00 C ATOM 202 CD GLU A 15 6.535 6.873 6.539 1.00 1.00 C ATOM 203 OE1 GLU A 15 7.581 7.248 7.117 1.00 1.00 O ATOM 204 OE2 GLU A 15 5.471 6.537 7.107 1.00 1.00 O ATOM 0 H GLU A 15 5.841 6.059 2.523 1.00 1.00 H new ATOM 0 HA GLU A 15 7.321 3.724 3.520 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.932 5.190 5.327 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.194 6.058 3.827 1.00 1.00 H new ATOM 0 HG2 GLU A 15 6.951 7.762 4.619 1.00 1.00 H new ATOM 0 HG3 GLU A 15 5.543 6.719 4.631 1.00 1.00 H new ATOM 211 N GLN A 16 4.259 4.384 4.244 1.00 1.00 N ATOM 212 CA GLN A 16 3.031 3.963 4.918 1.00 1.00 C ATOM 213 C GLN A 16 2.026 3.377 3.923 1.00 1.00 C ATOM 214 O GLN A 16 1.522 2.273 4.122 1.00 1.00 O ATOM 215 CB GLN A 16 2.418 5.154 5.677 1.00 1.00 C ATOM 216 CG GLN A 16 1.519 4.687 6.830 1.00 1.00 C ATOM 217 CD GLN A 16 2.340 4.150 8.001 1.00 1.00 C ATOM 218 OE1 GLN A 16 2.520 2.952 8.169 1.00 1.00 O ATOM 219 NE2 GLN A 16 2.867 5.021 8.838 1.00 1.00 N ATOM 0 H GLN A 16 4.082 5.045 3.488 1.00 1.00 H new ATOM 0 HA GLN A 16 3.280 3.178 5.632 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.215 5.785 6.069 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.837 5.766 4.987 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.900 5.518 7.169 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.842 3.911 6.473 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.716 6.020 8.697 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.426 4.696 9.627 1.00 1.00 H new ATOM 228 N MET A 17 1.772 4.080 2.808 1.00 1.00 N ATOM 229 CA MET A 17 0.889 3.591 1.744 1.00 1.00 C ATOM 230 C MET A 17 1.363 2.251 1.161 1.00 1.00 C ATOM 231 O MET A 17 0.536 1.469 0.712 1.00 1.00 O ATOM 232 CB MET A 17 0.736 4.647 0.633 1.00 1.00 C ATOM 233 CG MET A 17 -0.736 4.976 0.360 1.00 1.00 C ATOM 234 SD MET A 17 -1.728 3.579 -0.236 1.00 1.00 S ATOM 235 CE MET A 17 -3.225 4.448 -0.762 1.00 1.00 C ATOM 0 H MET A 17 2.172 4.999 2.622 1.00 1.00 H new ATOM 0 HA MET A 17 -0.087 3.414 2.196 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.265 5.556 0.920 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.203 4.282 -0.282 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.185 5.357 1.277 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.784 5.778 -0.376 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.943 3.729 -1.157 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.663 4.967 0.090 1.00 1.00 H new ATOM 0 HE3 MET A 17 -2.972 5.172 -1.537 1.00 1.00 H new ATOM 245 N ALA A 18 2.663 1.937 1.247 1.00 1.00 N ATOM 246 CA ALA A 18 3.219 0.638 0.872 1.00 1.00 C ATOM 247 C ALA A 18 2.521 -0.550 1.569 1.00 1.00 C ATOM 248 O ALA A 18 2.402 -1.617 0.971 1.00 1.00 O ATOM 249 CB ALA A 18 4.723 0.660 1.165 1.00 1.00 C ATOM 0 H ALA A 18 3.367 2.593 1.586 1.00 1.00 H new ATOM 0 HA ALA A 18 3.043 0.480 -0.192 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.161 -0.300 0.893 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.195 1.452 0.584 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.884 0.844 2.227 1.00 1.00 H new ATOM 255 N GLN A 19 2.010 -0.360 2.796 1.00 1.00 N ATOM 256 CA GLN A 19 1.222 -1.360 3.524 1.00 1.00 C ATOM 257 C GLN A 19 -0.187 -1.508 2.925 1.00 1.00 C ATOM 258 O GLN A 19 -0.565 -2.596 2.498 1.00 1.00 O ATOM 259 CB GLN A 19 1.184 -0.991 5.025 1.00 1.00 C ATOM 260 CG GLN A 19 1.941 -1.986 5.922 1.00 1.00 C ATOM 261 CD GLN A 19 1.003 -2.948 6.652 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.802 -4.091 6.262 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.407 -2.505 7.745 1.00 1.00 N ATOM 0 H GLN A 19 2.137 0.508 3.316 1.00 1.00 H new ATOM 0 HA GLN A 19 1.699 -2.335 3.423 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.611 0.003 5.157 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.145 -0.937 5.351 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.641 -2.558 5.314 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.531 -1.434 6.654 1.00 1.00 H new ATOM 0 HE21 GLN A 19 0.576 -1.552 8.068 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.222 -3.116 8.266 1.00 1.00 H new ATOM 272 N TYR A 20 -0.956 -0.413 2.853 1.00 1.00 N ATOM 273 CA TYR A 20 -2.302 -0.392 2.261 1.00 1.00 C ATOM 274 C TYR A 20 -2.316 -0.858 0.792 1.00 1.00 C ATOM 275 O TYR A 20 -3.183 -1.634 0.389 1.00 1.00 O ATOM 276 CB TYR A 20 -2.885 1.027 2.387 1.00 1.00 C ATOM 277 CG TYR A 20 -3.804 1.236 3.578 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.302 1.177 4.896 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.173 1.497 3.364 1.00 1.00 C ATOM 280 CE1 TYR A 20 -4.167 1.374 5.989 1.00 1.00 C ATOM 281 CE2 TYR A 20 -6.042 1.692 4.454 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.540 1.625 5.772 1.00 1.00 C ATOM 283 OH TYR A 20 -6.374 1.776 6.835 1.00 1.00 O ATOM 0 H TYR A 20 -0.657 0.495 3.209 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.920 -1.102 2.811 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.062 1.738 2.452 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.436 1.260 1.476 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.254 0.981 5.066 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.558 1.548 2.356 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -3.780 1.333 6.996 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.089 1.892 4.283 1.00 1.00 H new ATOM 0 HH TYR A 20 -7.285 1.944 6.515 1.00 1.00 H new ATOM 293 N ALA A 21 -1.335 -0.432 -0.008 1.00 1.00 N ATOM 294 CA ALA A 21 -1.141 -0.872 -1.388 1.00 1.00 C ATOM 295 C ALA A 21 -0.898 -2.387 -1.475 1.00 1.00 C ATOM 296 O ALA A 21 -1.542 -3.073 -2.276 1.00 1.00 O ATOM 297 CB ALA A 21 0.027 -0.085 -1.990 1.00 1.00 C ATOM 0 H ALA A 21 -0.637 0.246 0.296 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.049 -0.675 -1.958 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.186 -0.401 -3.021 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.203 0.980 -1.968 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.930 -0.273 -1.410 1.00 1.00 H new ATOM 303 N ALA A 22 -0.021 -2.921 -0.612 1.00 1.00 N ATOM 304 CA ALA A 22 0.182 -4.361 -0.487 1.00 1.00 C ATOM 305 C ALA A 22 -1.093 -5.105 -0.054 1.00 1.00 C ATOM 306 O ALA A 22 -1.203 -6.290 -0.356 1.00 1.00 O ATOM 307 CB ALA A 22 1.344 -4.636 0.474 1.00 1.00 C ATOM 0 H ALA A 22 0.562 -2.365 0.013 1.00 1.00 H new ATOM 0 HA ALA A 22 0.434 -4.749 -1.474 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.494 -5.712 0.566 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.253 -4.175 0.087 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.113 -4.217 1.453 1.00 1.00 H new ATOM 313 N GLU A 23 -2.058 -4.429 0.589 1.00 1.00 N ATOM 314 CA GLU A 23 -3.390 -4.957 0.896 1.00 1.00 C ATOM 315 C GLU A 23 -4.285 -5.010 -0.354 1.00 1.00 C ATOM 316 O GLU A 23 -4.866 -6.059 -0.640 1.00 1.00 O ATOM 317 CB GLU A 23 -4.080 -4.147 2.017 1.00 1.00 C ATOM 318 CG GLU A 23 -4.807 -5.102 2.980 1.00 1.00 C ATOM 319 CD GLU A 23 -5.945 -4.442 3.771 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.931 -4.029 3.121 1.00 1.00 O ATOM 321 OE2 GLU A 23 -5.850 -4.419 5.020 1.00 1.00 O ATOM 0 H GLU A 23 -1.926 -3.473 0.918 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.247 -5.977 1.252 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.340 -3.560 2.562 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.790 -3.442 1.584 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.212 -5.938 2.410 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.082 -5.515 3.682 1.00 1.00 H new ATOM 328 N LEU A 24 -4.365 -3.919 -1.134 1.00 1.00 N ATOM 329 CA LEU A 24 -5.172 -3.861 -2.362 1.00 1.00 C ATOM 330 C LEU A 24 -4.829 -4.987 -3.342 1.00 1.00 C ATOM 331 O LEU A 24 -5.734 -5.594 -3.912 1.00 1.00 O ATOM 332 CB LEU A 24 -5.032 -2.499 -3.074 1.00 1.00 C ATOM 333 CG LEU A 24 -6.351 -1.703 -3.097 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.571 -0.995 -1.759 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.362 -0.687 -4.252 1.00 1.00 C ATOM 0 H LEU A 24 -3.870 -3.051 -0.929 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.206 -3.990 -2.043 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.265 -1.909 -2.573 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.692 -2.661 -4.097 1.00 1.00 H new ATOM 0 HG LEU A 24 -7.168 -2.406 -3.258 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.507 -0.437 -1.792 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.617 -1.734 -0.959 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.746 -0.308 -1.571 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.304 -0.139 -4.245 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -5.535 0.012 -4.130 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.255 -1.213 -5.201 1.00 1.00 H new ATOM 347 N ARG A 25 -3.536 -5.309 -3.499 1.00 1.00 N ATOM 348 CA ARG A 25 -3.073 -6.474 -4.271 1.00 1.00 C ATOM 349 C ARG A 25 -3.807 -7.763 -3.874 1.00 1.00 C ATOM 350 O ARG A 25 -4.162 -8.566 -4.738 1.00 1.00 O ATOM 351 CB ARG A 25 -1.547 -6.611 -4.104 1.00 1.00 C ATOM 352 CG ARG A 25 -1.025 -7.962 -4.625 1.00 1.00 C ATOM 353 CD ARG A 25 0.501 -8.101 -4.518 1.00 1.00 C ATOM 354 NE ARG A 25 0.886 -9.268 -3.698 1.00 1.00 N ATOM 355 CZ ARG A 25 0.737 -10.552 -4.009 1.00 1.00 C ATOM 356 NH1 ARG A 25 0.260 -10.937 -5.172 1.00 1.00 N ATOM 357 NH2 ARG A 25 1.063 -11.484 -3.145 1.00 1.00 N ATOM 0 H ARG A 25 -2.776 -4.765 -3.091 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.306 -6.312 -5.323 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.050 -5.801 -4.638 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.287 -6.505 -3.051 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.497 -8.768 -4.064 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.323 -8.082 -5.667 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.928 -8.200 -5.516 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.919 -7.195 -4.081 1.00 1.00 H new ATOM 0 HE ARG A 25 1.313 -9.067 -2.794 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -0.009 -10.242 -5.868 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.159 -11.931 -5.378 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.432 -11.225 -2.230 1.00 1.00 H new ATOM 0 HH22 ARG A 25 0.947 -12.468 -3.388 1.00 1.00 H new ATOM 371 N ARG A 26 -4.005 -7.975 -2.569 1.00 1.00 N ATOM 372 CA ARG A 26 -4.673 -9.159 -2.008 1.00 1.00 C ATOM 373 C ARG A 26 -6.176 -9.039 -2.213 1.00 1.00 C ATOM 374 O ARG A 26 -6.807 -9.980 -2.696 1.00 1.00 O ATOM 375 CB ARG A 26 -4.347 -9.351 -0.512 1.00 1.00 C ATOM 376 CG ARG A 26 -2.949 -8.844 -0.129 1.00 1.00 C ATOM 377 CD ARG A 26 -2.376 -9.446 1.159 1.00 1.00 C ATOM 378 NE ARG A 26 -1.071 -10.098 0.914 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.858 -11.274 0.331 1.00 1.00 C ATOM 380 NH1 ARG A 26 -1.861 -12.001 -0.104 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.365 -11.746 0.190 1.00 1.00 N ATOM 0 H ARG A 26 -3.699 -7.314 -1.855 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.300 -10.038 -2.533 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.093 -8.828 0.086 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.424 -10.409 -0.263 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.263 -9.057 -0.949 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.988 -7.760 -0.020 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.259 -8.663 1.908 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.078 -10.174 1.566 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.244 -9.590 1.227 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.818 -11.666 0.003 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.683 -12.901 -0.549 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.162 -11.208 0.530 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.514 -12.650 -0.259 1.00 1.00 H new ATOM 395 N TYR A 27 -6.715 -7.853 -1.908 1.00 1.00 N ATOM 396 CA TYR A 27 -8.113 -7.494 -2.106 1.00 1.00 C ATOM 397 C TYR A 27 -8.562 -7.777 -3.541 1.00 1.00 C ATOM 398 O TYR A 27 -9.609 -8.372 -3.729 1.00 1.00 O ATOM 399 CB TYR A 27 -8.338 -6.026 -1.716 1.00 1.00 C ATOM 400 CG TYR A 27 -9.744 -5.727 -1.231 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.200 -6.300 -0.026 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.581 -4.855 -1.956 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.484 -5.996 0.465 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.862 -4.541 -1.465 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.312 -5.099 -0.250 1.00 1.00 C ATOM 406 OH TYR A 27 -13.525 -4.732 0.244 1.00 1.00 O ATOM 0 H TYR A 27 -6.166 -7.095 -1.503 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.729 -8.116 -1.456 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.629 -5.756 -0.933 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.119 -5.394 -2.577 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.561 -6.976 0.523 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.240 -4.428 -2.887 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.835 -6.445 1.382 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.502 -3.871 -2.020 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.957 -4.110 -0.378 1.00 1.00 H new ATOM 416 N ILE A 28 -7.741 -7.446 -4.545 1.00 1.00 N ATOM 417 CA ILE A 28 -7.963 -7.746 -5.966 1.00 1.00 C ATOM 418 C ILE A 28 -8.209 -9.240 -6.213 1.00 1.00 C ATOM 419 O ILE A 28 -9.236 -9.592 -6.796 1.00 1.00 O ATOM 420 CB ILE A 28 -6.779 -7.196 -6.795 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.955 -5.676 -7.000 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.647 -7.919 -8.145 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.650 -4.970 -7.398 1.00 1.00 C ATOM 0 H ILE A 28 -6.869 -6.942 -4.384 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.875 -7.247 -6.292 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.857 -7.380 -6.243 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.705 -5.503 -7.772 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.336 -5.232 -6.080 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.804 -7.505 -8.699 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.481 -8.983 -7.973 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.562 -7.783 -8.722 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.838 -3.904 -7.528 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.905 -5.115 -6.616 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.280 -5.390 -8.333 1.00 1.00 H new ATOM 435 N ASN A 29 -7.288 -10.115 -5.786 1.00 1.00 N ATOM 436 CA ASN A 29 -7.442 -11.568 -5.918 1.00 1.00 C ATOM 437 C ASN A 29 -8.710 -12.044 -5.182 1.00 1.00 C ATOM 438 O ASN A 29 -9.479 -12.842 -5.711 1.00 1.00 O ATOM 439 CB ASN A 29 -6.149 -12.237 -5.406 1.00 1.00 C ATOM 440 CG ASN A 29 -5.983 -13.689 -5.848 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.861 -14.525 -5.732 1.00 1.00 O ATOM 442 ND2 ASN A 29 -4.819 -14.054 -6.346 1.00 1.00 N ATOM 0 H ASN A 29 -6.415 -9.834 -5.339 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.581 -11.856 -6.960 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.292 -11.662 -5.755 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.138 -12.196 -4.317 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -4.666 -15.023 -6.627 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -4.071 -13.368 -6.451 1.00 1.00 H new ATOM 449 N MET A 30 -8.979 -11.461 -4.007 1.00 1.00 N ATOM 450 CA MET A 30 -10.184 -11.671 -3.196 1.00 1.00 C ATOM 451 C MET A 30 -11.476 -11.061 -3.771 1.00 1.00 C ATOM 452 O MET A 30 -12.557 -11.373 -3.272 1.00 1.00 O ATOM 453 CB MET A 30 -9.905 -11.124 -1.789 1.00 1.00 C ATOM 454 CG MET A 30 -9.126 -12.149 -0.956 1.00 1.00 C ATOM 455 SD MET A 30 -10.172 -13.051 0.219 1.00 1.00 S ATOM 456 CE MET A 30 -10.186 -11.819 1.552 1.00 1.00 C ATOM 0 H MET A 30 -8.333 -10.800 -3.576 1.00 1.00 H new ATOM 0 HA MET A 30 -10.380 -12.743 -3.185 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.336 -10.197 -1.860 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.846 -10.884 -1.293 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.644 -12.861 -1.625 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.333 -11.638 -0.410 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.786 -12.189 2.383 1.00 1.00 H new ATOM 0 HE2 MET A 30 -9.166 -11.640 1.893 1.00 1.00 H new ATOM 0 HE3 MET A 30 -10.614 -10.887 1.182 1.00 1.00 H new ATOM 466 N LEU A 31 -11.388 -10.249 -4.831 1.00 1.00 N ATOM 467 CA LEU A 31 -12.518 -9.631 -5.528 1.00 1.00 C ATOM 468 C LEU A 31 -12.680 -10.180 -6.952 1.00 1.00 C ATOM 469 O LEU A 31 -13.577 -9.744 -7.672 1.00 1.00 O ATOM 470 CB LEU A 31 -12.354 -8.091 -5.511 1.00 1.00 C ATOM 471 CG LEU A 31 -13.694 -7.344 -5.326 1.00 1.00 C ATOM 472 CD1 LEU A 31 -13.616 -6.390 -4.126 1.00 1.00 C ATOM 473 CD2 LEU A 31 -14.124 -6.564 -6.575 1.00 1.00 C ATOM 0 H LEU A 31 -10.490 -9.995 -5.242 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.438 -9.887 -5.002 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -11.675 -7.812 -4.706 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.891 -7.770 -6.444 1.00 1.00 H new ATOM 0 HG LEU A 31 -14.449 -8.109 -5.146 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.568 -5.872 -4.010 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -13.400 -6.959 -3.222 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -12.824 -5.660 -4.292 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -15.072 -6.061 -6.382 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -13.364 -5.823 -6.821 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -14.243 -7.253 -7.411 1.00 1.00 H new ATOM 485 N THR A 32 -11.806 -11.112 -7.364 1.00 1.00 N ATOM 486 CA THR A 32 -11.771 -11.735 -8.697 1.00 1.00 C ATOM 487 C THR A 32 -11.680 -10.685 -9.824 1.00 1.00 C ATOM 488 O THR A 32 -12.031 -10.953 -10.971 1.00 1.00 O ATOM 489 CB THR A 32 -12.942 -12.738 -8.834 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.996 -13.554 -7.682 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.810 -13.731 -9.993 1.00 1.00 C ATOM 0 H THR A 32 -11.073 -11.467 -6.751 1.00 1.00 H new ATOM 0 HA THR A 32 -10.854 -12.314 -8.807 1.00 1.00 H new ATOM 0 HB THR A 32 -13.818 -12.109 -8.994 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.738 -14.189 -7.765 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.677 -14.391 -10.007 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.754 -13.185 -10.935 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.905 -14.324 -9.863 1.00 1.00 H new ATOM 499 N ARG A 33 -11.185 -9.477 -9.506 1.00 1.00 N ATOM 500 CA ARG A 33 -11.160 -8.318 -10.402 1.00 1.00 C ATOM 501 C ARG A 33 -9.734 -7.767 -10.537 1.00 1.00 C ATOM 502 O ARG A 33 -9.382 -6.804 -9.843 1.00 1.00 O ATOM 503 CB ARG A 33 -12.163 -7.254 -9.935 1.00 1.00 C ATOM 504 CG ARG A 33 -12.357 -6.184 -11.030 1.00 1.00 C ATOM 505 CD ARG A 33 -12.297 -4.761 -10.473 1.00 1.00 C ATOM 506 NE ARG A 33 -10.955 -4.451 -9.949 1.00 1.00 N ATOM 507 CZ ARG A 33 -10.628 -3.469 -9.123 1.00 1.00 C ATOM 508 NH1 ARG A 33 -11.532 -2.641 -8.652 1.00 1.00 N ATOM 509 NH2 ARG A 33 -9.384 -3.305 -8.747 1.00 1.00 N ATOM 0 H ARG A 33 -10.780 -9.279 -8.591 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.471 -8.632 -11.398 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -13.119 -7.723 -9.702 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -11.806 -6.785 -9.018 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -11.588 -6.305 -11.793 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -13.318 -6.339 -11.519 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -12.558 -4.049 -11.256 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -13.036 -4.647 -9.680 1.00 1.00 H new ATOM 0 HE ARG A 33 -10.196 -5.059 -10.256 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -12.510 -2.747 -8.921 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -11.256 -1.892 -8.017 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.660 -3.936 -9.091 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -9.139 -2.546 -8.111 1.00 1.00 H new ATOM 523 N PRO A 34 -8.910 -8.349 -11.430 1.00 1.00 N ATOM 524 CA PRO A 34 -7.543 -7.903 -11.637 1.00 1.00 C ATOM 525 C PRO A 34 -7.489 -6.463 -12.162 1.00 1.00 C ATOM 526 O PRO A 34 -8.478 -5.909 -12.646 1.00 1.00 O ATOM 527 CB PRO A 34 -6.894 -8.934 -12.566 1.00 1.00 C ATOM 528 CG PRO A 34 -8.054 -9.651 -13.258 1.00 1.00 C ATOM 529 CD PRO A 34 -9.287 -9.365 -12.403 1.00 1.00 C ATOM 0 HA PRO A 34 -6.984 -7.855 -10.702 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -6.242 -8.451 -13.294 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.279 -9.636 -12.003 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -8.190 -9.284 -14.275 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -7.866 -10.722 -13.328 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -10.113 -9.016 -13.023 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -9.626 -10.271 -11.901 1.00 1.00 H new ATOM 537 N ARG A 35 -6.311 -5.840 -12.036 1.00 1.00 N ATOM 538 CA ARG A 35 -6.031 -4.502 -12.569 1.00 1.00 C ATOM 539 C ARG A 35 -6.289 -4.470 -14.082 1.00 1.00 C ATOM 540 O ARG A 35 -5.766 -5.301 -14.826 1.00 1.00 O ATOM 541 CB ARG A 35 -4.603 -4.062 -12.196 1.00 1.00 C ATOM 542 CG ARG A 35 -3.512 -4.904 -12.880 1.00 1.00 C ATOM 543 CD ARG A 35 -2.184 -4.880 -12.111 1.00 1.00 C ATOM 544 NE ARG A 35 -1.280 -5.954 -12.569 1.00 1.00 N ATOM 545 CZ ARG A 35 -1.412 -7.257 -12.338 1.00 1.00 C ATOM 546 NH1 ARG A 35 -2.342 -7.729 -11.537 1.00 1.00 N ATOM 547 NH2 ARG A 35 -0.620 -8.126 -12.920 1.00 1.00 N ATOM 0 H ARG A 35 -5.515 -6.257 -11.554 1.00 1.00 H new ATOM 0 HA ARG A 35 -6.709 -3.779 -12.115 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -4.469 -3.015 -12.468 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -4.480 -4.128 -11.115 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -3.857 -5.934 -12.972 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -3.350 -4.531 -13.891 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -1.701 -3.912 -12.246 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -2.377 -4.994 -11.044 1.00 1.00 H new ATOM 0 HE ARG A 35 -0.471 -5.667 -13.119 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -2.988 -7.090 -11.073 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -2.418 -8.734 -11.380 1.00 1.00 H new ATOM 0 HH21 ARG A 35 0.108 -7.805 -13.558 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -0.732 -9.123 -12.734 1.00 1.00 H new ATOM 561 N TYR A 36 -7.117 -3.524 -14.517 1.00 1.00 N ATOM 562 CA TYR A 36 -7.543 -3.394 -15.906 1.00 1.00 C ATOM 563 C TYR A 36 -6.367 -3.018 -16.826 1.00 1.00 C ATOM 564 O TYR A 36 -5.884 -1.894 -16.844 1.00 1.00 O ATOM 565 CB TYR A 36 -8.700 -2.386 -15.973 1.00 1.00 C ATOM 566 CG TYR A 36 -9.630 -2.597 -17.150 1.00 1.00 C ATOM 567 CD1 TYR A 36 -10.453 -3.742 -17.188 1.00 1.00 C ATOM 568 CD2 TYR A 36 -9.696 -1.648 -18.187 1.00 1.00 C ATOM 569 CE1 TYR A 36 -11.336 -3.947 -18.265 1.00 1.00 C ATOM 570 CE2 TYR A 36 -10.588 -1.839 -19.259 1.00 1.00 C ATOM 571 CZ TYR A 36 -11.405 -2.990 -19.303 1.00 1.00 C ATOM 572 OH TYR A 36 -12.243 -3.166 -20.359 1.00 1.00 O ATOM 0 H TYR A 36 -7.517 -2.815 -13.903 1.00 1.00 H new ATOM 0 HA TYR A 36 -7.901 -4.355 -16.275 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -9.277 -2.448 -15.051 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -8.288 -1.378 -16.024 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -10.405 -4.465 -16.387 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -9.063 -0.774 -18.160 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -11.957 -4.830 -18.298 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -10.648 -1.105 -20.049 1.00 1.00 H new ATOM 0 HH TYR A 36 -12.158 -2.408 -20.974 1.00 1.00 H new HETATM 582 N NH2 A 37 -5.840 -3.952 -17.598 1.00 1.00 N TER 585 NH2 A 37