USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 302 hydrogens (3 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 TYR OH : rot 30:sc= 0 USER MOD Single : A 3 SER OG : rot -92:sc= 0.987 USER MOD Single : A 5 GLN : amide:sc= -0.815 X(o=-0.82,f=-0.82) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.331 USER MOD Single : A 17 GLN : amide:sc= -0.36 X(o=-0.36,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 143:sc= 0.379 (180deg=0.0099) USER MOD Single : A 26 GLN : amide:sc= 0.827 K(o=0.83,f=-0.93) USER MOD Single : A 28 GLN : amide:sc= 0.561 K(o=0.56,f=-0.00041) USER MOD Single : A 29 MET CE :methyl 179:sc= 0 (180deg=-0.00134) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0.715 (180deg=0.671) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.200 -12.150 -3.770 1.00 0.00 C HETATM 2 O ACE A 0 -3.383 -13.118 -3.034 1.00 0.00 O HETATM 3 CH3 ACE A 0 -4.194 -11.829 -4.880 1.00 0.00 C HETATM 0 H1 ACE A 0 -4.608 -10.833 -4.721 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.686 -11.861 -5.844 1.00 0.00 H new HETATM 0 H3 ACE A 0 -5.000 -12.563 -4.870 1.00 0.00 H new ATOM 7 N TYR A 1 -2.153 -11.324 -3.650 1.00 0.00 N ATOM 8 CA TYR A 1 -1.107 -11.475 -2.641 1.00 0.00 C ATOM 9 C TYR A 1 -1.636 -11.362 -1.213 1.00 0.00 C ATOM 10 O TYR A 1 -1.177 -12.036 -0.295 1.00 0.00 O ATOM 11 CB TYR A 1 0.022 -10.479 -2.947 1.00 0.00 C ATOM 12 CG TYR A 1 1.194 -10.448 -1.979 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.755 -11.643 -1.485 1.00 0.00 C ATOM 14 CD2 TYR A 1 1.743 -9.212 -1.590 1.00 0.00 C ATOM 15 CE1 TYR A 1 2.830 -11.596 -0.579 1.00 0.00 C ATOM 16 CE2 TYR A 1 2.816 -9.165 -0.684 1.00 0.00 C ATOM 17 CZ TYR A 1 3.359 -10.358 -0.176 1.00 0.00 C ATOM 18 OH TYR A 1 4.401 -10.309 0.703 1.00 0.00 O ATOM 0 H TYR A 1 -2.010 -10.521 -4.263 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.706 -12.487 -2.697 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.409 -10.701 -3.941 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.410 -9.479 -2.989 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.359 -12.596 -1.803 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.337 -8.294 -1.990 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.250 -12.513 -0.192 1.00 0.00 H new ATOM 0 HE2 TYR A 1 3.223 -8.213 -0.378 1.00 0.00 H new ATOM 0 HH TYR A 1 4.956 -11.110 0.597 1.00 0.00 H new ATOM 28 N LEU A 2 -2.645 -10.516 -1.089 1.00 0.00 N ATOM 29 CA LEU A 2 -3.491 -10.289 0.066 1.00 0.00 C ATOM 30 C LEU A 2 -4.681 -9.447 -0.393 1.00 0.00 C ATOM 31 O LEU A 2 -4.495 -8.455 -1.099 1.00 0.00 O ATOM 32 CB LEU A 2 -2.731 -9.669 1.250 1.00 0.00 C ATOM 33 CG LEU A 2 -2.129 -8.262 1.072 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.660 -7.787 2.454 1.00 0.00 C ATOM 35 CD2 LEU A 2 -0.929 -8.234 0.121 1.00 0.00 C ATOM 0 H LEU A 2 -2.916 -9.916 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.849 -11.242 0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.411 -9.635 2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.920 -10.347 1.517 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.895 -7.620 0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.226 -6.791 2.368 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.510 -7.755 3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.910 -8.477 2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.553 -7.214 0.040 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.142 -8.881 0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.237 -8.587 -0.863 1.00 0.00 H new ATOM 47 N SER A 3 -5.901 -9.892 -0.058 1.00 0.00 N ATOM 48 CA SER A 3 -7.155 -9.241 -0.432 1.00 0.00 C ATOM 49 C SER A 3 -7.127 -7.752 -0.110 1.00 0.00 C ATOM 50 O SER A 3 -6.398 -7.327 0.778 1.00 0.00 O ATOM 51 CB SER A 3 -8.350 -9.917 0.255 1.00 0.00 C ATOM 52 OG SER A 3 -8.376 -9.638 1.640 1.00 0.00 O ATOM 0 H SER A 3 -6.041 -10.737 0.495 1.00 0.00 H new ATOM 0 HA SER A 3 -7.271 -9.349 -1.510 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.277 -9.574 -0.204 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.298 -10.995 0.101 1.00 0.00 H new ATOM 0 HG SER A 3 -7.896 -10.342 2.125 1.00 0.00 H new ATOM 58 N GLU A 4 -7.930 -6.960 -0.824 1.00 0.00 N ATOM 59 CA GLU A 4 -7.988 -5.514 -0.649 1.00 0.00 C ATOM 60 C GLU A 4 -8.346 -5.131 0.792 1.00 0.00 C ATOM 61 O GLU A 4 -8.026 -4.034 1.241 1.00 0.00 O ATOM 62 CB GLU A 4 -8.976 -4.894 -1.642 1.00 0.00 C ATOM 63 CG GLU A 4 -8.713 -5.353 -3.082 1.00 0.00 C ATOM 64 CD GLU A 4 -9.594 -6.537 -3.477 1.00 0.00 C ATOM 65 OE1 GLU A 4 -9.156 -7.679 -3.364 1.00 0.00 O ATOM 66 OE2 GLU A 4 -10.842 -6.226 -3.929 1.00 0.00 O ATOM 0 H GLU A 4 -8.561 -7.310 -1.544 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.995 -5.114 -0.852 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.993 -5.163 -1.356 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.907 -3.807 -1.590 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.894 -4.523 -3.765 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.664 -5.631 -3.188 1.00 0.00 H new ATOM 74 N GLN A 5 -9.030 -6.027 1.508 1.00 0.00 N ATOM 75 CA GLN A 5 -9.358 -5.873 2.913 1.00 0.00 C ATOM 76 C GLN A 5 -8.175 -6.250 3.820 1.00 0.00 C ATOM 77 O GLN A 5 -7.821 -5.480 4.711 1.00 0.00 O ATOM 78 CB GLN A 5 -10.618 -6.689 3.192 1.00 0.00 C ATOM 79 CG GLN A 5 -11.846 -5.902 2.726 1.00 0.00 C ATOM 80 CD GLN A 5 -11.895 -5.662 1.214 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.145 -6.590 0.449 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.652 -4.425 0.766 1.00 0.00 N ATOM 0 H GLN A 5 -9.376 -6.899 1.109 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.559 -4.827 3.144 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.567 -7.646 2.673 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.695 -6.908 4.257 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.745 -6.439 3.028 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.863 -4.939 3.237 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.447 -3.675 1.426 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.671 -4.232 -0.235 1.00 0.00 H new ATOM 91 N ASP A 6 -7.558 -7.422 3.603 1.00 0.00 N ATOM 92 CA ASP A 6 -6.374 -7.864 4.350 1.00 0.00 C ATOM 93 C ASP A 6 -5.239 -6.845 4.193 1.00 0.00 C ATOM 94 O ASP A 6 -4.482 -6.587 5.126 1.00 0.00 O ATOM 95 CB ASP A 6 -5.884 -9.213 3.801 1.00 0.00 C ATOM 96 CG ASP A 6 -6.556 -10.401 4.479 1.00 0.00 C ATOM 97 OD1 ASP A 6 -7.276 -11.139 3.811 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.293 -10.565 5.807 1.00 0.00 O ATOM 0 H ASP A 6 -7.870 -8.092 2.900 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.648 -7.959 5.401 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.075 -9.256 2.729 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.805 -9.285 3.936 1.00 0.00 H new ATOM 104 N PHE A 7 -5.152 -6.268 2.994 1.00 0.00 N ATOM 105 CA PHE A 7 -4.293 -5.172 2.601 1.00 0.00 C ATOM 106 C PHE A 7 -4.488 -4.063 3.603 1.00 0.00 C ATOM 107 O PHE A 7 -3.527 -3.699 4.252 1.00 0.00 O ATOM 108 CB PHE A 7 -4.669 -4.761 1.174 1.00 0.00 C ATOM 109 CG PHE A 7 -4.047 -3.514 0.572 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.428 -2.258 1.076 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.017 -3.593 -0.388 1.00 0.00 C ATOM 112 CE1 PHE A 7 -3.698 -1.109 0.737 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.319 -2.434 -0.766 1.00 0.00 C ATOM 114 CZ PHE A 7 -2.634 -1.202 -0.171 1.00 0.00 C ATOM 0 H PHE A 7 -5.731 -6.587 2.217 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.237 -5.441 2.596 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.427 -5.597 0.518 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.751 -4.635 1.144 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.286 -2.177 1.727 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.765 -4.544 -0.833 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.955 -0.156 1.174 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.541 -2.491 -1.513 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.055 -0.323 -0.414 1.00 0.00 H new ATOM 124 N VAL A 8 -5.710 -3.564 3.788 1.00 0.00 N ATOM 125 CA VAL A 8 -5.942 -2.445 4.689 1.00 0.00 C ATOM 126 C VAL A 8 -5.499 -2.780 6.112 1.00 0.00 C ATOM 127 O VAL A 8 -5.039 -1.887 6.822 1.00 0.00 O ATOM 128 CB VAL A 8 -7.412 -2.019 4.607 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.867 -1.184 5.812 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.585 -1.266 3.290 1.00 0.00 C ATOM 0 H VAL A 8 -6.548 -3.918 3.327 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.333 -1.596 4.379 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.051 -2.902 4.635 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.916 -0.915 5.693 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.743 -1.766 6.725 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.265 -0.278 5.875 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.621 -0.943 3.189 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.930 -0.395 3.280 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.327 -1.923 2.459 1.00 0.00 H new ATOM 140 N SER A 9 -5.596 -4.052 6.521 1.00 0.00 N ATOM 141 CA SER A 9 -5.140 -4.446 7.847 1.00 0.00 C ATOM 142 C SER A 9 -3.614 -4.307 7.955 1.00 0.00 C ATOM 143 O SER A 9 -3.106 -3.714 8.905 1.00 0.00 O ATOM 144 CB SER A 9 -5.615 -5.868 8.173 1.00 0.00 C ATOM 145 OG SER A 9 -5.339 -6.171 9.523 1.00 0.00 O ATOM 0 H SER A 9 -5.981 -4.810 5.958 1.00 0.00 H new ATOM 0 HA SER A 9 -5.578 -3.778 8.588 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.685 -5.955 7.983 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.116 -6.585 7.521 1.00 0.00 H new ATOM 0 HG SER A 9 -5.646 -7.080 9.724 1.00 0.00 H new ATOM 151 N VAL A 10 -2.891 -4.842 6.964 1.00 0.00 N ATOM 152 CA VAL A 10 -1.432 -4.872 6.904 1.00 0.00 C ATOM 153 C VAL A 10 -0.838 -3.490 6.578 1.00 0.00 C ATOM 154 O VAL A 10 0.259 -3.162 7.030 1.00 0.00 O ATOM 155 CB VAL A 10 -1.023 -5.935 5.865 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.476 -5.907 5.542 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.383 -7.340 6.369 1.00 0.00 C ATOM 0 H VAL A 10 -3.326 -5.282 6.153 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.030 -5.137 7.882 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.573 -5.697 4.954 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.704 -6.677 4.805 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.743 -4.930 5.140 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.048 -6.094 6.451 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.088 -8.080 5.625 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.858 -7.537 7.304 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.458 -7.402 6.536 1.00 0.00 H new ATOM 167 N PHE A 11 -1.547 -2.690 5.776 1.00 0.00 N ATOM 168 CA PHE A 11 -1.116 -1.404 5.258 1.00 0.00 C ATOM 169 C PHE A 11 -1.399 -0.345 6.313 1.00 0.00 C ATOM 170 O PHE A 11 -0.591 0.562 6.510 1.00 0.00 O ATOM 171 CB PHE A 11 -1.817 -1.124 3.913 1.00 0.00 C ATOM 172 CG PHE A 11 -1.145 -1.800 2.721 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.946 -3.195 2.710 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.728 -1.040 1.608 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.303 -3.809 1.617 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.076 -1.651 0.529 1.00 0.00 C ATOM 177 CZ PHE A 11 0.172 -3.029 0.548 1.00 0.00 C ATOM 0 H PHE A 11 -2.483 -2.942 5.459 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.045 -1.395 5.054 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.852 -1.461 3.975 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.842 -0.048 3.743 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.287 -3.795 3.541 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.913 0.024 1.588 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.175 -4.881 1.600 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.236 -1.059 -0.318 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.726 -3.491 -0.256 1.00 0.00 H new ATOM 187 N GLY A 12 -2.541 -0.480 6.996 1.00 0.00 N ATOM 188 CA GLY A 12 -2.962 0.422 8.047 1.00 0.00 C ATOM 189 C GLY A 12 -3.623 1.660 7.452 1.00 0.00 C ATOM 190 O GLY A 12 -3.731 2.671 8.142 1.00 0.00 O ATOM 0 H GLY A 12 -3.203 -1.236 6.823 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.660 -0.086 8.713 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.102 0.715 8.649 1.00 0.00 H new ATOM 194 N ILE A 13 -4.048 1.595 6.180 1.00 0.00 N ATOM 195 CA ILE A 13 -4.677 2.712 5.498 1.00 0.00 C ATOM 196 C ILE A 13 -5.638 2.129 4.482 1.00 0.00 C ATOM 197 O ILE A 13 -5.335 1.095 3.894 1.00 0.00 O ATOM 198 CB ILE A 13 -3.664 3.646 4.808 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.695 2.929 3.848 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.887 4.477 5.840 1.00 0.00 C ATOM 201 CD1 ILE A 13 -1.986 3.918 2.923 1.00 0.00 C ATOM 0 H ILE A 13 -3.960 0.758 5.603 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.193 3.332 6.231 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.262 4.311 4.185 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.955 2.374 4.424 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.245 2.201 3.251 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.179 5.127 5.325 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.584 5.084 6.417 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.345 3.810 6.511 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.311 3.377 2.260 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.726 4.454 2.328 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.415 4.629 3.520 1.00 0.00 H new ATOM 213 N THR A 14 -6.785 2.785 4.292 1.00 0.00 N ATOM 214 CA THR A 14 -7.846 2.298 3.426 1.00 0.00 C ATOM 215 C THR A 14 -7.460 2.257 1.961 1.00 0.00 C ATOM 216 O THR A 14 -6.541 2.933 1.512 1.00 0.00 O ATOM 217 CB THR A 14 -9.178 3.055 3.668 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.749 3.543 2.477 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.066 4.305 4.546 1.00 0.00 C ATOM 0 H THR A 14 -6.999 3.675 4.741 1.00 0.00 H new ATOM 0 HA THR A 14 -8.010 1.258 3.707 1.00 0.00 H new ATOM 0 HB THR A 14 -9.777 2.287 4.156 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.586 4.010 2.683 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.049 4.762 4.655 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.684 4.027 5.528 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.385 5.017 4.080 1.00 0.00 H new ATOM 227 N ARG A 15 -8.214 1.428 1.238 1.00 0.00 N ATOM 228 CA ARG A 15 -8.241 1.317 -0.198 1.00 0.00 C ATOM 229 C ARG A 15 -8.469 2.692 -0.827 1.00 0.00 C ATOM 230 O ARG A 15 -7.823 3.048 -1.811 1.00 0.00 O ATOM 231 CB ARG A 15 -9.402 0.362 -0.522 1.00 0.00 C ATOM 232 CG ARG A 15 -9.129 -0.475 -1.755 1.00 0.00 C ATOM 233 CD ARG A 15 -10.376 -1.299 -2.093 1.00 0.00 C ATOM 234 NE ARG A 15 -10.226 -1.957 -3.392 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.141 -2.758 -3.961 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.272 -3.074 -3.312 1.00 0.00 N ATOM 237 NH2 ARG A 15 -10.923 -3.248 -5.189 1.00 0.00 N ATOM 0 H ARG A 15 -8.862 0.777 1.683 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.299 0.939 -0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.578 -0.295 0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.314 0.940 -0.672 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.865 0.168 -2.594 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.279 -1.135 -1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.544 -2.047 -1.318 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.253 -0.652 -2.107 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.359 -1.794 -3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.444 -2.705 -2.377 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.960 -3.683 -3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.065 -3.012 -5.687 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.615 -3.857 -5.625 1.00 0.00 H new ATOM 251 N GLY A 16 -9.382 3.461 -0.223 1.00 0.00 N ATOM 252 CA GLY A 16 -9.712 4.811 -0.643 1.00 0.00 C ATOM 253 C GLY A 16 -8.517 5.742 -0.464 1.00 0.00 C ATOM 254 O GLY A 16 -8.104 6.402 -1.416 1.00 0.00 O ATOM 0 H GLY A 16 -9.918 3.148 0.587 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.021 4.806 -1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.557 5.181 -0.062 1.00 0.00 H new ATOM 258 N GLN A 17 -7.955 5.794 0.752 1.00 0.00 N ATOM 259 CA GLN A 17 -6.842 6.684 1.048 1.00 0.00 C ATOM 260 C GLN A 17 -5.597 6.293 0.249 1.00 0.00 C ATOM 261 O GLN A 17 -4.863 7.167 -0.204 1.00 0.00 O ATOM 262 CB GLN A 17 -6.571 6.718 2.555 1.00 0.00 C ATOM 263 CG GLN A 17 -5.546 7.802 2.909 1.00 0.00 C ATOM 264 CD GLN A 17 -5.471 8.011 4.417 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.894 9.042 4.931 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.937 7.020 5.131 1.00 0.00 N ATOM 0 H GLN A 17 -8.259 5.226 1.543 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.112 7.694 0.739 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.502 6.905 3.091 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.204 5.746 2.883 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.565 7.518 2.528 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.818 8.738 2.422 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.597 6.180 4.663 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.868 7.102 6.145 1.00 0.00 H new ATOM 275 N PHE A 18 -5.369 4.991 0.047 1.00 0.00 N ATOM 276 CA PHE A 18 -4.254 4.495 -0.739 1.00 0.00 C ATOM 277 C PHE A 18 -4.381 4.986 -2.179 1.00 0.00 C ATOM 278 O PHE A 18 -3.422 5.520 -2.727 1.00 0.00 O ATOM 279 CB PHE A 18 -4.222 2.965 -0.665 1.00 0.00 C ATOM 280 CG PHE A 18 -3.107 2.336 -1.474 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.316 2.011 -2.828 1.00 0.00 C ATOM 282 CD2 PHE A 18 -1.862 2.074 -0.874 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.288 1.412 -3.574 1.00 0.00 C ATOM 284 CE2 PHE A 18 -0.842 1.455 -1.616 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.054 1.127 -2.966 1.00 0.00 C ATOM 0 H PHE A 18 -5.961 4.254 0.430 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.314 4.875 -0.339 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.117 2.663 0.377 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.177 2.574 -1.015 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.267 2.223 -3.293 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.690 2.348 0.156 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.446 1.171 -4.615 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.106 1.231 -1.149 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.268 0.655 -3.537 1.00 0.00 H new ATOM 295 N ALA A 19 -5.567 4.834 -2.782 1.00 0.00 N ATOM 296 CA ALA A 19 -5.811 5.296 -4.142 1.00 0.00 C ATOM 297 C ALA A 19 -5.720 6.824 -4.264 1.00 0.00 C ATOM 298 O ALA A 19 -5.498 7.326 -5.365 1.00 0.00 O ATOM 299 CB ALA A 19 -7.187 4.803 -4.597 1.00 0.00 C ATOM 0 H ALA A 19 -6.373 4.391 -2.341 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.034 4.884 -4.786 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.378 5.145 -5.614 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.211 3.714 -4.570 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.954 5.199 -3.931 1.00 0.00 H new ATOM 305 N ALA A 20 -5.834 7.559 -3.148 1.00 0.00 N ATOM 306 CA ALA A 20 -5.665 9.005 -3.107 1.00 0.00 C ATOM 307 C ALA A 20 -4.188 9.389 -2.972 1.00 0.00 C ATOM 308 O ALA A 20 -3.768 10.399 -3.535 1.00 0.00 O ATOM 309 CB ALA A 20 -6.495 9.594 -1.963 1.00 0.00 C ATOM 0 H ALA A 20 -6.050 7.152 -2.238 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.022 9.422 -4.049 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.364 10.676 -1.938 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.548 9.359 -2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.165 9.167 -1.016 1.00 0.00 H new ATOM 315 N LEU A 21 -3.403 8.598 -2.225 1.00 0.00 N ATOM 316 CA LEU A 21 -1.982 8.850 -2.002 1.00 0.00 C ATOM 317 C LEU A 21 -1.223 8.825 -3.337 1.00 0.00 C ATOM 318 O LEU A 21 -1.655 8.133 -4.257 1.00 0.00 O ATOM 319 CB LEU A 21 -1.409 7.781 -1.053 1.00 0.00 C ATOM 320 CG LEU A 21 -1.672 8.073 0.432 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.257 6.868 1.278 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.901 9.305 0.919 1.00 0.00 C ATOM 0 H LEU A 21 -3.746 7.759 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.863 9.835 -1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.841 6.813 -1.306 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.334 7.702 -1.214 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.739 8.269 0.540 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.445 7.080 2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.834 5.994 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.195 6.670 1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.116 9.475 1.974 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.169 9.140 0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.207 10.177 0.341 1.00 0.00 H new ATOM 334 N PRO A 22 -0.097 9.554 -3.468 1.00 0.00 N ATOM 335 CA PRO A 22 0.718 9.554 -4.677 1.00 0.00 C ATOM 336 C PRO A 22 1.126 8.149 -5.118 1.00 0.00 C ATOM 337 O PRO A 22 1.386 7.289 -4.279 1.00 0.00 O ATOM 338 CB PRO A 22 1.967 10.362 -4.333 1.00 0.00 C ATOM 339 CG PRO A 22 1.487 11.319 -3.250 1.00 0.00 C ATOM 340 CD PRO A 22 0.459 10.479 -2.489 1.00 0.00 C ATOM 0 HA PRO A 22 0.149 9.976 -5.505 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.773 9.722 -3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.349 10.898 -5.201 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.304 11.642 -2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.041 12.219 -3.674 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.926 9.942 -1.664 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.320 11.109 -2.059 1.00 0.00 H new ATOM 348 N GLY A 23 1.224 7.942 -6.436 1.00 0.00 N ATOM 349 CA GLY A 23 1.648 6.687 -7.044 1.00 0.00 C ATOM 350 C GLY A 23 2.964 6.164 -6.465 1.00 0.00 C ATOM 351 O GLY A 23 3.145 4.953 -6.346 1.00 0.00 O ATOM 0 H GLY A 23 1.004 8.664 -7.122 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.870 5.938 -6.900 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.760 6.829 -8.119 1.00 0.00 H new ATOM 355 N TRP A 24 3.881 7.064 -6.088 1.00 0.00 N ATOM 356 CA TRP A 24 5.133 6.676 -5.462 1.00 0.00 C ATOM 357 C TRP A 24 4.892 6.093 -4.077 1.00 0.00 C ATOM 358 O TRP A 24 5.401 5.022 -3.769 1.00 0.00 O ATOM 359 CB TRP A 24 6.127 7.854 -5.463 1.00 0.00 C ATOM 360 CG TRP A 24 5.959 8.863 -4.367 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.353 10.069 -4.452 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.378 8.728 -2.979 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.311 10.659 -3.203 1.00 0.00 N ATOM 364 CE2 TRP A 24 5.904 9.856 -2.250 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.021 7.707 -2.250 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.061 9.965 -0.860 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.202 7.817 -0.859 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.724 8.942 -0.163 1.00 0.00 C ATOM 0 H TRP A 24 3.770 8.070 -6.211 1.00 0.00 H new ATOM 0 HA TRP A 24 5.593 5.881 -6.049 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.137 7.450 -5.404 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.045 8.370 -6.419 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.961 10.505 -5.359 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.895 11.570 -3.010 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.379 6.829 -2.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.677 10.825 -0.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.712 7.031 -0.321 1.00 0.00 H new ATOM 0 HH2 TRP A 24 6.867 9.019 0.905 1.00 0.00 H new ATOM 379 N LYS A 25 4.147 6.797 -3.222 1.00 0.00 N ATOM 380 CA LYS A 25 3.895 6.334 -1.870 1.00 0.00 C ATOM 381 C LYS A 25 3.136 5.001 -1.958 1.00 0.00 C ATOM 382 O LYS A 25 3.352 4.116 -1.132 1.00 0.00 O ATOM 383 CB LYS A 25 3.160 7.435 -1.096 1.00 0.00 C ATOM 384 CG LYS A 25 2.405 6.964 0.144 1.00 0.00 C ATOM 385 CD LYS A 25 3.400 6.561 1.240 1.00 0.00 C ATOM 386 CE LYS A 25 2.679 6.357 2.576 1.00 0.00 C ATOM 387 NZ LYS A 25 3.616 5.950 3.637 1.00 0.00 N ATOM 0 H LYS A 25 3.710 7.690 -3.449 1.00 0.00 H new ATOM 0 HA LYS A 25 4.812 6.140 -1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.885 8.191 -0.795 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.454 7.921 -1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.753 7.759 0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.766 6.118 -0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.912 5.643 0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.163 7.332 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.179 7.281 2.866 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.905 5.598 2.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.337 6.394 4.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.595 4.915 3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.578 6.253 3.385 1.00 0.00 H new ATOM 401 N GLN A 26 2.277 4.848 -2.977 1.00 0.00 N ATOM 402 CA GLN A 26 1.525 3.619 -3.212 1.00 0.00 C ATOM 403 C GLN A 26 2.478 2.457 -3.482 1.00 0.00 C ATOM 404 O GLN A 26 2.433 1.440 -2.791 1.00 0.00 O ATOM 405 CB GLN A 26 0.571 3.759 -4.407 1.00 0.00 C ATOM 406 CG GLN A 26 -0.679 4.585 -4.104 1.00 0.00 C ATOM 407 CD GLN A 26 -1.646 4.589 -5.289 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.707 3.631 -6.056 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.408 5.670 -5.451 1.00 0.00 N ATOM 0 H GLN A 26 2.088 5.580 -3.661 1.00 0.00 H new ATOM 0 HA GLN A 26 0.939 3.424 -2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.108 4.220 -5.236 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.268 2.765 -4.736 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.180 4.180 -3.225 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.391 5.609 -3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.334 6.449 -4.797 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.066 5.718 -6.229 1.00 0.00 H new ATOM 418 N LEU A 27 3.322 2.606 -4.509 1.00 0.00 N ATOM 419 CA LEU A 27 4.230 1.554 -4.939 1.00 0.00 C ATOM 420 C LEU A 27 5.222 1.220 -3.828 1.00 0.00 C ATOM 421 O LEU A 27 5.511 0.049 -3.592 1.00 0.00 O ATOM 422 CB LEU A 27 4.859 1.949 -6.291 1.00 0.00 C ATOM 423 CG LEU A 27 6.173 2.745 -6.269 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.423 1.869 -6.094 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.321 3.503 -7.595 1.00 0.00 C ATOM 0 H LEU A 27 3.390 3.461 -5.061 1.00 0.00 H new ATOM 0 HA LEU A 27 3.698 0.620 -5.120 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.032 1.035 -6.859 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.123 2.534 -6.844 1.00 0.00 H new ATOM 0 HG LEU A 27 6.111 3.413 -5.410 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.312 2.500 -6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.357 1.326 -5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.488 1.159 -6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.251 4.071 -7.588 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.336 2.792 -8.421 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.480 4.186 -7.720 1.00 0.00 H new ATOM 437 N GLN A 28 5.700 2.246 -3.114 1.00 0.00 N ATOM 438 CA GLN A 28 6.596 2.074 -1.983 1.00 0.00 C ATOM 439 C GLN A 28 5.933 1.208 -0.912 1.00 0.00 C ATOM 440 O GLN A 28 6.518 0.214 -0.498 1.00 0.00 O ATOM 441 CB GLN A 28 7.037 3.425 -1.404 1.00 0.00 C ATOM 442 CG GLN A 28 8.347 3.224 -0.631 1.00 0.00 C ATOM 443 CD GLN A 28 8.678 4.421 0.249 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.515 5.247 -0.105 1.00 0.00 O ATOM 445 NE2 GLN A 28 8.024 4.507 1.409 1.00 0.00 N ATOM 0 H GLN A 28 5.470 3.220 -3.312 1.00 0.00 H new ATOM 0 HA GLN A 28 7.493 1.566 -2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.178 4.151 -2.204 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.266 3.823 -0.744 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.270 2.330 -0.013 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.162 3.055 -1.335 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.337 3.797 1.661 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.211 5.283 2.044 1.00 0.00 H new ATOM 454 N MET A 29 4.717 1.569 -0.478 1.00 0.00 N ATOM 455 CA MET A 29 3.969 0.821 0.523 1.00 0.00 C ATOM 456 C MET A 29 3.785 -0.645 0.134 1.00 0.00 C ATOM 457 O MET A 29 3.977 -1.515 0.978 1.00 0.00 O ATOM 458 CB MET A 29 2.623 1.501 0.780 1.00 0.00 C ATOM 459 CG MET A 29 2.825 2.780 1.596 1.00 0.00 C ATOM 460 SD MET A 29 2.993 2.533 3.384 1.00 0.00 S ATOM 461 CE MET A 29 1.247 2.443 3.855 1.00 0.00 C ATOM 0 H MET A 29 4.227 2.396 -0.819 1.00 0.00 H new ATOM 0 HA MET A 29 4.549 0.823 1.446 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.140 1.738 -0.168 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.960 0.821 1.314 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.717 3.289 1.230 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.981 3.445 1.415 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.168 2.274 4.929 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.752 3.379 3.598 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.768 1.621 3.322 1.00 0.00 H new ATOM 471 N LYS A 30 3.436 -0.930 -1.128 1.00 0.00 N ATOM 472 CA LYS A 30 3.297 -2.303 -1.600 1.00 0.00 C ATOM 473 C LYS A 30 4.586 -3.099 -1.368 1.00 0.00 C ATOM 474 O LYS A 30 4.541 -4.171 -0.768 1.00 0.00 O ATOM 475 CB LYS A 30 2.881 -2.332 -3.076 1.00 0.00 C ATOM 476 CG LYS A 30 1.420 -1.895 -3.244 1.00 0.00 C ATOM 477 CD LYS A 30 1.022 -1.723 -4.716 1.00 0.00 C ATOM 478 CE LYS A 30 1.145 -3.024 -5.516 1.00 0.00 C ATOM 479 NZ LYS A 30 0.618 -2.866 -6.884 1.00 0.00 N ATOM 0 H LYS A 30 3.246 -0.222 -1.837 1.00 0.00 H new ATOM 0 HA LYS A 30 2.507 -2.782 -1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.530 -1.674 -3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.012 -3.338 -3.475 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.768 -2.634 -2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.263 -0.954 -2.716 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.005 -1.363 -4.771 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.652 -0.960 -5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.191 -3.328 -5.560 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.603 -3.820 -5.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.716 -3.764 -7.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.386 -2.599 -6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.152 -2.123 -7.378 1.00 0.00 H new ATOM 493 N LYS A 31 5.730 -2.567 -1.816 1.00 0.00 N ATOM 494 CA LYS A 31 7.026 -3.197 -1.614 1.00 0.00 C ATOM 495 C LYS A 31 7.349 -3.359 -0.126 1.00 0.00 C ATOM 496 O LYS A 31 7.816 -4.416 0.284 1.00 0.00 O ATOM 497 CB LYS A 31 8.119 -2.382 -2.315 1.00 0.00 C ATOM 498 CG LYS A 31 7.916 -2.381 -3.833 1.00 0.00 C ATOM 499 CD LYS A 31 9.093 -1.687 -4.524 1.00 0.00 C ATOM 500 CE LYS A 31 8.914 -1.714 -6.044 1.00 0.00 C ATOM 501 NZ LYS A 31 10.013 -1.010 -6.729 1.00 0.00 N ATOM 0 H LYS A 31 5.775 -1.686 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 31 6.987 -4.195 -2.051 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.109 -1.358 -1.943 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.098 -2.798 -2.076 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.824 -3.405 -4.196 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.986 -1.870 -4.082 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.168 -0.656 -4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.025 -2.183 -4.253 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.872 -2.747 -6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.963 -1.251 -6.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.861 -1.047 -7.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.037 -0.018 -6.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.917 -1.468 -6.496 1.00 0.00 H new ATOM 515 N GLU A 32 7.118 -2.311 0.670 1.00 0.00 N ATOM 516 CA GLU A 32 7.501 -2.245 2.073 1.00 0.00 C ATOM 517 C GLU A 32 6.742 -3.286 2.893 1.00 0.00 C ATOM 518 O GLU A 32 7.361 -4.119 3.554 1.00 0.00 O ATOM 519 CB GLU A 32 7.251 -0.823 2.595 1.00 0.00 C ATOM 520 CG GLU A 32 8.414 0.102 2.228 1.00 0.00 C ATOM 521 CD GLU A 32 8.154 1.527 2.708 1.00 0.00 C ATOM 522 OE1 GLU A 32 7.046 2.032 2.529 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.200 2.158 3.313 1.00 0.00 O ATOM 0 H GLU A 32 6.648 -1.467 0.343 1.00 0.00 H new ATOM 0 HA GLU A 32 8.562 -2.474 2.173 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.324 -0.434 2.174 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.125 -0.845 3.677 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.336 -0.273 2.673 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.558 0.099 1.148 1.00 0.00 H new ATOM 531 N LYS A 33 5.407 -3.259 2.822 1.00 0.00 N ATOM 532 CA LYS A 33 4.545 -4.263 3.439 1.00 0.00 C ATOM 533 C LYS A 33 4.883 -5.660 2.906 1.00 0.00 C ATOM 534 O LYS A 33 4.736 -6.641 3.632 1.00 0.00 O ATOM 535 CB LYS A 33 3.073 -3.901 3.210 1.00 0.00 C ATOM 536 CG LYS A 33 2.540 -2.910 4.257 1.00 0.00 C ATOM 537 CD LYS A 33 3.398 -1.649 4.445 1.00 0.00 C ATOM 538 CE LYS A 33 2.707 -0.593 5.316 1.00 0.00 C ATOM 539 NZ LYS A 33 2.310 -1.114 6.638 1.00 0.00 N ATOM 0 H LYS A 33 4.892 -2.530 2.328 1.00 0.00 H new ATOM 0 HA LYS A 33 4.720 -4.278 4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.959 -3.470 2.215 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.471 -4.809 3.235 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.533 -2.608 3.971 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.459 -3.424 5.215 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.349 -1.925 4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.625 -1.219 3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.378 0.255 5.451 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.824 -0.221 4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.957 -0.333 7.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.560 -1.825 6.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.133 -1.552 7.100 1.00 0.00 H new ATOM 553 N GLY A 34 5.355 -5.735 1.655 1.00 0.00 N ATOM 554 CA GLY A 34 5.939 -6.924 1.062 1.00 0.00 C ATOM 555 C GLY A 34 7.143 -7.391 1.885 1.00 0.00 C ATOM 556 O GLY A 34 7.003 -8.254 2.749 1.00 0.00 O ATOM 0 H GLY A 34 5.336 -4.940 1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.194 -7.718 1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.249 -6.714 0.038 1.00 0.00 H new ATOM 560 N LEU A 35 8.336 -6.874 1.561 1.00 0.00 N ATOM 561 CA LEU A 35 9.594 -7.310 2.158 1.00 0.00 C ATOM 562 C LEU A 35 10.698 -6.252 2.005 1.00 0.00 C ATOM 563 O LEU A 35 11.861 -6.606 1.809 1.00 0.00 O ATOM 564 CB LEU A 35 10.013 -8.659 1.545 1.00 0.00 C ATOM 565 CG LEU A 35 10.220 -8.578 0.019 1.00 0.00 C ATOM 566 CD1 LEU A 35 11.467 -9.371 -0.389 1.00 0.00 C ATOM 567 CD2 LEU A 35 9.009 -9.124 -0.749 1.00 0.00 C ATOM 0 H LEU A 35 8.450 -6.133 0.869 1.00 0.00 H new ATOM 0 HA LEU A 35 9.442 -7.441 3.229 1.00 0.00 H new ATOM 0 HB2 LEU A 35 10.936 -8.997 2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.251 -9.406 1.765 1.00 0.00 H new ATOM 0 HG LEU A 35 10.345 -7.525 -0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.602 -9.306 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.342 -8.956 0.112 1.00 0.00 H new ATOM 0 HD13 LEU A 35 11.345 -10.415 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.194 -9.049 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.848 -10.168 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.123 -8.543 -0.492 1.00 0.00 H new ATOM 579 N PHE A 36 10.350 -4.962 2.091 1.00 0.00 N ATOM 580 CA PHE A 36 11.293 -3.856 1.965 1.00 0.00 C ATOM 581 C PHE A 36 11.070 -2.841 3.095 1.00 0.00 C ATOM 582 O PHE A 36 10.264 -3.140 4.003 1.00 0.00 O ATOM 583 CB PHE A 36 11.101 -3.214 0.585 1.00 0.00 C ATOM 584 CG PHE A 36 11.773 -3.974 -0.541 1.00 0.00 C ATOM 585 CD1 PHE A 36 13.135 -3.760 -0.826 1.00 0.00 C ATOM 586 CD2 PHE A 36 11.040 -4.911 -1.293 1.00 0.00 C ATOM 587 CE1 PHE A 36 13.758 -4.480 -1.860 1.00 0.00 C ATOM 588 CE2 PHE A 36 11.665 -5.633 -2.324 1.00 0.00 C ATOM 589 CZ PHE A 36 13.024 -5.417 -2.609 1.00 0.00 C ATOM 590 OXT PHE A 36 11.715 -1.771 3.035 1.00 0.00 O ATOM 0 H PHE A 36 9.390 -4.658 2.253 1.00 0.00 H new ATOM 0 HA PHE A 36 12.318 -4.216 2.051 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.034 -3.139 0.375 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.493 -2.197 0.610 1.00 0.00 H new ATOM 0 HD1 PHE A 36 13.701 -3.043 -0.250 1.00 0.00 H new ATOM 0 HD2 PHE A 36 9.995 -5.076 -1.077 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.802 -4.313 -2.080 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.101 -6.354 -2.897 1.00 0.00 H new ATOM 0 HZ PHE A 36 13.504 -5.970 -3.403 1.00 0.00 H new TER 600 PHE A 36