USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 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 Set 1.1: A 29 MET CE :methyl 177:sc= 0 (180deg=-0.0087) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 175:sc= 0.459 (180deg=0.409) USER MOD Set 2.1: A 25 LYS NZ :NH3+ 167:sc= 0.552 (180deg=0) USER MOD Set 2.2: A 28 GLN : amide:sc= 0.355 K(o=0.91,f=-3.3!) USER MOD Single : A 1 TYR OH : rot -37:sc= 0.908 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.914 X(o=-0.91,f=-0.91) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.403 USER MOD Single : A 17 GLN : amide:sc= -0.336 X(o=-0.34,f=0) USER MOD Single : A 26 GLN : amide:sc= 0.781 K(o=0.78,f=-0.88) USER MOD Single : A 30 LYS NZ :NH3+ 147:sc= -0.0724 (180deg=-0.794) USER MOD Single : A 31 LYS NZ :NH3+ 152:sc= 0.183 (180deg=-0.807) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.270 -8.558 -4.226 1.00 0.00 C HETATM 2 O ACE A 0 -3.023 -9.452 -4.605 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.530 -7.110 -4.623 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.674 -6.507 -3.726 1.00 0.00 H new HETATM 0 H2 ACE A 0 -1.677 -6.728 -5.185 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.425 -7.058 -5.243 1.00 0.00 H new ATOM 7 N TYR A 1 -1.211 -8.776 -3.439 1.00 0.00 N ATOM 8 CA TYR A 1 -0.801 -10.089 -2.943 1.00 0.00 C ATOM 9 C TYR A 1 -1.522 -10.456 -1.637 1.00 0.00 C ATOM 10 O TYR A 1 -1.019 -11.266 -0.859 1.00 0.00 O ATOM 11 CB TYR A 1 0.735 -10.123 -2.806 1.00 0.00 C ATOM 12 CG TYR A 1 1.336 -9.060 -1.897 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.603 -7.772 -2.401 1.00 0.00 C ATOM 14 CD2 TYR A 1 1.618 -9.348 -0.547 1.00 0.00 C ATOM 15 CE1 TYR A 1 2.029 -6.749 -1.538 1.00 0.00 C ATOM 16 CE2 TYR A 1 2.048 -8.323 0.317 1.00 0.00 C ATOM 17 CZ TYR A 1 2.224 -7.017 -0.172 1.00 0.00 C ATOM 18 OH TYR A 1 2.580 -6.011 0.677 1.00 0.00 O ATOM 0 H TYR A 1 -0.601 -8.022 -3.122 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.096 -10.853 -3.662 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.027 -11.104 -2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.173 -10.017 -3.798 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.480 -7.570 -3.455 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.504 -10.355 -0.175 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.207 -5.756 -1.924 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.243 -8.540 1.357 1.00 0.00 H new ATOM 0 HH TYR A 1 3.190 -5.396 0.218 1.00 0.00 H new ATOM 28 N LEU A 2 -2.699 -9.861 -1.398 1.00 0.00 N ATOM 29 CA LEU A 2 -3.483 -9.952 -0.182 1.00 0.00 C ATOM 30 C LEU A 2 -4.807 -9.227 -0.432 1.00 0.00 C ATOM 31 O LEU A 2 -4.803 -8.127 -0.986 1.00 0.00 O ATOM 32 CB LEU A 2 -2.725 -9.413 1.045 1.00 0.00 C ATOM 33 CG LEU A 2 -2.391 -7.911 1.074 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.648 -7.642 2.390 1.00 0.00 C ATOM 35 CD2 LEU A 2 -1.537 -7.419 -0.097 1.00 0.00 C ATOM 0 H LEU A 2 -3.147 -9.270 -2.098 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.681 -10.996 0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.315 -9.643 1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.790 -9.967 1.132 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.331 -7.365 0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.391 -6.585 2.453 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.288 -7.910 3.231 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.737 -8.240 2.422 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.354 -6.350 0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.586 -7.951 -0.103 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.062 -7.605 -1.034 1.00 0.00 H new ATOM 47 N SER A 3 -5.930 -9.881 -0.101 1.00 0.00 N ATOM 48 CA SER A 3 -7.291 -9.369 -0.276 1.00 0.00 C ATOM 49 C SER A 3 -7.390 -7.916 0.170 1.00 0.00 C ATOM 50 O SER A 3 -6.750 -7.535 1.141 1.00 0.00 O ATOM 51 CB SER A 3 -8.289 -10.245 0.488 1.00 0.00 C ATOM 52 OG SER A 3 -8.256 -11.569 -0.003 1.00 0.00 O ATOM 0 H SER A 3 -5.911 -10.814 0.310 1.00 0.00 H new ATOM 0 HA SER A 3 -7.539 -9.407 -1.337 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.049 -10.238 1.551 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.294 -9.837 0.385 1.00 0.00 H new ATOM 0 HG SER A 3 -8.897 -12.119 0.495 1.00 0.00 H new ATOM 58 N GLU A 4 -8.166 -7.104 -0.554 1.00 0.00 N ATOM 59 CA GLU A 4 -8.208 -5.652 -0.396 1.00 0.00 C ATOM 60 C GLU A 4 -8.537 -5.215 1.034 1.00 0.00 C ATOM 61 O GLU A 4 -8.225 -4.094 1.430 1.00 0.00 O ATOM 62 CB GLU A 4 -9.204 -5.039 -1.386 1.00 0.00 C ATOM 63 CG GLU A 4 -8.962 -5.516 -2.824 1.00 0.00 C ATOM 64 CD GLU A 4 -9.854 -6.698 -3.195 1.00 0.00 C ATOM 65 OE1 GLU A 4 -9.410 -7.840 -3.102 1.00 0.00 O ATOM 66 OE2 GLU A 4 -11.118 -6.390 -3.603 1.00 0.00 O ATOM 0 H GLU A 4 -8.794 -7.447 -1.280 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.205 -5.282 -0.612 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.219 -5.299 -1.085 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.129 -3.952 -1.348 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.146 -4.693 -3.514 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.916 -5.801 -2.940 1.00 0.00 H new ATOM 74 N GLN A 5 -9.201 -6.083 1.797 1.00 0.00 N ATOM 75 CA GLN A 5 -9.478 -5.877 3.209 1.00 0.00 C ATOM 76 C GLN A 5 -8.267 -6.240 4.085 1.00 0.00 C ATOM 77 O GLN A 5 -7.854 -5.449 4.930 1.00 0.00 O ATOM 78 CB GLN A 5 -10.736 -6.667 3.554 1.00 0.00 C ATOM 79 CG GLN A 5 -11.966 -5.877 3.092 1.00 0.00 C ATOM 80 CD GLN A 5 -12.060 -5.700 1.574 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.339 -6.657 0.856 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.823 -4.484 1.068 1.00 0.00 N ATOM 0 H GLN A 5 -9.567 -6.965 1.439 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.658 -4.822 3.416 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.712 -7.643 3.069 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.785 -6.846 4.628 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.864 -6.384 3.444 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.951 -4.893 3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.594 -3.709 1.690 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.872 -4.332 0.060 1.00 0.00 H new ATOM 91 N ASP A 6 -7.688 -7.431 3.875 1.00 0.00 N ATOM 92 CA ASP A 6 -6.460 -7.891 4.532 1.00 0.00 C ATOM 93 C ASP A 6 -5.305 -6.911 4.283 1.00 0.00 C ATOM 94 O ASP A 6 -4.452 -6.702 5.141 1.00 0.00 O ATOM 95 CB ASP A 6 -6.089 -9.281 3.988 1.00 0.00 C ATOM 96 CG ASP A 6 -6.717 -10.392 4.822 1.00 0.00 C ATOM 97 OD1 ASP A 6 -6.019 -11.033 5.603 1.00 0.00 O ATOM 98 OD2 ASP A 6 -8.050 -10.597 4.625 1.00 0.00 O ATOM 0 H ASP A 6 -8.072 -8.118 3.226 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.634 -7.945 5.607 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.421 -9.369 2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.005 -9.395 3.985 1.00 0.00 H new ATOM 104 N PHE A 7 -5.312 -6.298 3.097 1.00 0.00 N ATOM 105 CA PHE A 7 -4.445 -5.229 2.657 1.00 0.00 C ATOM 106 C PHE A 7 -4.547 -4.112 3.661 1.00 0.00 C ATOM 107 O PHE A 7 -3.535 -3.766 4.238 1.00 0.00 O ATOM 108 CB PHE A 7 -4.893 -4.803 1.254 1.00 0.00 C ATOM 109 CG PHE A 7 -4.222 -3.616 0.594 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.575 -2.294 0.943 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.327 -3.839 -0.466 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.133 -1.221 0.152 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.919 -2.770 -1.280 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.347 -1.467 -0.985 1.00 0.00 C ATOM 0 H PHE A 7 -5.979 -6.564 2.372 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.400 -5.534 2.596 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.766 -5.661 0.594 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.961 -4.592 1.300 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.183 -2.109 1.816 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.952 -4.834 -0.655 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.397 -0.208 0.418 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.278 -2.950 -2.130 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.071 -0.650 -1.635 1.00 0.00 H new ATOM 124 N VAL A 8 -5.746 -3.586 3.918 1.00 0.00 N ATOM 125 CA VAL A 8 -5.913 -2.465 4.826 1.00 0.00 C ATOM 126 C VAL A 8 -5.414 -2.823 6.225 1.00 0.00 C ATOM 127 O VAL A 8 -4.879 -1.956 6.912 1.00 0.00 O ATOM 128 CB VAL A 8 -7.378 -2.015 4.819 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.753 -1.162 6.040 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.617 -1.274 3.507 1.00 0.00 C ATOM 0 H VAL A 8 -6.615 -3.925 3.505 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.306 -1.625 4.489 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.027 -2.888 4.890 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.803 -0.876 5.975 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.590 -1.738 6.951 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.133 -0.266 6.062 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.652 -0.936 3.463 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.952 -0.413 3.449 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.418 -1.943 2.670 1.00 0.00 H new ATOM 140 N SER A 9 -5.554 -4.090 6.638 1.00 0.00 N ATOM 141 CA SER A 9 -5.058 -4.515 7.941 1.00 0.00 C ATOM 142 C SER A 9 -3.530 -4.372 8.006 1.00 0.00 C ATOM 143 O SER A 9 -3.000 -3.793 8.953 1.00 0.00 O ATOM 144 CB SER A 9 -5.517 -5.947 8.242 1.00 0.00 C ATOM 145 OG SER A 9 -5.196 -6.285 9.575 1.00 0.00 O ATOM 0 H SER A 9 -6.002 -4.826 6.092 1.00 0.00 H new ATOM 0 HA SER A 9 -5.476 -3.869 8.713 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.592 -6.034 8.084 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.037 -6.644 7.555 1.00 0.00 H new ATOM 0 HG SER A 9 -5.493 -7.200 9.761 1.00 0.00 H new ATOM 151 N VAL A 10 -2.829 -4.879 6.985 1.00 0.00 N ATOM 152 CA VAL A 10 -1.371 -4.882 6.901 1.00 0.00 C ATOM 153 C VAL A 10 -0.814 -3.491 6.545 1.00 0.00 C ATOM 154 O VAL A 10 0.281 -3.129 6.976 1.00 0.00 O ATOM 155 CB VAL A 10 -0.954 -5.959 5.879 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.548 -5.935 5.579 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.320 -7.358 6.397 1.00 0.00 C ATOM 0 H VAL A 10 -3.276 -5.309 6.175 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.945 -5.123 7.875 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.494 -5.734 4.959 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.787 -6.713 4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.822 -4.962 5.171 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.106 -6.113 6.499 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.019 -8.107 5.665 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.804 -7.544 7.339 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.397 -7.417 6.555 1.00 0.00 H new ATOM 167 N PHE A 11 -1.554 -2.718 5.745 1.00 0.00 N ATOM 168 CA PHE A 11 -1.156 -1.435 5.190 1.00 0.00 C ATOM 169 C PHE A 11 -1.447 -0.326 6.197 1.00 0.00 C ATOM 170 O PHE A 11 -0.781 0.707 6.169 1.00 0.00 O ATOM 171 CB PHE A 11 -1.866 -1.203 3.843 1.00 0.00 C ATOM 172 CG PHE A 11 -1.204 -1.910 2.663 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.873 -3.279 2.735 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.901 -1.193 1.488 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.284 -3.929 1.642 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.328 -1.853 0.386 1.00 0.00 C ATOM 177 CZ PHE A 11 -0.074 -3.234 0.446 1.00 0.00 C ATOM 0 H PHE A 11 -2.494 -2.990 5.456 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.083 -1.429 4.996 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.898 -1.543 3.925 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.898 -0.132 3.640 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.075 -3.831 3.641 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.109 -0.135 1.434 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.008 -4.966 1.723 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.083 -1.298 -0.507 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.282 -3.757 -0.429 1.00 0.00 H new ATOM 187 N GLY A 12 -2.408 -0.555 7.103 1.00 0.00 N ATOM 188 CA GLY A 12 -2.942 0.445 8.011 1.00 0.00 C ATOM 189 C GLY A 12 -3.382 1.720 7.294 1.00 0.00 C ATOM 190 O GLY A 12 -3.354 2.789 7.900 1.00 0.00 O ATOM 0 H GLY A 12 -2.841 -1.471 7.220 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.792 0.024 8.549 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.186 0.695 8.755 1.00 0.00 H new ATOM 194 N ILE A 13 -3.792 1.613 6.020 1.00 0.00 N ATOM 195 CA ILE A 13 -4.386 2.718 5.287 1.00 0.00 C ATOM 196 C ILE A 13 -5.441 2.125 4.373 1.00 0.00 C ATOM 197 O ILE A 13 -5.231 1.043 3.834 1.00 0.00 O ATOM 198 CB ILE A 13 -3.361 3.540 4.485 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.488 2.703 3.533 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.487 4.387 5.422 1.00 0.00 C ATOM 201 CD1 ILE A 13 -1.768 3.567 2.498 1.00 0.00 C ATOM 0 H ILE A 13 -3.716 0.752 5.478 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.820 3.424 5.995 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.949 4.198 3.845 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.752 2.146 4.113 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.112 1.970 3.021 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.770 4.959 4.833 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.118 5.071 5.989 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.951 3.733 6.110 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.165 2.931 1.850 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.503 4.104 1.898 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.122 4.282 3.007 1.00 0.00 H new ATOM 213 N THR A 14 -6.568 2.827 4.220 1.00 0.00 N ATOM 214 CA THR A 14 -7.698 2.348 3.440 1.00 0.00 C ATOM 215 C THR A 14 -7.400 2.237 1.956 1.00 0.00 C ATOM 216 O THR A 14 -6.477 2.853 1.437 1.00 0.00 O ATOM 217 CB THR A 14 -8.987 3.161 3.731 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.582 3.657 2.555 1.00 0.00 O ATOM 219 CG2 THR A 14 -8.790 4.416 4.586 1.00 0.00 C ATOM 0 H THR A 14 -6.716 3.746 4.638 1.00 0.00 H new ATOM 0 HA THR A 14 -7.885 1.327 3.772 1.00 0.00 H new ATOM 0 HB THR A 14 -9.596 2.426 4.258 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.391 4.161 2.785 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.750 4.912 4.731 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.376 4.135 5.555 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.103 5.096 4.082 1.00 0.00 H new ATOM 227 N ARG A 15 -8.225 1.420 1.303 1.00 0.00 N ATOM 228 CA ARG A 15 -8.326 1.267 -0.127 1.00 0.00 C ATOM 229 C ARG A 15 -8.559 2.626 -0.788 1.00 0.00 C ATOM 230 O ARG A 15 -7.953 2.939 -1.811 1.00 0.00 O ATOM 231 CB ARG A 15 -9.515 0.322 -0.366 1.00 0.00 C ATOM 232 CG ARG A 15 -9.307 -0.562 -1.579 1.00 0.00 C ATOM 233 CD ARG A 15 -10.568 -1.394 -1.824 1.00 0.00 C ATOM 234 NE ARG A 15 -10.483 -2.092 -3.109 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.421 -2.919 -3.602 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.511 -3.222 -2.883 1.00 0.00 N ATOM 237 NH2 ARG A 15 -11.266 -3.443 -4.825 1.00 0.00 N ATOM 0 H ARG A 15 -8.877 0.814 1.801 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.411 0.861 -0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.664 -0.302 0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.423 0.910 -0.498 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.085 0.049 -2.454 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.450 -1.217 -1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.695 -2.117 -1.019 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.445 -0.747 -1.813 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.647 -1.939 -3.673 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.635 -2.824 -1.952 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.217 -3.851 -3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.439 -3.214 -5.377 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.975 -4.071 -5.204 1.00 0.00 H new ATOM 251 N GLY A 16 -9.429 3.433 -0.168 1.00 0.00 N ATOM 252 CA GLY A 16 -9.759 4.770 -0.628 1.00 0.00 C ATOM 253 C GLY A 16 -8.548 5.692 -0.515 1.00 0.00 C ATOM 254 O GLY A 16 -8.167 6.332 -1.494 1.00 0.00 O ATOM 0 H GLY A 16 -9.927 3.162 0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.097 4.731 -1.663 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.584 5.170 -0.038 1.00 0.00 H new ATOM 258 N GLN A 17 -7.940 5.753 0.677 1.00 0.00 N ATOM 259 CA GLN A 17 -6.786 6.607 0.923 1.00 0.00 C ATOM 260 C GLN A 17 -5.604 6.192 0.049 1.00 0.00 C ATOM 261 O GLN A 17 -4.909 7.050 -0.485 1.00 0.00 O ATOM 262 CB GLN A 17 -6.430 6.572 2.412 1.00 0.00 C ATOM 263 CG GLN A 17 -5.229 7.468 2.737 1.00 0.00 C ATOM 264 CD GLN A 17 -5.052 7.652 4.242 1.00 0.00 C ATOM 265 OE1 GLN A 17 -4.930 8.775 4.724 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.042 6.548 4.992 1.00 0.00 N ATOM 0 H GLN A 17 -8.237 5.212 1.489 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.035 7.633 0.654 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.291 6.893 2.998 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.208 5.547 2.708 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.324 7.031 2.315 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.363 8.441 2.265 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.146 5.633 4.554 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.930 6.619 6.003 1.00 0.00 H new ATOM 275 N PHE A 18 -5.384 4.883 -0.115 1.00 0.00 N ATOM 276 CA PHE A 18 -4.303 4.351 -0.923 1.00 0.00 C ATOM 277 C PHE A 18 -4.454 4.836 -2.364 1.00 0.00 C ATOM 278 O PHE A 18 -3.500 5.357 -2.935 1.00 0.00 O ATOM 279 CB PHE A 18 -4.312 2.822 -0.839 1.00 0.00 C ATOM 280 CG PHE A 18 -3.262 2.152 -1.699 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.549 1.828 -3.038 1.00 0.00 C ATOM 282 CD2 PHE A 18 -1.998 1.849 -1.162 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.577 1.204 -3.837 1.00 0.00 C ATOM 284 CE2 PHE A 18 -1.037 1.196 -1.950 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.323 0.878 -3.289 1.00 0.00 C ATOM 0 H PHE A 18 -5.963 4.163 0.318 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.343 4.706 -0.549 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.161 2.524 0.199 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.296 2.458 -1.135 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.519 2.060 -3.452 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.766 2.119 -0.142 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.792 0.975 -4.870 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.077 0.938 -1.527 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.580 0.383 -3.897 1.00 0.00 H new ATOM 295 N ALA A 19 -5.655 4.695 -2.938 1.00 0.00 N ATOM 296 CA ALA A 19 -5.922 5.131 -4.302 1.00 0.00 C ATOM 297 C ALA A 19 -5.798 6.652 -4.468 1.00 0.00 C ATOM 298 O ALA A 19 -5.603 7.120 -5.588 1.00 0.00 O ATOM 299 CB ALA A 19 -7.320 4.659 -4.711 1.00 0.00 C ATOM 0 H ALA A 19 -6.459 4.278 -2.469 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.169 4.686 -4.953 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.529 4.981 -5.731 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.367 3.571 -4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.061 5.088 -4.036 1.00 0.00 H new ATOM 305 N ALA A 20 -5.859 7.417 -3.369 1.00 0.00 N ATOM 306 CA ALA A 20 -5.668 8.863 -3.370 1.00 0.00 C ATOM 307 C ALA A 20 -4.187 9.232 -3.237 1.00 0.00 C ATOM 308 O ALA A 20 -3.758 10.239 -3.798 1.00 0.00 O ATOM 309 CB ALA A 20 -6.495 9.495 -2.248 1.00 0.00 C ATOM 0 H ALA A 20 -6.046 7.036 -2.442 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.012 9.256 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.349 10.575 -2.253 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.550 9.271 -2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.175 9.090 -1.288 1.00 0.00 H new ATOM 315 N LEU A 21 -3.408 8.435 -2.490 1.00 0.00 N ATOM 316 CA LEU A 21 -1.992 8.689 -2.236 1.00 0.00 C ATOM 317 C LEU A 21 -1.196 8.673 -3.551 1.00 0.00 C ATOM 318 O LEU A 21 -1.622 8.020 -4.502 1.00 0.00 O ATOM 319 CB LEU A 21 -1.444 7.622 -1.270 1.00 0.00 C ATOM 320 CG LEU A 21 -1.740 7.931 0.206 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.380 6.730 1.084 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.953 9.147 0.705 1.00 0.00 C ATOM 0 H LEU A 21 -3.754 7.586 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.884 9.675 -1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.876 6.654 -1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.366 7.536 -1.407 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.806 8.148 0.275 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.595 6.964 2.127 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.969 5.866 0.777 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.319 6.504 0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.192 9.330 1.753 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.115 8.955 0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.222 10.022 0.113 1.00 0.00 H new ATOM 334 N PRO A 22 -0.044 9.369 -3.625 1.00 0.00 N ATOM 335 CA PRO A 22 0.818 9.368 -4.802 1.00 0.00 C ATOM 336 C PRO A 22 1.173 7.958 -5.270 1.00 0.00 C ATOM 337 O PRO A 22 1.359 7.066 -4.446 1.00 0.00 O ATOM 338 CB PRO A 22 2.092 10.105 -4.385 1.00 0.00 C ATOM 339 CG PRO A 22 1.622 11.040 -3.279 1.00 0.00 C ATOM 340 CD PRO A 22 0.514 10.236 -2.596 1.00 0.00 C ATOM 0 HA PRO A 22 0.305 9.844 -5.638 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.856 9.414 -4.028 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.526 10.657 -5.218 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.428 11.284 -2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.249 11.983 -3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.911 9.651 -1.766 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.250 10.896 -2.185 1.00 0.00 H new ATOM 348 N GLY A 23 1.307 7.777 -6.589 1.00 0.00 N ATOM 349 CA GLY A 23 1.681 6.511 -7.205 1.00 0.00 C ATOM 350 C GLY A 23 2.961 5.920 -6.608 1.00 0.00 C ATOM 351 O GLY A 23 3.080 4.701 -6.496 1.00 0.00 O ATOM 0 H GLY A 23 1.154 8.525 -7.266 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.866 5.798 -7.084 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.819 6.659 -8.276 1.00 0.00 H new ATOM 355 N TRP A 24 3.911 6.773 -6.202 1.00 0.00 N ATOM 356 CA TRP A 24 5.116 6.313 -5.533 1.00 0.00 C ATOM 357 C TRP A 24 4.785 5.740 -4.166 1.00 0.00 C ATOM 358 O TRP A 24 5.226 4.642 -3.857 1.00 0.00 O ATOM 359 CB TRP A 24 6.182 7.420 -5.469 1.00 0.00 C ATOM 360 CG TRP A 24 6.061 8.386 -4.330 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.512 9.620 -4.369 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.464 8.173 -2.945 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.494 10.164 -3.101 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.051 9.300 -2.178 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.052 7.095 -2.247 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.218 9.359 -0.787 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.241 7.153 -0.852 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.840 8.288 -0.127 1.00 0.00 C ATOM 0 H TRP A 24 3.860 7.784 -6.329 1.00 0.00 H new ATOM 0 HA TRP A 24 5.550 5.506 -6.123 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.163 6.949 -5.416 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.148 7.983 -6.402 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.143 10.107 -5.259 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.118 11.085 -2.874 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.361 6.214 -2.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.872 10.218 -0.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.697 6.320 -0.337 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.011 8.336 0.938 1.00 0.00 H new ATOM 379 N LYS A 25 4.047 6.469 -3.328 1.00 0.00 N ATOM 380 CA LYS A 25 3.727 5.994 -1.995 1.00 0.00 C ATOM 381 C LYS A 25 2.902 4.700 -2.131 1.00 0.00 C ATOM 382 O LYS A 25 3.039 3.788 -1.319 1.00 0.00 O ATOM 383 CB LYS A 25 3.061 7.125 -1.196 1.00 0.00 C ATOM 384 CG LYS A 25 2.199 6.666 -0.019 1.00 0.00 C ATOM 385 CD LYS A 25 3.003 5.916 1.054 1.00 0.00 C ATOM 386 CE LYS A 25 3.930 6.809 1.881 1.00 0.00 C ATOM 387 NZ LYS A 25 4.750 5.994 2.795 1.00 0.00 N ATOM 0 H LYS A 25 3.664 7.387 -3.554 1.00 0.00 H new ATOM 0 HA LYS A 25 4.613 5.729 -1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.838 7.790 -0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.441 7.712 -1.874 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.719 7.534 0.434 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.403 6.019 -0.388 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.309 5.411 1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.599 5.142 0.571 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.576 7.385 1.219 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.340 7.525 2.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.518 6.577 3.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.156 5.639 3.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.155 5.190 2.274 1.00 0.00 H new ATOM 401 N GLN A 26 2.083 4.593 -3.186 1.00 0.00 N ATOM 402 CA GLN A 26 1.308 3.387 -3.458 1.00 0.00 C ATOM 403 C GLN A 26 2.234 2.196 -3.689 1.00 0.00 C ATOM 404 O GLN A 26 2.150 1.192 -2.981 1.00 0.00 O ATOM 405 CB GLN A 26 0.391 3.564 -4.675 1.00 0.00 C ATOM 406 CG GLN A 26 -0.832 4.428 -4.369 1.00 0.00 C ATOM 407 CD GLN A 26 -1.803 4.479 -5.550 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.908 3.529 -6.321 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.522 5.591 -5.696 1.00 0.00 N ATOM 0 H GLN A 26 1.943 5.338 -3.868 1.00 0.00 H new ATOM 0 HA GLN A 26 0.685 3.201 -2.583 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.957 4.017 -5.489 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.062 2.585 -5.023 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.346 4.033 -3.493 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.509 5.439 -4.120 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.410 6.361 -5.037 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.185 5.672 -6.467 1.00 0.00 H new ATOM 418 N LEU A 27 3.111 2.306 -4.693 1.00 0.00 N ATOM 419 CA LEU A 27 4.013 1.226 -5.071 1.00 0.00 C ATOM 420 C LEU A 27 4.959 0.887 -3.919 1.00 0.00 C ATOM 421 O LEU A 27 5.231 -0.283 -3.657 1.00 0.00 O ATOM 422 CB LEU A 27 4.699 1.587 -6.405 1.00 0.00 C ATOM 423 CG LEU A 27 6.027 2.357 -6.346 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.250 1.457 -6.110 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.238 3.093 -7.674 1.00 0.00 C ATOM 0 H LEU A 27 3.211 3.147 -5.262 1.00 0.00 H new ATOM 0 HA LEU A 27 3.467 0.300 -5.253 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.874 0.661 -6.952 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.996 2.177 -6.993 1.00 0.00 H new ATOM 0 HG LEU A 27 5.949 3.040 -5.500 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.152 2.069 -6.080 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.137 0.931 -5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.330 0.732 -6.920 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.179 3.642 -7.640 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.269 2.370 -8.490 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.417 3.790 -7.838 1.00 0.00 H new ATOM 437 N GLN A 28 5.411 1.923 -3.208 1.00 0.00 N ATOM 438 CA GLN A 28 6.285 1.838 -2.055 1.00 0.00 C ATOM 439 C GLN A 28 5.657 0.968 -0.972 1.00 0.00 C ATOM 440 O GLN A 28 6.278 -0.006 -0.566 1.00 0.00 O ATOM 441 CB GLN A 28 6.609 3.252 -1.558 1.00 0.00 C ATOM 442 CG GLN A 28 7.644 3.259 -0.427 1.00 0.00 C ATOM 443 CD GLN A 28 7.074 3.550 0.962 1.00 0.00 C ATOM 444 OE1 GLN A 28 5.870 3.694 1.168 1.00 0.00 O ATOM 445 NE2 GLN A 28 7.976 3.661 1.932 1.00 0.00 N ATOM 0 H GLN A 28 5.161 2.885 -3.438 1.00 0.00 H new ATOM 0 HA GLN A 28 7.224 1.359 -2.334 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.982 3.849 -2.390 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.693 3.729 -1.210 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.143 2.290 -0.404 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.406 4.004 -0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.967 3.535 1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.678 3.872 2.884 1.00 0.00 H new ATOM 454 N MET A 29 4.436 1.285 -0.522 1.00 0.00 N ATOM 455 CA MET A 29 3.744 0.509 0.498 1.00 0.00 C ATOM 456 C MET A 29 3.589 -0.954 0.093 1.00 0.00 C ATOM 457 O MET A 29 3.836 -1.831 0.917 1.00 0.00 O ATOM 458 CB MET A 29 2.380 1.135 0.797 1.00 0.00 C ATOM 459 CG MET A 29 2.559 2.463 1.535 1.00 0.00 C ATOM 460 SD MET A 29 2.982 2.343 3.294 1.00 0.00 S ATOM 461 CE MET A 29 1.339 2.065 4.001 1.00 0.00 C ATOM 0 H MET A 29 3.906 2.088 -0.859 1.00 0.00 H new ATOM 0 HA MET A 29 4.352 0.529 1.402 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.835 1.298 -0.133 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.783 0.452 1.401 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.340 3.033 1.032 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.636 3.035 1.442 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.427 1.915 5.077 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.707 2.931 3.805 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.892 1.180 3.547 1.00 0.00 H new ATOM 471 N LYS A 30 3.203 -1.221 -1.162 1.00 0.00 N ATOM 472 CA LYS A 30 3.068 -2.585 -1.654 1.00 0.00 C ATOM 473 C LYS A 30 4.371 -3.368 -1.490 1.00 0.00 C ATOM 474 O LYS A 30 4.353 -4.451 -0.906 1.00 0.00 O ATOM 475 CB LYS A 30 2.580 -2.604 -3.110 1.00 0.00 C ATOM 476 CG LYS A 30 1.113 -2.169 -3.212 1.00 0.00 C ATOM 477 CD LYS A 30 0.474 -2.410 -4.588 1.00 0.00 C ATOM 478 CE LYS A 30 1.037 -1.539 -5.719 1.00 0.00 C ATOM 479 NZ LYS A 30 2.276 -2.088 -6.300 1.00 0.00 N ATOM 0 H LYS A 30 2.980 -0.503 -1.851 1.00 0.00 H new ATOM 0 HA LYS A 30 2.311 -3.082 -1.047 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.201 -1.941 -3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.693 -3.607 -3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.535 -2.703 -2.458 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.044 -1.108 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.605 -3.458 -4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.599 -2.233 -4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.286 -1.440 -6.503 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.233 -0.537 -5.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.316 -1.857 -7.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.099 -1.674 -5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.288 -3.121 -6.179 1.00 0.00 H new ATOM 493 N LYS A 31 5.496 -2.827 -1.975 1.00 0.00 N ATOM 494 CA LYS A 31 6.774 -3.512 -1.837 1.00 0.00 C ATOM 495 C LYS A 31 7.190 -3.628 -0.372 1.00 0.00 C ATOM 496 O LYS A 31 7.679 -4.672 0.038 1.00 0.00 O ATOM 497 CB LYS A 31 7.899 -2.807 -2.596 1.00 0.00 C ATOM 498 CG LYS A 31 7.703 -2.715 -4.109 1.00 0.00 C ATOM 499 CD LYS A 31 9.038 -2.479 -4.832 1.00 0.00 C ATOM 500 CE LYS A 31 9.860 -1.297 -4.289 1.00 0.00 C ATOM 501 NZ LYS A 31 10.711 -1.663 -3.136 1.00 0.00 N ATOM 0 H LYS A 31 5.542 -1.930 -2.459 1.00 0.00 H new ATOM 0 HA LYS A 31 6.623 -4.504 -2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.008 -1.798 -2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.834 -3.331 -2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.246 -3.635 -4.475 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.014 -1.903 -4.340 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.639 -3.385 -4.762 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.838 -2.310 -5.890 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.489 -0.903 -5.087 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.182 -0.496 -3.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.544 -1.041 -3.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.168 -1.554 -2.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.020 -2.652 -3.232 1.00 0.00 H new ATOM 515 N GLU A 32 7.028 -2.554 0.407 1.00 0.00 N ATOM 516 CA GLU A 32 7.581 -2.451 1.747 1.00 0.00 C ATOM 517 C GLU A 32 6.875 -3.406 2.706 1.00 0.00 C ATOM 518 O GLU A 32 7.543 -4.130 3.442 1.00 0.00 O ATOM 519 CB GLU A 32 7.502 -0.991 2.229 1.00 0.00 C ATOM 520 CG GLU A 32 8.629 -0.126 1.644 1.00 0.00 C ATOM 521 CD GLU A 32 10.030 -0.505 2.124 1.00 0.00 C ATOM 522 OE1 GLU A 32 10.176 -1.101 3.189 1.00 0.00 O ATOM 523 OE2 GLU A 32 11.052 -0.128 1.304 1.00 0.00 O ATOM 0 H GLU A 32 6.504 -1.729 0.116 1.00 0.00 H new ATOM 0 HA GLU A 32 8.630 -2.746 1.724 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.538 -0.568 1.947 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.554 -0.966 3.317 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.599 -0.198 0.557 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.440 0.917 1.900 1.00 0.00 H new ATOM 531 N LYS A 33 5.536 -3.438 2.679 1.00 0.00 N ATOM 532 CA LYS A 33 4.764 -4.405 3.450 1.00 0.00 C ATOM 533 C LYS A 33 5.027 -5.828 2.938 1.00 0.00 C ATOM 534 O LYS A 33 4.944 -6.781 3.709 1.00 0.00 O ATOM 535 CB LYS A 33 3.267 -4.048 3.429 1.00 0.00 C ATOM 536 CG LYS A 33 2.864 -3.111 4.582 1.00 0.00 C ATOM 537 CD LYS A 33 3.459 -1.698 4.499 1.00 0.00 C ATOM 538 CE LYS A 33 3.406 -0.970 5.850 1.00 0.00 C ATOM 539 NZ LYS A 33 2.039 -0.838 6.385 1.00 0.00 N ATOM 0 H LYS A 33 4.967 -2.798 2.125 1.00 0.00 H new ATOM 0 HA LYS A 33 5.087 -4.367 4.490 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.024 -3.573 2.478 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.678 -4.964 3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.777 -3.032 4.605 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.170 -3.565 5.525 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.493 -1.760 4.161 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.914 -1.119 3.754 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.021 -1.510 6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.843 0.022 5.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.077 -0.415 7.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.478 -0.228 5.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.596 -1.777 6.442 1.00 0.00 H new ATOM 553 N GLY A 34 5.377 -5.959 1.653 1.00 0.00 N ATOM 554 CA GLY A 34 5.859 -7.185 1.041 1.00 0.00 C ATOM 555 C GLY A 34 7.195 -7.624 1.647 1.00 0.00 C ATOM 556 O GLY A 34 7.223 -8.432 2.573 1.00 0.00 O ATOM 0 H GLY A 34 5.328 -5.182 0.994 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.120 -7.975 1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.976 -7.036 -0.032 1.00 0.00 H new ATOM 560 N LEU A 35 8.301 -7.151 1.060 1.00 0.00 N ATOM 561 CA LEU A 35 9.659 -7.597 1.338 1.00 0.00 C ATOM 562 C LEU A 35 10.674 -6.503 0.971 1.00 0.00 C ATOM 563 O LEU A 35 11.721 -6.800 0.400 1.00 0.00 O ATOM 564 CB LEU A 35 9.931 -8.904 0.573 1.00 0.00 C ATOM 565 CG LEU A 35 9.764 -8.732 -0.950 1.00 0.00 C ATOM 566 CD1 LEU A 35 10.918 -9.414 -1.692 1.00 0.00 C ATOM 567 CD2 LEU A 35 8.435 -9.321 -1.438 1.00 0.00 C ATOM 0 H LEU A 35 8.266 -6.418 0.351 1.00 0.00 H new ATOM 0 HA LEU A 35 9.769 -7.791 2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 35 10.943 -9.246 0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.250 -9.678 0.926 1.00 0.00 H new ATOM 0 HG LEU A 35 9.770 -7.663 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.787 -9.284 -2.766 1.00 0.00 H new ATOM 0 HD12 LEU A 35 11.863 -8.966 -1.385 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.926 -10.477 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.350 -9.183 -2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.401 -10.385 -1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.608 -8.814 -0.941 1.00 0.00 H new ATOM 579 N PHE A 36 10.343 -5.248 1.307 1.00 0.00 N ATOM 580 CA PHE A 36 11.076 -4.014 1.068 1.00 0.00 C ATOM 581 C PHE A 36 10.825 -3.490 -0.350 1.00 0.00 C ATOM 582 O PHE A 36 10.228 -2.396 -0.462 1.00 0.00 O ATOM 583 CB PHE A 36 12.563 -4.173 1.375 1.00 0.00 C ATOM 584 CG PHE A 36 13.305 -2.853 1.428 1.00 0.00 C ATOM 585 CD1 PHE A 36 13.840 -2.295 0.252 1.00 0.00 C ATOM 586 CD2 PHE A 36 13.441 -2.171 2.651 1.00 0.00 C ATOM 587 CE1 PHE A 36 14.489 -1.050 0.295 1.00 0.00 C ATOM 588 CE2 PHE A 36 14.099 -0.930 2.695 1.00 0.00 C ATOM 589 CZ PHE A 36 14.619 -0.366 1.517 1.00 0.00 C ATOM 590 OXT PHE A 36 11.239 -4.172 -1.313 1.00 0.00 O ATOM 0 H PHE A 36 9.470 -5.063 1.800 1.00 0.00 H new ATOM 0 HA PHE A 36 10.698 -3.261 1.759 1.00 0.00 H new ATOM 0 HB2 PHE A 36 12.678 -4.686 2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.018 -4.808 0.615 1.00 0.00 H new ATOM 0 HD1 PHE A 36 13.751 -2.825 -0.685 1.00 0.00 H new ATOM 0 HD2 PHE A 36 13.040 -2.601 3.557 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.888 -0.618 -0.611 1.00 0.00 H new ATOM 0 HE2 PHE A 36 14.205 -0.409 3.635 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.118 0.591 1.550 1.00 0.00 H new TER 600 PHE A 36