USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0673) USER MOD Single : A 10 ASN : amide:sc= -0.635 K(o=-0.64,f=-7!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.101 K(o=-0.1,f=-2!) USER MOD Single : A 15 GLN :FLIP amide:sc= 0.887 F(o=-0.45,f=0.89) USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= -0.287 (180deg=-0.901) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0222 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -104:sc= -0.182 (180deg=-1.32) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 108:sc= -0.215 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.163 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 2.039 -1.655 -3.053 1.00 32.21 N ATOM 9 CA CYS A 2 1.481 -2.501 -4.102 1.00 4.25 C ATOM 10 C CYS A 2 2.024 -3.923 -3.999 1.00 33.53 C ATOM 11 O CYS A 2 2.982 -4.183 -3.270 1.00 64.23 O ATOM 12 CB CYS A 2 1.803 -1.919 -5.480 1.00 31.04 C ATOM 13 SG CYS A 2 3.570 -1.565 -5.743 1.00 63.13 S ATOM 0 HA CYS A 2 0.399 -2.533 -3.972 1.00 4.25 H new ATOM 0 HB2 CYS A 2 1.466 -2.618 -6.246 1.00 31.04 H new ATOM 0 HB3 CYS A 2 1.235 -0.999 -5.616 1.00 31.04 H new ATOM 18 N LEU A 3 1.404 -4.841 -4.733 1.00 22.12 N ATOM 19 CA LEU A 3 1.824 -6.238 -4.725 1.00 61.14 C ATOM 20 C LEU A 3 2.820 -6.513 -5.847 1.00 70.35 C ATOM 21 O LEU A 3 2.565 -6.197 -7.009 1.00 23.22 O ATOM 22 CB LEU A 3 0.610 -7.157 -4.869 1.00 54.02 C ATOM 23 CG LEU A 3 -0.514 -6.948 -3.853 1.00 70.24 C ATOM 24 CD1 LEU A 3 -1.833 -7.472 -4.401 1.00 3.11 C ATOM 25 CD2 LEU A 3 -0.174 -7.628 -2.535 1.00 52.10 C ATOM 0 H LEU A 3 0.609 -4.643 -5.341 1.00 22.12 H new ATOM 0 HA LEU A 3 2.313 -6.439 -3.772 1.00 61.14 H new ATOM 0 HB2 LEU A 3 0.197 -7.027 -5.869 1.00 54.02 H new ATOM 0 HB3 LEU A 3 0.951 -8.190 -4.797 1.00 54.02 H new ATOM 0 HG LEU A 3 -0.619 -5.879 -3.671 1.00 70.24 H new ATOM 0 HD11 LEU A 3 -2.621 -7.315 -3.665 1.00 3.11 H new ATOM 0 HD12 LEU A 3 -2.083 -6.940 -5.319 1.00 3.11 H new ATOM 0 HD13 LEU A 3 -1.741 -8.537 -4.613 1.00 3.11 H new ATOM 0 HD21 LEU A 3 -0.985 -7.469 -1.824 1.00 52.10 H new ATOM 0 HD22 LEU A 3 -0.041 -8.697 -2.701 1.00 52.10 H new ATOM 0 HD23 LEU A 3 0.748 -7.206 -2.135 1.00 52.10 H new ATOM 37 N GLY A 4 3.956 -7.107 -5.492 1.00 15.11 N ATOM 38 CA GLY A 4 4.972 -7.417 -6.480 1.00 53.25 C ATOM 39 C GLY A 4 4.462 -8.346 -7.564 1.00 51.24 C ATOM 40 O GLY A 4 3.264 -8.618 -7.645 1.00 14.51 O ATOM 0 H GLY A 4 4.190 -7.379 -4.537 1.00 15.11 H new ATOM 0 HA2 GLY A 4 5.326 -6.492 -6.935 1.00 53.25 H new ATOM 0 HA3 GLY A 4 5.828 -7.876 -5.985 1.00 53.25 H new ATOM 44 N ILE A 5 5.373 -8.833 -8.401 1.00 15.44 N ATOM 45 CA ILE A 5 5.008 -9.736 -9.485 1.00 52.41 C ATOM 46 C ILE A 5 4.870 -11.169 -8.984 1.00 34.12 C ATOM 47 O ILE A 5 5.575 -11.588 -8.066 1.00 0.12 O ATOM 48 CB ILE A 5 6.047 -9.699 -10.622 1.00 35.04 C ATOM 49 CG1 ILE A 5 5.590 -10.577 -11.788 1.00 74.50 C ATOM 50 CG2 ILE A 5 7.406 -10.152 -10.111 1.00 62.01 C ATOM 51 CD1 ILE A 5 6.477 -10.471 -13.008 1.00 60.14 C ATOM 0 H ILE A 5 6.369 -8.617 -8.349 1.00 15.44 H new ATOM 0 HA ILE A 5 4.047 -9.395 -9.870 1.00 52.41 H new ATOM 0 HB ILE A 5 6.138 -8.673 -10.979 1.00 35.04 H new ATOM 0 HG12 ILE A 5 5.560 -11.616 -11.460 1.00 74.50 H new ATOM 0 HG13 ILE A 5 4.572 -10.300 -12.064 1.00 74.50 H new ATOM 0 HG21 ILE A 5 8.130 -10.121 -10.925 1.00 62.01 H new ATOM 0 HG22 ILE A 5 7.733 -9.489 -9.309 1.00 62.01 H new ATOM 0 HG23 ILE A 5 7.331 -11.171 -9.731 1.00 62.01 H new ATOM 0 HD11 ILE A 5 6.093 -11.120 -13.795 1.00 60.14 H new ATOM 0 HD12 ILE A 5 6.488 -9.440 -13.362 1.00 60.14 H new ATOM 0 HD13 ILE A 5 7.491 -10.776 -12.748 1.00 60.14 H new ATOM 63 N PHE A 6 3.957 -11.918 -9.594 1.00 30.01 N ATOM 64 CA PHE A 6 3.726 -13.306 -9.210 1.00 43.14 C ATOM 65 C PHE A 6 3.355 -13.408 -7.734 1.00 15.40 C ATOM 66 O PHE A 6 3.827 -14.294 -7.022 1.00 61.11 O ATOM 67 CB PHE A 6 4.971 -14.149 -9.494 1.00 23.24 C ATOM 68 CG PHE A 6 5.235 -14.356 -10.958 1.00 34.32 C ATOM 69 CD1 PHE A 6 4.217 -14.757 -11.808 1.00 70.23 C ATOM 70 CD2 PHE A 6 6.500 -14.151 -11.483 1.00 40.34 C ATOM 71 CE1 PHE A 6 4.456 -14.948 -13.156 1.00 72.43 C ATOM 72 CE2 PHE A 6 6.745 -14.340 -12.830 1.00 53.25 C ATOM 73 CZ PHE A 6 5.722 -14.740 -13.668 1.00 33.43 C ATOM 0 H PHE A 6 3.365 -11.587 -10.356 1.00 30.01 H new ATOM 0 HA PHE A 6 2.894 -13.687 -9.802 1.00 43.14 H new ATOM 0 HB2 PHE A 6 5.837 -13.666 -9.042 1.00 23.24 H new ATOM 0 HB3 PHE A 6 4.860 -15.120 -9.012 1.00 23.24 H new ATOM 0 HD1 PHE A 6 3.226 -14.922 -11.413 1.00 70.23 H new ATOM 0 HD2 PHE A 6 7.304 -13.840 -10.833 1.00 40.34 H new ATOM 0 HE1 PHE A 6 3.654 -15.260 -13.808 1.00 72.43 H new ATOM 0 HE2 PHE A 6 7.736 -14.175 -13.227 1.00 53.25 H new ATOM 0 HZ PHE A 6 5.912 -14.890 -14.721 1.00 33.43 H new ATOM 83 N LYS A 7 2.505 -12.493 -7.280 1.00 15.12 N ATOM 84 CA LYS A 7 2.067 -12.478 -5.889 1.00 41.20 C ATOM 85 C LYS A 7 0.563 -12.708 -5.789 1.00 75.33 C ATOM 86 O LYS A 7 -0.225 -12.016 -6.434 1.00 22.30 O ATOM 87 CB LYS A 7 2.434 -11.145 -5.232 1.00 23.52 C ATOM 88 CG LYS A 7 3.931 -10.912 -5.126 1.00 44.42 C ATOM 89 CD LYS A 7 4.543 -11.719 -3.993 1.00 43.55 C ATOM 90 CE LYS A 7 5.947 -11.237 -3.661 1.00 1.52 C ATOM 91 NZ LYS A 7 5.929 -9.939 -2.930 1.00 23.34 N ATOM 0 H LYS A 7 2.105 -11.752 -7.856 1.00 15.12 H new ATOM 0 HA LYS A 7 2.576 -13.287 -5.366 1.00 41.20 H new ATOM 0 HB2 LYS A 7 1.988 -10.332 -5.805 1.00 23.52 H new ATOM 0 HB3 LYS A 7 1.997 -11.109 -4.234 1.00 23.52 H new ATOM 0 HG2 LYS A 7 4.410 -11.183 -6.067 1.00 44.42 H new ATOM 0 HG3 LYS A 7 4.124 -9.852 -4.964 1.00 44.42 H new ATOM 0 HD2 LYS A 7 3.912 -11.642 -3.108 1.00 43.55 H new ATOM 0 HD3 LYS A 7 4.575 -12.772 -4.271 1.00 43.55 H new ATOM 0 HE2 LYS A 7 6.455 -11.988 -3.056 1.00 1.52 H new ATOM 0 HE3 LYS A 7 6.521 -11.128 -4.581 1.00 1.52 H new ATOM 0 HZ1 LYS A 7 6.879 -9.736 -2.560 1.00 23.34 H new ATOM 0 HZ2 LYS A 7 5.640 -9.179 -3.579 1.00 23.34 H new ATOM 0 HZ3 LYS A 7 5.255 -9.995 -2.140 1.00 23.34 H new ATOM 105 N ALA A 8 0.170 -13.684 -4.976 1.00 45.24 N ATOM 106 CA ALA A 8 -1.240 -14.002 -4.790 1.00 24.41 C ATOM 107 C ALA A 8 -2.045 -12.753 -4.451 1.00 4.44 C ATOM 108 O ALA A 8 -1.543 -11.837 -3.797 1.00 52.15 O ATOM 109 CB ALA A 8 -1.404 -15.051 -3.699 1.00 51.35 C ATOM 0 H ALA A 8 0.809 -14.268 -4.436 1.00 45.24 H new ATOM 0 HA ALA A 8 -1.623 -14.405 -5.728 1.00 24.41 H new ATOM 0 HB1 ALA A 8 -2.462 -15.280 -3.570 1.00 51.35 H new ATOM 0 HB2 ALA A 8 -0.869 -15.957 -3.982 1.00 51.35 H new ATOM 0 HB3 ALA A 8 -0.999 -14.668 -2.762 1.00 51.35 H new ATOM 115 N CYS A 9 -3.295 -12.720 -4.899 1.00 32.24 N ATOM 116 CA CYS A 9 -4.170 -11.582 -4.644 1.00 31.32 C ATOM 117 C CYS A 9 -5.570 -11.839 -5.194 1.00 13.14 C ATOM 118 O CYS A 9 -5.854 -12.914 -5.720 1.00 40.22 O ATOM 119 CB CYS A 9 -3.588 -10.314 -5.272 1.00 32.23 C ATOM 120 SG CYS A 9 -3.011 -10.531 -6.986 1.00 10.21 S ATOM 0 H CYS A 9 -3.725 -13.469 -5.441 1.00 32.24 H new ATOM 0 HA CYS A 9 -4.242 -11.445 -3.565 1.00 31.32 H new ATOM 0 HB2 CYS A 9 -4.345 -9.530 -5.251 1.00 32.23 H new ATOM 0 HB3 CYS A 9 -2.755 -9.968 -4.660 1.00 32.23 H new ATOM 125 N ASN A 10 -6.441 -10.843 -5.067 1.00 34.01 N ATOM 126 CA ASN A 10 -7.812 -10.960 -5.551 1.00 32.54 C ATOM 127 C ASN A 10 -8.105 -9.909 -6.616 1.00 51.33 C ATOM 128 O ASN A 10 -7.694 -8.753 -6.513 1.00 11.24 O ATOM 129 CB ASN A 10 -8.799 -10.815 -4.390 1.00 62.31 C ATOM 130 CG ASN A 10 -8.737 -9.443 -3.747 1.00 22.42 C ATOM 131 OD1 ASN A 10 -7.740 -8.732 -3.870 1.00 64.22 O ATOM 132 ND2 ASN A 10 -9.806 -9.066 -3.055 1.00 43.43 N ATOM 0 H ASN A 10 -6.222 -9.946 -4.633 1.00 34.01 H new ATOM 0 HA ASN A 10 -7.930 -11.947 -5.998 1.00 32.54 H new ATOM 0 HB2 ASN A 10 -9.811 -10.998 -4.752 1.00 62.31 H new ATOM 0 HB3 ASN A 10 -8.586 -11.575 -3.639 1.00 62.31 H new ATOM 0 HD21 ASN A 10 -9.823 -8.154 -2.599 1.00 43.43 H new ATOM 0 HD22 ASN A 10 -10.610 -9.689 -2.980 1.00 43.43 H new ATOM 139 N PRO A 11 -8.833 -10.317 -7.666 1.00 52.02 N ATOM 140 CA PRO A 11 -9.199 -9.425 -8.771 1.00 24.32 C ATOM 141 C PRO A 11 -10.216 -8.369 -8.351 1.00 64.44 C ATOM 142 O PRO A 11 -10.236 -7.264 -8.892 1.00 44.21 O ATOM 143 CB PRO A 11 -9.809 -10.374 -9.806 1.00 23.14 C ATOM 144 CG PRO A 11 -10.307 -11.531 -9.011 1.00 20.51 C ATOM 145 CD PRO A 11 -9.356 -11.680 -7.855 1.00 73.44 C ATOM 0 HA PRO A 11 -8.342 -8.862 -9.142 1.00 24.32 H new ATOM 0 HB2 PRO A 11 -10.618 -9.893 -10.355 1.00 23.14 H new ATOM 0 HB3 PRO A 11 -9.068 -10.688 -10.541 1.00 23.14 H new ATOM 0 HG2 PRO A 11 -11.324 -11.354 -8.660 1.00 20.51 H new ATOM 0 HG3 PRO A 11 -10.332 -12.438 -9.615 1.00 20.51 H new ATOM 0 HD2 PRO A 11 -9.864 -12.043 -6.961 1.00 73.44 H new ATOM 0 HD3 PRO A 11 -8.559 -12.389 -8.079 1.00 73.44 H new ATOM 153 N SER A 12 -11.058 -8.717 -7.384 1.00 75.42 N ATOM 154 CA SER A 12 -12.081 -7.800 -6.895 1.00 22.15 C ATOM 155 C SER A 12 -11.445 -6.572 -6.251 1.00 10.50 C ATOM 156 O SER A 12 -12.011 -5.480 -6.279 1.00 51.31 O ATOM 157 CB SER A 12 -12.989 -8.506 -5.886 1.00 24.24 C ATOM 158 OG SER A 12 -13.692 -9.576 -6.494 1.00 10.43 O ATOM 0 H SER A 12 -11.052 -9.627 -6.923 1.00 75.42 H new ATOM 0 HA SER A 12 -12.680 -7.475 -7.746 1.00 22.15 H new ATOM 0 HB2 SER A 12 -12.391 -8.884 -5.057 1.00 24.24 H new ATOM 0 HB3 SER A 12 -13.698 -7.792 -5.468 1.00 24.24 H new ATOM 0 HG SER A 12 -14.264 -10.012 -5.828 1.00 10.43 H new ATOM 164 N ASN A 13 -10.264 -6.759 -5.671 1.00 61.51 N ATOM 165 CA ASN A 13 -9.550 -5.667 -5.019 1.00 70.44 C ATOM 166 C ASN A 13 -8.081 -5.657 -5.430 1.00 5.25 C ATOM 167 O ASN A 13 -7.192 -5.518 -4.589 1.00 22.21 O ATOM 168 CB ASN A 13 -9.666 -5.790 -3.499 1.00 22.53 C ATOM 169 CG ASN A 13 -9.482 -4.460 -2.795 1.00 53.54 C ATOM 170 OD1 ASN A 13 -9.616 -3.399 -3.406 1.00 12.35 O ATOM 171 ND2 ASN A 13 -9.174 -4.510 -1.505 1.00 23.22 N ATOM 0 H ASN A 13 -9.781 -7.657 -5.639 1.00 61.51 H new ATOM 0 HA ASN A 13 -10.004 -4.728 -5.336 1.00 70.44 H new ATOM 0 HB2 ASN A 13 -10.643 -6.201 -3.244 1.00 22.53 H new ATOM 0 HB3 ASN A 13 -8.919 -6.496 -3.136 1.00 22.53 H new ATOM 0 HD21 ASN A 13 -9.038 -3.647 -0.979 1.00 23.22 H new ATOM 0 HD22 ASN A 13 -9.073 -5.412 -1.039 1.00 23.22 H new ATOM 178 N ASP A 14 -7.833 -5.803 -6.726 1.00 70.54 N ATOM 179 CA ASP A 14 -6.472 -5.809 -7.249 1.00 64.11 C ATOM 180 C ASP A 14 -5.686 -4.609 -6.731 1.00 43.41 C ATOM 181 O ASP A 14 -6.200 -3.492 -6.685 1.00 15.24 O ATOM 182 CB ASP A 14 -6.490 -5.801 -8.778 1.00 63.24 C ATOM 183 CG ASP A 14 -5.182 -5.314 -9.370 1.00 62.14 C ATOM 184 OD1 ASP A 14 -4.259 -6.141 -9.533 1.00 14.52 O ATOM 185 OD2 ASP A 14 -5.081 -4.107 -9.672 1.00 42.21 O ATOM 0 H ASP A 14 -8.557 -5.919 -7.435 1.00 70.54 H new ATOM 0 HA ASP A 14 -5.981 -6.719 -6.904 1.00 64.11 H new ATOM 0 HB2 ASP A 14 -6.697 -6.808 -9.141 1.00 63.24 H new ATOM 0 HB3 ASP A 14 -7.303 -5.163 -9.126 1.00 63.24 H new ATOM 190 N GLN A 15 -4.437 -4.848 -6.342 1.00 75.03 N ATOM 191 CA GLN A 15 -3.582 -3.786 -5.826 1.00 22.30 C ATOM 192 C GLN A 15 -2.123 -4.034 -6.196 1.00 32.42 C ATOM 193 O GLN A 15 -1.214 -3.710 -5.431 1.00 40.34 O ATOM 194 CB GLN A 15 -3.724 -3.681 -4.307 1.00 33.14 C ATOM 195 CG GLN A 15 -5.001 -2.986 -3.862 1.00 31.10 C ATOM 196 CD GLN A 15 -5.084 -1.552 -4.346 1.00 41.10 C ATOM 197 OE1 GLN A 15 -4.449 -0.643 -3.616 1.00 40.22 O flip ATOM 198 NE2 GLN A 15 -5.712 -1.264 -5.365 1.00 3.22 N flip ATOM 0 H GLN A 15 -3.996 -5.767 -6.375 1.00 75.03 H new ATOM 0 HA GLN A 15 -3.898 -2.847 -6.279 1.00 22.30 H new ATOM 0 HB2 GLN A 15 -3.697 -4.683 -3.878 1.00 33.14 H new ATOM 0 HB3 GLN A 15 -2.867 -3.139 -3.907 1.00 33.14 H new ATOM 0 HG2 GLN A 15 -5.861 -3.542 -4.235 1.00 31.10 H new ATOM 0 HG3 GLN A 15 -5.059 -3.002 -2.774 1.00 31.10 H new ATOM 0 HE21 GLN A 15 -6.185 -1.995 -5.896 1.00 3.22 H new ATOM 0 HE22 GLN A 15 -5.759 -0.294 -5.678 1.00 3.22 H new ATOM 207 N CYS A 16 -1.906 -4.612 -7.372 1.00 73.45 N ATOM 208 CA CYS A 16 -0.558 -4.905 -7.844 1.00 74.43 C ATOM 209 C CYS A 16 0.198 -3.619 -8.162 1.00 4.12 C ATOM 210 O CYS A 16 -0.380 -2.532 -8.175 1.00 33.01 O ATOM 211 CB CYS A 16 -0.613 -5.798 -9.086 1.00 1.31 C ATOM 212 SG CYS A 16 -1.505 -7.366 -8.836 1.00 30.22 S ATOM 0 H CYS A 16 -2.647 -4.887 -8.017 1.00 73.45 H new ATOM 0 HA CYS A 16 -0.028 -5.431 -7.050 1.00 74.43 H new ATOM 0 HB2 CYS A 16 -1.090 -5.246 -9.896 1.00 1.31 H new ATOM 0 HB3 CYS A 16 0.405 -6.019 -9.407 1.00 1.31 H new ATOM 217 N CYS A 17 1.496 -3.750 -8.418 1.00 33.14 N ATOM 218 CA CYS A 17 2.333 -2.600 -8.735 1.00 42.21 C ATOM 219 C CYS A 17 2.138 -2.168 -10.186 1.00 34.34 C ATOM 220 O CYS A 17 2.865 -2.604 -11.078 1.00 41.34 O ATOM 221 CB CYS A 17 3.806 -2.930 -8.484 1.00 11.22 C ATOM 222 SG CYS A 17 4.220 -3.195 -6.730 1.00 34.23 S ATOM 0 H CYS A 17 1.990 -4.642 -8.412 1.00 33.14 H new ATOM 0 HA CYS A 17 2.036 -1.776 -8.086 1.00 42.21 H new ATOM 0 HB2 CYS A 17 4.068 -3.826 -9.047 1.00 11.22 H new ATOM 0 HB3 CYS A 17 4.421 -2.118 -8.873 1.00 11.22 H new ATOM 227 N LYS A 18 1.150 -1.309 -10.413 1.00 70.03 N ATOM 228 CA LYS A 18 0.858 -0.816 -11.754 1.00 71.11 C ATOM 229 C LYS A 18 2.120 -0.283 -12.425 1.00 21.32 C ATOM 230 O LYS A 18 2.276 -0.380 -13.642 1.00 74.11 O ATOM 231 CB LYS A 18 -0.204 0.284 -11.695 1.00 52.12 C ATOM 232 CG LYS A 18 -1.551 -0.198 -11.185 1.00 53.21 C ATOM 233 CD LYS A 18 -2.219 -1.137 -12.175 1.00 61.41 C ATOM 234 CE LYS A 18 -3.723 -1.199 -11.958 1.00 51.20 C ATOM 235 NZ LYS A 18 -4.350 -2.309 -12.728 1.00 42.42 N ATOM 0 H LYS A 18 0.538 -0.940 -9.685 1.00 70.03 H new ATOM 0 HA LYS A 18 0.478 -1.649 -12.345 1.00 71.11 H new ATOM 0 HB2 LYS A 18 0.153 1.088 -11.051 1.00 52.12 H new ATOM 0 HB3 LYS A 18 -0.332 0.707 -12.691 1.00 52.12 H new ATOM 0 HG2 LYS A 18 -1.418 -0.708 -10.231 1.00 53.21 H new ATOM 0 HG3 LYS A 18 -2.199 0.659 -11.001 1.00 53.21 H new ATOM 0 HD2 LYS A 18 -2.011 -0.803 -13.192 1.00 61.41 H new ATOM 0 HD3 LYS A 18 -1.794 -2.136 -12.074 1.00 61.41 H new ATOM 0 HE2 LYS A 18 -3.931 -1.331 -10.896 1.00 51.20 H new ATOM 0 HE3 LYS A 18 -4.172 -0.252 -12.256 1.00 51.20 H new ATOM 0 HZ1 LYS A 18 -5.365 -2.117 -12.849 1.00 42.42 H new ATOM 0 HZ2 LYS A 18 -3.898 -2.383 -13.662 1.00 42.42 H new ATOM 0 HZ3 LYS A 18 -4.226 -3.203 -12.212 1.00 42.42 H new ATOM 249 N SER A 19 3.019 0.278 -11.623 1.00 22.23 N ATOM 250 CA SER A 19 4.267 0.828 -12.140 1.00 30.15 C ATOM 251 C SER A 19 5.022 -0.215 -12.959 1.00 1.54 C ATOM 252 O SER A 19 5.662 0.110 -13.959 1.00 10.33 O ATOM 253 CB SER A 19 5.146 1.324 -10.989 1.00 75.53 C ATOM 254 OG SER A 19 5.928 0.270 -10.455 1.00 4.10 O ATOM 0 H SER A 19 2.907 0.364 -10.613 1.00 22.23 H new ATOM 0 HA SER A 19 4.024 1.668 -12.790 1.00 30.15 H new ATOM 0 HB2 SER A 19 5.799 2.122 -11.343 1.00 75.53 H new ATOM 0 HB3 SER A 19 4.519 1.749 -10.205 1.00 75.53 H new ATOM 0 HG SER A 19 6.482 0.612 -9.723 1.00 4.10 H new ATOM 260 N SER A 20 4.942 -1.469 -12.526 1.00 44.13 N ATOM 261 CA SER A 20 5.621 -2.560 -13.216 1.00 51.22 C ATOM 262 C SER A 20 4.661 -3.295 -14.147 1.00 13.25 C ATOM 263 O SER A 20 4.886 -4.451 -14.503 1.00 70.51 O ATOM 264 CB SER A 20 6.218 -3.539 -12.203 1.00 75.14 C ATOM 265 OG SER A 20 7.562 -3.207 -11.904 1.00 64.24 O ATOM 0 H SER A 20 4.414 -1.755 -11.701 1.00 44.13 H new ATOM 0 HA SER A 20 6.425 -2.134 -13.815 1.00 51.22 H new ATOM 0 HB2 SER A 20 5.625 -3.527 -11.288 1.00 75.14 H new ATOM 0 HB3 SER A 20 6.170 -4.553 -12.601 1.00 75.14 H new ATOM 0 HG SER A 20 7.920 -3.846 -11.253 1.00 64.24 H new ATOM 271 N LYS A 21 3.588 -2.615 -14.537 1.00 0.45 N ATOM 272 CA LYS A 21 2.592 -3.200 -15.426 1.00 42.24 C ATOM 273 C LYS A 21 2.151 -4.570 -14.923 1.00 33.24 C ATOM 274 O LYS A 21 2.311 -5.578 -15.613 1.00 14.21 O ATOM 275 CB LYS A 21 3.155 -3.323 -16.844 1.00 52.23 C ATOM 276 CG LYS A 21 2.099 -3.202 -17.930 1.00 5.00 C ATOM 277 CD LYS A 21 1.351 -4.510 -18.129 1.00 4.55 C ATOM 278 CE LYS A 21 0.121 -4.589 -17.237 1.00 44.24 C ATOM 279 NZ LYS A 21 -1.130 -4.733 -18.031 1.00 73.12 N ATOM 0 H LYS A 21 3.386 -1.657 -14.251 1.00 0.45 H new ATOM 0 HA LYS A 21 1.723 -2.542 -15.441 1.00 42.24 H new ATOM 0 HB2 LYS A 21 3.909 -2.551 -16.995 1.00 52.23 H new ATOM 0 HB3 LYS A 21 3.659 -4.285 -16.944 1.00 52.23 H new ATOM 0 HG2 LYS A 21 1.393 -2.415 -17.666 1.00 5.00 H new ATOM 0 HG3 LYS A 21 2.571 -2.906 -18.867 1.00 5.00 H new ATOM 0 HD2 LYS A 21 1.052 -4.604 -19.173 1.00 4.55 H new ATOM 0 HD3 LYS A 21 2.015 -5.347 -17.911 1.00 4.55 H new ATOM 0 HE2 LYS A 21 0.219 -5.435 -16.557 1.00 44.24 H new ATOM 0 HE3 LYS A 21 0.060 -3.691 -16.622 1.00 44.24 H new ATOM 0 HZ1 LYS A 21 -1.635 -3.824 -18.051 1.00 73.12 H new ATOM 0 HZ2 LYS A 21 -0.894 -5.019 -19.002 1.00 73.12 H new ATOM 0 HZ3 LYS A 21 -1.737 -5.456 -17.595 1.00 73.12 H new ATOM 293 N LEU A 22 1.594 -4.601 -13.717 1.00 54.11 N ATOM 294 CA LEU A 22 1.127 -5.848 -13.121 1.00 61.14 C ATOM 295 C LEU A 22 -0.349 -5.755 -12.748 1.00 40.32 C ATOM 296 O LEU A 22 -0.809 -4.731 -12.243 1.00 3.34 O ATOM 297 CB LEU A 22 1.958 -6.186 -11.882 1.00 73.52 C ATOM 298 CG LEU A 22 3.467 -6.303 -12.097 1.00 41.22 C ATOM 299 CD1 LEU A 22 4.221 -5.778 -10.885 1.00 50.54 C ATOM 300 CD2 LEU A 22 3.855 -7.746 -12.385 1.00 2.22 C ATOM 0 H LEU A 22 1.455 -3.777 -13.133 1.00 54.11 H new ATOM 0 HA LEU A 22 1.246 -6.641 -13.859 1.00 61.14 H new ATOM 0 HB2 LEU A 22 1.777 -5.420 -11.128 1.00 73.52 H new ATOM 0 HB3 LEU A 22 1.595 -7.129 -11.472 1.00 73.52 H new ATOM 0 HG LEU A 22 3.740 -5.696 -12.960 1.00 41.22 H new ATOM 0 HD11 LEU A 22 5.294 -5.869 -11.056 1.00 50.54 H new ATOM 0 HD12 LEU A 22 3.967 -4.730 -10.724 1.00 50.54 H new ATOM 0 HD13 LEU A 22 3.943 -6.358 -10.005 1.00 50.54 H new ATOM 0 HD21 LEU A 22 4.933 -7.810 -12.535 1.00 2.22 H new ATOM 0 HD22 LEU A 22 3.568 -8.375 -11.542 1.00 2.22 H new ATOM 0 HD23 LEU A 22 3.342 -8.088 -13.284 1.00 2.22 H new ATOM 312 N VAL A 23 -1.087 -6.832 -12.999 1.00 41.50 N ATOM 313 CA VAL A 23 -2.510 -6.873 -12.686 1.00 54.45 C ATOM 314 C VAL A 23 -2.928 -8.258 -12.207 1.00 71.33 C ATOM 315 O VAL A 23 -2.519 -9.273 -12.774 1.00 13.55 O ATOM 316 CB VAL A 23 -3.365 -6.485 -13.908 1.00 44.30 C ATOM 317 CG1 VAL A 23 -4.845 -6.546 -13.566 1.00 34.44 C ATOM 318 CG2 VAL A 23 -2.982 -5.100 -14.407 1.00 43.23 C ATOM 0 H VAL A 23 -0.723 -7.687 -13.418 1.00 41.50 H new ATOM 0 HA VAL A 23 -2.679 -6.150 -11.888 1.00 54.45 H new ATOM 0 HB VAL A 23 -3.172 -7.201 -14.707 1.00 44.30 H new ATOM 0 HG11 VAL A 23 -5.432 -6.269 -14.441 1.00 34.44 H new ATOM 0 HG12 VAL A 23 -5.106 -7.559 -13.260 1.00 34.44 H new ATOM 0 HG13 VAL A 23 -5.059 -5.854 -12.751 1.00 34.44 H new ATOM 0 HG21 VAL A 23 -3.595 -4.842 -15.270 1.00 43.23 H new ATOM 0 HG22 VAL A 23 -3.145 -4.370 -13.614 1.00 43.23 H new ATOM 0 HG23 VAL A 23 -1.931 -5.095 -14.694 1.00 43.23 H new ATOM 328 N CYS A 24 -3.746 -8.295 -11.160 1.00 45.33 N ATOM 329 CA CYS A 24 -4.220 -9.556 -10.603 1.00 40.35 C ATOM 330 C CYS A 24 -5.286 -10.179 -11.500 1.00 30.33 C ATOM 331 O CYS A 24 -6.395 -9.659 -11.617 1.00 52.43 O ATOM 332 CB CYS A 24 -4.784 -9.337 -9.198 1.00 41.32 C ATOM 333 SG CYS A 24 -4.650 -10.790 -8.109 1.00 34.45 S ATOM 0 H CYS A 24 -4.094 -7.465 -10.680 1.00 45.33 H new ATOM 0 HA CYS A 24 -3.374 -10.240 -10.544 1.00 40.35 H new ATOM 0 HB2 CYS A 24 -4.262 -8.500 -8.735 1.00 41.32 H new ATOM 0 HB3 CYS A 24 -5.833 -9.053 -9.279 1.00 41.32 H new ATOM 338 N SER A 25 -4.941 -11.298 -12.130 1.00 13.14 N ATOM 339 CA SER A 25 -5.867 -11.991 -13.018 1.00 63.20 C ATOM 340 C SER A 25 -6.942 -12.721 -12.220 1.00 34.25 C ATOM 341 O SER A 25 -6.705 -13.159 -11.093 1.00 55.44 O ATOM 342 CB SER A 25 -5.110 -12.984 -13.903 1.00 14.12 C ATOM 343 OG SER A 25 -5.746 -13.133 -15.161 1.00 2.13 O ATOM 0 H SER A 25 -4.028 -11.743 -12.042 1.00 13.14 H new ATOM 0 HA SER A 25 -6.352 -11.247 -13.650 1.00 63.20 H new ATOM 0 HB2 SER A 25 -4.086 -12.640 -14.048 1.00 14.12 H new ATOM 0 HB3 SER A 25 -5.053 -13.951 -13.404 1.00 14.12 H new ATOM 0 HG SER A 25 -5.242 -13.771 -15.709 1.00 2.13 H new ATOM 349 N ARG A 26 -8.126 -12.849 -12.811 1.00 45.34 N ATOM 350 CA ARG A 26 -9.239 -13.524 -12.156 1.00 21.21 C ATOM 351 C ARG A 26 -9.069 -15.039 -12.220 1.00 31.32 C ATOM 352 O ARG A 26 -9.570 -15.768 -11.363 1.00 3.12 O ATOM 353 CB ARG A 26 -10.563 -13.121 -12.807 1.00 41.34 C ATOM 354 CG ARG A 26 -10.687 -11.627 -13.061 1.00 22.23 C ATOM 355 CD ARG A 26 -12.141 -11.184 -13.078 1.00 13.10 C ATOM 356 NE ARG A 26 -12.271 -9.731 -13.016 1.00 53.55 N ATOM 357 CZ ARG A 26 -13.382 -9.078 -13.339 1.00 54.20 C ATOM 358 NH1 ARG A 26 -14.454 -9.746 -13.743 1.00 50.31 N ATOM 359 NH2 ARG A 26 -13.423 -7.754 -13.257 1.00 71.01 N ATOM 0 H ARG A 26 -8.339 -12.493 -13.743 1.00 45.34 H new ATOM 0 HA ARG A 26 -9.250 -13.220 -11.109 1.00 21.21 H new ATOM 0 HB2 ARG A 26 -10.669 -13.652 -13.753 1.00 41.34 H new ATOM 0 HB3 ARG A 26 -11.385 -13.442 -12.167 1.00 41.34 H new ATOM 0 HG2 ARG A 26 -10.148 -11.079 -12.288 1.00 22.23 H new ATOM 0 HG3 ARG A 26 -10.219 -11.379 -14.013 1.00 22.23 H new ATOM 0 HD2 ARG A 26 -12.622 -11.553 -13.984 1.00 13.10 H new ATOM 0 HD3 ARG A 26 -12.666 -11.631 -12.234 1.00 13.10 H new ATOM 0 HE ARG A 26 -11.465 -9.188 -12.708 1.00 53.55 H new ATOM 0 HH11 ARG A 26 -14.427 -10.764 -13.806 1.00 50.31 H new ATOM 0 HH12 ARG A 26 -15.306 -9.242 -13.990 1.00 50.31 H new ATOM 0 HH21 ARG A 26 -12.601 -7.237 -12.946 1.00 71.01 H new ATOM 0 HH22 ARG A 26 -14.277 -7.254 -13.505 1.00 71.01 H new ATOM 373 N LYS A 27 -8.360 -15.507 -13.241 1.00 72.44 N ATOM 374 CA LYS A 27 -8.123 -16.935 -13.418 1.00 61.13 C ATOM 375 C LYS A 27 -6.843 -17.366 -12.709 1.00 42.23 C ATOM 376 O LYS A 27 -6.784 -18.439 -12.107 1.00 54.35 O ATOM 377 CB LYS A 27 -8.034 -17.278 -14.907 1.00 41.31 C ATOM 378 CG LYS A 27 -7.866 -18.762 -15.181 1.00 31.33 C ATOM 379 CD LYS A 27 -8.229 -19.109 -16.615 1.00 25.41 C ATOM 380 CE LYS A 27 -7.239 -18.508 -17.601 1.00 62.31 C ATOM 381 NZ LYS A 27 -7.560 -18.881 -19.007 1.00 33.05 N ATOM 0 H LYS A 27 -7.939 -14.918 -13.959 1.00 72.44 H new ATOM 0 HA LYS A 27 -8.961 -17.474 -12.977 1.00 61.13 H new ATOM 0 HB2 LYS A 27 -8.936 -16.925 -15.407 1.00 41.31 H new ATOM 0 HB3 LYS A 27 -7.194 -16.739 -15.346 1.00 41.31 H new ATOM 0 HG2 LYS A 27 -6.834 -19.055 -14.985 1.00 31.33 H new ATOM 0 HG3 LYS A 27 -8.495 -19.333 -14.497 1.00 31.33 H new ATOM 0 HD2 LYS A 27 -8.251 -20.192 -16.734 1.00 25.41 H new ATOM 0 HD3 LYS A 27 -9.232 -18.744 -16.836 1.00 25.41 H new ATOM 0 HE2 LYS A 27 -7.243 -17.422 -17.503 1.00 62.31 H new ATOM 0 HE3 LYS A 27 -6.232 -18.846 -17.356 1.00 62.31 H new ATOM 0 HZ1 LYS A 27 -6.862 -18.452 -19.648 1.00 33.05 H new ATOM 0 HZ2 LYS A 27 -7.531 -19.916 -19.107 1.00 33.05 H new ATOM 0 HZ3 LYS A 27 -8.511 -18.536 -19.249 1.00 33.05 H new ATOM 395 N THR A 28 -5.818 -16.522 -12.783 1.00 12.12 N ATOM 396 CA THR A 28 -4.539 -16.815 -12.148 1.00 74.11 C ATOM 397 C THR A 28 -4.547 -16.403 -10.681 1.00 4.44 C ATOM 398 O THR A 28 -3.878 -17.018 -9.850 1.00 11.11 O ATOM 399 CB THR A 28 -3.379 -16.099 -12.865 1.00 71.41 C ATOM 400 OG1 THR A 28 -3.229 -14.772 -12.350 1.00 0.04 O ATOM 401 CG2 THR A 28 -3.624 -16.042 -14.365 1.00 45.35 C ATOM 0 H THR A 28 -5.849 -15.630 -13.277 1.00 12.12 H new ATOM 0 HA THR A 28 -4.390 -17.892 -12.219 1.00 74.11 H new ATOM 0 HB THR A 28 -2.465 -16.664 -12.683 1.00 71.41 H new ATOM 0 HG1 THR A 28 -2.414 -14.722 -11.808 1.00 0.04 H new ATOM 0 HG21 THR A 28 -2.792 -15.532 -14.850 1.00 45.35 H new ATOM 0 HG22 THR A 28 -3.708 -17.055 -14.759 1.00 45.35 H new ATOM 0 HG23 THR A 28 -4.548 -15.498 -14.562 1.00 45.35 H new ATOM 409 N ARG A 29 -5.307 -15.358 -10.368 1.00 62.31 N ATOM 410 CA ARG A 29 -5.400 -14.864 -9.000 1.00 13.52 C ATOM 411 C ARG A 29 -4.039 -14.391 -8.498 1.00 63.43 C ATOM 412 O ARG A 29 -3.735 -14.493 -7.310 1.00 21.03 O ATOM 413 CB ARG A 29 -5.946 -15.955 -8.077 1.00 5.45 C ATOM 414 CG ARG A 29 -7.439 -16.194 -8.231 1.00 44.55 C ATOM 415 CD ARG A 29 -7.933 -17.267 -7.274 1.00 52.25 C ATOM 416 NE ARG A 29 -7.580 -18.609 -7.728 1.00 23.43 N ATOM 417 CZ ARG A 29 -8.246 -19.266 -8.671 1.00 10.12 C ATOM 418 NH1 ARG A 29 -9.295 -18.706 -9.258 1.00 30.24 N ATOM 419 NH2 ARG A 29 -7.863 -20.485 -9.029 1.00 50.21 N ATOM 0 H ARG A 29 -5.867 -14.838 -11.043 1.00 62.31 H new ATOM 0 HA ARG A 29 -6.085 -14.016 -8.993 1.00 13.52 H new ATOM 0 HB2 ARG A 29 -5.415 -16.886 -8.276 1.00 5.45 H new ATOM 0 HB3 ARG A 29 -5.735 -15.683 -7.043 1.00 5.45 H new ATOM 0 HG2 ARG A 29 -7.978 -15.265 -8.047 1.00 44.55 H new ATOM 0 HG3 ARG A 29 -7.657 -16.491 -9.257 1.00 44.55 H new ATOM 0 HD2 ARG A 29 -7.507 -17.095 -6.285 1.00 52.25 H new ATOM 0 HD3 ARG A 29 -9.016 -17.192 -7.172 1.00 52.25 H new ATOM 0 HE ARG A 29 -6.777 -19.068 -7.297 1.00 23.43 H new ATOM 0 HH11 ARG A 29 -9.592 -17.769 -8.986 1.00 30.24 H new ATOM 0 HH12 ARG A 29 -9.805 -19.212 -9.982 1.00 30.24 H new ATOM 0 HH21 ARG A 29 -7.056 -20.919 -8.580 1.00 50.21 H new ATOM 0 HH22 ARG A 29 -8.375 -20.988 -9.753 1.00 50.21 H new ATOM 433 N TRP A 30 -3.224 -13.876 -9.412 1.00 20.22 N ATOM 434 CA TRP A 30 -1.894 -13.389 -9.062 1.00 54.00 C ATOM 435 C TRP A 30 -1.429 -12.323 -10.048 1.00 24.13 C ATOM 436 O TRP A 30 -1.813 -12.335 -11.218 1.00 3.24 O ATOM 437 CB TRP A 30 -0.896 -14.547 -9.034 1.00 45.11 C ATOM 438 CG TRP A 30 -0.440 -14.971 -10.397 1.00 65.03 C ATOM 439 CD1 TRP A 30 0.225 -14.207 -11.314 1.00 13.11 C ATOM 440 CD2 TRP A 30 -0.616 -16.259 -10.998 1.00 10.31 C ATOM 441 NE1 TRP A 30 0.472 -14.942 -12.448 1.00 74.12 N ATOM 442 CE2 TRP A 30 -0.033 -16.204 -12.279 1.00 73.12 C ATOM 443 CE3 TRP A 30 -1.208 -17.453 -10.577 1.00 44.25 C ATOM 444 CZ2 TRP A 30 -0.027 -17.298 -13.141 1.00 55.41 C ATOM 445 CZ3 TRP A 30 -1.201 -18.537 -11.434 1.00 72.12 C ATOM 446 CH2 TRP A 30 -0.614 -18.454 -12.704 1.00 22.04 C ATOM 0 H TRP A 30 -3.460 -13.785 -10.400 1.00 20.22 H new ATOM 0 HA TRP A 30 -1.947 -12.941 -8.070 1.00 54.00 H new ATOM 0 HB2 TRP A 30 -0.028 -14.255 -8.443 1.00 45.11 H new ATOM 0 HB3 TRP A 30 -1.353 -15.399 -8.530 1.00 45.11 H new ATOM 0 HD1 TRP A 30 0.514 -13.177 -11.169 1.00 13.11 H new ATOM 0 HE1 TRP A 30 0.953 -14.603 -13.281 1.00 74.12 H new ATOM 0 HE3 TRP A 30 -1.662 -17.527 -9.600 1.00 44.25 H new ATOM 0 HZ2 TRP A 30 0.425 -17.236 -14.120 1.00 55.41 H new ATOM 0 HZ3 TRP A 30 -1.656 -19.465 -11.120 1.00 72.12 H new ATOM 0 HH2 TRP A 30 -0.625 -19.319 -13.350 1.00 22.04 H new ATOM 457 N CYS A 31 -0.599 -11.402 -9.569 1.00 22.44 N ATOM 458 CA CYS A 31 -0.080 -10.329 -10.408 1.00 13.25 C ATOM 459 C CYS A 31 0.786 -10.888 -11.533 1.00 14.31 C ATOM 460 O CYS A 31 1.868 -11.423 -11.292 1.00 34.42 O ATOM 461 CB CYS A 31 0.732 -9.343 -9.566 1.00 1.31 C ATOM 462 SG CYS A 31 -0.164 -8.680 -8.125 1.00 34.30 S ATOM 0 H CYS A 31 -0.271 -11.378 -8.603 1.00 22.44 H new ATOM 0 HA CYS A 31 -0.927 -9.806 -10.852 1.00 13.25 H new ATOM 0 HB2 CYS A 31 1.639 -9.839 -9.220 1.00 1.31 H new ATOM 0 HB3 CYS A 31 1.045 -8.513 -10.199 1.00 1.31 H new ATOM 467 N LYS A 32 0.302 -10.759 -12.764 1.00 12.23 N ATOM 468 CA LYS A 32 1.030 -11.249 -13.928 1.00 3.31 C ATOM 469 C LYS A 32 1.674 -10.096 -14.692 1.00 0.24 C ATOM 470 O LYS A 32 1.203 -8.960 -14.632 1.00 72.13 O ATOM 471 CB LYS A 32 0.091 -12.026 -14.853 1.00 41.10 C ATOM 472 CG LYS A 32 -0.842 -11.138 -15.658 1.00 43.12 C ATOM 473 CD LYS A 32 -2.065 -11.902 -16.135 1.00 75.10 C ATOM 474 CE LYS A 32 -2.591 -11.348 -17.450 1.00 54.51 C ATOM 475 NZ LYS A 32 -1.912 -11.964 -18.623 1.00 42.32 N ATOM 0 H LYS A 32 -0.592 -10.319 -12.981 1.00 12.23 H new ATOM 0 HA LYS A 32 1.818 -11.915 -13.578 1.00 3.31 H new ATOM 0 HB2 LYS A 32 0.687 -12.629 -15.539 1.00 41.10 H new ATOM 0 HB3 LYS A 32 -0.504 -12.717 -14.256 1.00 41.10 H new ATOM 0 HG2 LYS A 32 -1.156 -10.291 -15.048 1.00 43.12 H new ATOM 0 HG3 LYS A 32 -0.308 -10.732 -16.517 1.00 43.12 H new ATOM 0 HD2 LYS A 32 -1.812 -12.955 -16.258 1.00 75.10 H new ATOM 0 HD3 LYS A 32 -2.847 -11.848 -15.378 1.00 75.10 H new ATOM 0 HE2 LYS A 32 -3.664 -11.527 -17.516 1.00 54.51 H new ATOM 0 HE3 LYS A 32 -2.446 -10.268 -17.473 1.00 54.51 H new ATOM 0 HZ1 LYS A 32 -2.299 -11.560 -19.500 1.00 42.32 H new ATOM 0 HZ2 LYS A 32 -0.891 -11.771 -18.574 1.00 42.32 H new ATOM 0 HZ3 LYS A 32 -2.071 -12.992 -18.616 1.00 42.32 H new ATOM 489 N TRP A 33 2.751 -10.396 -15.408 1.00 51.35 N ATOM 490 CA TRP A 33 3.458 -9.384 -16.185 1.00 51.42 C ATOM 491 C TRP A 33 2.929 -9.326 -17.614 1.00 70.31 C ATOM 492 O TRP A 33 3.130 -10.254 -18.397 1.00 21.53 O ATOM 493 CB TRP A 33 4.959 -9.676 -16.195 1.00 43.34 C ATOM 494 CG TRP A 33 5.804 -8.442 -16.304 1.00 34.15 C ATOM 495 CD1 TRP A 33 5.410 -7.217 -16.762 1.00 64.43 C ATOM 496 CD2 TRP A 33 7.185 -8.315 -15.948 1.00 34.04 C ATOM 497 NE1 TRP A 33 6.464 -6.337 -16.713 1.00 52.51 N ATOM 498 CE2 TRP A 33 7.563 -6.985 -16.216 1.00 63.02 C ATOM 499 CE3 TRP A 33 8.137 -9.194 -15.426 1.00 64.33 C ATOM 500 CZ2 TRP A 33 8.853 -6.517 -15.982 1.00 4.03 C ATOM 501 CZ3 TRP A 33 9.417 -8.728 -15.194 1.00 65.24 C ATOM 502 CH2 TRP A 33 9.766 -7.400 -15.471 1.00 40.51 C ATOM 0 H TRP A 33 3.154 -11.331 -15.467 1.00 51.35 H new ATOM 0 HA TRP A 33 3.286 -8.416 -15.715 1.00 51.42 H new ATOM 0 HB2 TRP A 33 5.224 -10.210 -15.282 1.00 43.34 H new ATOM 0 HB3 TRP A 33 5.187 -10.339 -17.030 1.00 43.34 H new ATOM 0 HD1 TRP A 33 4.417 -6.976 -17.111 1.00 64.43 H new ATOM 0 HE1 TRP A 33 6.433 -5.359 -17.000 1.00 52.51 H new ATOM 0 HE3 TRP A 33 7.877 -10.219 -15.208 1.00 64.33 H new ATOM 0 HZ2 TRP A 33 9.124 -5.494 -16.196 1.00 4.03 H new ATOM 0 HZ3 TRP A 33 10.161 -9.399 -14.792 1.00 65.24 H new ATOM 0 HH2 TRP A 33 10.775 -7.066 -15.278 1.00 40.51 H new ATOM 513 N GLN A 34 2.253 -8.231 -17.947 1.00 31.42 N ATOM 514 CA GLN A 34 1.695 -8.055 -19.282 1.00 61.04 C ATOM 515 C GLN A 34 2.615 -7.200 -20.148 1.00 11.11 C ATOM 516 O GLN A 34 3.284 -6.293 -19.651 1.00 72.14 O ATOM 517 CB GLN A 34 0.310 -7.411 -19.199 1.00 21.23 C ATOM 518 CG GLN A 34 -0.829 -8.381 -19.468 1.00 20.31 C ATOM 519 CD GLN A 34 -0.990 -8.698 -20.942 1.00 23.34 C ATOM 520 OE1 GLN A 34 -1.724 -8.018 -21.658 1.00 53.23 O ATOM 521 NE2 GLN A 34 -0.301 -9.736 -21.403 1.00 35.13 N ATOM 0 H GLN A 34 2.079 -7.453 -17.311 1.00 31.42 H new ATOM 0 HA GLN A 34 1.603 -9.039 -19.742 1.00 61.04 H new ATOM 0 HB2 GLN A 34 0.179 -6.976 -18.208 1.00 21.23 H new ATOM 0 HB3 GLN A 34 0.256 -6.592 -19.916 1.00 21.23 H new ATOM 0 HG2 GLN A 34 -0.651 -9.306 -18.919 1.00 20.31 H new ATOM 0 HG3 GLN A 34 -1.759 -7.958 -19.088 1.00 20.31 H new ATOM 0 HE21 GLN A 34 0.296 -10.272 -20.773 1.00 35.13 H new ATOM 0 HE22 GLN A 34 -0.369 -9.997 -22.387 1.00 35.13 H new ATOM 530 N ILE A 35 2.643 -7.495 -21.443 1.00 64.10 N ATOM 531 CA ILE A 35 3.481 -6.753 -22.377 1.00 13.40 C ATOM 532 C ILE A 35 2.712 -6.405 -23.648 1.00 25.53 C ATOM 533 O ILE A 35 1.579 -6.845 -23.840 1.00 53.21 O ATOM 534 CB ILE A 35 4.744 -7.548 -22.755 1.00 60.04 C ATOM 535 CG1 ILE A 35 5.675 -6.690 -23.615 1.00 31.22 C ATOM 536 CG2 ILE A 35 4.365 -8.826 -23.489 1.00 23.13 C ATOM 537 CD1 ILE A 35 7.042 -7.303 -23.821 1.00 45.00 C ATOM 0 H ILE A 35 2.095 -8.242 -21.869 1.00 64.10 H new ATOM 0 HA ILE A 35 3.779 -5.834 -21.872 1.00 13.40 H new ATOM 0 HB ILE A 35 5.272 -7.819 -21.841 1.00 60.04 H new ATOM 0 HG12 ILE A 35 5.209 -6.525 -24.587 1.00 31.22 H new ATOM 0 HG13 ILE A 35 5.791 -5.712 -23.147 1.00 31.22 H new ATOM 0 HG21 ILE A 35 5.268 -9.377 -23.750 1.00 23.13 H new ATOM 0 HG22 ILE A 35 3.737 -9.442 -22.846 1.00 23.13 H new ATOM 0 HG23 ILE A 35 3.818 -8.575 -24.398 1.00 23.13 H new ATOM 0 HD11 ILE A 35 7.648 -6.641 -24.439 1.00 45.00 H new ATOM 0 HD12 ILE A 35 7.527 -7.443 -22.855 1.00 45.00 H new ATOM 0 HD13 ILE A 35 6.937 -8.268 -24.317 1.00 45.00 H new