USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.442 K(o=-0.44,f=-7!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.054 K(o=-0.054,f=-1.4) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 107:sc= -0.169 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 1.838 -1.692 -2.981 1.00 45.31 N ATOM 9 CA CYS A 2 1.349 -2.531 -4.068 1.00 44.23 C ATOM 10 C CYS A 2 1.895 -3.951 -3.947 1.00 14.11 C ATOM 11 O CYS A 2 2.802 -4.214 -3.157 1.00 45.10 O ATOM 12 CB CYS A 2 1.747 -1.934 -5.420 1.00 10.12 C ATOM 13 SG CYS A 2 3.542 -1.710 -5.635 1.00 21.53 S ATOM 0 HA CYS A 2 0.262 -2.571 -4.002 1.00 44.23 H new ATOM 0 HB2 CYS A 2 1.375 -2.581 -6.214 1.00 10.12 H new ATOM 0 HB3 CYS A 2 1.255 -0.969 -5.538 1.00 10.12 H new ATOM 18 N LEU A 3 1.335 -4.863 -4.735 1.00 1.45 N ATOM 19 CA LEU A 3 1.765 -6.257 -4.716 1.00 53.34 C ATOM 20 C LEU A 3 2.785 -6.526 -5.818 1.00 74.50 C ATOM 21 O LEU A 3 2.554 -6.208 -6.984 1.00 14.34 O ATOM 22 CB LEU A 3 0.560 -7.184 -4.883 1.00 32.42 C ATOM 23 CG LEU A 3 -0.596 -6.966 -3.906 1.00 3.34 C ATOM 24 CD1 LEU A 3 -1.903 -7.460 -4.505 1.00 62.23 C ATOM 25 CD2 LEU A 3 -0.315 -7.665 -2.583 1.00 53.52 C ATOM 0 H LEU A 3 0.583 -4.662 -5.394 1.00 1.45 H new ATOM 0 HA LEU A 3 2.237 -6.454 -3.753 1.00 53.34 H new ATOM 0 HB2 LEU A 3 0.178 -7.071 -5.898 1.00 32.42 H new ATOM 0 HB3 LEU A 3 0.903 -8.214 -4.785 1.00 32.42 H new ATOM 0 HG LEU A 3 -0.689 -5.897 -3.717 1.00 3.34 H new ATOM 0 HD11 LEU A 3 -2.714 -7.296 -3.795 1.00 62.23 H new ATOM 0 HD12 LEU A 3 -2.111 -6.914 -5.425 1.00 62.23 H new ATOM 0 HD13 LEU A 3 -1.823 -8.525 -4.725 1.00 62.23 H new ATOM 0 HD21 LEU A 3 -1.148 -7.499 -1.900 1.00 53.52 H new ATOM 0 HD22 LEU A 3 -0.194 -8.735 -2.755 1.00 53.52 H new ATOM 0 HD23 LEU A 3 0.599 -7.262 -2.146 1.00 53.52 H new ATOM 37 N GLY A 4 3.914 -7.118 -5.440 1.00 72.32 N ATOM 38 CA GLY A 4 4.951 -7.423 -6.408 1.00 63.20 C ATOM 39 C GLY A 4 4.467 -8.352 -7.504 1.00 22.02 C ATOM 40 O GLY A 4 3.271 -8.624 -7.613 1.00 1.42 O ATOM 0 H GLY A 4 4.129 -7.392 -4.481 1.00 72.32 H new ATOM 0 HA2 GLY A 4 5.311 -6.496 -6.854 1.00 63.20 H new ATOM 0 HA3 GLY A 4 5.798 -7.880 -5.896 1.00 63.20 H new ATOM 44 N ILE A 5 5.397 -8.839 -8.318 1.00 43.02 N ATOM 45 CA ILE A 5 5.058 -9.742 -9.411 1.00 43.10 C ATOM 46 C ILE A 5 4.918 -11.177 -8.915 1.00 31.00 C ATOM 47 O ILE A 5 5.611 -11.595 -7.987 1.00 62.35 O ATOM 48 CB ILE A 5 6.119 -9.698 -10.527 1.00 55.12 C ATOM 49 CG1 ILE A 5 5.698 -10.593 -11.695 1.00 45.42 C ATOM 50 CG2 ILE A 5 7.475 -10.125 -9.987 1.00 32.34 C ATOM 51 CD1 ILE A 5 6.623 -10.502 -12.889 1.00 24.03 C ATOM 0 H ILE A 5 6.391 -8.624 -8.241 1.00 43.02 H new ATOM 0 HA ILE A 5 4.103 -9.405 -9.815 1.00 43.10 H new ATOM 0 HB ILE A 5 6.202 -8.673 -10.890 1.00 55.12 H new ATOM 0 HG12 ILE A 5 5.659 -11.627 -11.354 1.00 45.42 H new ATOM 0 HG13 ILE A 5 4.689 -10.321 -12.005 1.00 45.42 H new ATOM 0 HG21 ILE A 5 8.213 -10.088 -10.788 1.00 32.34 H new ATOM 0 HG22 ILE A 5 7.776 -9.451 -9.185 1.00 32.34 H new ATOM 0 HG23 ILE A 5 7.409 -11.142 -9.601 1.00 32.34 H new ATOM 0 HD11 ILE A 5 6.264 -11.162 -13.679 1.00 24.03 H new ATOM 0 HD12 ILE A 5 6.644 -9.476 -13.256 1.00 24.03 H new ATOM 0 HD13 ILE A 5 7.628 -10.802 -12.594 1.00 24.03 H new ATOM 63 N PHE A 6 4.017 -11.928 -9.540 1.00 43.02 N ATOM 64 CA PHE A 6 3.786 -13.318 -9.163 1.00 41.42 C ATOM 65 C PHE A 6 3.392 -13.424 -7.693 1.00 3.11 C ATOM 66 O PHE A 6 3.857 -14.310 -6.976 1.00 30.50 O ATOM 67 CB PHE A 6 5.038 -14.155 -9.429 1.00 65.53 C ATOM 68 CG PHE A 6 5.400 -14.248 -10.884 1.00 50.32 C ATOM 69 CD1 PHE A 6 4.435 -14.540 -11.834 1.00 71.13 C ATOM 70 CD2 PHE A 6 6.705 -14.043 -11.302 1.00 2.34 C ATOM 71 CE1 PHE A 6 4.764 -14.625 -13.174 1.00 61.41 C ATOM 72 CE2 PHE A 6 7.040 -14.126 -12.640 1.00 22.21 C ATOM 73 CZ PHE A 6 6.069 -14.419 -13.577 1.00 72.21 C ATOM 0 H PHE A 6 3.435 -11.598 -10.310 1.00 43.02 H new ATOM 0 HA PHE A 6 2.966 -13.702 -9.769 1.00 41.42 H new ATOM 0 HB2 PHE A 6 5.876 -13.724 -8.881 1.00 65.53 H new ATOM 0 HB3 PHE A 6 4.883 -15.160 -9.036 1.00 65.53 H new ATOM 0 HD1 PHE A 6 3.413 -14.703 -11.524 1.00 71.13 H new ATOM 0 HD2 PHE A 6 7.469 -13.816 -10.574 1.00 2.34 H new ATOM 0 HE1 PHE A 6 4.002 -14.852 -13.905 1.00 61.41 H new ATOM 0 HE2 PHE A 6 8.061 -13.962 -12.953 1.00 22.21 H new ATOM 0 HZ PHE A 6 6.329 -14.487 -14.623 1.00 72.21 H new ATOM 83 N LYS A 7 2.533 -12.513 -7.250 1.00 14.14 N ATOM 84 CA LYS A 7 2.074 -12.502 -5.866 1.00 21.55 C ATOM 85 C LYS A 7 0.568 -12.734 -5.789 1.00 64.24 C ATOM 86 O LYS A 7 -0.209 -12.045 -6.449 1.00 71.42 O ATOM 87 CB LYS A 7 2.430 -11.172 -5.199 1.00 5.13 C ATOM 88 CG LYS A 7 3.903 -11.042 -4.850 1.00 10.33 C ATOM 89 CD LYS A 7 4.289 -11.964 -3.705 1.00 75.03 C ATOM 90 CE LYS A 7 5.595 -11.532 -3.057 1.00 61.14 C ATOM 91 NZ LYS A 7 6.777 -11.940 -3.867 1.00 11.14 N ATOM 0 H LYS A 7 2.140 -11.772 -7.830 1.00 14.14 H new ATOM 0 HA LYS A 7 2.576 -13.313 -5.338 1.00 21.55 H new ATOM 0 HB2 LYS A 7 2.149 -10.355 -5.864 1.00 5.13 H new ATOM 0 HB3 LYS A 7 1.839 -11.061 -4.290 1.00 5.13 H new ATOM 0 HG2 LYS A 7 4.507 -11.276 -5.726 1.00 10.33 H new ATOM 0 HG3 LYS A 7 4.123 -10.010 -4.577 1.00 10.33 H new ATOM 0 HD2 LYS A 7 3.495 -11.970 -2.958 1.00 75.03 H new ATOM 0 HD3 LYS A 7 4.386 -12.985 -4.075 1.00 75.03 H new ATOM 0 HE2 LYS A 7 5.597 -10.449 -2.931 1.00 61.14 H new ATOM 0 HE3 LYS A 7 5.669 -11.969 -2.061 1.00 61.14 H new ATOM 0 HZ1 LYS A 7 7.648 -11.627 -3.392 1.00 11.14 H new ATOM 0 HZ2 LYS A 7 6.789 -12.975 -3.966 1.00 11.14 H new ATOM 0 HZ3 LYS A 7 6.720 -11.503 -4.809 1.00 11.14 H new ATOM 105 N ALA A 8 0.164 -13.707 -4.979 1.00 62.13 N ATOM 106 CA ALA A 8 -1.248 -14.027 -4.815 1.00 14.44 C ATOM 107 C ALA A 8 -2.060 -12.777 -4.490 1.00 43.22 C ATOM 108 O ALA A 8 -1.569 -11.859 -3.833 1.00 3.33 O ATOM 109 CB ALA A 8 -1.429 -15.073 -3.725 1.00 73.10 C ATOM 0 H ALA A 8 0.795 -14.287 -4.426 1.00 62.13 H new ATOM 0 HA ALA A 8 -1.615 -14.433 -5.758 1.00 14.44 H new ATOM 0 HB1 ALA A 8 -2.489 -15.302 -3.613 1.00 73.10 H new ATOM 0 HB2 ALA A 8 -0.888 -15.979 -3.997 1.00 73.10 H new ATOM 0 HB3 ALA A 8 -1.040 -14.688 -2.783 1.00 73.10 H new ATOM 115 N CYS A 9 -3.304 -12.747 -4.956 1.00 22.31 N ATOM 116 CA CYS A 9 -4.184 -11.610 -4.717 1.00 4.33 C ATOM 117 C CYS A 9 -5.576 -11.870 -5.285 1.00 1.12 C ATOM 118 O CYS A 9 -5.850 -12.946 -5.813 1.00 75.41 O ATOM 119 CB CYS A 9 -3.595 -10.343 -5.341 1.00 1.13 C ATOM 120 SG CYS A 9 -3.007 -10.560 -7.051 1.00 73.42 S ATOM 0 H CYS A 9 -3.726 -13.498 -5.502 1.00 22.31 H new ATOM 0 HA CYS A 9 -4.271 -11.470 -3.640 1.00 4.33 H new ATOM 0 HB2 CYS A 9 -4.351 -9.558 -5.325 1.00 1.13 H new ATOM 0 HB3 CYS A 9 -2.765 -9.999 -4.724 1.00 1.13 H new ATOM 125 N ASN A 10 -6.450 -10.875 -5.172 1.00 34.53 N ATOM 126 CA ASN A 10 -7.814 -10.996 -5.674 1.00 34.45 C ATOM 127 C ASN A 10 -8.088 -9.960 -6.759 1.00 75.11 C ATOM 128 O ASN A 10 -7.679 -8.803 -6.665 1.00 42.21 O ATOM 129 CB ASN A 10 -8.817 -10.831 -4.530 1.00 13.11 C ATOM 130 CG ASN A 10 -8.757 -9.451 -3.903 1.00 70.32 C ATOM 131 OD1 ASN A 10 -7.759 -8.742 -4.031 1.00 24.42 O ATOM 132 ND2 ASN A 10 -9.829 -9.064 -3.221 1.00 63.22 N ATOM 0 H ASN A 10 -6.238 -9.977 -4.738 1.00 34.53 H new ATOM 0 HA ASN A 10 -7.928 -11.989 -6.108 1.00 34.45 H new ATOM 0 HB2 ASN A 10 -9.824 -11.014 -4.904 1.00 13.11 H new ATOM 0 HB3 ASN A 10 -8.620 -11.583 -3.766 1.00 13.11 H new ATOM 0 HD21 ASN A 10 -9.847 -8.146 -2.777 1.00 63.22 H new ATOM 0 HD22 ASN A 10 -10.634 -9.685 -3.141 1.00 63.22 H new ATOM 139 N PRO A 11 -8.799 -10.383 -7.815 1.00 61.22 N ATOM 140 CA PRO A 11 -9.145 -9.507 -8.939 1.00 20.53 C ATOM 141 C PRO A 11 -10.168 -8.445 -8.552 1.00 34.41 C ATOM 142 O PRO A 11 -10.182 -7.350 -9.113 1.00 14.21 O ATOM 143 CB PRO A 11 -9.738 -10.471 -9.970 1.00 2.11 C ATOM 144 CG PRO A 11 -10.250 -11.617 -9.167 1.00 52.42 C ATOM 145 CD PRO A 11 -9.319 -11.749 -7.994 1.00 34.13 C ATOM 0 HA PRO A 11 -8.282 -8.950 -9.303 1.00 20.53 H new ATOM 0 HB2 PRO A 11 -10.538 -9.998 -10.540 1.00 2.11 H new ATOM 0 HB3 PRO A 11 -8.985 -10.796 -10.688 1.00 2.11 H new ATOM 0 HG2 PRO A 11 -11.272 -11.435 -8.835 1.00 52.42 H new ATOM 0 HG3 PRO A 11 -10.265 -12.532 -9.759 1.00 52.42 H new ATOM 0 HD2 PRO A 11 -9.841 -12.100 -7.104 1.00 34.13 H new ATOM 0 HD3 PRO A 11 -8.518 -12.461 -8.195 1.00 34.13 H new ATOM 153 N SER A 12 -11.024 -8.777 -7.590 1.00 4.33 N ATOM 154 CA SER A 12 -12.053 -7.852 -7.130 1.00 51.12 C ATOM 155 C SER A 12 -11.427 -6.610 -6.502 1.00 70.51 C ATOM 156 O SER A 12 -11.994 -5.520 -6.558 1.00 60.22 O ATOM 157 CB SER A 12 -12.973 -8.540 -6.120 1.00 25.24 C ATOM 158 OG SER A 12 -13.795 -9.505 -6.753 1.00 25.42 O ATOM 0 H SER A 12 -11.025 -9.679 -7.115 1.00 4.33 H new ATOM 0 HA SER A 12 -12.641 -7.543 -7.994 1.00 51.12 H new ATOM 0 HB2 SER A 12 -12.374 -9.020 -5.346 1.00 25.24 H new ATOM 0 HB3 SER A 12 -13.596 -7.795 -5.625 1.00 25.24 H new ATOM 0 HG SER A 12 -14.372 -9.931 -6.086 1.00 25.42 H new ATOM 164 N ASN A 13 -10.253 -6.786 -5.904 1.00 12.32 N ATOM 165 CA ASN A 13 -9.549 -5.680 -5.264 1.00 21.51 C ATOM 166 C ASN A 13 -8.081 -5.658 -5.679 1.00 0.21 C ATOM 167 O ASN A 13 -7.192 -5.483 -4.845 1.00 52.11 O ATOM 168 CB ASN A 13 -9.659 -5.791 -3.742 1.00 24.51 C ATOM 169 CG ASN A 13 -9.575 -4.441 -3.056 1.00 63.42 C ATOM 170 OD1 ASN A 13 -9.296 -3.426 -3.693 1.00 43.51 O ATOM 171 ND2 ASN A 13 -9.816 -4.425 -1.750 1.00 73.25 N ATOM 0 H ASN A 13 -9.770 -7.682 -5.849 1.00 12.32 H new ATOM 0 HA ASN A 13 -10.014 -4.749 -5.588 1.00 21.51 H new ATOM 0 HB2 ASN A 13 -10.604 -6.269 -3.483 1.00 24.51 H new ATOM 0 HB3 ASN A 13 -8.863 -6.435 -3.369 1.00 24.51 H new ATOM 0 HD21 ASN A 13 -9.773 -3.546 -1.234 1.00 73.25 H new ATOM 0 HD22 ASN A 13 -10.044 -5.292 -1.263 1.00 73.25 H new ATOM 178 N ASP A 14 -7.835 -5.835 -6.972 1.00 62.12 N ATOM 179 CA ASP A 14 -6.475 -5.833 -7.499 1.00 21.41 C ATOM 180 C ASP A 14 -5.709 -4.603 -7.023 1.00 55.42 C ATOM 181 O ASP A 14 -6.200 -3.479 -7.123 1.00 52.53 O ATOM 182 CB ASP A 14 -6.497 -5.876 -9.028 1.00 33.14 C ATOM 183 CG ASP A 14 -5.180 -5.441 -9.638 1.00 42.43 C ATOM 184 OD1 ASP A 14 -4.122 -5.761 -9.057 1.00 72.42 O ATOM 185 OD2 ASP A 14 -5.206 -4.778 -10.697 1.00 33.21 O ATOM 0 H ASP A 14 -8.559 -5.982 -7.675 1.00 62.12 H new ATOM 0 HA ASP A 14 -5.966 -6.722 -7.126 1.00 21.41 H new ATOM 0 HB2 ASP A 14 -6.729 -6.889 -9.357 1.00 33.14 H new ATOM 0 HB3 ASP A 14 -7.295 -5.231 -9.395 1.00 33.14 H new ATOM 190 N GLN A 15 -4.506 -4.824 -6.505 1.00 22.31 N ATOM 191 CA GLN A 15 -3.674 -3.733 -6.012 1.00 50.11 C ATOM 192 C GLN A 15 -2.202 -3.991 -6.315 1.00 3.00 C ATOM 193 O GLN A 15 -1.323 -3.632 -5.530 1.00 53.23 O ATOM 194 CB GLN A 15 -3.873 -3.552 -4.506 1.00 50.33 C ATOM 195 CG GLN A 15 -5.139 -2.791 -4.147 1.00 52.01 C ATOM 196 CD GLN A 15 -5.524 -2.953 -2.690 1.00 4.23 C ATOM 197 OE1 GLN A 15 -5.744 -4.067 -2.214 1.00 2.13 O ATOM 198 NE2 GLN A 15 -5.606 -1.839 -1.972 1.00 14.32 N ATOM 0 H GLN A 15 -4.085 -5.749 -6.416 1.00 22.31 H new ATOM 0 HA GLN A 15 -3.976 -2.819 -6.524 1.00 50.11 H new ATOM 0 HB2 GLN A 15 -3.902 -4.533 -4.031 1.00 50.33 H new ATOM 0 HB3 GLN A 15 -3.013 -3.024 -4.095 1.00 50.33 H new ATOM 0 HG2 GLN A 15 -4.996 -1.733 -4.366 1.00 52.01 H new ATOM 0 HG3 GLN A 15 -5.958 -3.139 -4.776 1.00 52.01 H new ATOM 0 HE21 GLN A 15 -5.415 -0.936 -2.407 1.00 14.32 H new ATOM 0 HE22 GLN A 15 -5.860 -1.886 -0.985 1.00 14.32 H new ATOM 207 N CYS A 16 -1.939 -4.616 -7.458 1.00 24.14 N ATOM 208 CA CYS A 16 -0.573 -4.924 -7.865 1.00 0.42 C ATOM 209 C CYS A 16 0.214 -3.645 -8.138 1.00 21.20 C ATOM 210 O CYS A 16 -0.338 -2.545 -8.110 1.00 10.11 O ATOM 211 CB CYS A 16 -0.578 -5.809 -9.112 1.00 64.24 C ATOM 212 SG CYS A 16 -1.485 -7.376 -8.909 1.00 3.22 S ATOM 0 H CYS A 16 -2.654 -4.919 -8.119 1.00 24.14 H new ATOM 0 HA CYS A 16 -0.089 -5.461 -7.049 1.00 0.42 H new ATOM 0 HB2 CYS A 16 -1.018 -5.251 -9.938 1.00 64.24 H new ATOM 0 HB3 CYS A 16 0.452 -6.031 -9.391 1.00 64.24 H new ATOM 217 N CYS A 17 1.507 -3.798 -8.403 1.00 23.34 N ATOM 218 CA CYS A 17 2.372 -2.658 -8.681 1.00 13.11 C ATOM 219 C CYS A 17 2.219 -2.200 -10.129 1.00 22.33 C ATOM 220 O CYS A 17 2.966 -2.629 -11.009 1.00 54.32 O ATOM 221 CB CYS A 17 3.832 -3.017 -8.399 1.00 71.33 C ATOM 222 SG CYS A 17 4.196 -3.326 -6.641 1.00 72.42 S ATOM 0 H CYS A 17 1.979 -4.702 -8.431 1.00 23.34 H new ATOM 0 HA CYS A 17 2.074 -1.839 -8.026 1.00 13.11 H new ATOM 0 HB2 CYS A 17 4.094 -3.905 -8.975 1.00 71.33 H new ATOM 0 HB3 CYS A 17 4.469 -2.207 -8.754 1.00 71.33 H new ATOM 227 N LYS A 18 1.247 -1.327 -10.368 1.00 10.21 N ATOM 228 CA LYS A 18 0.996 -0.809 -11.707 1.00 52.44 C ATOM 229 C LYS A 18 2.282 -0.284 -12.338 1.00 11.12 C ATOM 230 O LYS A 18 2.464 -0.359 -13.553 1.00 25.22 O ATOM 231 CB LYS A 18 -0.052 0.306 -11.657 1.00 63.03 C ATOM 232 CG LYS A 18 -1.465 -0.198 -11.422 1.00 51.12 C ATOM 233 CD LYS A 18 -2.091 -0.720 -12.704 1.00 74.42 C ATOM 234 CE LYS A 18 -2.467 0.415 -13.644 1.00 34.01 C ATOM 235 NZ LYS A 18 -3.362 -0.046 -14.741 1.00 60.53 N ATOM 0 H LYS A 18 0.620 -0.963 -9.651 1.00 10.21 H new ATOM 0 HA LYS A 18 0.619 -1.627 -12.321 1.00 52.44 H new ATOM 0 HB2 LYS A 18 0.212 1.006 -10.864 1.00 63.03 H new ATOM 0 HB3 LYS A 18 -0.024 0.861 -12.594 1.00 63.03 H new ATOM 0 HG2 LYS A 18 -1.450 -0.991 -10.674 1.00 51.12 H new ATOM 0 HG3 LYS A 18 -2.078 0.608 -11.019 1.00 51.12 H new ATOM 0 HD2 LYS A 18 -1.393 -1.391 -13.204 1.00 74.42 H new ATOM 0 HD3 LYS A 18 -2.979 -1.305 -12.464 1.00 74.42 H new ATOM 0 HE2 LYS A 18 -2.962 1.205 -13.079 1.00 34.01 H new ATOM 0 HE3 LYS A 18 -1.562 0.847 -14.071 1.00 34.01 H new ATOM 0 HZ1 LYS A 18 -3.595 0.757 -15.359 1.00 60.53 H new ATOM 0 HZ2 LYS A 18 -2.880 -0.782 -15.296 1.00 60.53 H new ATOM 0 HZ3 LYS A 18 -4.237 -0.435 -14.335 1.00 60.53 H new ATOM 249 N SER A 19 3.171 0.246 -11.504 1.00 11.31 N ATOM 250 CA SER A 19 4.439 0.785 -11.980 1.00 43.44 C ATOM 251 C SER A 19 5.196 -0.253 -12.804 1.00 12.43 C ATOM 252 O SER A 19 5.869 0.083 -13.778 1.00 25.41 O ATOM 253 CB SER A 19 5.299 1.242 -10.800 1.00 40.23 C ATOM 254 OG SER A 19 6.410 2.003 -11.243 1.00 31.32 O ATOM 0 H SER A 19 3.036 0.314 -10.495 1.00 11.31 H new ATOM 0 HA SER A 19 4.224 1.643 -12.617 1.00 43.44 H new ATOM 0 HB2 SER A 19 4.696 1.838 -10.116 1.00 40.23 H new ATOM 0 HB3 SER A 19 5.648 0.373 -10.243 1.00 40.23 H new ATOM 0 HG SER A 19 6.943 2.284 -10.470 1.00 31.32 H new ATOM 260 N SER A 20 5.079 -1.515 -12.404 1.00 50.04 N ATOM 261 CA SER A 20 5.754 -2.603 -13.102 1.00 4.01 C ATOM 262 C SER A 20 4.798 -3.315 -14.053 1.00 74.13 C ATOM 263 O SER A 20 5.015 -4.469 -14.423 1.00 62.04 O ATOM 264 CB SER A 20 6.330 -3.602 -12.096 1.00 74.34 C ATOM 265 OG SER A 20 7.746 -3.571 -12.100 1.00 3.24 O ATOM 0 H SER A 20 4.524 -1.809 -11.601 1.00 50.04 H new ATOM 0 HA SER A 20 6.569 -2.176 -13.687 1.00 4.01 H new ATOM 0 HB2 SER A 20 5.961 -3.370 -11.097 1.00 74.34 H new ATOM 0 HB3 SER A 20 5.985 -4.607 -12.338 1.00 74.34 H new ATOM 0 HG SER A 20 8.089 -4.217 -11.448 1.00 3.24 H new ATOM 271 N LYS A 21 3.736 -2.619 -14.446 1.00 3.42 N ATOM 272 CA LYS A 21 2.745 -3.181 -15.355 1.00 71.11 C ATOM 273 C LYS A 21 2.284 -4.554 -14.876 1.00 24.10 C ATOM 274 O LYS A 21 2.440 -5.553 -15.580 1.00 10.12 O ATOM 275 CB LYS A 21 3.322 -3.290 -16.768 1.00 42.52 C ATOM 276 CG LYS A 21 2.283 -3.124 -17.864 1.00 24.31 C ATOM 277 CD LYS A 21 1.479 -4.397 -18.066 1.00 61.54 C ATOM 278 CE LYS A 21 0.247 -4.426 -17.176 1.00 14.24 C ATOM 279 NZ LYS A 21 -0.986 -4.050 -17.922 1.00 1.40 N ATOM 0 H LYS A 21 3.540 -1.663 -14.148 1.00 3.42 H new ATOM 0 HA LYS A 21 1.884 -2.513 -15.371 1.00 71.11 H new ATOM 0 HB2 LYS A 21 4.096 -2.533 -16.895 1.00 42.52 H new ATOM 0 HB3 LYS A 21 3.805 -4.261 -16.880 1.00 42.52 H new ATOM 0 HG2 LYS A 21 1.611 -2.305 -17.609 1.00 24.31 H new ATOM 0 HG3 LYS A 21 2.777 -2.852 -18.797 1.00 24.31 H new ATOM 0 HD2 LYS A 21 1.176 -4.475 -19.110 1.00 61.54 H new ATOM 0 HD3 LYS A 21 2.106 -5.262 -17.850 1.00 61.54 H new ATOM 0 HE2 LYS A 21 0.127 -5.424 -16.755 1.00 14.24 H new ATOM 0 HE3 LYS A 21 0.388 -3.742 -16.339 1.00 14.24 H new ATOM 0 HZ1 LYS A 21 -1.804 -4.082 -17.280 1.00 1.40 H new ATOM 0 HZ2 LYS A 21 -0.882 -3.088 -18.302 1.00 1.40 H new ATOM 0 HZ3 LYS A 21 -1.135 -4.718 -18.705 1.00 1.40 H new ATOM 293 N LEU A 22 1.716 -4.597 -13.676 1.00 40.11 N ATOM 294 CA LEU A 22 1.231 -5.848 -13.103 1.00 51.24 C ATOM 295 C LEU A 22 -0.253 -5.752 -12.765 1.00 33.23 C ATOM 296 O LEU A 22 -0.731 -4.714 -12.306 1.00 25.43 O ATOM 297 CB LEU A 22 2.030 -6.201 -11.848 1.00 5.20 C ATOM 298 CG LEU A 22 3.548 -6.283 -12.020 1.00 13.05 C ATOM 299 CD1 LEU A 22 4.254 -5.750 -10.783 1.00 23.22 C ATOM 300 CD2 LEU A 22 3.975 -7.715 -12.305 1.00 23.20 C ATOM 0 H LEU A 22 1.580 -3.780 -13.081 1.00 40.11 H new ATOM 0 HA LEU A 22 1.366 -6.635 -13.845 1.00 51.24 H new ATOM 0 HB2 LEU A 22 1.811 -5.458 -11.081 1.00 5.20 H new ATOM 0 HB3 LEU A 22 1.674 -7.161 -11.473 1.00 5.20 H new ATOM 0 HG LEU A 22 3.833 -5.664 -12.871 1.00 13.05 H new ATOM 0 HD11 LEU A 22 5.333 -5.816 -10.923 1.00 23.22 H new ATOM 0 HD12 LEU A 22 3.972 -4.709 -10.623 1.00 23.22 H new ATOM 0 HD13 LEU A 22 3.964 -6.342 -9.915 1.00 23.22 H new ATOM 0 HD21 LEU A 22 5.058 -7.755 -12.425 1.00 23.20 H new ATOM 0 HD22 LEU A 22 3.678 -8.355 -11.475 1.00 23.20 H new ATOM 0 HD23 LEU A 22 3.496 -8.062 -13.220 1.00 23.20 H new ATOM 312 N VAL A 23 -0.978 -6.843 -12.992 1.00 54.23 N ATOM 313 CA VAL A 23 -2.408 -6.883 -12.708 1.00 61.43 C ATOM 314 C VAL A 23 -2.837 -8.272 -12.247 1.00 54.42 C ATOM 315 O VAL A 23 -2.428 -9.282 -12.819 1.00 72.34 O ATOM 316 CB VAL A 23 -3.237 -6.486 -13.944 1.00 12.42 C ATOM 317 CG1 VAL A 23 -4.725 -6.570 -13.638 1.00 61.25 C ATOM 318 CG2 VAL A 23 -2.859 -5.088 -14.411 1.00 71.12 C ATOM 0 H VAL A 23 -0.599 -7.711 -13.372 1.00 54.23 H new ATOM 0 HA VAL A 23 -2.593 -6.164 -11.910 1.00 61.43 H new ATOM 0 HB VAL A 23 -3.016 -7.186 -14.749 1.00 12.42 H new ATOM 0 HG11 VAL A 23 -5.295 -6.286 -14.523 1.00 61.25 H new ATOM 0 HG12 VAL A 23 -4.981 -7.591 -13.354 1.00 61.25 H new ATOM 0 HG13 VAL A 23 -4.967 -5.894 -12.818 1.00 61.25 H new ATOM 0 HG21 VAL A 23 -3.454 -4.823 -15.285 1.00 71.12 H new ATOM 0 HG22 VAL A 23 -3.051 -4.373 -13.611 1.00 71.12 H new ATOM 0 HG23 VAL A 23 -1.801 -5.065 -14.672 1.00 71.12 H new ATOM 328 N CYS A 24 -3.665 -8.314 -11.209 1.00 34.22 N ATOM 329 CA CYS A 24 -4.152 -9.578 -10.669 1.00 62.22 C ATOM 330 C CYS A 24 -5.189 -10.203 -11.598 1.00 65.23 C ATOM 331 O CYS A 24 -6.270 -9.651 -11.799 1.00 73.20 O ATOM 332 CB CYS A 24 -4.758 -9.365 -9.281 1.00 1.42 C ATOM 333 SG CYS A 24 -4.639 -10.816 -8.186 1.00 51.03 S ATOM 0 H CYS A 24 -4.013 -7.487 -10.724 1.00 34.22 H new ATOM 0 HA CYS A 24 -3.305 -10.259 -10.587 1.00 62.22 H new ATOM 0 HB2 CYS A 24 -4.259 -8.522 -8.804 1.00 1.42 H new ATOM 0 HB3 CYS A 24 -5.808 -9.093 -9.393 1.00 1.42 H new ATOM 338 N SER A 25 -4.850 -11.358 -12.162 1.00 61.40 N ATOM 339 CA SER A 25 -5.749 -12.057 -13.072 1.00 72.35 C ATOM 340 C SER A 25 -6.842 -12.791 -12.300 1.00 43.24 C ATOM 341 O SER A 25 -6.633 -13.222 -11.166 1.00 64.24 O ATOM 342 CB SER A 25 -4.966 -13.048 -13.936 1.00 31.21 C ATOM 343 OG SER A 25 -5.551 -13.178 -15.220 1.00 63.52 O ATOM 0 H SER A 25 -3.959 -11.829 -12.005 1.00 61.40 H new ATOM 0 HA SER A 25 -6.220 -11.316 -13.718 1.00 72.35 H new ATOM 0 HB2 SER A 25 -3.934 -12.712 -14.035 1.00 31.21 H new ATOM 0 HB3 SER A 25 -4.939 -14.021 -13.445 1.00 31.21 H new ATOM 0 HG SER A 25 -5.031 -13.815 -15.753 1.00 63.52 H new ATOM 349 N ARG A 26 -8.007 -12.928 -12.923 1.00 75.15 N ATOM 350 CA ARG A 26 -9.134 -13.608 -12.296 1.00 10.14 C ATOM 351 C ARG A 26 -8.954 -15.122 -12.350 1.00 71.20 C ATOM 352 O ARG A 26 -9.462 -15.850 -11.497 1.00 14.01 O ATOM 353 CB ARG A 26 -10.443 -13.214 -12.983 1.00 45.02 C ATOM 354 CG ARG A 26 -10.747 -11.727 -12.907 1.00 0.22 C ATOM 355 CD ARG A 26 -11.693 -11.294 -14.016 1.00 63.12 C ATOM 356 NE ARG A 26 -12.211 -9.946 -13.799 1.00 31.12 N ATOM 357 CZ ARG A 26 -13.304 -9.475 -14.388 1.00 75.32 C ATOM 358 NH1 ARG A 26 -13.991 -10.240 -15.226 1.00 53.52 N ATOM 359 NH2 ARG A 26 -13.713 -8.238 -14.139 1.00 51.44 N ATOM 0 H ARG A 26 -8.196 -12.577 -13.862 1.00 75.15 H new ATOM 0 HA ARG A 26 -9.174 -13.301 -11.251 1.00 10.14 H new ATOM 0 HB2 ARG A 26 -10.399 -13.514 -14.030 1.00 45.02 H new ATOM 0 HB3 ARG A 26 -11.264 -13.768 -12.527 1.00 45.02 H new ATOM 0 HG2 ARG A 26 -11.189 -11.494 -11.938 1.00 0.22 H new ATOM 0 HG3 ARG A 26 -9.818 -11.161 -12.978 1.00 0.22 H new ATOM 0 HD2 ARG A 26 -11.172 -11.332 -14.972 1.00 63.12 H new ATOM 0 HD3 ARG A 26 -12.524 -11.996 -14.078 1.00 63.12 H new ATOM 0 HE ARG A 26 -11.705 -9.333 -13.160 1.00 31.12 H new ATOM 0 HH11 ARG A 26 -13.680 -11.192 -15.419 1.00 53.52 H new ATOM 0 HH12 ARG A 26 -14.830 -9.876 -15.677 1.00 53.52 H new ATOM 0 HH21 ARG A 26 -13.188 -7.647 -13.494 1.00 51.44 H new ATOM 0 HH22 ARG A 26 -14.553 -7.878 -14.592 1.00 51.44 H new ATOM 373 N LYS A 27 -8.228 -15.591 -13.359 1.00 41.53 N ATOM 374 CA LYS A 27 -7.979 -17.018 -13.526 1.00 54.42 C ATOM 375 C LYS A 27 -6.708 -17.437 -12.796 1.00 22.51 C ATOM 376 O LYS A 27 -6.653 -18.507 -12.187 1.00 42.40 O ATOM 377 CB LYS A 27 -7.866 -17.366 -15.012 1.00 64.00 C ATOM 378 CG LYS A 27 -8.171 -18.822 -15.320 1.00 43.45 C ATOM 379 CD LYS A 27 -9.662 -19.106 -15.249 1.00 25.33 C ATOM 380 CE LYS A 27 -10.375 -18.665 -16.517 1.00 40.14 C ATOM 381 NZ LYS A 27 -10.295 -19.698 -17.587 1.00 30.23 N ATOM 0 H LYS A 27 -7.801 -15.003 -14.075 1.00 41.53 H new ATOM 0 HA LYS A 27 -8.820 -17.562 -13.095 1.00 54.42 H new ATOM 0 HB2 LYS A 27 -8.549 -16.733 -15.578 1.00 64.00 H new ATOM 0 HB3 LYS A 27 -6.858 -17.134 -15.355 1.00 64.00 H new ATOM 0 HG2 LYS A 27 -7.799 -19.070 -16.314 1.00 43.45 H new ATOM 0 HG3 LYS A 27 -7.644 -19.463 -14.613 1.00 43.45 H new ATOM 0 HD2 LYS A 27 -9.823 -20.173 -15.092 1.00 25.33 H new ATOM 0 HD3 LYS A 27 -10.091 -18.589 -14.391 1.00 25.33 H new ATOM 0 HE2 LYS A 27 -11.421 -18.456 -16.292 1.00 40.14 H new ATOM 0 HE3 LYS A 27 -9.935 -17.735 -16.876 1.00 40.14 H new ATOM 0 HZ1 LYS A 27 -10.793 -19.359 -18.435 1.00 30.23 H new ATOM 0 HZ2 LYS A 27 -9.298 -19.879 -17.821 1.00 30.23 H new ATOM 0 HZ3 LYS A 27 -10.738 -20.578 -17.254 1.00 30.23 H new ATOM 395 N THR A 28 -5.687 -16.589 -12.859 1.00 44.41 N ATOM 396 CA THR A 28 -4.416 -16.871 -12.204 1.00 21.52 C ATOM 397 C THR A 28 -4.448 -16.453 -10.738 1.00 42.44 C ATOM 398 O THR A 28 -3.788 -17.060 -9.895 1.00 32.20 O ATOM 399 CB THR A 28 -3.249 -16.152 -12.906 1.00 71.03 C ATOM 400 OG1 THR A 28 -3.108 -14.825 -12.388 1.00 14.23 O ATOM 401 CG2 THR A 28 -3.476 -16.093 -14.409 1.00 60.24 C ATOM 0 H THR A 28 -5.716 -15.700 -13.358 1.00 44.41 H new ATOM 0 HA THR A 28 -4.260 -17.948 -12.269 1.00 21.52 H new ATOM 0 HB THR A 28 -2.336 -16.715 -12.714 1.00 71.03 H new ATOM 0 HG1 THR A 28 -2.309 -14.778 -11.822 1.00 14.23 H new ATOM 0 HG21 THR A 28 -2.639 -15.581 -14.884 1.00 60.24 H new ATOM 0 HG22 THR A 28 -3.554 -17.105 -14.805 1.00 60.24 H new ATOM 0 HG23 THR A 28 -4.398 -15.550 -14.617 1.00 60.24 H new ATOM 409 N ARG A 29 -5.219 -15.412 -10.442 1.00 1.30 N ATOM 410 CA ARG A 29 -5.336 -14.912 -9.078 1.00 10.45 C ATOM 411 C ARG A 29 -3.985 -14.430 -8.557 1.00 41.23 C ATOM 412 O ARG A 29 -3.700 -14.522 -7.363 1.00 50.22 O ATOM 413 CB ARG A 29 -5.889 -16.002 -8.158 1.00 15.41 C ATOM 414 CG ARG A 29 -7.380 -16.246 -8.331 1.00 64.03 C ATOM 415 CD ARG A 29 -7.882 -17.321 -7.380 1.00 71.25 C ATOM 416 NE ARG A 29 -7.524 -18.663 -7.833 1.00 1.22 N ATOM 417 CZ ARG A 29 -7.498 -19.725 -7.035 1.00 42.33 C ATOM 418 NH1 ARG A 29 -7.808 -19.602 -5.752 1.00 4.10 N ATOM 419 NH2 ARG A 29 -7.162 -20.913 -7.521 1.00 43.22 N ATOM 0 H ARG A 29 -5.772 -14.899 -11.128 1.00 1.30 H new ATOM 0 HA ARG A 29 -6.025 -14.068 -9.086 1.00 10.45 H new ATOM 0 HB2 ARG A 29 -5.353 -16.932 -8.347 1.00 15.41 H new ATOM 0 HB3 ARG A 29 -5.692 -15.726 -7.122 1.00 15.41 H new ATOM 0 HG2 ARG A 29 -7.925 -15.319 -8.154 1.00 64.03 H new ATOM 0 HG3 ARG A 29 -7.584 -16.544 -9.359 1.00 64.03 H new ATOM 0 HD2 ARG A 29 -7.465 -17.150 -6.387 1.00 71.25 H new ATOM 0 HD3 ARG A 29 -8.966 -17.246 -7.288 1.00 71.25 H new ATOM 0 HE ARG A 29 -7.281 -18.792 -8.815 1.00 1.22 H new ATOM 0 HH11 ARG A 29 -8.067 -18.690 -5.375 1.00 4.10 H new ATOM 0 HH12 ARG A 29 -7.787 -20.419 -5.142 1.00 4.10 H new ATOM 0 HH21 ARG A 29 -6.923 -21.011 -8.508 1.00 43.22 H new ATOM 0 HH22 ARG A 29 -7.142 -21.728 -6.908 1.00 43.22 H new ATOM 433 N TRP A 30 -3.158 -13.917 -9.461 1.00 24.40 N ATOM 434 CA TRP A 30 -1.836 -13.422 -9.093 1.00 51.21 C ATOM 435 C TRP A 30 -1.362 -12.356 -10.075 1.00 23.02 C ATOM 436 O TRP A 30 -1.728 -12.374 -11.250 1.00 44.34 O ATOM 437 CB TRP A 30 -0.831 -14.574 -9.047 1.00 73.13 C ATOM 438 CG TRP A 30 -0.353 -15.000 -10.403 1.00 12.44 C ATOM 439 CD1 TRP A 30 0.320 -14.234 -11.312 1.00 31.43 C ATOM 440 CD2 TRP A 30 -0.514 -16.290 -11.002 1.00 2.12 C ATOM 441 NE1 TRP A 30 0.587 -14.971 -12.440 1.00 64.41 N ATOM 442 CE2 TRP A 30 0.087 -16.236 -12.275 1.00 1.33 C ATOM 443 CE3 TRP A 30 -1.105 -17.486 -10.586 1.00 63.24 C ATOM 444 CZ2 TRP A 30 0.112 -17.332 -13.133 1.00 54.42 C ATOM 445 CZ3 TRP A 30 -1.080 -18.573 -11.440 1.00 2.22 C ATOM 446 CH2 TRP A 30 -0.475 -18.490 -12.701 1.00 24.12 C ATOM 0 H TRP A 30 -3.379 -13.833 -10.453 1.00 24.40 H new ATOM 0 HA TRP A 30 -1.907 -12.972 -8.103 1.00 51.21 H new ATOM 0 HB2 TRP A 30 0.027 -14.275 -8.445 1.00 73.13 H new ATOM 0 HB3 TRP A 30 -1.290 -15.427 -8.547 1.00 73.13 H new ATOM 0 HD1 TRP A 30 0.601 -13.201 -11.165 1.00 31.43 H new ATOM 0 HE1 TRP A 30 1.078 -14.631 -13.267 1.00 64.41 H new ATOM 0 HE3 TRP A 30 -1.573 -17.560 -9.615 1.00 63.24 H new ATOM 0 HZ2 TRP A 30 0.578 -17.270 -14.105 1.00 54.42 H new ATOM 0 HZ3 TRP A 30 -1.535 -19.502 -11.130 1.00 2.22 H new ATOM 0 HH2 TRP A 30 -0.472 -19.357 -13.345 1.00 24.12 H new ATOM 457 N CYS A 31 -0.545 -11.429 -9.586 1.00 12.32 N ATOM 458 CA CYS A 31 -0.021 -10.354 -10.420 1.00 24.30 C ATOM 459 C CYS A 31 0.869 -10.911 -11.528 1.00 54.12 C ATOM 460 O CYS A 31 1.949 -11.440 -11.266 1.00 71.42 O ATOM 461 CB CYS A 31 0.770 -9.359 -9.568 1.00 52.25 C ATOM 462 SG CYS A 31 -0.162 -8.685 -8.155 1.00 62.33 S ATOM 0 H CYS A 31 -0.231 -11.401 -8.616 1.00 12.32 H new ATOM 0 HA CYS A 31 -0.865 -9.839 -10.879 1.00 24.30 H new ATOM 0 HB2 CYS A 31 1.669 -9.850 -9.196 1.00 52.25 H new ATOM 0 HB3 CYS A 31 1.096 -8.534 -10.201 1.00 52.25 H new ATOM 467 N LYS A 32 0.407 -10.787 -12.768 1.00 32.11 N ATOM 468 CA LYS A 32 1.159 -11.275 -13.917 1.00 61.45 C ATOM 469 C LYS A 32 1.788 -10.119 -14.687 1.00 44.42 C ATOM 470 O LYS A 32 1.243 -9.016 -14.723 1.00 51.35 O ATOM 471 CB LYS A 32 0.247 -12.082 -14.844 1.00 61.43 C ATOM 472 CG LYS A 32 -0.694 -11.223 -15.670 1.00 73.24 C ATOM 473 CD LYS A 32 -1.927 -12.001 -16.100 1.00 63.14 C ATOM 474 CE LYS A 32 -2.443 -11.526 -17.450 1.00 12.43 C ATOM 475 NZ LYS A 32 -1.664 -12.106 -18.578 1.00 23.10 N ATOM 0 H LYS A 32 -0.485 -10.352 -13.002 1.00 32.11 H new ATOM 0 HA LYS A 32 1.957 -11.920 -13.549 1.00 61.45 H new ATOM 0 HB2 LYS A 32 0.863 -12.680 -15.515 1.00 61.43 H new ATOM 0 HB3 LYS A 32 -0.341 -12.778 -14.246 1.00 61.43 H new ATOM 0 HG2 LYS A 32 -0.997 -10.352 -15.089 1.00 73.24 H new ATOM 0 HG3 LYS A 32 -0.171 -10.853 -16.551 1.00 73.24 H new ATOM 0 HD2 LYS A 32 -1.688 -13.063 -16.154 1.00 63.14 H new ATOM 0 HD3 LYS A 32 -2.710 -11.888 -15.350 1.00 63.14 H new ATOM 0 HE2 LYS A 32 -3.493 -11.801 -17.555 1.00 12.43 H new ATOM 0 HE3 LYS A 32 -2.392 -10.438 -17.496 1.00 12.43 H new ATOM 0 HZ1 LYS A 32 -2.047 -11.758 -19.480 1.00 23.10 H new ATOM 0 HZ2 LYS A 32 -0.667 -11.823 -18.493 1.00 23.10 H new ATOM 0 HZ3 LYS A 32 -1.733 -13.143 -18.550 1.00 23.10 H new ATOM 489 N TRP A 33 2.937 -10.378 -15.301 1.00 73.35 N ATOM 490 CA TRP A 33 3.639 -9.358 -16.072 1.00 31.10 C ATOM 491 C TRP A 33 3.118 -9.303 -17.504 1.00 25.20 C ATOM 492 O TRP A 33 3.341 -10.224 -18.289 1.00 74.24 O ATOM 493 CB TRP A 33 5.143 -9.636 -16.073 1.00 40.11 C ATOM 494 CG TRP A 33 5.976 -8.393 -16.159 1.00 65.21 C ATOM 495 CD1 TRP A 33 5.580 -7.170 -16.620 1.00 35.41 C ATOM 496 CD2 TRP A 33 7.349 -8.254 -15.776 1.00 12.53 C ATOM 497 NE1 TRP A 33 6.623 -6.279 -16.546 1.00 54.10 N ATOM 498 CE2 TRP A 33 7.719 -6.918 -16.031 1.00 32.53 C ATOM 499 CE3 TRP A 33 8.300 -9.125 -15.240 1.00 24.41 C ATOM 500 CZ2 TRP A 33 8.999 -6.438 -15.769 1.00 22.21 C ATOM 501 CZ3 TRP A 33 9.571 -8.647 -14.981 1.00 32.30 C ATOM 502 CH2 TRP A 33 9.911 -7.314 -15.245 1.00 11.23 C ATOM 0 H TRP A 33 3.402 -11.285 -15.280 1.00 73.35 H new ATOM 0 HA TRP A 33 3.456 -8.392 -15.602 1.00 31.10 H new ATOM 0 HB2 TRP A 33 5.406 -10.179 -15.165 1.00 40.11 H new ATOM 0 HB3 TRP A 33 5.385 -10.286 -16.914 1.00 40.11 H new ATOM 0 HD1 TRP A 33 4.592 -6.937 -16.989 1.00 35.41 H new ATOM 0 HE1 TRP A 33 6.587 -5.300 -16.829 1.00 54.10 H new ATOM 0 HE3 TRP A 33 8.047 -10.154 -15.031 1.00 24.41 H new ATOM 0 HZ2 TRP A 33 9.263 -5.411 -15.972 1.00 22.21 H new ATOM 0 HZ3 TRP A 33 10.315 -9.313 -14.568 1.00 32.30 H new ATOM 0 HH2 TRP A 33 10.912 -6.971 -15.031 1.00 11.23 H new ATOM 513 N GLN A 34 2.426 -8.219 -17.836 1.00 50.53 N ATOM 514 CA GLN A 34 1.874 -8.045 -19.175 1.00 21.52 C ATOM 515 C GLN A 34 2.816 -7.226 -20.050 1.00 64.14 C ATOM 516 O GLN A 34 3.405 -6.245 -19.596 1.00 2.30 O ATOM 517 CB GLN A 34 0.506 -7.365 -19.101 1.00 41.12 C ATOM 518 CG GLN A 34 -0.661 -8.335 -19.189 1.00 13.42 C ATOM 519 CD GLN A 34 -1.823 -7.778 -19.988 1.00 34.33 C ATOM 520 OE1 GLN A 34 -2.855 -7.406 -19.428 1.00 30.23 O ATOM 521 NE2 GLN A 34 -1.662 -7.718 -21.304 1.00 72.24 N ATOM 0 H GLN A 34 2.234 -7.448 -17.197 1.00 50.53 H new ATOM 0 HA GLN A 34 1.757 -9.032 -19.624 1.00 21.52 H new ATOM 0 HB2 GLN A 34 0.436 -6.809 -18.166 1.00 41.12 H new ATOM 0 HB3 GLN A 34 0.426 -6.639 -19.910 1.00 41.12 H new ATOM 0 HG2 GLN A 34 -0.322 -9.264 -19.647 1.00 13.42 H new ATOM 0 HG3 GLN A 34 -1.001 -8.581 -18.183 1.00 13.42 H new ATOM 0 HE21 GLN A 34 -0.790 -8.037 -21.726 1.00 72.24 H new ATOM 0 HE22 GLN A 34 -2.410 -7.353 -21.893 1.00 72.24 H new ATOM 530 N ILE A 35 2.954 -7.636 -21.307 1.00 4.42 N ATOM 531 CA ILE A 35 3.825 -6.939 -22.246 1.00 13.43 C ATOM 532 C ILE A 35 3.287 -5.548 -22.565 1.00 41.20 C ATOM 533 O ILE A 35 2.208 -5.168 -22.110 1.00 1.10 O ATOM 534 CB ILE A 35 3.985 -7.729 -23.558 1.00 13.30 C ATOM 535 CG1 ILE A 35 4.940 -6.999 -24.505 1.00 31.12 C ATOM 536 CG2 ILE A 35 2.630 -7.936 -24.220 1.00 25.45 C ATOM 537 CD1 ILE A 35 6.354 -6.898 -23.977 1.00 12.02 C ATOM 0 H ILE A 35 2.474 -8.447 -21.698 1.00 4.42 H new ATOM 0 HA ILE A 35 4.799 -6.848 -21.766 1.00 13.43 H new ATOM 0 HB ILE A 35 4.408 -8.707 -23.327 1.00 13.30 H new ATOM 0 HG12 ILE A 35 4.955 -7.517 -25.464 1.00 31.12 H new ATOM 0 HG13 ILE A 35 4.558 -5.995 -24.691 1.00 31.12 H new ATOM 0 HG21 ILE A 35 2.759 -8.496 -25.146 1.00 25.45 H new ATOM 0 HG22 ILE A 35 1.978 -8.493 -23.547 1.00 25.45 H new ATOM 0 HG23 ILE A 35 2.181 -6.968 -24.441 1.00 25.45 H new ATOM 0 HD11 ILE A 35 6.975 -6.369 -24.700 1.00 12.02 H new ATOM 0 HD12 ILE A 35 6.352 -6.353 -23.033 1.00 12.02 H new ATOM 0 HD13 ILE A 35 6.755 -7.899 -23.818 1.00 12.02 H new