USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 281 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 Set 1.1: A 18 LYS NZ :NH3+ -156:sc= -0.0549 (180deg=0) USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= -1.81 F(o=-2.5!,f=-1.9) USER MOD Single : A 1 GLU N :NH3+ 153:sc= 0.0161 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.646 X(o=-0.65,f=-0.25) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00275 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 -140:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0787 USER MOD Single : A 32 LYS NZ :NH3+ 138:sc= 0.371 (180deg=-0.00639) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.137 11.310 5.913 1.00 0.00 N ATOM 2 CA GLU A 1 5.061 10.137 5.833 1.00 0.00 C ATOM 3 C GLU A 1 4.467 9.041 4.935 1.00 0.00 C ATOM 4 O GLU A 1 3.294 9.063 4.608 1.00 0.00 O ATOM 5 CB GLU A 1 5.196 9.635 7.276 1.00 0.00 C ATOM 6 CG GLU A 1 6.611 9.921 7.789 1.00 0.00 C ATOM 7 CD GLU A 1 6.664 11.326 8.396 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.892 12.264 7.650 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.478 11.439 9.597 1.00 0.00 O ATOM 0 H1 GLU A 1 4.286 11.809 6.813 1.00 0.00 H new ATOM 0 H2 GLU A 1 4.329 11.958 5.122 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.152 10.980 5.859 1.00 0.00 H new ATOM 0 HA GLU A 1 6.025 10.407 5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.461 10.127 7.913 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.991 8.565 7.320 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.894 9.180 8.537 1.00 0.00 H new ATOM 0 HG3 GLU A 1 7.328 9.840 6.972 1.00 0.00 H new ATOM 18 N CYS A 2 5.269 8.080 4.539 1.00 0.00 N ATOM 19 CA CYS A 2 4.754 6.977 3.664 1.00 0.00 C ATOM 20 C CYS A 2 3.767 6.094 4.441 1.00 0.00 C ATOM 21 O CYS A 2 3.787 6.049 5.658 1.00 0.00 O ATOM 22 CB CYS A 2 5.993 6.169 3.254 1.00 0.00 C ATOM 23 SG CYS A 2 6.590 5.197 4.662 1.00 0.00 S ATOM 0 H CYS A 2 6.257 8.012 4.784 1.00 0.00 H new ATOM 0 HA CYS A 2 4.218 7.363 2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.748 5.508 2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.777 6.841 2.906 1.00 0.00 H new ATOM 28 N LEU A 3 2.907 5.394 3.745 1.00 0.00 N ATOM 29 CA LEU A 3 1.919 4.513 4.439 1.00 0.00 C ATOM 30 C LEU A 3 2.526 3.125 4.674 1.00 0.00 C ATOM 31 O LEU A 3 2.963 2.464 3.750 1.00 0.00 O ATOM 32 CB LEU A 3 0.715 4.426 3.493 1.00 0.00 C ATOM 33 CG LEU A 3 -0.013 5.775 3.453 1.00 0.00 C ATOM 34 CD1 LEU A 3 -1.166 5.705 2.449 1.00 0.00 C ATOM 35 CD2 LEU A 3 -0.570 6.099 4.842 1.00 0.00 C ATOM 0 H LEU A 3 2.846 5.394 2.727 1.00 0.00 H new ATOM 0 HA LEU A 3 1.633 4.905 5.415 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.047 4.152 2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.033 3.644 3.828 1.00 0.00 H new ATOM 0 HG LEU A 3 0.688 6.553 3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.683 6.664 2.421 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.773 5.476 1.459 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.865 4.925 2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.087 7.058 4.812 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.269 5.319 5.145 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.249 6.151 5.559 1.00 0.00 H new ATOM 47 N GLU A 4 2.558 2.687 5.907 1.00 0.00 N ATOM 48 CA GLU A 4 3.140 1.344 6.221 1.00 0.00 C ATOM 49 C GLU A 4 2.173 0.227 5.810 1.00 0.00 C ATOM 50 O GLU A 4 1.092 0.481 5.316 1.00 0.00 O ATOM 51 CB GLU A 4 3.344 1.349 7.738 1.00 0.00 C ATOM 52 CG GLU A 4 4.443 2.352 8.101 1.00 0.00 C ATOM 53 CD GLU A 4 5.594 1.621 8.794 1.00 0.00 C ATOM 54 OE1 GLU A 4 5.549 1.501 10.008 1.00 0.00 O ATOM 55 OE2 GLU A 4 6.502 1.194 8.100 1.00 0.00 O ATOM 0 H GLU A 4 2.205 3.203 6.713 1.00 0.00 H new ATOM 0 HA GLU A 4 4.070 1.163 5.682 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.414 1.615 8.240 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.618 0.352 8.082 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.805 2.852 7.203 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.042 3.125 8.757 1.00 0.00 H new ATOM 62 N ILE A 5 2.560 -1.010 6.012 1.00 0.00 N ATOM 63 CA ILE A 5 1.671 -2.153 5.634 1.00 0.00 C ATOM 64 C ILE A 5 0.400 -2.147 6.500 1.00 0.00 C ATOM 65 O ILE A 5 0.389 -1.615 7.596 1.00 0.00 O ATOM 66 CB ILE A 5 2.525 -3.415 5.867 1.00 0.00 C ATOM 67 CG1 ILE A 5 2.167 -4.481 4.815 1.00 0.00 C ATOM 68 CG2 ILE A 5 2.308 -3.972 7.282 1.00 0.00 C ATOM 69 CD1 ILE A 5 0.900 -5.244 5.222 1.00 0.00 C ATOM 0 H ILE A 5 3.455 -1.277 6.423 1.00 0.00 H new ATOM 0 HA ILE A 5 1.327 -2.098 4.601 1.00 0.00 H new ATOM 0 HB ILE A 5 3.577 -3.147 5.769 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.015 -4.006 3.846 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.996 -5.179 4.701 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.922 -4.862 7.421 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.590 -3.218 8.017 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.258 -4.232 7.414 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.666 -5.992 4.464 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.064 -5.737 6.180 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.068 -4.546 5.312 1.00 0.00 H new ATOM 81 N PHE A 6 -0.671 -2.726 6.003 1.00 0.00 N ATOM 82 CA PHE A 6 -1.961 -2.757 6.769 1.00 0.00 C ATOM 83 C PHE A 6 -2.403 -1.330 7.126 1.00 0.00 C ATOM 84 O PHE A 6 -2.875 -1.070 8.217 1.00 0.00 O ATOM 85 CB PHE A 6 -1.678 -3.576 8.039 1.00 0.00 C ATOM 86 CG PHE A 6 -1.554 -5.045 7.695 1.00 0.00 C ATOM 87 CD1 PHE A 6 -2.493 -5.657 6.852 1.00 0.00 C ATOM 88 CD2 PHE A 6 -0.499 -5.796 8.226 1.00 0.00 C ATOM 89 CE1 PHE A 6 -2.372 -7.016 6.540 1.00 0.00 C ATOM 90 CE2 PHE A 6 -0.379 -7.154 7.914 1.00 0.00 C ATOM 91 CZ PHE A 6 -1.315 -7.765 7.071 1.00 0.00 C ATOM 0 H PHE A 6 -0.706 -3.182 5.091 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.767 -3.202 6.185 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.759 -3.226 8.509 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.481 -3.430 8.761 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.309 -5.080 6.444 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.223 -5.326 8.877 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.094 -7.487 5.890 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.436 -7.732 8.324 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.222 -8.814 6.830 1.00 0.00 H new ATOM 101 N LYS A 7 -2.253 -0.406 6.207 1.00 0.00 N ATOM 102 CA LYS A 7 -2.662 1.005 6.481 1.00 0.00 C ATOM 103 C LYS A 7 -3.592 1.506 5.373 1.00 0.00 C ATOM 104 O LYS A 7 -3.336 1.303 4.200 1.00 0.00 O ATOM 105 CB LYS A 7 -1.357 1.807 6.492 1.00 0.00 C ATOM 106 CG LYS A 7 -1.522 3.043 7.382 1.00 0.00 C ATOM 107 CD LYS A 7 -0.635 2.905 8.622 1.00 0.00 C ATOM 108 CE LYS A 7 -1.195 1.812 9.541 1.00 0.00 C ATOM 109 NZ LYS A 7 -1.279 2.441 10.890 1.00 0.00 N ATOM 0 H LYS A 7 -1.864 -0.570 5.278 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.204 1.103 7.422 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.540 1.187 6.861 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.095 2.109 5.478 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.252 3.942 6.827 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.565 3.153 7.679 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.384 2.657 8.326 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.590 3.854 9.156 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.175 1.476 9.202 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.545 0.937 9.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.654 1.751 11.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.331 2.745 11.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.910 3.266 10.849 1.00 0.00 H new ATOM 123 N ALA A 8 -4.669 2.159 5.740 1.00 0.00 N ATOM 124 CA ALA A 8 -5.631 2.680 4.718 1.00 0.00 C ATOM 125 C ALA A 8 -4.892 3.517 3.666 1.00 0.00 C ATOM 126 O ALA A 8 -4.271 4.516 3.978 1.00 0.00 O ATOM 127 CB ALA A 8 -6.619 3.548 5.502 1.00 0.00 C ATOM 0 H ALA A 8 -4.924 2.354 6.708 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.135 1.876 4.182 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.358 3.966 4.818 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.123 2.939 6.252 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.081 4.358 5.994 1.00 0.00 H new ATOM 133 N CYS A 9 -4.951 3.105 2.424 1.00 0.00 N ATOM 134 CA CYS A 9 -4.251 3.861 1.341 1.00 0.00 C ATOM 135 C CYS A 9 -5.235 4.228 0.221 1.00 0.00 C ATOM 136 O CYS A 9 -6.427 4.008 0.334 1.00 0.00 O ATOM 137 CB CYS A 9 -3.174 2.900 0.828 1.00 0.00 C ATOM 138 SG CYS A 9 -3.951 1.550 -0.095 1.00 0.00 S ATOM 0 H CYS A 9 -5.456 2.275 2.113 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.825 4.799 1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.471 3.434 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.602 2.499 1.665 1.00 0.00 H new ATOM 143 N ASN A 10 -4.743 4.788 -0.857 1.00 0.00 N ATOM 144 CA ASN A 10 -5.646 5.174 -1.983 1.00 0.00 C ATOM 145 C ASN A 10 -5.076 4.687 -3.324 1.00 0.00 C ATOM 146 O ASN A 10 -3.885 4.779 -3.559 1.00 0.00 O ATOM 147 CB ASN A 10 -5.692 6.704 -1.945 1.00 0.00 C ATOM 148 CG ASN A 10 -7.131 7.178 -2.165 1.00 0.00 C ATOM 149 OD1 ASN A 10 -7.885 7.320 -1.224 1.00 0.00 O ATOM 150 ND2 ASN A 10 -7.546 7.429 -3.377 1.00 0.00 N ATOM 0 H ASN A 10 -3.755 4.994 -1.005 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.636 4.730 -1.884 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.322 7.066 -0.986 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.040 7.117 -2.715 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.503 7.744 -3.533 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.913 7.310 -4.168 1.00 0.00 H new ATOM 157 N PRO A 11 -5.954 4.190 -4.166 1.00 0.00 N ATOM 158 CA PRO A 11 -5.534 3.692 -5.502 1.00 0.00 C ATOM 159 C PRO A 11 -5.154 4.865 -6.415 1.00 0.00 C ATOM 160 O PRO A 11 -4.165 4.811 -7.123 1.00 0.00 O ATOM 161 CB PRO A 11 -6.771 2.963 -6.022 1.00 0.00 C ATOM 162 CG PRO A 11 -7.922 3.582 -5.295 1.00 0.00 C ATOM 163 CD PRO A 11 -7.403 4.047 -3.959 1.00 0.00 C ATOM 0 HA PRO A 11 -4.657 3.046 -5.464 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.875 3.083 -7.100 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.710 1.893 -5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.331 4.418 -5.862 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.729 2.860 -5.165 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.858 4.992 -3.662 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.624 3.325 -3.173 1.00 0.00 H new ATOM 171 N SER A 12 -5.924 5.928 -6.394 1.00 0.00 N ATOM 172 CA SER A 12 -5.599 7.112 -7.250 1.00 0.00 C ATOM 173 C SER A 12 -4.329 7.796 -6.730 1.00 0.00 C ATOM 174 O SER A 12 -3.461 8.174 -7.494 1.00 0.00 O ATOM 175 CB SER A 12 -6.805 8.045 -7.121 1.00 0.00 C ATOM 176 OG SER A 12 -7.669 7.851 -8.233 1.00 0.00 O ATOM 0 H SER A 12 -6.762 6.026 -5.821 1.00 0.00 H new ATOM 0 HA SER A 12 -5.414 6.836 -8.288 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.338 7.843 -6.192 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.474 9.083 -7.079 1.00 0.00 H new ATOM 0 HG SER A 12 -8.444 8.446 -8.153 1.00 0.00 H new ATOM 182 N ASN A 13 -4.213 7.945 -5.432 1.00 0.00 N ATOM 183 CA ASN A 13 -3.000 8.590 -4.847 1.00 0.00 C ATOM 184 C ASN A 13 -2.196 7.550 -4.054 1.00 0.00 C ATOM 185 O ASN A 13 -2.355 7.409 -2.855 1.00 0.00 O ATOM 186 CB ASN A 13 -3.536 9.691 -3.925 1.00 0.00 C ATOM 187 CG ASN A 13 -3.864 10.938 -4.752 1.00 0.00 C ATOM 188 OD1 ASN A 13 -5.011 11.188 -5.064 1.00 0.00 O ATOM 189 ND2 ASN A 13 -2.899 11.736 -5.121 1.00 0.00 N ATOM 0 H ASN A 13 -4.911 7.645 -4.751 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.333 8.999 -5.606 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.428 9.342 -3.405 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.796 9.932 -3.162 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.108 12.569 -5.671 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.936 11.526 -4.859 1.00 0.00 H new ATOM 196 N ASP A 14 -1.341 6.812 -4.723 1.00 0.00 N ATOM 197 CA ASP A 14 -0.529 5.770 -4.020 1.00 0.00 C ATOM 198 C ASP A 14 0.531 6.425 -3.126 1.00 0.00 C ATOM 199 O ASP A 14 1.487 7.008 -3.602 1.00 0.00 O ATOM 200 CB ASP A 14 0.135 4.951 -5.135 1.00 0.00 C ATOM 201 CG ASP A 14 0.500 3.561 -4.602 1.00 0.00 C ATOM 202 OD1 ASP A 14 1.401 3.477 -3.781 1.00 0.00 O ATOM 203 OD2 ASP A 14 -0.127 2.603 -5.025 1.00 0.00 O ATOM 0 H ASP A 14 -1.171 6.887 -5.726 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.144 5.146 -3.371 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.541 4.860 -5.985 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.029 5.461 -5.492 1.00 0.00 H new ATOM 208 N GLN A 15 0.365 6.321 -1.831 1.00 0.00 N ATOM 209 CA GLN A 15 1.355 6.922 -0.886 1.00 0.00 C ATOM 210 C GLN A 15 1.946 5.825 0.011 1.00 0.00 C ATOM 211 O GLN A 15 2.178 6.030 1.186 1.00 0.00 O ATOM 212 CB GLN A 15 0.546 7.927 -0.059 1.00 0.00 C ATOM 213 CG GLN A 15 0.626 9.309 -0.711 1.00 0.00 C ATOM 214 CD GLN A 15 -0.372 10.251 -0.036 1.00 0.00 C ATOM 215 OE1 GLN A 15 -1.386 10.593 -0.612 1.00 0.00 O ATOM 216 NE2 GLN A 15 -0.129 10.688 1.171 1.00 0.00 N ATOM 0 H GLN A 15 -0.418 5.843 -1.386 1.00 0.00 H new ATOM 0 HA GLN A 15 2.191 7.400 -1.396 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.493 7.605 0.009 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.933 7.971 0.959 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.637 9.707 -0.620 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.407 9.233 -1.776 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.722 10.402 1.655 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.790 11.316 1.629 1.00 0.00 H new ATOM 225 N CYS A 16 2.184 4.659 -0.541 1.00 0.00 N ATOM 226 CA CYS A 16 2.750 3.535 0.269 1.00 0.00 C ATOM 227 C CYS A 16 4.269 3.672 0.412 1.00 0.00 C ATOM 228 O CYS A 16 4.915 4.372 -0.346 1.00 0.00 O ATOM 229 CB CYS A 16 2.400 2.268 -0.515 1.00 0.00 C ATOM 230 SG CYS A 16 2.156 0.897 0.639 1.00 0.00 S ATOM 0 H CYS A 16 2.010 4.437 -1.521 1.00 0.00 H new ATOM 0 HA CYS A 16 2.345 3.522 1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.496 2.429 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.199 2.029 -1.217 1.00 0.00 H new ATOM 235 N CYS A 17 4.840 3.000 1.383 1.00 0.00 N ATOM 236 CA CYS A 17 6.319 3.078 1.589 1.00 0.00 C ATOM 237 C CYS A 17 7.045 2.136 0.617 1.00 0.00 C ATOM 238 O CYS A 17 7.090 0.935 0.815 1.00 0.00 O ATOM 239 CB CYS A 17 6.546 2.639 3.041 1.00 0.00 C ATOM 240 SG CYS A 17 7.735 3.755 3.828 1.00 0.00 S ATOM 0 H CYS A 17 4.344 2.400 2.042 1.00 0.00 H new ATOM 0 HA CYS A 17 6.707 4.080 1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.603 2.650 3.588 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.918 1.615 3.069 1.00 0.00 H new ATOM 245 N LYS A 18 7.615 2.678 -0.433 1.00 0.00 N ATOM 246 CA LYS A 18 8.345 1.824 -1.425 1.00 0.00 C ATOM 247 C LYS A 18 9.639 1.270 -0.808 1.00 0.00 C ATOM 248 O LYS A 18 10.128 0.231 -1.213 1.00 0.00 O ATOM 249 CB LYS A 18 8.665 2.749 -2.606 1.00 0.00 C ATOM 250 CG LYS A 18 7.782 2.380 -3.802 1.00 0.00 C ATOM 251 CD LYS A 18 8.423 1.226 -4.581 1.00 0.00 C ATOM 252 CE LYS A 18 7.450 0.041 -4.639 1.00 0.00 C ATOM 253 NZ LYS A 18 7.154 -0.156 -6.087 1.00 0.00 N ATOM 0 H LYS A 18 7.606 3.675 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 18 7.749 0.965 -1.735 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.496 3.788 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.717 2.659 -2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.789 2.092 -3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.655 3.245 -4.453 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.676 1.551 -5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.353 0.922 -4.101 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.894 -0.854 -4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.540 0.251 -4.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.237 -0.635 -6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.118 0.768 -6.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.900 -0.739 -6.518 1.00 0.00 H new ATOM 267 N SER A 19 10.193 1.953 0.169 1.00 0.00 N ATOM 268 CA SER A 19 11.454 1.466 0.819 1.00 0.00 C ATOM 269 C SER A 19 11.234 0.090 1.465 1.00 0.00 C ATOM 270 O SER A 19 12.145 -0.711 1.553 1.00 0.00 O ATOM 271 CB SER A 19 11.794 2.512 1.887 1.00 0.00 C ATOM 272 OG SER A 19 10.659 2.736 2.717 1.00 0.00 O ATOM 0 H SER A 19 9.825 2.827 0.544 1.00 0.00 H new ATOM 0 HA SER A 19 12.261 1.348 0.095 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.636 2.170 2.490 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.099 3.445 1.412 1.00 0.00 H new ATOM 0 HG SER A 19 10.880 3.404 3.400 1.00 0.00 H new ATOM 278 N SER A 20 10.032 -0.193 1.913 1.00 0.00 N ATOM 279 CA SER A 20 9.758 -1.521 2.547 1.00 0.00 C ATOM 280 C SER A 20 9.061 -2.469 1.554 1.00 0.00 C ATOM 281 O SER A 20 8.407 -3.415 1.953 1.00 0.00 O ATOM 282 CB SER A 20 8.835 -1.213 3.729 1.00 0.00 C ATOM 283 OG SER A 20 9.567 -0.524 4.734 1.00 0.00 O ATOM 0 H SER A 20 9.232 0.438 1.866 1.00 0.00 H new ATOM 0 HA SER A 20 10.676 -2.018 2.859 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.992 -0.607 3.398 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.423 -2.138 4.133 1.00 0.00 H new ATOM 0 HG SER A 20 8.976 -0.325 5.490 1.00 0.00 H new ATOM 289 N LYS A 21 9.194 -2.220 0.267 1.00 0.00 N ATOM 290 CA LYS A 21 8.538 -3.096 -0.760 1.00 0.00 C ATOM 291 C LYS A 21 7.026 -3.189 -0.490 1.00 0.00 C ATOM 292 O LYS A 21 6.429 -4.246 -0.583 1.00 0.00 O ATOM 293 CB LYS A 21 9.215 -4.469 -0.625 1.00 0.00 C ATOM 294 CG LYS A 21 10.308 -4.609 -1.690 1.00 0.00 C ATOM 295 CD LYS A 21 11.668 -4.229 -1.093 1.00 0.00 C ATOM 296 CE LYS A 21 12.788 -4.889 -1.906 1.00 0.00 C ATOM 297 NZ LYS A 21 14.005 -4.789 -1.050 1.00 0.00 N ATOM 0 H LYS A 21 9.732 -1.443 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 21 8.650 -2.701 -1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.647 -4.577 0.370 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.477 -5.263 -0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.337 -5.633 -2.061 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.083 -3.967 -2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.790 -3.146 -1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.722 -4.550 -0.053 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.550 -5.928 -2.132 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.934 -4.381 -2.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.813 -5.221 -1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.212 -3.788 -0.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.840 -5.288 -0.152 1.00 0.00 H new ATOM 311 N LEU A 22 6.407 -2.081 -0.158 1.00 0.00 N ATOM 312 CA LEU A 22 4.939 -2.085 0.120 1.00 0.00 C ATOM 313 C LEU A 22 4.199 -1.291 -0.958 1.00 0.00 C ATOM 314 O LEU A 22 4.704 -0.311 -1.474 1.00 0.00 O ATOM 315 CB LEU A 22 4.788 -1.405 1.485 1.00 0.00 C ATOM 316 CG LEU A 22 5.373 -2.303 2.579 1.00 0.00 C ATOM 317 CD1 LEU A 22 5.292 -1.589 3.931 1.00 0.00 C ATOM 318 CD2 LEU A 22 4.583 -3.613 2.644 1.00 0.00 C ATOM 0 H LEU A 22 6.859 -1.171 -0.068 1.00 0.00 H new ATOM 0 HA LEU A 22 4.522 -3.092 0.120 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.299 -0.442 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.736 -1.207 1.688 1.00 0.00 H new ATOM 0 HG LEU A 22 6.416 -2.519 2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.709 -2.231 4.707 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.859 -0.659 3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.250 -1.368 4.164 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.000 -4.251 3.423 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.539 -3.397 2.872 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.646 -4.124 1.683 1.00 0.00 H new ATOM 330 N VAL A 23 3.004 -1.708 -1.300 1.00 0.00 N ATOM 331 CA VAL A 23 2.220 -0.982 -2.349 1.00 0.00 C ATOM 332 C VAL A 23 0.739 -0.930 -1.961 1.00 0.00 C ATOM 333 O VAL A 23 0.219 -1.837 -1.337 1.00 0.00 O ATOM 334 CB VAL A 23 2.411 -1.786 -3.645 1.00 0.00 C ATOM 335 CG1 VAL A 23 3.840 -1.597 -4.161 1.00 0.00 C ATOM 336 CG2 VAL A 23 2.153 -3.277 -3.385 1.00 0.00 C ATOM 0 H VAL A 23 2.537 -2.521 -0.898 1.00 0.00 H new ATOM 0 HA VAL A 23 2.557 0.048 -2.466 1.00 0.00 H new ATOM 0 HB VAL A 23 1.702 -1.427 -4.392 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.974 -2.168 -5.080 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.018 -0.540 -4.361 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.548 -1.948 -3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.291 -3.837 -4.310 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.852 -3.641 -2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.132 -3.413 -3.028 1.00 0.00 H new ATOM 346 N CYS A 24 0.058 0.125 -2.330 1.00 0.00 N ATOM 347 CA CYS A 24 -1.392 0.240 -1.988 1.00 0.00 C ATOM 348 C CYS A 24 -2.231 -0.592 -2.965 1.00 0.00 C ATOM 349 O CYS A 24 -2.353 -0.260 -4.130 1.00 0.00 O ATOM 350 CB CYS A 24 -1.721 1.729 -2.124 1.00 0.00 C ATOM 351 SG CYS A 24 -3.512 1.964 -2.022 1.00 0.00 S ATOM 0 H CYS A 24 0.443 0.911 -2.853 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.610 -0.130 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.224 2.295 -1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.347 2.109 -3.075 1.00 0.00 H new ATOM 356 N SER A 25 -2.812 -1.669 -2.497 1.00 0.00 N ATOM 357 CA SER A 25 -3.649 -2.524 -3.396 1.00 0.00 C ATOM 358 C SER A 25 -5.132 -2.162 -3.243 1.00 0.00 C ATOM 359 O SER A 25 -5.570 -1.722 -2.195 1.00 0.00 O ATOM 360 CB SER A 25 -3.387 -3.962 -2.945 1.00 0.00 C ATOM 361 OG SER A 25 -2.318 -4.506 -3.710 1.00 0.00 O ATOM 0 H SER A 25 -2.743 -1.993 -1.532 1.00 0.00 H new ATOM 0 HA SER A 25 -3.400 -2.384 -4.448 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.138 -3.983 -1.884 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.286 -4.565 -3.074 1.00 0.00 H new ATOM 0 HG SER A 25 -2.518 -5.439 -3.934 1.00 0.00 H new ATOM 367 N ARG A 26 -5.902 -2.335 -4.289 1.00 0.00 N ATOM 368 CA ARG A 26 -7.359 -1.993 -4.229 1.00 0.00 C ATOM 369 C ARG A 26 -8.165 -3.126 -3.576 1.00 0.00 C ATOM 370 O ARG A 26 -9.107 -2.878 -2.847 1.00 0.00 O ATOM 371 CB ARG A 26 -7.773 -1.806 -5.692 1.00 0.00 C ATOM 372 CG ARG A 26 -9.209 -1.275 -5.768 1.00 0.00 C ATOM 373 CD ARG A 26 -9.899 -1.846 -7.012 1.00 0.00 C ATOM 374 NE ARG A 26 -10.309 -3.227 -6.628 1.00 0.00 N ATOM 375 CZ ARG A 26 -11.576 -3.538 -6.561 1.00 0.00 C ATOM 376 NH1 ARG A 26 -12.255 -3.278 -5.474 1.00 0.00 N ATOM 377 NH2 ARG A 26 -12.162 -4.112 -7.580 1.00 0.00 N ATOM 0 H ARG A 26 -5.583 -2.700 -5.186 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.546 -1.103 -3.628 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.093 -1.111 -6.185 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.699 -2.755 -6.223 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.761 -1.557 -4.871 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.204 -0.186 -5.809 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.762 -1.243 -7.296 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.223 -1.859 -7.867 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.600 -3.929 -6.417 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.795 -2.833 -4.680 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.244 -3.520 -5.420 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.630 -4.316 -8.426 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.151 -4.355 -7.529 1.00 0.00 H new ATOM 391 N LYS A 27 -7.811 -4.364 -3.834 1.00 0.00 N ATOM 392 CA LYS A 27 -8.568 -5.508 -3.228 1.00 0.00 C ATOM 393 C LYS A 27 -8.459 -5.480 -1.698 1.00 0.00 C ATOM 394 O LYS A 27 -9.447 -5.607 -0.999 1.00 0.00 O ATOM 395 CB LYS A 27 -7.916 -6.773 -3.792 1.00 0.00 C ATOM 396 CG LYS A 27 -8.549 -7.111 -5.143 1.00 0.00 C ATOM 397 CD LYS A 27 -7.996 -8.447 -5.646 1.00 0.00 C ATOM 398 CE LYS A 27 -9.065 -9.171 -6.472 1.00 0.00 C ATOM 399 NZ LYS A 27 -8.782 -8.800 -7.889 1.00 0.00 N ATOM 0 H LYS A 27 -7.033 -4.631 -4.436 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.631 -5.460 -3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.843 -6.622 -3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.047 -7.603 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.633 -7.168 -5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.335 -6.322 -5.864 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.107 -8.278 -6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.693 -9.067 -4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.009 -10.250 -6.329 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.068 -8.862 -6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.475 -9.260 -8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.849 -7.768 -7.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.824 -9.113 -8.145 1.00 0.00 H new ATOM 413 N THR A 28 -7.271 -5.306 -1.172 1.00 0.00 N ATOM 414 CA THR A 28 -7.107 -5.260 0.317 1.00 0.00 C ATOM 415 C THR A 28 -7.497 -3.875 0.859 1.00 0.00 C ATOM 416 O THR A 28 -7.736 -3.717 2.040 1.00 0.00 O ATOM 417 CB THR A 28 -5.623 -5.545 0.582 1.00 0.00 C ATOM 418 OG1 THR A 28 -4.815 -4.736 -0.270 1.00 0.00 O ATOM 419 CG2 THR A 28 -5.335 -7.030 0.331 1.00 0.00 C ATOM 0 H THR A 28 -6.409 -5.194 -1.706 1.00 0.00 H new ATOM 0 HA THR A 28 -7.749 -5.987 0.814 1.00 0.00 H new ATOM 0 HB THR A 28 -5.387 -5.306 1.619 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.869 -4.921 -0.095 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.281 -7.233 0.519 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.946 -7.637 0.999 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.573 -7.277 -0.704 1.00 0.00 H new ATOM 427 N ARG A 29 -7.566 -2.878 -0.002 1.00 0.00 N ATOM 428 CA ARG A 29 -7.948 -1.488 0.427 1.00 0.00 C ATOM 429 C ARG A 29 -6.867 -0.849 1.319 1.00 0.00 C ATOM 430 O ARG A 29 -7.086 0.194 1.906 1.00 0.00 O ATOM 431 CB ARG A 29 -9.277 -1.621 1.193 1.00 0.00 C ATOM 432 CG ARG A 29 -10.302 -2.386 0.345 1.00 0.00 C ATOM 433 CD ARG A 29 -10.899 -1.450 -0.709 1.00 0.00 C ATOM 434 NE ARG A 29 -11.814 -2.310 -1.513 1.00 0.00 N ATOM 435 CZ ARG A 29 -13.107 -2.124 -1.459 1.00 0.00 C ATOM 436 NH1 ARG A 29 -13.747 -2.300 -0.333 1.00 0.00 N ATOM 437 NH2 ARG A 29 -13.761 -1.764 -2.534 1.00 0.00 N ATOM 0 H ARG A 29 -7.370 -2.972 -0.999 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.050 -0.835 -0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.111 -2.143 2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.664 -0.632 1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.825 -3.238 -0.139 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.092 -2.783 0.982 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.439 -0.625 -0.244 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.121 -1.010 -1.333 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.430 -3.045 -2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.238 -2.583 0.504 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.756 -2.155 -0.292 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.262 -1.629 -3.413 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.770 -1.619 -2.493 1.00 0.00 H new ATOM 451 N TRP A 30 -5.701 -1.447 1.415 1.00 0.00 N ATOM 452 CA TRP A 30 -4.619 -0.845 2.257 1.00 0.00 C ATOM 453 C TRP A 30 -3.236 -1.201 1.695 1.00 0.00 C ATOM 454 O TRP A 30 -3.117 -1.898 0.703 1.00 0.00 O ATOM 455 CB TRP A 30 -4.809 -1.418 3.675 1.00 0.00 C ATOM 456 CG TRP A 30 -4.730 -2.919 3.680 1.00 0.00 C ATOM 457 CD1 TRP A 30 -3.699 -3.658 3.202 1.00 0.00 C ATOM 458 CD2 TRP A 30 -5.700 -3.870 4.207 1.00 0.00 C ATOM 459 NE1 TRP A 30 -3.982 -4.998 3.392 1.00 0.00 N ATOM 460 CE2 TRP A 30 -5.203 -5.180 4.008 1.00 0.00 C ATOM 461 CE3 TRP A 30 -6.953 -3.724 4.827 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -5.924 -6.304 4.412 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -7.681 -4.853 5.235 1.00 0.00 C ATOM 464 CH2 TRP A 30 -7.167 -6.140 5.028 1.00 0.00 C ATOM 0 H TRP A 30 -5.454 -2.320 0.949 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.679 0.243 2.266 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.046 -1.011 4.338 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.775 -1.103 4.069 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.802 -3.264 2.747 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.364 -5.759 3.111 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -7.359 -2.736 4.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.524 -7.294 4.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -8.642 -4.729 5.711 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -7.731 -7.005 5.345 1.00 0.00 H new ATOM 475 N CYS A 31 -2.193 -0.724 2.326 1.00 0.00 N ATOM 476 CA CYS A 31 -0.810 -1.027 1.841 1.00 0.00 C ATOM 477 C CYS A 31 -0.449 -2.485 2.142 1.00 0.00 C ATOM 478 O CYS A 31 -0.616 -2.955 3.251 1.00 0.00 O ATOM 479 CB CYS A 31 0.104 -0.082 2.622 1.00 0.00 C ATOM 480 SG CYS A 31 0.457 1.378 1.618 1.00 0.00 S ATOM 0 H CYS A 31 -2.239 -0.136 3.158 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.715 -0.890 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.373 0.213 3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.032 -0.590 2.884 1.00 0.00 H new ATOM 485 N LYS A 32 0.044 -3.203 1.165 1.00 0.00 N ATOM 486 CA LYS A 32 0.416 -4.632 1.396 1.00 0.00 C ATOM 487 C LYS A 32 1.712 -4.976 0.652 1.00 0.00 C ATOM 488 O LYS A 32 2.103 -4.296 -0.279 1.00 0.00 O ATOM 489 CB LYS A 32 -0.764 -5.452 0.854 1.00 0.00 C ATOM 490 CG LYS A 32 -0.900 -5.255 -0.662 1.00 0.00 C ATOM 491 CD LYS A 32 -1.627 -6.459 -1.271 1.00 0.00 C ATOM 492 CE LYS A 32 -0.766 -7.073 -2.381 1.00 0.00 C ATOM 493 NZ LYS A 32 -0.276 -8.369 -1.827 1.00 0.00 N ATOM 0 H LYS A 32 0.205 -2.862 0.217 1.00 0.00 H new ATOM 0 HA LYS A 32 0.599 -4.842 2.450 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.615 -6.508 1.078 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.685 -5.148 1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.452 -4.339 -0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.085 -5.144 -1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.829 -7.203 -0.500 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.591 -6.149 -1.674 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.348 -7.228 -3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.065 -6.418 -2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.332 -9.104 -2.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.711 -8.263 -1.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.865 -8.645 -1.016 1.00 0.00 H new ATOM 507 N TYR A 33 2.377 -6.030 1.061 1.00 0.00 N ATOM 508 CA TYR A 33 3.653 -6.434 0.386 1.00 0.00 C ATOM 509 C TYR A 33 3.414 -6.678 -1.111 1.00 0.00 C ATOM 510 O TYR A 33 2.367 -7.150 -1.513 1.00 0.00 O ATOM 511 CB TYR A 33 4.100 -7.728 1.089 1.00 0.00 C ATOM 512 CG TYR A 33 3.151 -8.866 0.766 1.00 0.00 C ATOM 513 CD1 TYR A 33 3.379 -9.672 -0.357 1.00 0.00 C ATOM 514 CD2 TYR A 33 2.045 -9.113 1.591 1.00 0.00 C ATOM 515 CE1 TYR A 33 2.503 -10.722 -0.655 1.00 0.00 C ATOM 516 CE2 TYR A 33 1.171 -10.164 1.292 1.00 0.00 C ATOM 517 CZ TYR A 33 1.398 -10.968 0.169 1.00 0.00 C ATOM 518 OH TYR A 33 0.534 -12.003 -0.126 1.00 0.00 O ATOM 0 H TYR A 33 2.091 -6.630 1.835 1.00 0.00 H new ATOM 0 HA TYR A 33 4.415 -5.658 0.458 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.110 -7.989 0.774 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.133 -7.570 2.167 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.231 -9.483 -0.993 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.868 -8.492 2.457 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.679 -11.343 -1.521 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.320 -10.355 1.929 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.178 -12.036 0.547 1.00 0.00 H new ATOM 528 N GLN A 34 4.378 -6.357 -1.935 1.00 0.00 N ATOM 529 CA GLN A 34 4.210 -6.569 -3.403 1.00 0.00 C ATOM 530 C GLN A 34 4.652 -7.986 -3.789 1.00 0.00 C ATOM 531 O GLN A 34 5.704 -8.450 -3.388 1.00 0.00 O ATOM 532 CB GLN A 34 5.106 -5.521 -4.069 1.00 0.00 C ATOM 533 CG GLN A 34 4.887 -5.551 -5.585 1.00 0.00 C ATOM 534 CD GLN A 34 5.074 -4.145 -6.162 1.00 0.00 C ATOM 535 OE1 GLN A 34 4.093 -3.582 -6.816 1.00 0.00 O flip ATOM 536 NE2 GLN A 34 6.124 -3.551 -6.017 1.00 0.00 N flip ATOM 0 H GLN A 34 5.274 -5.957 -1.654 1.00 0.00 H new ATOM 0 HA GLN A 34 3.171 -6.466 -3.716 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.877 -4.530 -3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 34 6.152 -5.722 -3.838 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.590 -6.242 -6.050 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.885 -5.917 -5.810 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.891 -3.989 -5.507 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.238 -2.615 -6.405 1.00 0.00 H new ATOM 545 N ILE A 35 3.852 -8.672 -4.567 1.00 0.00 N ATOM 546 CA ILE A 35 4.213 -10.063 -4.991 1.00 0.00 C ATOM 547 C ILE A 35 4.775 -10.066 -6.422 1.00 0.00 C ATOM 548 O ILE A 35 4.461 -9.154 -7.173 1.00 0.00 O ATOM 549 CB ILE A 35 2.900 -10.861 -4.910 1.00 0.00 C ATOM 550 CG1 ILE A 35 3.204 -12.358 -5.038 1.00 0.00 C ATOM 551 CG2 ILE A 35 1.950 -10.438 -6.038 1.00 0.00 C ATOM 552 CD1 ILE A 35 2.027 -13.171 -4.495 1.00 0.00 C ATOM 553 OXT ILE A 35 5.512 -10.984 -6.743 1.00 0.00 O ATOM 0 H ILE A 35 2.962 -8.329 -4.928 1.00 0.00 H new ATOM 0 HA ILE A 35 4.988 -10.496 -4.358 1.00 0.00 H new ATOM 0 HB ILE A 35 2.424 -10.660 -3.950 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.385 -12.614 -6.082 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.112 -12.603 -4.488 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.025 -11.011 -5.969 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.727 -9.375 -5.946 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.422 -10.627 -7.002 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.246 -14.235 -4.587 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.867 -12.923 -3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.128 -12.935 -5.065 1.00 0.00 H new TER 565 ILE A 35