USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 273 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 4 THR OG1 : rot 22:sc= 0.729 USER MOD Single : A 6 SER OG : rot 53:sc= 0.452 USER MOD Single : A 8 THR OG1 : rot -39:sc= 1.08 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0664 X(o=-0.066,f=-0.27) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -10.9! C(o=-11!,f=-11!) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= -0.0112 (180deg=-0.0731) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.192 X(o=-0.19,f=-0.11) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 179:sc= 0 (180deg=-0.00083) USER MOD Single : A 30 ASN : amide:sc= -0.168 X(o=-0.17,f=-0.48) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 140:sc= -0.835 (180deg=-2.44!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 7.068 -3.260 -8.162 1.00 0.00 N ATOM 2 CA THR A 4 5.797 -2.490 -8.051 1.00 0.00 C ATOM 3 C THR A 4 6.097 -1.083 -7.528 1.00 0.00 C ATOM 4 O THR A 4 7.116 -0.503 -7.839 1.00 0.00 O ATOM 5 CB THR A 4 4.853 -3.207 -7.083 1.00 0.00 C ATOM 6 OG1 THR A 4 5.079 -4.607 -7.154 1.00 0.00 O ATOM 7 CG2 THR A 4 3.403 -2.901 -7.462 1.00 0.00 C ATOM 0 HA THR A 4 5.326 -2.418 -9.031 1.00 0.00 H new ATOM 0 HB THR A 4 5.041 -2.860 -6.067 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.974 -4.776 -7.516 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.731 -3.412 -6.772 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.231 -1.826 -7.406 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.212 -3.247 -8.478 1.00 0.00 H new ATOM 17 N ILE A 5 5.218 -0.527 -6.736 1.00 0.00 N ATOM 18 CA ILE A 5 5.455 0.831 -6.202 1.00 0.00 C ATOM 19 C ILE A 5 6.709 0.823 -5.327 1.00 0.00 C ATOM 20 O ILE A 5 7.456 -0.136 -5.305 1.00 0.00 O ATOM 21 CB ILE A 5 4.249 1.235 -5.362 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.979 0.158 -4.309 1.00 0.00 C ATOM 23 CG2 ILE A 5 3.020 1.390 -6.259 1.00 0.00 C ATOM 24 CD1 ILE A 5 4.335 0.698 -2.922 1.00 0.00 C ATOM 0 H ILE A 5 4.345 -0.963 -6.439 1.00 0.00 H new ATOM 0 HA ILE A 5 5.596 1.538 -7.020 1.00 0.00 H new ATOM 0 HB ILE A 5 4.456 2.185 -4.870 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.930 -0.138 -4.337 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.568 -0.733 -4.526 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.161 1.679 -5.653 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.211 2.159 -7.008 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.811 0.443 -6.756 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.142 -0.069 -2.172 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.390 0.972 -2.898 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.727 1.576 -2.706 1.00 0.00 H new ATOM 36 N SER A 6 6.944 1.881 -4.600 1.00 0.00 N ATOM 37 CA SER A 6 8.148 1.930 -3.721 1.00 0.00 C ATOM 38 C SER A 6 7.831 2.760 -2.476 1.00 0.00 C ATOM 39 O SER A 6 8.100 3.944 -2.422 1.00 0.00 O ATOM 40 CB SER A 6 9.311 2.572 -4.480 1.00 0.00 C ATOM 41 OG SER A 6 8.875 3.793 -5.063 1.00 0.00 O ATOM 0 H SER A 6 6.355 2.713 -4.576 1.00 0.00 H new ATOM 0 HA SER A 6 8.425 0.918 -3.425 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.145 2.757 -3.802 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.673 1.895 -5.254 1.00 0.00 H new ATOM 0 HG SER A 6 8.471 4.359 -4.373 1.00 0.00 H new ATOM 47 N CYS A 7 7.256 2.150 -1.477 1.00 0.00 N ATOM 48 CA CYS A 7 6.916 2.905 -0.239 1.00 0.00 C ATOM 49 C CYS A 7 7.721 2.356 0.941 1.00 0.00 C ATOM 50 O CYS A 7 8.334 1.311 0.855 1.00 0.00 O ATOM 51 CB CYS A 7 5.422 2.753 0.051 1.00 0.00 C ATOM 52 SG CYS A 7 4.988 0.995 0.073 1.00 0.00 S ATOM 0 H CYS A 7 7.007 1.161 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 7 7.159 3.958 -0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.178 3.211 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.838 3.273 -0.708 1.00 0.00 H new ATOM 57 N THR A 8 7.716 3.054 2.043 1.00 0.00 N ATOM 58 CA THR A 8 8.473 2.578 3.235 1.00 0.00 C ATOM 59 C THR A 8 7.600 2.730 4.481 1.00 0.00 C ATOM 60 O THR A 8 8.061 2.585 5.596 1.00 0.00 O ATOM 61 CB THR A 8 9.745 3.413 3.397 1.00 0.00 C ATOM 62 OG1 THR A 8 10.465 2.958 4.534 1.00 0.00 O ATOM 63 CG2 THR A 8 9.371 4.885 3.583 1.00 0.00 C ATOM 0 H THR A 8 7.219 3.936 2.170 1.00 0.00 H new ATOM 0 HA THR A 8 8.742 1.530 3.104 1.00 0.00 H new ATOM 0 HB THR A 8 10.365 3.308 2.507 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.836 2.741 5.254 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.278 5.479 3.698 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.818 5.233 2.711 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.751 4.993 4.473 1.00 0.00 H new ATOM 71 N ASN A 9 6.339 3.022 4.301 1.00 0.00 N ATOM 72 CA ASN A 9 5.436 3.186 5.474 1.00 0.00 C ATOM 73 C ASN A 9 4.005 2.827 5.066 1.00 0.00 C ATOM 74 O ASN A 9 3.623 2.964 3.921 1.00 0.00 O ATOM 75 CB ASN A 9 5.485 4.639 5.952 1.00 0.00 C ATOM 76 CG ASN A 9 5.401 4.681 7.479 1.00 0.00 C ATOM 77 OD1 ASN A 9 4.325 4.628 8.041 1.00 0.00 O ATOM 78 ND2 ASN A 9 6.499 4.776 8.180 1.00 0.00 N ATOM 0 H ASN A 9 5.897 3.154 3.391 1.00 0.00 H new ATOM 0 HA ASN A 9 5.759 2.528 6.281 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.408 5.112 5.616 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.660 5.203 5.517 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.453 4.806 9.199 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.403 4.821 7.709 1.00 0.00 H new ATOM 85 N GLU A 10 3.210 2.368 5.994 1.00 0.00 N ATOM 86 CA GLU A 10 1.805 2.000 5.657 1.00 0.00 C ATOM 87 C GLU A 10 1.058 3.240 5.163 1.00 0.00 C ATOM 88 O GLU A 10 0.107 3.147 4.412 1.00 0.00 O ATOM 89 CB GLU A 10 1.110 1.451 6.905 1.00 0.00 C ATOM 90 CG GLU A 10 1.081 2.531 7.989 1.00 0.00 C ATOM 91 CD GLU A 10 1.357 1.894 9.351 1.00 0.00 C ATOM 92 OE1 GLU A 10 1.616 0.702 9.384 1.00 0.00 O ATOM 93 OE2 GLU A 10 1.305 2.609 10.340 1.00 0.00 O ATOM 0 H GLU A 10 3.472 2.232 6.970 1.00 0.00 H new ATOM 0 HA GLU A 10 1.805 1.240 4.876 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.095 1.138 6.661 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.637 0.569 7.269 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.828 3.296 7.775 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.110 3.027 7.997 1.00 0.00 H new ATOM 100 N LYS A 11 1.479 4.399 5.583 1.00 0.00 N ATOM 101 CA LYS A 11 0.797 5.647 5.143 1.00 0.00 C ATOM 102 C LYS A 11 1.161 5.945 3.685 1.00 0.00 C ATOM 103 O LYS A 11 0.430 6.609 2.975 1.00 0.00 O ATOM 104 CB LYS A 11 1.250 6.808 6.037 1.00 0.00 C ATOM 105 CG LYS A 11 0.703 8.130 5.492 1.00 0.00 C ATOM 106 CD LYS A 11 -0.732 8.334 5.981 1.00 0.00 C ATOM 107 CE LYS A 11 -1.700 8.157 4.810 1.00 0.00 C ATOM 108 NZ LYS A 11 -2.751 9.210 4.873 1.00 0.00 N ATOM 0 H LYS A 11 2.268 4.536 6.214 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.283 5.524 5.223 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.898 6.652 7.057 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.339 6.844 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.331 8.958 5.821 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.729 8.124 4.402 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.964 7.618 6.770 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.843 9.329 6.411 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.161 8.222 3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.157 7.168 4.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.410 9.091 4.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.272 9.127 5.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.306 10.148 4.816 1.00 0.00 H new ATOM 122 N GLN A 12 2.287 5.465 3.233 1.00 0.00 N ATOM 123 CA GLN A 12 2.699 5.731 1.824 1.00 0.00 C ATOM 124 C GLN A 12 1.863 4.883 0.863 1.00 0.00 C ATOM 125 O GLN A 12 2.040 4.940 -0.339 1.00 0.00 O ATOM 126 CB GLN A 12 4.179 5.380 1.652 1.00 0.00 C ATOM 127 CG GLN A 12 5.040 6.566 2.093 1.00 0.00 C ATOM 128 CD GLN A 12 5.501 7.351 0.863 1.00 0.00 C ATOM 129 OE1 GLN A 12 6.053 6.785 -0.060 1.00 0.00 O ATOM 130 NE2 GLN A 12 5.298 8.639 0.810 1.00 0.00 N ATOM 0 H GLN A 12 2.940 4.901 3.777 1.00 0.00 H new ATOM 0 HA GLN A 12 2.541 6.786 1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.426 4.498 2.243 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.387 5.134 0.611 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.470 7.215 2.758 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.904 6.212 2.656 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.835 9.115 1.584 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.603 9.170 -0.006 1.00 0.00 H new ATOM 139 N CYS A 13 0.957 4.095 1.372 1.00 0.00 N ATOM 140 CA CYS A 13 0.124 3.249 0.471 1.00 0.00 C ATOM 141 C CYS A 13 -1.356 3.599 0.650 1.00 0.00 C ATOM 142 O CYS A 13 -2.223 2.993 0.049 1.00 0.00 O ATOM 143 CB CYS A 13 0.348 1.773 0.806 1.00 0.00 C ATOM 144 SG CYS A 13 0.358 0.810 -0.726 1.00 0.00 S ATOM 0 H CYS A 13 0.758 4.000 2.368 1.00 0.00 H new ATOM 0 HA CYS A 13 0.411 3.434 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.293 1.647 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.439 1.415 1.470 1.00 0.00 H new ATOM 149 N TYR A 14 -1.653 4.574 1.464 1.00 0.00 N ATOM 150 CA TYR A 14 -3.077 4.964 1.674 1.00 0.00 C ATOM 151 C TYR A 14 -3.590 5.778 0.478 1.00 0.00 C ATOM 152 O TYR A 14 -4.638 5.482 -0.060 1.00 0.00 O ATOM 153 CB TYR A 14 -3.196 5.803 2.950 1.00 0.00 C ATOM 154 CG TYR A 14 -3.724 4.944 4.076 1.00 0.00 C ATOM 155 CD1 TYR A 14 -3.381 3.591 4.146 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.564 5.506 5.048 1.00 0.00 C ATOM 157 CE1 TYR A 14 -3.876 2.797 5.188 1.00 0.00 C ATOM 158 CE2 TYR A 14 -5.057 4.712 6.090 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.714 3.357 6.160 1.00 0.00 C ATOM 160 OH TYR A 14 -5.202 2.574 7.185 1.00 0.00 O ATOM 0 H TYR A 14 -0.972 5.118 1.993 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.678 4.060 1.770 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.223 6.214 3.219 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.863 6.648 2.780 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.735 3.158 3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.830 6.551 4.993 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.611 1.751 5.242 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.702 5.145 6.840 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.766 3.119 7.772 1.00 0.00 H new ATOM 170 N PRO A 15 -2.844 6.788 0.104 1.00 0.00 N ATOM 171 CA PRO A 15 -3.216 7.671 -1.018 1.00 0.00 C ATOM 172 C PRO A 15 -2.917 7.005 -2.366 1.00 0.00 C ATOM 173 O PRO A 15 -3.497 7.346 -3.378 1.00 0.00 O ATOM 174 CB PRO A 15 -2.333 8.904 -0.810 1.00 0.00 C ATOM 175 CG PRO A 15 -1.133 8.444 0.052 1.00 0.00 C ATOM 176 CD PRO A 15 -1.569 7.145 0.759 1.00 0.00 C ATOM 0 HA PRO A 15 -4.280 7.907 -1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.994 9.304 -1.766 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.887 9.699 -0.311 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.254 8.271 -0.569 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.863 9.209 0.780 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.825 6.357 0.639 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.701 7.299 1.830 1.00 0.00 H new ATOM 184 N HIS A 16 -2.017 6.063 -2.392 1.00 0.00 N ATOM 185 CA HIS A 16 -1.687 5.387 -3.678 1.00 0.00 C ATOM 186 C HIS A 16 -2.769 4.338 -3.992 1.00 0.00 C ATOM 187 O HIS A 16 -3.285 4.276 -5.092 1.00 0.00 O ATOM 188 CB HIS A 16 -0.285 4.744 -3.559 1.00 0.00 C ATOM 189 CG HIS A 16 -0.314 3.275 -3.910 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.814 2.183 -3.243 1.00 0.00 N flip ATOM 191 CD2 HIS A 16 0.223 2.784 -5.089 1.00 0.00 C flip ATOM 192 CE1 HIS A 16 -0.592 1.034 -3.994 1.00 0.00 C flip ATOM 193 NE2 HIS A 16 0.036 1.452 -5.096 1.00 0.00 N flip ATOM 0 H HIS A 16 -1.496 5.732 -1.580 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.667 6.104 -4.499 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.411 5.262 -4.219 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.088 4.868 -2.542 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.704 3.365 -5.862 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.868 0.021 -3.741 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.337 0.836 -5.851 1.00 0.00 H new ATOM 201 N CYS A 17 -3.109 3.514 -3.039 1.00 0.00 N ATOM 202 CA CYS A 17 -4.146 2.473 -3.294 1.00 0.00 C ATOM 203 C CYS A 17 -5.542 3.092 -3.202 1.00 0.00 C ATOM 204 O CYS A 17 -6.360 2.926 -4.084 1.00 0.00 O ATOM 205 CB CYS A 17 -4.016 1.358 -2.256 1.00 0.00 C ATOM 206 SG CYS A 17 -3.133 -0.043 -2.986 1.00 0.00 S ATOM 0 H CYS A 17 -2.716 3.516 -2.098 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.001 2.063 -4.293 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.480 1.723 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.004 1.044 -1.918 1.00 0.00 H new ATOM 211 N LYS A 18 -5.826 3.800 -2.144 1.00 0.00 N ATOM 212 CA LYS A 18 -7.174 4.418 -2.012 1.00 0.00 C ATOM 213 C LYS A 18 -7.549 5.079 -3.337 1.00 0.00 C ATOM 214 O LYS A 18 -8.699 5.127 -3.717 1.00 0.00 O ATOM 215 CB LYS A 18 -7.156 5.471 -0.902 1.00 0.00 C ATOM 216 CG LYS A 18 -8.550 6.089 -0.766 1.00 0.00 C ATOM 217 CD LYS A 18 -8.899 6.241 0.716 1.00 0.00 C ATOM 218 CE LYS A 18 -8.514 7.643 1.189 1.00 0.00 C ATOM 219 NZ LYS A 18 -7.441 7.543 2.218 1.00 0.00 N ATOM 0 H LYS A 18 -5.186 3.976 -1.369 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.905 3.650 -1.761 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.854 5.016 0.041 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.424 6.245 -1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.578 7.061 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.289 5.459 -1.262 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.965 6.074 0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.372 5.490 1.304 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.169 8.241 0.345 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.385 8.150 1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.108 8.496 2.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.817 7.076 3.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.648 6.987 1.840 1.00 0.00 H new ATOM 233 N LYS A 19 -6.581 5.584 -4.045 1.00 0.00 N ATOM 234 CA LYS A 19 -6.880 6.237 -5.348 1.00 0.00 C ATOM 235 C LYS A 19 -7.089 5.166 -6.419 1.00 0.00 C ATOM 236 O LYS A 19 -8.000 5.243 -7.219 1.00 0.00 O ATOM 237 CB LYS A 19 -5.707 7.133 -5.747 1.00 0.00 C ATOM 238 CG LYS A 19 -5.971 7.730 -7.129 1.00 0.00 C ATOM 239 CD LYS A 19 -4.914 7.226 -8.114 1.00 0.00 C ATOM 240 CE LYS A 19 -4.186 8.420 -8.734 1.00 0.00 C ATOM 241 NZ LYS A 19 -2.973 7.942 -9.454 1.00 0.00 N ATOM 0 H LYS A 19 -5.596 5.573 -3.779 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.784 6.839 -5.255 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.577 7.929 -5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.782 6.556 -5.759 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.967 7.450 -7.473 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.946 8.818 -7.077 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.203 6.579 -7.601 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.384 6.628 -8.894 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.848 8.945 -9.423 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.905 9.131 -7.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.477 8.753 -9.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.340 7.459 -8.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.254 7.279 -10.205 1.00 0.00 H new ATOM 255 N GLU A 20 -6.249 4.168 -6.444 1.00 0.00 N ATOM 256 CA GLU A 20 -6.394 3.094 -7.468 1.00 0.00 C ATOM 257 C GLU A 20 -7.777 2.443 -7.353 1.00 0.00 C ATOM 258 O GLU A 20 -8.261 1.834 -8.287 1.00 0.00 O ATOM 259 CB GLU A 20 -5.313 2.035 -7.248 1.00 0.00 C ATOM 260 CG GLU A 20 -4.593 1.758 -8.569 1.00 0.00 C ATOM 261 CD GLU A 20 -5.438 0.807 -9.418 1.00 0.00 C ATOM 262 OE1 GLU A 20 -5.784 -0.251 -8.919 1.00 0.00 O ATOM 263 OE2 GLU A 20 -5.726 1.153 -10.552 1.00 0.00 O ATOM 0 H GLU A 20 -5.468 4.049 -5.799 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.286 3.529 -8.461 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.600 2.378 -6.498 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.760 1.117 -6.866 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.425 2.691 -9.107 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.614 1.319 -8.377 1.00 0.00 H new ATOM 270 N THR A 21 -8.420 2.560 -6.222 1.00 0.00 N ATOM 271 CA THR A 21 -9.768 1.938 -6.070 1.00 0.00 C ATOM 272 C THR A 21 -10.618 2.746 -5.082 1.00 0.00 C ATOM 273 O THR A 21 -11.739 3.112 -5.375 1.00 0.00 O ATOM 274 CB THR A 21 -9.617 0.503 -5.554 1.00 0.00 C ATOM 275 OG1 THR A 21 -10.812 0.113 -4.893 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.442 0.422 -4.577 1.00 0.00 C ATOM 0 H THR A 21 -8.073 3.056 -5.401 1.00 0.00 H new ATOM 0 HA THR A 21 -10.262 1.930 -7.041 1.00 0.00 H new ATOM 0 HB THR A 21 -9.428 -0.164 -6.395 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.719 -0.805 -4.563 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.340 -0.601 -4.214 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.525 0.719 -5.085 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.623 1.090 -3.735 1.00 0.00 H new ATOM 284 N GLY A 22 -10.104 3.019 -3.913 1.00 0.00 N ATOM 285 CA GLY A 22 -10.901 3.795 -2.915 1.00 0.00 C ATOM 286 C GLY A 22 -10.717 3.184 -1.524 1.00 0.00 C ATOM 287 O GLY A 22 -11.176 3.718 -0.534 1.00 0.00 O ATOM 0 H GLY A 22 -9.172 2.741 -3.605 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.582 4.837 -2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.956 3.786 -3.191 1.00 0.00 H new ATOM 291 N TYR A 23 -10.050 2.066 -1.440 1.00 0.00 N ATOM 292 CA TYR A 23 -9.842 1.420 -0.116 1.00 0.00 C ATOM 293 C TYR A 23 -8.460 1.800 0.435 1.00 0.00 C ATOM 294 O TYR A 23 -7.453 1.489 -0.169 1.00 0.00 O ATOM 295 CB TYR A 23 -9.910 -0.098 -0.283 1.00 0.00 C ATOM 296 CG TYR A 23 -11.321 -0.569 -0.025 1.00 0.00 C ATOM 297 CD1 TYR A 23 -12.403 0.124 -0.580 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.547 -1.698 0.772 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.711 -0.311 -0.339 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.856 -2.134 1.012 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.938 -1.441 0.457 1.00 0.00 C ATOM 302 OH TYR A 23 -15.228 -1.869 0.694 1.00 0.00 O ATOM 0 H TYR A 23 -9.640 1.572 -2.233 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.615 1.756 0.575 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.600 -0.378 -1.290 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.221 -0.582 0.409 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.228 0.995 -1.194 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.712 -2.232 1.201 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.546 0.225 -0.767 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.031 -3.005 1.626 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.209 -2.666 1.264 1.00 0.00 H new ATOM 312 N PRO A 24 -8.450 2.451 1.573 1.00 0.00 N ATOM 313 CA PRO A 24 -7.201 2.870 2.230 1.00 0.00 C ATOM 314 C PRO A 24 -6.570 1.678 2.952 1.00 0.00 C ATOM 315 O PRO A 24 -5.401 1.684 3.282 1.00 0.00 O ATOM 316 CB PRO A 24 -7.658 3.930 3.235 1.00 0.00 C ATOM 317 CG PRO A 24 -9.158 3.659 3.500 1.00 0.00 C ATOM 318 CD PRO A 24 -9.674 2.832 2.307 1.00 0.00 C ATOM 0 HA PRO A 24 -6.452 3.248 1.534 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.082 3.864 4.158 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.509 4.934 2.837 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.294 3.116 4.435 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.710 4.594 3.591 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.228 1.954 2.641 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.349 3.415 1.680 1.00 0.00 H new ATOM 326 N ASN A 25 -7.342 0.656 3.201 1.00 0.00 N ATOM 327 CA ASN A 25 -6.797 -0.536 3.904 1.00 0.00 C ATOM 328 C ASN A 25 -5.675 -1.154 3.072 1.00 0.00 C ATOM 329 O ASN A 25 -5.905 -2.000 2.231 1.00 0.00 O ATOM 330 CB ASN A 25 -7.912 -1.564 4.106 1.00 0.00 C ATOM 331 CG ASN A 25 -9.126 -0.885 4.743 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.126 -0.599 5.924 1.00 0.00 O ATOM 333 ND2 ASN A 25 -10.168 -0.613 4.005 1.00 0.00 N ATOM 0 H ASN A 25 -8.328 0.596 2.947 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.402 -0.235 4.874 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.190 -2.006 3.150 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.561 -2.376 4.743 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.983 -0.160 4.420 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.168 -0.853 3.014 1.00 0.00 H new ATOM 340 N ALA A 26 -4.462 -0.738 3.302 1.00 0.00 N ATOM 341 CA ALA A 26 -3.321 -1.300 2.531 1.00 0.00 C ATOM 342 C ALA A 26 -2.122 -1.470 3.466 1.00 0.00 C ATOM 343 O ALA A 26 -2.006 -0.792 4.466 1.00 0.00 O ATOM 344 CB ALA A 26 -2.954 -0.346 1.394 1.00 0.00 C ATOM 0 H ALA A 26 -4.211 -0.031 3.993 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.600 -2.267 2.112 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.118 -0.758 0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.812 -0.221 0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.670 0.622 1.808 1.00 0.00 H new ATOM 350 N LYS A 27 -1.230 -2.372 3.155 1.00 0.00 N ATOM 351 CA LYS A 27 -0.047 -2.577 4.038 1.00 0.00 C ATOM 352 C LYS A 27 1.241 -2.440 3.222 1.00 0.00 C ATOM 353 O LYS A 27 1.476 -3.176 2.286 1.00 0.00 O ATOM 354 CB LYS A 27 -0.108 -3.972 4.665 1.00 0.00 C ATOM 355 CG LYS A 27 -0.814 -4.936 3.710 1.00 0.00 C ATOM 356 CD LYS A 27 -0.927 -6.314 4.365 1.00 0.00 C ATOM 357 CE LYS A 27 0.474 -6.879 4.608 1.00 0.00 C ATOM 358 NZ LYS A 27 0.482 -8.338 4.302 1.00 0.00 N ATOM 0 H LYS A 27 -1.269 -2.973 2.332 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.056 -1.824 4.826 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.899 -4.329 4.879 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.640 -3.931 5.615 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.806 -4.557 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.258 -5.011 2.775 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.468 -6.237 5.308 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.496 -6.987 3.724 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.200 -6.361 3.981 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.770 -6.712 5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.434 -8.722 4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.200 -8.826 4.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.217 -8.486 3.307 1.00 0.00 H new ATOM 372 N CYS A 28 2.078 -1.502 3.575 1.00 0.00 N ATOM 373 CA CYS A 28 3.353 -1.314 2.828 1.00 0.00 C ATOM 374 C CYS A 28 4.501 -1.941 3.621 1.00 0.00 C ATOM 375 O CYS A 28 5.109 -1.305 4.458 1.00 0.00 O ATOM 376 CB CYS A 28 3.616 0.182 2.645 1.00 0.00 C ATOM 377 SG CYS A 28 5.286 0.429 1.990 1.00 0.00 S ATOM 0 H CYS A 28 1.932 -0.856 4.351 1.00 0.00 H new ATOM 0 HA CYS A 28 3.281 -1.793 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.880 0.610 1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.508 0.700 3.598 1.00 0.00 H new ATOM 382 N MET A 29 4.801 -3.187 3.371 1.00 0.00 N ATOM 383 CA MET A 29 5.907 -3.848 4.119 1.00 0.00 C ATOM 384 C MET A 29 6.895 -4.483 3.138 1.00 0.00 C ATOM 385 O MET A 29 6.510 -5.099 2.164 1.00 0.00 O ATOM 386 CB MET A 29 5.325 -4.932 5.029 1.00 0.00 C ATOM 387 CG MET A 29 5.681 -4.619 6.484 1.00 0.00 C ATOM 388 SD MET A 29 4.196 -4.755 7.509 1.00 0.00 S ATOM 389 CE MET A 29 4.141 -6.562 7.581 1.00 0.00 C ATOM 0 H MET A 29 4.329 -3.774 2.683 1.00 0.00 H new ATOM 0 HA MET A 29 6.430 -3.104 4.720 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.243 -4.980 4.910 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.720 -5.908 4.748 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.446 -5.309 6.839 1.00 0.00 H new ATOM 0 HG3 MET A 29 6.098 -3.615 6.560 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.294 -6.876 8.192 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.030 -6.963 6.574 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.065 -6.937 8.021 1.00 0.00 H new ATOM 399 N ASN A 30 8.168 -4.340 3.393 1.00 0.00 N ATOM 400 CA ASN A 30 9.186 -4.935 2.481 1.00 0.00 C ATOM 401 C ASN A 30 8.989 -4.390 1.066 1.00 0.00 C ATOM 402 O ASN A 30 8.857 -5.138 0.117 1.00 0.00 O ATOM 403 CB ASN A 30 9.034 -6.457 2.467 1.00 0.00 C ATOM 404 CG ASN A 30 10.374 -7.109 2.814 1.00 0.00 C ATOM 405 OD1 ASN A 30 11.062 -6.668 3.713 1.00 0.00 O ATOM 406 ND2 ASN A 30 10.777 -8.147 2.133 1.00 0.00 N ATOM 0 H ASN A 30 8.547 -3.836 4.195 1.00 0.00 H new ATOM 0 HA ASN A 30 10.183 -4.673 2.834 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.272 -6.763 3.184 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.699 -6.790 1.485 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.669 -8.588 2.356 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.199 -8.517 1.378 1.00 0.00 H new ATOM 413 N ARG A 31 8.970 -3.095 0.914 1.00 0.00 N ATOM 414 CA ARG A 31 8.784 -2.507 -0.443 1.00 0.00 C ATOM 415 C ARG A 31 7.677 -3.263 -1.182 1.00 0.00 C ATOM 416 O ARG A 31 7.685 -3.366 -2.393 1.00 0.00 O ATOM 417 CB ARG A 31 10.092 -2.624 -1.230 1.00 0.00 C ATOM 418 CG ARG A 31 10.880 -1.319 -1.116 1.00 0.00 C ATOM 419 CD ARG A 31 11.902 -1.238 -2.251 1.00 0.00 C ATOM 420 NE ARG A 31 11.471 -0.208 -3.237 1.00 0.00 N ATOM 421 CZ ARG A 31 12.143 -0.042 -4.343 1.00 0.00 C ATOM 422 NH1 ARG A 31 13.223 0.692 -4.346 1.00 0.00 N ATOM 423 NH2 ARG A 31 11.737 -0.610 -5.444 1.00 0.00 N ATOM 0 H ARG A 31 9.075 -2.418 1.670 1.00 0.00 H new ATOM 0 HA ARG A 31 8.506 -1.457 -0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.686 -3.453 -0.846 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.880 -2.842 -2.277 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.202 -0.467 -1.162 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.387 -1.271 -0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.885 -0.986 -1.852 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.996 -2.208 -2.740 1.00 0.00 H new ATOM 0 HE ARG A 31 10.650 0.368 -3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.541 1.135 -3.484 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.749 0.822 -5.210 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.894 -1.184 -5.441 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.262 -0.480 -6.309 1.00 0.00 H new ATOM 437 N LYS A 32 6.724 -3.794 -0.465 1.00 0.00 N ATOM 438 CA LYS A 32 5.623 -4.546 -1.131 1.00 0.00 C ATOM 439 C LYS A 32 4.271 -4.051 -0.611 1.00 0.00 C ATOM 440 O LYS A 32 3.906 -4.291 0.524 1.00 0.00 O ATOM 441 CB LYS A 32 5.769 -6.038 -0.831 1.00 0.00 C ATOM 442 CG LYS A 32 5.816 -6.823 -2.145 1.00 0.00 C ATOM 443 CD LYS A 32 4.444 -7.444 -2.418 1.00 0.00 C ATOM 444 CE LYS A 32 3.843 -6.823 -3.679 1.00 0.00 C ATOM 445 NZ LYS A 32 4.300 -7.586 -4.874 1.00 0.00 N ATOM 0 H LYS A 32 6.660 -3.740 0.552 1.00 0.00 H new ATOM 0 HA LYS A 32 5.677 -4.384 -2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.678 -6.217 -0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.933 -6.380 -0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.098 -6.163 -2.965 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.575 -7.603 -2.088 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.540 -8.523 -2.542 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.783 -7.278 -1.568 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.755 -6.836 -3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.146 -5.779 -3.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.892 -7.164 -5.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.338 -7.552 -4.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.990 -8.575 -4.793 1.00 0.00 H new ATOM 459 N CYS A 33 3.524 -3.369 -1.434 1.00 0.00 N ATOM 460 CA CYS A 33 2.193 -2.863 -0.995 1.00 0.00 C ATOM 461 C CYS A 33 1.118 -3.919 -1.263 1.00 0.00 C ATOM 462 O CYS A 33 1.010 -4.449 -2.350 1.00 0.00 O ATOM 463 CB CYS A 33 1.848 -1.589 -1.767 1.00 0.00 C ATOM 464 SG CYS A 33 2.140 -0.142 -0.720 1.00 0.00 S ATOM 0 H CYS A 33 3.779 -3.140 -2.395 1.00 0.00 H new ATOM 0 HA CYS A 33 2.231 -2.648 0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.455 -1.524 -2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.806 -1.616 -2.084 1.00 0.00 H new ATOM 469 N LYS A 34 0.315 -4.214 -0.279 1.00 0.00 N ATOM 470 CA LYS A 34 -0.766 -5.220 -0.466 1.00 0.00 C ATOM 471 C LYS A 34 -2.082 -4.622 0.034 1.00 0.00 C ATOM 472 O LYS A 34 -2.383 -4.657 1.212 1.00 0.00 O ATOM 473 CB LYS A 34 -0.441 -6.486 0.330 1.00 0.00 C ATOM 474 CG LYS A 34 -1.147 -7.685 -0.306 1.00 0.00 C ATOM 475 CD LYS A 34 -0.494 -8.006 -1.650 1.00 0.00 C ATOM 476 CE LYS A 34 -1.532 -7.876 -2.768 1.00 0.00 C ATOM 477 NZ LYS A 34 -1.206 -6.691 -3.611 1.00 0.00 N ATOM 0 H LYS A 34 0.362 -3.799 0.652 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.851 -5.480 -1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.636 -6.652 0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.761 -6.369 1.365 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.087 -8.549 0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.205 -7.465 -0.447 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.339 -7.327 -1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.085 -9.016 -1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.540 -8.779 -3.378 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.530 -7.770 -2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.372 -6.921 -4.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.811 -5.891 -3.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.208 -6.433 -3.476 1.00 0.00 H new ATOM 491 N CYS A 35 -2.860 -4.058 -0.848 1.00 0.00 N ATOM 492 CA CYS A 35 -4.148 -3.445 -0.421 1.00 0.00 C ATOM 493 C CYS A 35 -5.295 -4.421 -0.684 1.00 0.00 C ATOM 494 O CYS A 35 -5.251 -5.213 -1.605 1.00 0.00 O ATOM 495 CB CYS A 35 -4.381 -2.153 -1.207 1.00 0.00 C ATOM 496 SG CYS A 35 -2.806 -1.288 -1.429 1.00 0.00 S ATOM 0 H CYS A 35 -2.659 -3.995 -1.846 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.107 -3.220 0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.823 -2.380 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.087 -1.514 -0.676 1.00 0.00 H new ATOM 501 N PHE A 36 -6.320 -4.372 0.121 1.00 0.00 N ATOM 502 CA PHE A 36 -7.470 -5.295 -0.081 1.00 0.00 C ATOM 503 C PHE A 36 -8.379 -4.738 -1.177 1.00 0.00 C ATOM 504 O PHE A 36 -8.452 -5.272 -2.267 1.00 0.00 O ATOM 505 CB PHE A 36 -8.255 -5.422 1.228 1.00 0.00 C ATOM 506 CG PHE A 36 -7.344 -5.943 2.313 1.00 0.00 C ATOM 507 CD1 PHE A 36 -6.657 -7.150 2.132 1.00 0.00 C ATOM 508 CD2 PHE A 36 -7.184 -5.219 3.502 1.00 0.00 C ATOM 509 CE1 PHE A 36 -5.812 -7.633 3.138 1.00 0.00 C ATOM 510 CE2 PHE A 36 -6.339 -5.702 4.508 1.00 0.00 C ATOM 511 CZ PHE A 36 -5.653 -6.910 4.326 1.00 0.00 C ATOM 0 H PHE A 36 -6.410 -3.732 0.910 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.105 -6.278 -0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.663 -4.453 1.515 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.101 -6.097 1.093 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.779 -7.708 1.216 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.713 -4.288 3.642 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.283 -8.564 2.998 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.216 -5.144 5.424 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.002 -7.283 5.102 1.00 0.00 H new ATOM 521 N GLY A 37 -9.068 -3.667 -0.898 1.00 0.00 N ATOM 522 CA GLY A 37 -9.969 -3.068 -1.925 1.00 0.00 C ATOM 523 C GLY A 37 -11.248 -3.898 -2.047 1.00 0.00 C ATOM 524 O GLY A 37 -12.148 -3.560 -2.791 1.00 0.00 O ATOM 0 H GLY A 37 -9.047 -3.179 -0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.216 -2.043 -1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.460 -3.026 -2.888 1.00 0.00 H new ATOM 528 N ARG A 38 -11.342 -4.981 -1.327 1.00 0.00 N ATOM 529 CA ARG A 38 -12.565 -5.825 -1.408 1.00 0.00 C ATOM 530 C ARG A 38 -13.581 -5.353 -0.366 1.00 0.00 C ATOM 531 O ARG A 38 -13.296 -5.483 0.813 1.00 0.00 O ATOM 532 CB ARG A 38 -12.195 -7.284 -1.139 1.00 0.00 C ATOM 533 CG ARG A 38 -13.348 -8.193 -1.569 1.00 0.00 C ATOM 534 CD ARG A 38 -12.901 -9.067 -2.743 1.00 0.00 C ATOM 535 NE ARG A 38 -14.051 -9.884 -3.223 1.00 0.00 N ATOM 536 CZ ARG A 38 -14.855 -10.450 -2.364 1.00 0.00 C ATOM 537 NH1 ARG A 38 -14.371 -11.022 -1.296 1.00 0.00 N ATOM 538 NH2 ARG A 38 -16.143 -10.442 -2.574 1.00 0.00 N ATOM 539 OXT ARG A 38 -14.628 -4.867 -0.765 1.00 0.00 O ATOM 0 H ARG A 38 -10.624 -5.318 -0.686 1.00 0.00 H new ATOM 0 HA ARG A 38 -13.001 -5.739 -2.403 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.289 -7.546 -1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.982 -7.426 -0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -13.661 -8.820 -0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -14.210 -7.592 -1.857 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -12.523 -8.442 -3.552 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.083 -9.718 -2.434 1.00 0.00 H new ATOM 0 HE ARG A 38 -14.210 -10.001 -4.224 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.364 -11.027 -1.132 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.999 -11.464 -0.625 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -16.521 -9.994 -3.409 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -16.772 -10.884 -1.903 1.00 0.00 H new TER 553 ARG A 38