USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 252 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 8 SER OG : rot 92:sc= 1.78 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.71 K(o=3.5,f=-5.4!) USER MOD Single : A 3 THR OG1 : rot -73:sc= 0.698 USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0781) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0134 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0773 USER MOD Single : A 25 ASN : amide:sc= -0.25 X(o=-0.25,f=-0.5) USER MOD Single : A 30 ASN : amide:sc= -0.0451 K(o=-0.045,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -7.147 2.155 -4.487 1.00 0.00 N ATOM 28 CA PRO A 2 -6.284 1.135 -5.058 1.00 0.00 C ATOM 29 C PRO A 2 -5.222 1.759 -5.964 1.00 0.00 C ATOM 30 O PRO A 2 -5.419 2.851 -6.496 1.00 0.00 O ATOM 31 CB PRO A 2 -7.222 0.196 -5.799 1.00 0.00 C ATOM 32 CG PRO A 2 -8.510 0.975 -6.008 1.00 0.00 C ATOM 33 CD PRO A 2 -8.467 2.200 -5.110 1.00 0.00 C ATOM 0 HA PRO A 2 -5.716 0.593 -4.302 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.793 -0.113 -6.752 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.403 -0.711 -5.222 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.612 1.271 -7.052 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.374 0.355 -5.767 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.603 3.117 -5.684 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.259 2.171 -4.362 1.00 0.00 H new ATOM 41 N THR A 3 -4.119 1.040 -6.113 1.00 0.00 N ATOM 42 CA THR A 3 -2.977 1.563 -6.844 1.00 0.00 C ATOM 43 C THR A 3 -2.453 0.519 -7.832 1.00 0.00 C ATOM 44 O THR A 3 -3.133 -0.466 -8.119 1.00 0.00 O ATOM 45 CB THR A 3 -1.930 2.014 -5.825 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.466 0.800 -5.241 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.546 2.780 -4.652 1.00 0.00 C ATOM 0 H THR A 3 -3.992 0.099 -5.740 1.00 0.00 H new ATOM 0 HA THR A 3 -3.256 2.426 -7.449 1.00 0.00 H new ATOM 0 HB THR A 3 -1.190 2.642 -6.321 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.157 0.437 -4.649 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.760 3.077 -3.958 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.055 3.668 -5.025 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.262 2.141 -4.136 1.00 0.00 H new ATOM 55 N ASP A 4 -1.249 0.769 -8.325 1.00 0.00 N ATOM 56 CA ASP A 4 -0.671 -0.077 -9.354 1.00 0.00 C ATOM 57 C ASP A 4 0.277 -1.088 -8.706 1.00 0.00 C ATOM 58 O ASP A 4 0.758 -2.006 -9.367 1.00 0.00 O ATOM 59 CB ASP A 4 0.135 0.749 -10.358 1.00 0.00 C ATOM 60 CG ASP A 4 1.375 1.436 -9.783 1.00 0.00 C ATOM 61 OD1 ASP A 4 1.272 2.425 -9.042 1.00 0.00 O ATOM 62 OD2 ASP A 4 2.500 0.908 -10.130 1.00 0.00 O ATOM 0 H ASP A 4 -0.658 1.546 -8.030 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.487 -0.580 -9.873 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.445 0.098 -11.175 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.517 1.510 -10.787 1.00 0.00 H new ATOM 68 N ILE A 5 0.517 -0.884 -7.419 1.00 0.00 N ATOM 69 CA ILE A 5 1.583 -1.595 -6.734 1.00 0.00 C ATOM 70 C ILE A 5 1.088 -2.987 -6.336 1.00 0.00 C ATOM 71 O ILE A 5 0.151 -3.115 -5.549 1.00 0.00 O ATOM 72 CB ILE A 5 2.110 -0.770 -5.557 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.567 0.615 -6.021 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.216 -1.520 -4.814 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.933 1.499 -4.827 1.00 0.00 C ATOM 0 H ILE A 5 -0.009 -0.236 -6.832 1.00 0.00 H new ATOM 0 HA ILE A 5 2.434 -1.736 -7.400 1.00 0.00 H new ATOM 0 HB ILE A 5 1.293 -0.620 -4.851 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.428 0.515 -6.682 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.774 1.089 -6.600 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.573 -0.912 -3.983 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.823 -2.462 -4.432 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.041 -1.721 -5.497 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.254 2.478 -5.184 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.063 1.616 -4.181 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.743 1.034 -4.265 1.00 0.00 H new ATOM 87 N LYS A 6 1.738 -3.996 -6.897 1.00 0.00 N ATOM 88 CA LYS A 6 1.428 -5.372 -6.550 1.00 0.00 C ATOM 89 C LYS A 6 2.115 -5.726 -5.228 1.00 0.00 C ATOM 90 O LYS A 6 3.217 -5.256 -4.951 1.00 0.00 O ATOM 91 CB LYS A 6 1.793 -6.311 -7.702 1.00 0.00 C ATOM 92 CG LYS A 6 1.097 -7.664 -7.547 1.00 0.00 C ATOM 93 CD LYS A 6 1.445 -8.595 -8.709 1.00 0.00 C ATOM 94 CE LYS A 6 0.563 -9.846 -8.694 1.00 0.00 C ATOM 95 NZ LYS A 6 0.800 -10.632 -7.463 1.00 0.00 N ATOM 0 H LYS A 6 2.479 -3.888 -7.590 1.00 0.00 H new ATOM 0 HA LYS A 6 0.356 -5.494 -6.397 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.507 -5.857 -8.651 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.873 -6.455 -7.731 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.395 -8.125 -6.605 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.018 -7.519 -7.503 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.317 -8.067 -9.654 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.494 -8.885 -8.646 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.487 -9.559 -8.753 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.775 -10.459 -9.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.313 -11.548 -7.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.821 -10.792 -7.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.433 -10.110 -6.642 1.00 0.00 H new ATOM 109 N CYS A 7 1.433 -6.552 -4.447 1.00 0.00 N ATOM 110 CA CYS A 7 1.935 -6.928 -3.137 1.00 0.00 C ATOM 111 C CYS A 7 1.391 -8.316 -2.794 1.00 0.00 C ATOM 112 O CYS A 7 0.382 -8.745 -3.350 1.00 0.00 O ATOM 113 CB CYS A 7 1.570 -5.892 -2.072 1.00 0.00 C ATOM 114 SG CYS A 7 -0.200 -5.430 -2.027 1.00 0.00 S ATOM 0 H CYS A 7 0.537 -6.971 -4.697 1.00 0.00 H new ATOM 0 HA CYS A 7 3.024 -6.961 -3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.855 -6.281 -1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.162 -4.993 -2.242 1.00 0.00 H new ATOM 119 N SER A 8 2.083 -8.979 -1.880 1.00 0.00 N ATOM 120 CA SER A 8 1.597 -10.237 -1.339 1.00 0.00 C ATOM 121 C SER A 8 0.998 -10.014 0.050 1.00 0.00 C ATOM 122 O SER A 8 0.198 -10.820 0.522 1.00 0.00 O ATOM 123 CB SER A 8 2.717 -11.278 -1.274 1.00 0.00 C ATOM 124 OG SER A 8 3.737 -10.906 -0.349 1.00 0.00 O ATOM 0 H SER A 8 2.977 -8.669 -1.500 1.00 0.00 H new ATOM 0 HA SER A 8 0.822 -10.618 -2.004 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.300 -12.243 -0.985 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.154 -11.403 -2.265 1.00 0.00 H new ATOM 0 HG SER A 8 3.537 -11.290 0.530 1.00 0.00 H new ATOM 130 N GLU A 9 1.408 -8.914 0.666 1.00 0.00 N ATOM 131 CA GLU A 9 1.119 -8.694 2.073 1.00 0.00 C ATOM 132 C GLU A 9 1.063 -7.194 2.374 1.00 0.00 C ATOM 133 O GLU A 9 1.573 -6.383 1.603 1.00 0.00 O ATOM 134 CB GLU A 9 2.150 -9.393 2.961 1.00 0.00 C ATOM 135 CG GLU A 9 1.667 -10.785 3.371 1.00 0.00 C ATOM 136 CD GLU A 9 2.672 -11.860 2.953 1.00 0.00 C ATOM 137 OE1 GLU A 9 3.499 -12.287 3.772 1.00 0.00 O ATOM 138 OE2 GLU A 9 2.574 -12.252 1.728 1.00 0.00 O ATOM 0 H GLU A 9 1.937 -8.167 0.217 1.00 0.00 H new ATOM 0 HA GLU A 9 0.144 -9.127 2.296 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.098 -9.475 2.429 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.336 -8.792 3.851 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.520 -10.819 4.451 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.700 -10.988 2.911 1.00 0.00 H new ATOM 146 N SER A 10 0.439 -6.872 3.498 1.00 0.00 N ATOM 147 CA SER A 10 0.012 -5.506 3.751 1.00 0.00 C ATOM 148 C SER A 10 1.197 -4.670 4.238 1.00 0.00 C ATOM 149 O SER A 10 1.279 -3.477 3.951 1.00 0.00 O ATOM 150 CB SER A 10 -1.123 -5.465 4.775 1.00 0.00 C ATOM 151 OG SER A 10 -2.280 -6.162 4.319 1.00 0.00 O ATOM 0 H SER A 10 0.219 -7.533 4.243 1.00 0.00 H new ATOM 0 HA SER A 10 -0.362 -5.086 2.818 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.781 -5.904 5.712 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.384 -4.428 4.985 1.00 0.00 H new ATOM 0 HG SER A 10 -2.981 -6.114 5.002 1.00 0.00 H new ATOM 157 N TYR A 11 2.085 -5.329 4.969 1.00 0.00 N ATOM 158 CA TYR A 11 3.229 -4.647 5.551 1.00 0.00 C ATOM 159 C TYR A 11 4.239 -4.254 4.473 1.00 0.00 C ATOM 160 O TYR A 11 5.171 -3.494 4.737 1.00 0.00 O ATOM 161 CB TYR A 11 3.879 -5.653 6.501 1.00 0.00 C ATOM 162 CG TYR A 11 4.676 -6.751 5.795 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.957 -6.496 5.349 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.114 -7.997 5.603 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.707 -7.530 4.685 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.864 -9.030 4.938 1.00 0.00 C ATOM 167 CZ TYR A 11 6.124 -8.746 4.512 1.00 0.00 C ATOM 168 OH TYR A 11 6.833 -9.722 3.883 1.00 0.00 O ATOM 0 H TYR A 11 2.035 -6.327 5.171 1.00 0.00 H new ATOM 0 HA TYR A 11 2.916 -3.735 6.059 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.541 -5.118 7.182 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.103 -6.116 7.110 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.397 -5.521 5.498 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.112 -8.197 5.952 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.711 -7.344 4.332 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.436 -10.009 4.781 1.00 0.00 H new ATOM 0 HH TYR A 11 6.292 -10.537 3.831 1.00 0.00 H new ATOM 178 N GLN A 12 4.023 -4.788 3.280 1.00 0.00 N ATOM 179 CA GLN A 12 4.804 -4.382 2.125 1.00 0.00 C ATOM 180 C GLN A 12 4.341 -3.011 1.627 1.00 0.00 C ATOM 181 O GLN A 12 5.132 -2.248 1.073 1.00 0.00 O ATOM 182 CB GLN A 12 4.720 -5.427 1.011 1.00 0.00 C ATOM 183 CG GLN A 12 5.261 -6.777 1.484 1.00 0.00 C ATOM 184 CD GLN A 12 4.871 -7.894 0.514 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.138 -7.695 -0.442 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.401 -9.078 0.810 1.00 0.00 N ATOM 0 H GLN A 12 3.317 -5.499 3.089 1.00 0.00 H new ATOM 0 HA GLN A 12 5.849 -4.304 2.426 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.684 -5.539 0.690 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.288 -5.087 0.145 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.346 -6.728 1.570 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.872 -7.001 2.477 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.007 -9.176 1.625 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.202 -9.887 0.222 1.00 0.00 H new ATOM 195 N CYS A 13 3.062 -2.740 1.842 1.00 0.00 N ATOM 196 CA CYS A 13 2.437 -1.568 1.252 1.00 0.00 C ATOM 197 C CYS A 13 2.693 -0.372 2.173 1.00 0.00 C ATOM 198 O CYS A 13 2.959 0.732 1.702 1.00 0.00 O ATOM 199 CB CYS A 13 0.943 -1.789 1.007 1.00 0.00 C ATOM 200 SG CYS A 13 0.547 -3.175 -0.120 1.00 0.00 S ATOM 0 H CYS A 13 2.442 -3.311 2.416 1.00 0.00 H new ATOM 0 HA CYS A 13 2.875 -1.372 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.455 -1.967 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.517 -0.873 0.597 1.00 0.00 H new ATOM 205 N PHE A 14 2.604 -0.634 3.469 1.00 0.00 N ATOM 206 CA PHE A 14 2.425 0.434 4.437 1.00 0.00 C ATOM 207 C PHE A 14 3.539 1.476 4.316 1.00 0.00 C ATOM 208 O PHE A 14 3.272 2.677 4.309 1.00 0.00 O ATOM 209 CB PHE A 14 2.489 -0.205 5.826 1.00 0.00 C ATOM 210 CG PHE A 14 3.310 0.592 6.841 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.971 1.878 7.130 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.379 0.017 7.454 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.733 2.618 8.072 1.00 0.00 C ATOM 214 CE2 PHE A 14 5.141 0.758 8.396 1.00 0.00 C ATOM 215 CZ PHE A 14 4.802 2.043 8.685 1.00 0.00 C ATOM 0 H PHE A 14 2.653 -1.570 3.871 1.00 0.00 H new ATOM 0 HA PHE A 14 1.473 0.937 4.264 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.475 -0.323 6.207 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.914 -1.205 5.735 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.123 2.335 6.643 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.649 -1.003 7.224 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.463 3.638 8.302 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.990 0.301 8.883 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.382 2.607 9.401 1.00 0.00 H new ATOM 225 N PRO A 15 4.796 0.965 4.222 1.00 0.00 N ATOM 226 CA PRO A 15 5.953 1.838 4.132 1.00 0.00 C ATOM 227 C PRO A 15 6.065 2.460 2.738 1.00 0.00 C ATOM 228 O PRO A 15 6.572 3.570 2.588 1.00 0.00 O ATOM 229 CB PRO A 15 7.140 0.956 4.485 1.00 0.00 C ATOM 230 CG PRO A 15 6.662 -0.476 4.306 1.00 0.00 C ATOM 231 CD PRO A 15 5.147 -0.452 4.200 1.00 0.00 C ATOM 0 HA PRO A 15 5.890 2.690 4.810 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.991 1.168 3.837 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.468 1.133 5.509 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.100 -0.915 3.410 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.976 -1.091 5.149 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.807 -0.930 3.281 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.684 -0.988 5.029 1.00 0.00 H new ATOM 239 N VAL A 16 5.581 1.716 1.753 1.00 0.00 N ATOM 240 CA VAL A 16 5.635 2.172 0.375 1.00 0.00 C ATOM 241 C VAL A 16 4.668 3.343 0.191 1.00 0.00 C ATOM 242 O VAL A 16 4.950 4.272 -0.564 1.00 0.00 O ATOM 243 CB VAL A 16 5.348 1.006 -0.573 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.189 1.338 -1.516 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.601 0.619 -1.361 1.00 0.00 C ATOM 0 H VAL A 16 5.150 0.801 1.883 1.00 0.00 H new ATOM 0 HA VAL A 16 6.634 2.534 0.132 1.00 0.00 H new ATOM 0 HB VAL A 16 5.053 0.148 0.031 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.006 0.493 -2.179 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.292 1.542 -0.932 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.443 2.216 -2.110 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.370 -0.212 -2.027 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.939 1.472 -1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.388 0.321 -0.669 1.00 0.00 H new ATOM 255 N CYS A 17 3.549 3.261 0.895 1.00 0.00 N ATOM 256 CA CYS A 17 2.517 4.278 0.781 1.00 0.00 C ATOM 257 C CYS A 17 3.003 5.538 1.500 1.00 0.00 C ATOM 258 O CYS A 17 2.748 6.653 1.048 1.00 0.00 O ATOM 259 CB CYS A 17 1.177 3.787 1.331 1.00 0.00 C ATOM 260 SG CYS A 17 0.439 2.383 0.417 1.00 0.00 S ATOM 0 H CYS A 17 3.334 2.506 1.547 1.00 0.00 H new ATOM 0 HA CYS A 17 2.341 4.506 -0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.313 3.493 2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.471 4.618 1.324 1.00 0.00 H new ATOM 265 N LYS A 18 3.693 5.319 2.610 1.00 0.00 N ATOM 266 CA LYS A 18 4.216 6.422 3.397 1.00 0.00 C ATOM 267 C LYS A 18 5.354 7.096 2.629 1.00 0.00 C ATOM 268 O LYS A 18 5.551 8.305 2.738 1.00 0.00 O ATOM 269 CB LYS A 18 4.616 5.942 4.793 1.00 0.00 C ATOM 270 CG LYS A 18 5.043 7.117 5.676 1.00 0.00 C ATOM 271 CD LYS A 18 5.062 6.716 7.152 1.00 0.00 C ATOM 272 CE LYS A 18 6.135 5.659 7.420 1.00 0.00 C ATOM 273 NZ LYS A 18 6.292 5.438 8.875 1.00 0.00 N ATOM 0 H LYS A 18 3.902 4.393 2.983 1.00 0.00 H new ATOM 0 HA LYS A 18 3.446 7.177 3.554 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.778 5.420 5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.434 5.225 4.715 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.033 7.461 5.376 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.358 7.953 5.531 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.250 7.595 7.769 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.085 6.328 7.440 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.863 4.724 6.931 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.084 5.979 6.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.024 4.718 9.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.573 6.328 9.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.389 5.112 9.276 1.00 0.00 H new ATOM 287 N SER A 19 6.073 6.285 1.867 1.00 0.00 N ATOM 288 CA SER A 19 7.177 6.791 1.069 1.00 0.00 C ATOM 289 C SER A 19 6.641 7.590 -0.119 1.00 0.00 C ATOM 290 O SER A 19 7.057 8.725 -0.346 1.00 0.00 O ATOM 291 CB SER A 19 8.071 5.649 0.580 1.00 0.00 C ATOM 292 OG SER A 19 9.172 6.126 -0.190 1.00 0.00 O ATOM 0 H SER A 19 5.913 5.281 1.785 1.00 0.00 H new ATOM 0 HA SER A 19 7.780 7.447 1.697 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.444 5.088 1.437 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.480 4.958 -0.021 1.00 0.00 H new ATOM 0 HG SER A 19 9.720 5.368 -0.482 1.00 0.00 H new ATOM 298 N ARG A 20 5.724 6.967 -0.846 1.00 0.00 N ATOM 299 CA ARG A 20 5.337 7.470 -2.153 1.00 0.00 C ATOM 300 C ARG A 20 4.280 8.565 -2.008 1.00 0.00 C ATOM 301 O ARG A 20 4.493 9.700 -2.435 1.00 0.00 O ATOM 302 CB ARG A 20 4.782 6.348 -3.032 1.00 0.00 C ATOM 303 CG ARG A 20 4.422 6.869 -4.425 1.00 0.00 C ATOM 304 CD ARG A 20 4.098 5.714 -5.376 1.00 0.00 C ATOM 305 NE ARG A 20 3.472 6.237 -6.611 1.00 0.00 N ATOM 306 CZ ARG A 20 2.921 5.465 -7.558 1.00 0.00 C ATOM 307 NH1 ARG A 20 3.094 4.137 -7.524 1.00 0.00 N ATOM 308 NH2 ARG A 20 2.198 6.023 -8.539 1.00 0.00 N ATOM 0 H ARG A 20 5.238 6.119 -0.554 1.00 0.00 H new ATOM 0 HA ARG A 20 6.228 7.881 -2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.520 5.550 -3.118 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.898 5.916 -2.562 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.565 7.539 -4.356 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.252 7.452 -4.825 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.009 5.169 -5.623 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.426 5.008 -4.888 1.00 0.00 H new ATOM 0 HE ARG A 20 3.459 7.247 -6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.645 3.713 -6.777 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.675 3.549 -8.245 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.068 7.034 -8.564 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.778 5.436 -9.260 1.00 0.00 H new ATOM 322 N PHE A 21 3.161 8.190 -1.406 1.00 0.00 N ATOM 323 CA PHE A 21 1.994 9.053 -1.387 1.00 0.00 C ATOM 324 C PHE A 21 1.954 9.896 -0.111 1.00 0.00 C ATOM 325 O PHE A 21 1.294 10.932 -0.068 1.00 0.00 O ATOM 326 CB PHE A 21 0.764 8.143 -1.421 1.00 0.00 C ATOM 327 CG PHE A 21 0.708 7.217 -2.638 1.00 0.00 C ATOM 328 CD1 PHE A 21 0.689 7.743 -3.892 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.677 5.868 -2.466 1.00 0.00 C ATOM 330 CE1 PHE A 21 0.637 6.883 -5.022 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.625 5.009 -3.595 1.00 0.00 C ATOM 332 CZ PHE A 21 0.606 5.535 -4.849 1.00 0.00 C ATOM 0 H PHE A 21 3.039 7.298 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 21 2.022 9.733 -2.238 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.748 7.537 -0.515 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.133 8.762 -1.406 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.713 8.814 -4.029 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.692 5.450 -1.470 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.622 7.300 -6.018 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.601 3.938 -3.458 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.566 4.881 -5.708 1.00 0.00 H new ATOM 342 N GLY A 22 2.671 9.419 0.897 1.00 0.00 N ATOM 343 CA GLY A 22 2.682 10.086 2.188 1.00 0.00 C ATOM 344 C GLY A 22 1.452 9.703 3.013 1.00 0.00 C ATOM 345 O GLY A 22 1.030 10.455 3.891 1.00 0.00 O ATOM 0 H GLY A 22 3.248 8.579 0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.587 9.818 2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.705 11.166 2.043 1.00 0.00 H new ATOM 349 N LYS A 23 0.912 8.534 2.704 1.00 0.00 N ATOM 350 CA LYS A 23 -0.293 8.066 3.369 1.00 0.00 C ATOM 351 C LYS A 23 0.097 7.238 4.596 1.00 0.00 C ATOM 352 O LYS A 23 1.221 6.747 4.686 1.00 0.00 O ATOM 353 CB LYS A 23 -1.194 7.319 2.384 1.00 0.00 C ATOM 354 CG LYS A 23 -1.910 8.295 1.448 1.00 0.00 C ATOM 355 CD LYS A 23 -2.754 7.545 0.416 1.00 0.00 C ATOM 356 CE LYS A 23 -3.617 8.514 -0.395 1.00 0.00 C ATOM 357 NZ LYS A 23 -4.461 7.773 -1.360 1.00 0.00 N ATOM 0 H LYS A 23 1.286 7.896 2.002 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.883 8.910 3.727 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.598 6.619 1.799 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.929 6.730 2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.547 8.961 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.177 8.920 0.938 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.102 6.985 -0.254 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.392 6.819 0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.248 9.097 0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.979 9.220 -0.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.040 8.445 -1.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.854 7.236 -2.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.083 7.117 -0.845 1.00 0.00 H new ATOM 371 N THR A 24 -0.854 7.108 5.509 1.00 0.00 N ATOM 372 CA THR A 24 -0.550 6.612 6.840 1.00 0.00 C ATOM 373 C THR A 24 -0.316 5.101 6.805 1.00 0.00 C ATOM 374 O THR A 24 0.596 4.595 7.458 1.00 0.00 O ATOM 375 CB THR A 24 -1.692 7.028 7.771 1.00 0.00 C ATOM 376 OG1 THR A 24 -2.870 6.768 7.014 1.00 0.00 O ATOM 377 CG2 THR A 24 -1.729 8.538 8.011 1.00 0.00 C ATOM 0 H THR A 24 -1.836 7.338 5.353 1.00 0.00 H new ATOM 0 HA THR A 24 0.375 7.044 7.222 1.00 0.00 H new ATOM 0 HB THR A 24 -1.590 6.511 8.725 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.659 7.008 7.544 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.557 8.780 8.677 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.791 8.857 8.466 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.865 9.054 7.061 1.00 0.00 H new ATOM 385 N ASN A 25 -1.154 4.422 6.036 1.00 0.00 N ATOM 386 CA ASN A 25 -1.107 2.970 5.977 1.00 0.00 C ATOM 387 C ASN A 25 -1.795 2.494 4.697 1.00 0.00 C ATOM 388 O ASN A 25 -2.513 3.257 4.052 1.00 0.00 O ATOM 389 CB ASN A 25 -1.840 2.346 7.167 1.00 0.00 C ATOM 390 CG ASN A 25 -1.332 0.930 7.441 1.00 0.00 C ATOM 391 OD1 ASN A 25 -1.910 -0.057 7.016 1.00 0.00 O ATOM 392 ND2 ASN A 25 -0.223 0.884 8.173 1.00 0.00 N ATOM 0 H ASN A 25 -1.870 4.850 5.448 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.061 2.666 5.998 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.697 2.965 8.052 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.911 2.320 6.966 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.194 -0.016 8.410 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.210 1.749 8.497 1.00 0.00 H new ATOM 399 N GLY A 26 -1.553 1.234 4.366 1.00 0.00 N ATOM 400 CA GLY A 26 -2.181 0.631 3.203 1.00 0.00 C ATOM 401 C GLY A 26 -2.462 -0.854 3.440 1.00 0.00 C ATOM 402 O GLY A 26 -1.852 -1.474 4.310 1.00 0.00 O ATOM 0 H GLY A 26 -0.930 0.614 4.884 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.113 1.150 2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.534 0.748 2.334 1.00 0.00 H new ATOM 406 N ARG A 27 -3.387 -1.382 2.651 1.00 0.00 N ATOM 407 CA ARG A 27 -3.788 -2.771 2.793 1.00 0.00 C ATOM 408 C ARG A 27 -3.751 -3.476 1.436 1.00 0.00 C ATOM 409 O ARG A 27 -4.161 -2.907 0.426 1.00 0.00 O ATOM 410 CB ARG A 27 -5.197 -2.881 3.380 1.00 0.00 C ATOM 411 CG ARG A 27 -5.558 -4.339 3.671 1.00 0.00 C ATOM 412 CD ARG A 27 -6.895 -4.436 4.408 1.00 0.00 C ATOM 413 NE ARG A 27 -7.203 -5.850 4.714 1.00 0.00 N ATOM 414 CZ ARG A 27 -6.709 -6.516 5.766 1.00 0.00 C ATOM 415 NH1 ARG A 27 -5.817 -5.925 6.573 1.00 0.00 N ATOM 416 NH2 ARG A 27 -7.105 -7.772 6.012 1.00 0.00 N ATOM 0 H ARG A 27 -3.870 -0.872 1.911 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.085 -3.251 3.474 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.259 -2.297 4.298 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.919 -2.456 2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.612 -4.897 2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.773 -4.799 4.272 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.854 -3.856 5.330 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.689 -4.007 3.797 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.831 -6.349 4.084 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.515 -4.969 6.386 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.440 -6.431 7.374 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.784 -8.222 5.398 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.728 -8.278 6.813 1.00 0.00 H new ATOM 430 N CYS A 28 -3.256 -4.705 1.456 1.00 0.00 N ATOM 431 CA CYS A 28 -3.068 -5.456 0.227 1.00 0.00 C ATOM 432 C CYS A 28 -4.410 -6.077 -0.167 1.00 0.00 C ATOM 433 O CYS A 28 -4.737 -7.181 0.265 1.00 0.00 O ATOM 434 CB CYS A 28 -1.971 -6.513 0.372 1.00 0.00 C ATOM 435 SG CYS A 28 -1.256 -7.099 -1.207 1.00 0.00 S ATOM 0 H CYS A 28 -2.979 -5.199 2.304 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.733 -4.785 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.170 -6.103 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.379 -7.369 0.909 1.00 0.00 H new ATOM 440 N VAL A 29 -5.151 -5.341 -0.981 1.00 0.00 N ATOM 441 CA VAL A 29 -6.464 -5.788 -1.410 1.00 0.00 C ATOM 442 C VAL A 29 -6.341 -6.497 -2.760 1.00 0.00 C ATOM 443 O VAL A 29 -5.931 -5.891 -3.748 1.00 0.00 O ATOM 444 CB VAL A 29 -7.436 -4.607 -1.441 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.788 -5.025 -2.023 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.603 -3.998 -0.049 1.00 0.00 C ATOM 0 H VAL A 29 -4.866 -4.436 -1.355 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.872 -6.508 -0.701 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.013 -3.842 -2.092 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.460 -4.167 -2.034 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.649 -5.390 -3.041 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.219 -5.816 -1.410 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.299 -3.161 -0.099 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.992 -4.753 0.634 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.637 -3.646 0.312 1.00 0.00 H new ATOM 456 N ASN A 30 -6.703 -7.772 -2.759 1.00 0.00 N ATOM 457 CA ASN A 30 -6.703 -8.552 -3.984 1.00 0.00 C ATOM 458 C ASN A 30 -5.302 -8.525 -4.600 1.00 0.00 C ATOM 459 O ASN A 30 -5.158 -8.537 -5.822 1.00 0.00 O ATOM 460 CB ASN A 30 -7.680 -7.970 -5.008 1.00 0.00 C ATOM 461 CG ASN A 30 -9.080 -7.822 -4.407 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.422 -8.433 -3.408 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.867 -6.979 -5.068 1.00 0.00 N ATOM 0 H ASN A 30 -6.999 -8.284 -1.928 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.004 -9.570 -3.736 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.321 -6.998 -5.347 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.723 -8.617 -5.884 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.820 -6.812 -4.745 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.518 -6.500 -5.898 1.00 0.00 H new ATOM 470 N GLY A 31 -4.307 -8.490 -3.727 1.00 0.00 N ATOM 471 CA GLY A 31 -2.930 -8.665 -4.154 1.00 0.00 C ATOM 472 C GLY A 31 -2.350 -7.354 -4.689 1.00 0.00 C ATOM 473 O GLY A 31 -1.296 -7.350 -5.323 1.00 0.00 O ATOM 0 H GLY A 31 -4.427 -8.343 -2.725 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.328 -9.018 -3.317 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.880 -9.431 -4.928 1.00 0.00 H new ATOM 477 N PHE A 32 -3.064 -6.273 -4.415 1.00 0.00 N ATOM 478 CA PHE A 32 -2.609 -4.954 -4.816 1.00 0.00 C ATOM 479 C PHE A 32 -2.890 -3.920 -3.723 1.00 0.00 C ATOM 480 O PHE A 32 -3.874 -4.034 -2.995 1.00 0.00 O ATOM 481 CB PHE A 32 -3.393 -4.573 -6.075 1.00 0.00 C ATOM 482 CG PHE A 32 -2.782 -5.105 -7.373 1.00 0.00 C ATOM 483 CD1 PHE A 32 -3.125 -6.340 -7.829 1.00 0.00 C ATOM 484 CD2 PHE A 32 -1.897 -4.344 -8.070 1.00 0.00 C ATOM 485 CE1 PHE A 32 -2.559 -6.834 -9.034 1.00 0.00 C ATOM 486 CE2 PHE A 32 -1.331 -4.839 -9.274 1.00 0.00 C ATOM 487 CZ PHE A 32 -1.673 -6.073 -9.731 1.00 0.00 C ATOM 0 H PHE A 32 -3.955 -6.284 -3.919 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.534 -4.971 -4.995 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.412 -4.949 -5.984 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.459 -3.487 -6.135 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.828 -6.945 -7.275 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -1.625 -3.364 -7.708 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.832 -7.814 -9.397 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -0.628 -4.235 -9.828 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.241 -6.449 -10.647 1.00 0.00 H new ATOM 497 N CYS A 33 -2.007 -2.935 -3.644 1.00 0.00 N ATOM 498 CA CYS A 33 -1.976 -2.049 -2.492 1.00 0.00 C ATOM 499 C CYS A 33 -3.167 -1.094 -2.589 1.00 0.00 C ATOM 500 O CYS A 33 -3.474 -0.586 -3.667 1.00 0.00 O ATOM 501 CB CYS A 33 -0.648 -1.297 -2.392 1.00 0.00 C ATOM 502 SG CYS A 33 0.816 -2.359 -2.111 1.00 0.00 S ATOM 0 H CYS A 33 -1.308 -2.731 -4.358 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.055 -2.635 -1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.497 -0.730 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.716 -0.574 -1.579 1.00 0.00 H new ATOM 507 N ASP A 34 -3.806 -0.879 -1.449 1.00 0.00 N ATOM 508 CA ASP A 34 -4.818 0.159 -1.342 1.00 0.00 C ATOM 509 C ASP A 34 -4.456 1.103 -0.195 1.00 0.00 C ATOM 510 O ASP A 34 -4.494 0.714 0.971 1.00 0.00 O ATOM 511 CB ASP A 34 -6.194 -0.442 -1.043 1.00 0.00 C ATOM 512 CG ASP A 34 -7.338 0.571 -0.965 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.116 1.769 -0.733 1.00 0.00 O ATOM 514 OD2 ASP A 34 -8.515 0.079 -1.155 1.00 0.00 O ATOM 0 H ASP A 34 -3.643 -1.406 -0.591 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.855 0.692 -2.292 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.429 -1.175 -1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.141 -0.981 -0.097 1.00 0.00 H new ATOM 520 N CYS A 35 -4.111 2.327 -0.565 1.00 0.00 N ATOM 521 CA CYS A 35 -3.452 3.232 0.362 1.00 0.00 C ATOM 522 C CYS A 35 -4.487 4.237 0.871 1.00 0.00 C ATOM 523 O CYS A 35 -5.369 4.658 0.123 1.00 0.00 O ATOM 524 CB CYS A 35 -2.251 3.928 -0.283 1.00 0.00 C ATOM 525 SG CYS A 35 -0.924 2.801 -0.848 1.00 0.00 S ATOM 0 H CYS A 35 -4.275 2.714 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.052 2.666 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.601 4.511 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.829 4.633 0.434 1.00 0.00 H new ATOM 530 N PHE A 36 -4.346 4.592 2.139 1.00 0.00 N ATOM 531 CA PHE A 36 -5.273 5.521 2.763 1.00 0.00 C ATOM 532 C PHE A 36 -4.651 6.165 4.004 1.00 0.00 C ATOM 533 O PHE A 36 -3.664 5.663 4.541 1.00 0.00 O ATOM 534 CB PHE A 36 -6.501 4.712 3.185 1.00 0.00 C ATOM 535 CG PHE A 36 -6.167 3.398 3.895 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.879 3.398 5.224 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.159 2.231 3.196 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.569 2.178 5.882 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.848 1.012 3.854 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.560 1.011 5.183 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.237 7.239 4.412 1.00 0.00 O ATOM 0 H PHE A 36 -3.604 4.253 2.752 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.530 6.316 2.063 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.117 5.323 3.845 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.101 4.493 2.301 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.886 4.325 5.779 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.389 2.232 2.141 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.340 2.177 6.938 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.840 0.086 3.299 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.324 0.084 5.684 1.00 0.00 H new