USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=6 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 170:sc= 0.301 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.41 K(o=1.7,f=-6.2!) USER MOD Single : A 3 THR OG1 : rot -64:sc= 0.329 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.403 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 -105:sc= 0.0515 USER MOD Single : A 25 ASN : amide:sc= -0.424 X(o=-0.42,f=-0.75) USER MOD Single : A 30 ASN : amide:sc= -0.0208 K(o=-0.021,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -7.322 2.066 -4.338 1.00 0.00 N ATOM 28 CA PRO A 2 -6.472 1.036 -4.911 1.00 0.00 C ATOM 29 C PRO A 2 -5.425 1.645 -5.845 1.00 0.00 C ATOM 30 O PRO A 2 -5.666 2.685 -6.458 1.00 0.00 O ATOM 31 CB PRO A 2 -7.425 0.091 -5.623 1.00 0.00 C ATOM 32 CG PRO A 2 -8.716 0.869 -5.819 1.00 0.00 C ATOM 33 CD PRO A 2 -8.653 2.105 -4.937 1.00 0.00 C ATOM 0 HA PRO A 2 -5.892 0.503 -4.158 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.014 -0.230 -6.580 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.597 -0.808 -5.032 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.836 1.152 -6.865 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.576 0.254 -5.554 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.799 3.015 -5.519 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.431 2.087 -4.174 1.00 0.00 H new ATOM 41 N THR A 3 -4.286 0.973 -5.925 1.00 0.00 N ATOM 42 CA THR A 3 -3.245 1.372 -6.857 1.00 0.00 C ATOM 43 C THR A 3 -2.827 0.188 -7.728 1.00 0.00 C ATOM 44 O THR A 3 -3.529 -0.821 -7.791 1.00 0.00 O ATOM 45 CB THR A 3 -2.091 1.971 -6.048 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.542 0.856 -5.353 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.577 2.902 -4.936 1.00 0.00 C ATOM 0 H THR A 3 -4.061 0.154 -5.359 1.00 0.00 H new ATOM 0 HA THR A 3 -3.604 2.133 -7.550 1.00 0.00 H new ATOM 0 HB THR A 3 -1.426 2.520 -6.714 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.210 0.496 -4.732 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.719 3.299 -4.393 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.144 3.725 -5.372 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.215 2.346 -4.249 1.00 0.00 H new ATOM 55 N ASP A 4 -1.684 0.346 -8.379 1.00 0.00 N ATOM 56 CA ASP A 4 -1.219 -0.648 -9.331 1.00 0.00 C ATOM 57 C ASP A 4 0.008 -1.360 -8.759 1.00 0.00 C ATOM 58 O ASP A 4 0.638 -2.164 -9.443 1.00 0.00 O ATOM 59 CB ASP A 4 -0.814 0.003 -10.655 1.00 0.00 C ATOM 60 CG ASP A 4 0.384 0.951 -10.570 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.758 1.410 -9.480 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.948 1.218 -11.698 1.00 0.00 O ATOM 0 H ASP A 4 -1.065 1.149 -8.266 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.033 -1.350 -9.510 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.585 -0.783 -11.374 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.668 0.555 -11.047 1.00 0.00 H new ATOM 68 N ILE A 5 0.310 -1.038 -7.510 1.00 0.00 N ATOM 69 CA ILE A 5 1.473 -1.610 -6.851 1.00 0.00 C ATOM 70 C ILE A 5 1.126 -3.007 -6.336 1.00 0.00 C ATOM 71 O ILE A 5 0.339 -3.151 -5.402 1.00 0.00 O ATOM 72 CB ILE A 5 1.991 -0.664 -5.765 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.352 0.702 -6.353 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.164 -1.290 -5.008 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.690 1.703 -5.247 1.00 0.00 C ATOM 0 H ILE A 5 -0.229 -0.389 -6.937 1.00 0.00 H new ATOM 0 HA ILE A 5 2.294 -1.727 -7.558 1.00 0.00 H new ATOM 0 HB ILE A 5 1.191 -0.502 -5.043 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.202 0.599 -7.027 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.519 1.078 -6.947 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.514 -0.598 -4.242 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.840 -2.218 -4.538 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.976 -1.501 -5.704 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.943 2.665 -5.692 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.829 1.822 -4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.539 1.335 -4.671 1.00 0.00 H new ATOM 87 N LYS A 6 1.732 -4.003 -6.966 1.00 0.00 N ATOM 88 CA LYS A 6 1.481 -5.386 -6.597 1.00 0.00 C ATOM 89 C LYS A 6 2.093 -5.661 -5.222 1.00 0.00 C ATOM 90 O LYS A 6 3.051 -5.002 -4.822 1.00 0.00 O ATOM 91 CB LYS A 6 1.978 -6.332 -7.692 1.00 0.00 C ATOM 92 CG LYS A 6 3.504 -6.440 -7.670 1.00 0.00 C ATOM 93 CD LYS A 6 4.015 -7.225 -8.881 1.00 0.00 C ATOM 94 CE LYS A 6 5.539 -7.353 -8.847 1.00 0.00 C ATOM 95 NZ LYS A 6 6.021 -8.112 -10.023 1.00 0.00 N ATOM 0 H LYS A 6 2.396 -3.880 -7.730 1.00 0.00 H new ATOM 0 HA LYS A 6 0.410 -5.569 -6.512 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.538 -7.319 -7.552 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.649 -5.971 -8.667 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.943 -5.442 -7.667 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.824 -6.932 -6.752 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.563 -8.217 -8.893 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.709 -6.724 -9.799 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.993 -6.362 -8.835 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.847 -7.856 -7.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.057 -8.190 -9.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.602 -9.064 -10.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.743 -7.616 -10.894 1.00 0.00 H new ATOM 109 N CYS A 7 1.513 -6.636 -4.536 1.00 0.00 N ATOM 110 CA CYS A 7 1.966 -6.982 -3.200 1.00 0.00 C ATOM 111 C CYS A 7 1.442 -8.379 -2.862 1.00 0.00 C ATOM 112 O CYS A 7 0.444 -8.824 -3.426 1.00 0.00 O ATOM 113 CB CYS A 7 1.529 -5.942 -2.167 1.00 0.00 C ATOM 114 SG CYS A 7 -0.247 -5.503 -2.226 1.00 0.00 S ATOM 0 H CYS A 7 0.734 -7.197 -4.881 1.00 0.00 H new ATOM 0 HA CYS A 7 3.056 -6.988 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.763 -6.319 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.118 -5.036 -2.312 1.00 0.00 H new ATOM 119 N SER A 8 2.139 -9.032 -1.943 1.00 0.00 N ATOM 120 CA SER A 8 1.640 -10.266 -1.362 1.00 0.00 C ATOM 121 C SER A 8 0.937 -9.972 -0.035 1.00 0.00 C ATOM 122 O SER A 8 0.018 -10.691 0.357 1.00 0.00 O ATOM 123 CB SER A 8 2.772 -11.273 -1.152 1.00 0.00 C ATOM 124 OG SER A 8 3.720 -10.818 -0.191 1.00 0.00 O ATOM 0 H SER A 8 3.045 -8.729 -1.587 1.00 0.00 H new ATOM 0 HA SER A 8 0.924 -10.706 -2.056 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.354 -12.225 -0.826 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.276 -11.454 -2.101 1.00 0.00 H new ATOM 0 HG SER A 8 4.334 -11.548 0.034 1.00 0.00 H new ATOM 130 N GLU A 9 1.396 -8.916 0.620 1.00 0.00 N ATOM 131 CA GLU A 9 1.060 -8.699 2.017 1.00 0.00 C ATOM 132 C GLU A 9 1.022 -7.201 2.327 1.00 0.00 C ATOM 133 O GLU A 9 1.561 -6.393 1.571 1.00 0.00 O ATOM 134 CB GLU A 9 2.046 -9.422 2.936 1.00 0.00 C ATOM 135 CG GLU A 9 1.603 -10.866 3.186 1.00 0.00 C ATOM 136 CD GLU A 9 0.300 -10.909 3.984 1.00 0.00 C ATOM 137 OE1 GLU A 9 0.184 -10.239 5.022 1.00 0.00 O ATOM 138 OE2 GLU A 9 -0.617 -11.673 3.493 1.00 0.00 O ATOM 0 H GLU A 9 1.997 -8.202 0.210 1.00 0.00 H new ATOM 0 HA GLU A 9 0.069 -9.115 2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.039 -9.415 2.487 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.121 -8.891 3.885 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.467 -11.379 2.234 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.383 -11.401 3.728 1.00 0.00 H new ATOM 146 N SER A 10 0.379 -6.875 3.438 1.00 0.00 N ATOM 147 CA SER A 10 -0.041 -5.506 3.685 1.00 0.00 C ATOM 148 C SER A 10 1.141 -4.680 4.198 1.00 0.00 C ATOM 149 O SER A 10 1.234 -3.485 3.921 1.00 0.00 O ATOM 150 CB SER A 10 -1.196 -5.457 4.687 1.00 0.00 C ATOM 151 OG SER A 10 -2.406 -5.968 4.133 1.00 0.00 O ATOM 0 H SER A 10 0.138 -7.535 4.177 1.00 0.00 H new ATOM 0 HA SER A 10 -0.392 -5.081 2.745 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.931 -6.033 5.574 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.352 -4.428 5.011 1.00 0.00 H new ATOM 0 HG SER A 10 -3.119 -5.921 4.804 1.00 0.00 H new ATOM 157 N TYR A 11 2.015 -5.350 4.935 1.00 0.00 N ATOM 158 CA TYR A 11 3.152 -4.679 5.542 1.00 0.00 C ATOM 159 C TYR A 11 4.180 -4.276 4.483 1.00 0.00 C ATOM 160 O TYR A 11 5.105 -3.516 4.768 1.00 0.00 O ATOM 161 CB TYR A 11 3.786 -5.699 6.490 1.00 0.00 C ATOM 162 CG TYR A 11 4.582 -6.796 5.781 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.871 -6.548 5.355 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.011 -8.034 5.568 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.620 -7.581 4.687 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.761 -9.067 4.901 1.00 0.00 C ATOM 167 CZ TYR A 11 6.028 -8.789 4.494 1.00 0.00 C ATOM 168 OH TYR A 11 6.736 -9.764 3.863 1.00 0.00 O ATOM 0 H TYR A 11 1.959 -6.350 5.125 1.00 0.00 H new ATOM 0 HA TYR A 11 2.833 -3.772 6.056 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.445 -5.175 7.182 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.000 -6.162 7.087 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.318 -5.579 5.523 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.002 -8.228 5.901 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.629 -7.400 4.347 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.327 -10.041 4.728 1.00 0.00 H new ATOM 0 HH TYR A 11 6.188 -10.574 3.795 1.00 0.00 H new ATOM 178 N GLN A 12 3.984 -4.803 3.284 1.00 0.00 N ATOM 179 CA GLN A 12 4.790 -4.394 2.146 1.00 0.00 C ATOM 180 C GLN A 12 4.344 -3.018 1.647 1.00 0.00 C ATOM 181 O GLN A 12 5.151 -2.252 1.122 1.00 0.00 O ATOM 182 CB GLN A 12 4.723 -5.432 1.024 1.00 0.00 C ATOM 183 CG GLN A 12 5.261 -6.784 1.496 1.00 0.00 C ATOM 184 CD GLN A 12 4.897 -7.894 0.509 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.169 -7.693 -0.450 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.441 -9.073 0.794 1.00 0.00 N ATOM 0 H GLN A 12 3.279 -5.510 3.075 1.00 0.00 H new ATOM 0 HA GLN A 12 5.829 -4.323 2.469 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.692 -5.544 0.688 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.301 -5.085 0.168 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.344 -6.730 1.605 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.853 -7.019 2.479 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.041 -9.173 1.612 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.258 -9.877 0.194 1.00 0.00 H new ATOM 195 N CYS A 13 3.059 -2.746 1.829 1.00 0.00 N ATOM 196 CA CYS A 13 2.449 -1.575 1.221 1.00 0.00 C ATOM 197 C CYS A 13 2.682 -0.378 2.146 1.00 0.00 C ATOM 198 O CYS A 13 2.961 0.726 1.679 1.00 0.00 O ATOM 199 CB CYS A 13 0.963 -1.796 0.936 1.00 0.00 C ATOM 200 SG CYS A 13 0.597 -3.177 -0.207 1.00 0.00 S ATOM 0 H CYS A 13 2.424 -3.316 2.388 1.00 0.00 H new ATOM 0 HA CYS A 13 2.912 -1.381 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.450 -1.979 1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.547 -0.879 0.520 1.00 0.00 H new ATOM 205 N PHE A 14 2.557 -0.637 3.439 1.00 0.00 N ATOM 206 CA PHE A 14 2.359 0.435 4.400 1.00 0.00 C ATOM 207 C PHE A 14 3.489 1.463 4.315 1.00 0.00 C ATOM 208 O PHE A 14 3.237 2.667 4.305 1.00 0.00 O ATOM 209 CB PHE A 14 2.371 -0.205 5.791 1.00 0.00 C ATOM 210 CG PHE A 14 3.158 0.590 6.834 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.807 1.873 7.119 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.209 0.014 7.478 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.537 2.611 8.088 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.939 0.752 8.446 1.00 0.00 C ATOM 215 CZ PHE A 14 4.587 2.035 8.731 1.00 0.00 C ATOM 0 H PHE A 14 2.589 -1.573 3.844 1.00 0.00 H new ATOM 0 HA PHE A 14 1.420 0.950 4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.343 -0.320 6.136 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.796 -1.206 5.716 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.973 2.331 6.608 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.488 -1.005 7.253 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.258 3.630 8.314 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.774 0.295 8.956 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.142 2.596 9.468 1.00 0.00 H new ATOM 225 N PRO A 15 4.742 0.937 4.255 1.00 0.00 N ATOM 226 CA PRO A 15 5.912 1.796 4.200 1.00 0.00 C ATOM 227 C PRO A 15 6.069 2.419 2.811 1.00 0.00 C ATOM 228 O PRO A 15 6.597 3.522 2.679 1.00 0.00 O ATOM 229 CB PRO A 15 7.078 0.899 4.583 1.00 0.00 C ATOM 230 CG PRO A 15 6.588 -0.527 4.387 1.00 0.00 C ATOM 231 CD PRO A 15 5.076 -0.485 4.238 1.00 0.00 C ATOM 0 HA PRO A 15 5.842 2.646 4.878 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.949 1.102 3.959 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.379 1.070 5.616 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.046 -0.970 3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.871 -1.148 5.237 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.756 -0.956 3.308 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.583 -1.018 5.051 1.00 0.00 H new ATOM 239 N VAL A 16 5.602 1.686 1.812 1.00 0.00 N ATOM 240 CA VAL A 16 5.677 2.156 0.439 1.00 0.00 C ATOM 241 C VAL A 16 4.731 3.346 0.260 1.00 0.00 C ATOM 242 O VAL A 16 5.037 4.280 -0.478 1.00 0.00 O ATOM 243 CB VAL A 16 5.381 1.006 -0.525 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.248 1.373 -1.485 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.639 0.597 -1.294 1.00 0.00 C ATOM 0 H VAL A 16 5.170 0.769 1.926 1.00 0.00 H new ATOM 0 HA VAL A 16 6.684 2.504 0.208 1.00 0.00 H new ATOM 0 HB VAL A 16 5.056 0.150 0.066 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.058 0.538 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.345 1.592 -0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.533 2.251 -2.065 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.401 -0.222 -1.972 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.007 1.447 -1.868 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.407 0.274 -0.591 1.00 0.00 H new ATOM 255 N CYS A 17 3.601 3.271 0.947 1.00 0.00 N ATOM 256 CA CYS A 17 2.576 4.292 0.816 1.00 0.00 C ATOM 257 C CYS A 17 3.041 5.538 1.572 1.00 0.00 C ATOM 258 O CYS A 17 2.818 6.661 1.122 1.00 0.00 O ATOM 259 CB CYS A 17 1.216 3.797 1.314 1.00 0.00 C ATOM 260 SG CYS A 17 0.521 2.390 0.372 1.00 0.00 S ATOM 0 H CYS A 17 3.373 2.518 1.597 1.00 0.00 H new ATOM 0 HA CYS A 17 2.436 4.537 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.312 3.504 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.508 4.625 1.279 1.00 0.00 H new ATOM 265 N LYS A 18 3.679 5.299 2.708 1.00 0.00 N ATOM 266 CA LYS A 18 4.190 6.387 3.524 1.00 0.00 C ATOM 267 C LYS A 18 5.337 7.079 2.783 1.00 0.00 C ATOM 268 O LYS A 18 5.473 8.300 2.845 1.00 0.00 O ATOM 269 CB LYS A 18 4.575 5.880 4.915 1.00 0.00 C ATOM 270 CG LYS A 18 4.999 7.035 5.823 1.00 0.00 C ATOM 271 CD LYS A 18 6.524 7.130 5.913 1.00 0.00 C ATOM 272 CE LYS A 18 6.950 8.346 6.739 1.00 0.00 C ATOM 273 NZ LYS A 18 8.425 8.431 6.814 1.00 0.00 N ATOM 0 H LYS A 18 3.854 4.367 3.083 1.00 0.00 H new ATOM 0 HA LYS A 18 3.416 7.137 3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.731 5.354 5.360 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.390 5.161 4.831 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.595 7.972 5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.580 6.892 6.819 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.922 6.221 6.365 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.947 7.200 4.911 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.550 9.256 6.291 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.532 8.275 7.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.697 9.262 7.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.800 7.571 7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.817 8.521 5.855 1.00 0.00 H new ATOM 287 N SER A 19 6.131 6.269 2.100 1.00 0.00 N ATOM 288 CA SER A 19 7.280 6.785 1.374 1.00 0.00 C ATOM 289 C SER A 19 6.814 7.563 0.142 1.00 0.00 C ATOM 290 O SER A 19 7.266 8.681 -0.098 1.00 0.00 O ATOM 291 CB SER A 19 8.224 5.654 0.962 1.00 0.00 C ATOM 292 OG SER A 19 9.339 6.133 0.216 1.00 0.00 O ATOM 0 H SER A 19 6.002 5.259 2.033 1.00 0.00 H new ATOM 0 HA SER A 19 7.828 7.457 2.034 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.580 5.136 1.853 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.676 4.924 0.366 1.00 0.00 H new ATOM 0 HG SER A 19 9.918 5.380 -0.026 1.00 0.00 H new ATOM 298 N ARG A 20 5.916 6.939 -0.607 1.00 0.00 N ATOM 299 CA ARG A 20 5.579 7.428 -1.933 1.00 0.00 C ATOM 300 C ARG A 20 4.549 8.556 -1.837 1.00 0.00 C ATOM 301 O ARG A 20 4.806 9.676 -2.277 1.00 0.00 O ATOM 302 CB ARG A 20 5.016 6.306 -2.808 1.00 0.00 C ATOM 303 CG ARG A 20 4.748 6.802 -4.230 1.00 0.00 C ATOM 304 CD ARG A 20 6.056 7.112 -4.959 1.00 0.00 C ATOM 305 NE ARG A 20 5.797 7.311 -6.402 1.00 0.00 N ATOM 306 CZ ARG A 20 6.749 7.581 -7.306 1.00 0.00 C ATOM 307 NH1 ARG A 20 8.027 7.698 -6.920 1.00 0.00 N ATOM 308 NH2 ARG A 20 6.423 7.734 -8.598 1.00 0.00 N ATOM 0 H ARG A 20 5.412 6.100 -0.321 1.00 0.00 H new ATOM 0 HA ARG A 20 6.494 7.805 -2.390 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.719 5.474 -2.836 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.092 5.928 -2.371 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.190 6.047 -4.783 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.126 7.696 -4.196 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.514 8.006 -4.537 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.763 6.295 -4.817 1.00 0.00 H new ATOM 0 HE ARG A 20 4.834 7.238 -6.729 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.276 7.582 -5.938 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.751 7.903 -7.609 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.451 7.645 -8.893 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.148 7.939 -9.286 1.00 0.00 H new ATOM 322 N PHE A 21 3.404 8.220 -1.261 1.00 0.00 N ATOM 323 CA PHE A 21 2.247 9.096 -1.328 1.00 0.00 C ATOM 324 C PHE A 21 2.132 9.952 -0.065 1.00 0.00 C ATOM 325 O PHE A 21 1.475 10.991 -0.072 1.00 0.00 O ATOM 326 CB PHE A 21 1.013 8.200 -1.437 1.00 0.00 C ATOM 327 CG PHE A 21 1.052 7.227 -2.616 1.00 0.00 C ATOM 328 CD1 PHE A 21 1.213 7.698 -3.883 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.926 5.889 -2.400 1.00 0.00 C ATOM 330 CE1 PHE A 21 1.250 6.794 -4.977 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.963 4.986 -3.495 1.00 0.00 C ATOM 332 CZ PHE A 21 1.125 5.457 -4.760 1.00 0.00 C ATOM 0 H PHE A 21 3.253 7.353 -0.746 1.00 0.00 H new ATOM 0 HA PHE A 21 2.339 9.768 -2.182 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.907 7.631 -0.513 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.127 8.829 -1.527 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.313 8.759 -4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.798 5.514 -1.395 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.377 7.168 -5.982 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.862 3.925 -3.323 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.154 4.770 -5.593 1.00 0.00 H new ATOM 342 N GLY A 22 2.782 9.482 0.990 1.00 0.00 N ATOM 343 CA GLY A 22 2.700 10.150 2.278 1.00 0.00 C ATOM 344 C GLY A 22 1.410 9.775 3.010 1.00 0.00 C ATOM 345 O GLY A 22 0.937 10.523 3.865 1.00 0.00 O ATOM 0 H GLY A 22 3.368 8.647 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.561 9.877 2.888 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.740 11.230 2.135 1.00 0.00 H new ATOM 349 N LYS A 23 0.877 8.618 2.648 1.00 0.00 N ATOM 350 CA LYS A 23 -0.364 8.148 3.239 1.00 0.00 C ATOM 351 C LYS A 23 -0.052 7.357 4.511 1.00 0.00 C ATOM 352 O LYS A 23 1.057 6.853 4.676 1.00 0.00 O ATOM 353 CB LYS A 23 -1.183 7.363 2.213 1.00 0.00 C ATOM 354 CG LYS A 23 -1.846 8.304 1.204 1.00 0.00 C ATOM 355 CD LYS A 23 -2.567 7.515 0.110 1.00 0.00 C ATOM 356 CE LYS A 23 -3.385 8.445 -0.788 1.00 0.00 C ATOM 357 NZ LYS A 23 -4.075 7.671 -1.844 1.00 0.00 N ATOM 0 H LYS A 23 1.282 7.992 1.952 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.988 8.992 3.533 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.537 6.659 1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.946 6.776 2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.556 8.952 1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.092 8.950 0.754 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.838 6.971 -0.491 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.223 6.773 0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.117 8.987 -0.189 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.731 9.189 -1.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.626 8.317 -2.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.371 7.173 -2.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.714 6.978 -1.405 1.00 0.00 H new ATOM 371 N THR A 24 -1.051 7.275 5.378 1.00 0.00 N ATOM 372 CA THR A 24 -0.819 6.850 6.748 1.00 0.00 C ATOM 373 C THR A 24 -0.583 5.340 6.806 1.00 0.00 C ATOM 374 O THR A 24 0.255 4.867 7.572 1.00 0.00 O ATOM 375 CB THR A 24 -2.007 7.313 7.594 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.144 7.003 6.793 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.060 8.833 7.747 1.00 0.00 C ATOM 0 H THR A 24 -2.022 7.496 5.158 1.00 0.00 H new ATOM 0 HA THR A 24 0.085 7.303 7.155 1.00 0.00 H new ATOM 0 HB THR A 24 -1.952 6.852 8.580 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.504 7.827 6.403 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.921 9.108 8.356 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.148 9.182 8.231 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.149 9.295 6.764 1.00 0.00 H new ATOM 385 N ASN A 25 -1.338 4.623 5.985 1.00 0.00 N ATOM 386 CA ASN A 25 -1.237 3.174 5.949 1.00 0.00 C ATOM 387 C ASN A 25 -1.822 2.660 4.632 1.00 0.00 C ATOM 388 O ASN A 25 -2.533 3.385 3.939 1.00 0.00 O ATOM 389 CB ASN A 25 -2.024 2.538 7.096 1.00 0.00 C ATOM 390 CG ASN A 25 -1.569 1.098 7.341 1.00 0.00 C ATOM 391 OD1 ASN A 25 -2.149 0.144 6.849 1.00 0.00 O ATOM 392 ND2 ASN A 25 -0.501 0.994 8.127 1.00 0.00 N ATOM 0 H ASN A 25 -2.022 5.019 5.340 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.184 2.907 6.043 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.889 3.125 8.004 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.089 2.552 6.863 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.120 0.075 8.351 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.063 1.834 8.506 1.00 0.00 H new ATOM 399 N GLY A 26 -1.500 1.411 4.326 1.00 0.00 N ATOM 400 CA GLY A 26 -2.061 0.760 3.155 1.00 0.00 C ATOM 401 C GLY A 26 -2.146 -0.754 3.359 1.00 0.00 C ATOM 402 O GLY A 26 -1.345 -1.332 4.091 1.00 0.00 O ATOM 0 H GLY A 26 -0.858 0.833 4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.055 1.160 2.953 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.446 0.979 2.282 1.00 0.00 H new ATOM 406 N ARG A 27 -3.126 -1.354 2.697 1.00 0.00 N ATOM 407 CA ARG A 27 -3.370 -2.778 2.851 1.00 0.00 C ATOM 408 C ARG A 27 -3.481 -3.449 1.481 1.00 0.00 C ATOM 409 O ARG A 27 -3.880 -2.816 0.506 1.00 0.00 O ATOM 410 CB ARG A 27 -4.657 -3.032 3.642 1.00 0.00 C ATOM 411 CG ARG A 27 -4.513 -2.558 5.090 1.00 0.00 C ATOM 412 CD ARG A 27 -5.752 -2.919 5.909 1.00 0.00 C ATOM 413 NE ARG A 27 -6.906 -2.101 5.472 1.00 0.00 N ATOM 414 CZ ARG A 27 -8.142 -2.214 5.977 1.00 0.00 C ATOM 415 NH1 ARG A 27 -8.391 -3.103 6.947 1.00 0.00 N ATOM 416 NH2 ARG A 27 -9.129 -1.438 5.509 1.00 0.00 N ATOM 0 H ARG A 27 -3.759 -0.880 2.053 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.529 -3.202 3.399 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.489 -2.512 3.167 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.894 -4.096 3.626 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.630 -3.013 5.539 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.361 -1.479 5.110 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.981 -3.978 5.789 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.558 -2.752 6.969 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.750 -1.408 4.740 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.640 -3.695 7.302 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.332 -3.189 7.331 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.939 -0.762 4.769 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.070 -1.523 5.893 1.00 0.00 H new ATOM 430 N CYS A 28 -3.120 -4.724 1.452 1.00 0.00 N ATOM 431 CA CYS A 28 -2.992 -5.437 0.192 1.00 0.00 C ATOM 432 C CYS A 28 -4.363 -6.006 -0.180 1.00 0.00 C ATOM 433 O CYS A 28 -4.751 -7.067 0.308 1.00 0.00 O ATOM 434 CB CYS A 28 -1.921 -6.527 0.265 1.00 0.00 C ATOM 435 SG CYS A 28 -1.323 -7.126 -1.357 1.00 0.00 S ATOM 0 H CYS A 28 -2.912 -5.281 2.281 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.663 -4.749 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.071 -6.145 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.321 -7.373 0.824 1.00 0.00 H new ATOM 440 N VAL A 29 -5.057 -5.277 -1.040 1.00 0.00 N ATOM 441 CA VAL A 29 -6.376 -5.697 -1.482 1.00 0.00 C ATOM 442 C VAL A 29 -6.247 -6.461 -2.802 1.00 0.00 C ATOM 443 O VAL A 29 -5.895 -5.880 -3.828 1.00 0.00 O ATOM 444 CB VAL A 29 -7.305 -4.485 -1.581 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.669 -4.884 -2.150 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.458 -3.799 -0.223 1.00 0.00 C ATOM 0 H VAL A 29 -4.731 -4.398 -1.443 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.825 -6.375 -0.756 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.851 -3.771 -2.268 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.310 -4.004 -2.210 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.538 -5.306 -3.146 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.132 -5.626 -1.499 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.123 -2.941 -0.322 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.878 -4.503 0.495 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.482 -3.463 0.127 1.00 0.00 H new ATOM 456 N ASN A 30 -6.539 -7.750 -2.733 1.00 0.00 N ATOM 457 CA ASN A 30 -6.608 -8.568 -3.932 1.00 0.00 C ATOM 458 C ASN A 30 -5.265 -8.504 -4.664 1.00 0.00 C ATOM 459 O ASN A 30 -5.223 -8.496 -5.893 1.00 0.00 O ATOM 460 CB ASN A 30 -7.689 -8.058 -4.886 1.00 0.00 C ATOM 461 CG ASN A 30 -9.040 -7.951 -4.176 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.273 -8.544 -3.135 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.915 -7.163 -4.795 1.00 0.00 N ATOM 0 H ASN A 30 -6.731 -8.250 -1.865 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.845 -9.588 -3.631 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.402 -7.082 -5.278 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.774 -8.732 -5.738 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.846 -7.026 -4.401 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.655 -6.696 -5.664 1.00 0.00 H new ATOM 470 N GLY A 31 -4.199 -8.463 -3.877 1.00 0.00 N ATOM 471 CA GLY A 31 -2.861 -8.612 -4.420 1.00 0.00 C ATOM 472 C GLY A 31 -2.330 -7.276 -4.944 1.00 0.00 C ATOM 473 O GLY A 31 -1.309 -7.236 -5.629 1.00 0.00 O ATOM 0 H GLY A 31 -4.236 -8.329 -2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.193 -8.996 -3.649 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.872 -9.345 -5.227 1.00 0.00 H new ATOM 477 N PHE A 32 -3.046 -6.216 -4.601 1.00 0.00 N ATOM 478 CA PHE A 32 -2.625 -4.876 -4.974 1.00 0.00 C ATOM 479 C PHE A 32 -2.873 -3.887 -3.834 1.00 0.00 C ATOM 480 O PHE A 32 -3.856 -4.009 -3.104 1.00 0.00 O ATOM 481 CB PHE A 32 -3.465 -4.463 -6.183 1.00 0.00 C ATOM 482 CG PHE A 32 -3.006 -5.088 -7.503 1.00 0.00 C ATOM 483 CD1 PHE A 32 -1.921 -4.586 -8.152 1.00 0.00 C ATOM 484 CD2 PHE A 32 -3.682 -6.145 -8.026 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.495 -5.166 -9.376 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.256 -6.726 -9.250 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.172 -6.223 -9.899 1.00 0.00 C ATOM 0 H PHE A 32 -3.915 -6.257 -4.069 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.559 -4.870 -5.199 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.503 -4.741 -6.003 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.437 -3.377 -6.278 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.384 -3.746 -7.736 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.543 -6.543 -7.511 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.634 -4.768 -9.891 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.792 -7.566 -9.665 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.849 -6.663 -10.831 1.00 0.00 H new ATOM 497 N CYS A 33 -1.966 -2.928 -3.716 1.00 0.00 N ATOM 498 CA CYS A 33 -1.941 -2.060 -2.551 1.00 0.00 C ATOM 499 C CYS A 33 -3.150 -1.126 -2.621 1.00 0.00 C ATOM 500 O CYS A 33 -3.538 -0.687 -3.703 1.00 0.00 O ATOM 501 CB CYS A 33 -0.625 -1.286 -2.451 1.00 0.00 C ATOM 502 SG CYS A 33 0.859 -2.324 -2.188 1.00 0.00 S ATOM 0 H CYS A 33 -1.243 -2.733 -4.408 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.002 -2.662 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.489 -0.708 -3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.701 -0.572 -1.631 1.00 0.00 H new ATOM 507 N ASP A 34 -3.711 -0.848 -1.454 1.00 0.00 N ATOM 508 CA ASP A 34 -4.743 0.170 -1.343 1.00 0.00 C ATOM 509 C ASP A 34 -4.378 1.139 -0.217 1.00 0.00 C ATOM 510 O ASP A 34 -4.398 0.770 0.956 1.00 0.00 O ATOM 511 CB ASP A 34 -6.099 -0.455 -1.008 1.00 0.00 C ATOM 512 CG ASP A 34 -7.284 0.512 -1.052 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.299 1.536 -0.353 1.00 0.00 O ATOM 514 OD2 ASP A 34 -8.235 0.173 -1.857 1.00 0.00 O ATOM 0 H ASP A 34 -3.471 -1.310 -0.577 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.811 0.688 -2.300 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.289 -1.271 -1.706 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.044 -0.894 -0.012 1.00 0.00 H new ATOM 520 N CYS A 35 -4.052 2.361 -0.615 1.00 0.00 N ATOM 521 CA CYS A 35 -3.383 3.286 0.285 1.00 0.00 C ATOM 522 C CYS A 35 -4.400 4.333 0.742 1.00 0.00 C ATOM 523 O CYS A 35 -5.244 4.768 -0.041 1.00 0.00 O ATOM 524 CB CYS A 35 -2.160 3.928 -0.373 1.00 0.00 C ATOM 525 SG CYS A 35 -0.851 2.751 -0.872 1.00 0.00 S ATOM 0 H CYS A 35 -4.238 2.731 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.006 2.745 1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.487 4.481 -1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.732 4.654 0.318 1.00 0.00 H new ATOM 530 N PHE A 36 -4.289 4.706 2.008 1.00 0.00 N ATOM 531 CA PHE A 36 -5.204 5.677 2.585 1.00 0.00 C ATOM 532 C PHE A 36 -4.593 6.339 3.821 1.00 0.00 C ATOM 533 O PHE A 36 -3.640 5.820 4.401 1.00 0.00 O ATOM 534 CB PHE A 36 -6.463 4.912 3.001 1.00 0.00 C ATOM 535 CG PHE A 36 -6.184 3.668 3.847 1.00 0.00 C ATOM 536 CD1 PHE A 36 -6.039 3.779 5.194 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.081 2.450 3.250 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.781 2.625 5.978 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.823 1.295 4.034 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.678 1.407 5.382 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.150 7.446 4.178 1.00 0.00 O ATOM 0 H PHE A 36 -3.580 4.354 2.651 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.424 6.459 1.858 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.114 5.582 3.562 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.008 4.615 2.105 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.120 4.746 5.668 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.195 2.362 2.180 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.666 2.714 7.048 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.742 0.328 3.560 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.481 0.529 5.979 1.00 0.00 H new