USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 389 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 15 THR OG1 : rot -15:sc= 0.702 USER MOD Set 1.2: A 16 SER OG : rot 82:sc= 0.061 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 167:sc= -0.439 (180deg=-0.781) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.149 USER MOD Single : A 24 SER OG : rot 1:sc= -0.449! USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -23:sc= 0.657 USER MOD Single : A 38 SER OG : rot -24:sc= 0.492 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.293 K(o=0.29,f=-1.2) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc=-0.00766 K(o=-0.0077,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 32.877 25.420 19.204 1.00 1.00 N ATOM 2 CA MET A 1 34.365 25.486 19.288 1.00 1.00 C ATOM 3 C MET A 1 34.779 26.855 19.832 1.00 1.00 C ATOM 4 O MET A 1 34.590 27.138 21.015 1.00 1.00 O ATOM 5 CB MET A 1 34.953 25.263 17.896 1.00 1.00 C ATOM 6 CG MET A 1 34.705 23.820 17.453 1.00 1.00 C ATOM 7 SD MET A 1 35.427 23.584 15.813 1.00 1.00 S ATOM 8 CE MET A 1 34.701 21.965 15.480 1.00 1.00 C ATOM 0 H1 MET A 1 32.598 24.594 18.638 1.00 1.00 H new ATOM 0 H2 MET A 1 32.479 25.335 20.161 1.00 1.00 H new ATOM 0 H3 MET A 1 32.516 26.286 18.754 1.00 1.00 H new ATOM 0 HA MET A 1 34.740 24.713 19.959 1.00 1.00 H new ATOM 0 HB2 MET A 1 34.500 25.954 17.185 1.00 1.00 H new ATOM 0 HB3 MET A 1 36.023 25.471 17.906 1.00 1.00 H new ATOM 0 HG2 MET A 1 35.150 23.125 18.165 1.00 1.00 H new ATOM 0 HG3 MET A 1 33.636 23.611 17.429 1.00 1.00 H new ATOM 0 HE1 MET A 1 35.020 21.618 14.497 1.00 1.00 H new ATOM 0 HE2 MET A 1 35.030 21.256 16.239 1.00 1.00 H new ATOM 0 HE3 MET A 1 33.614 22.042 15.502 1.00 1.00 H new ATOM 20 N ALA A 2 35.340 27.700 18.961 1.00 1.00 N ATOM 21 CA ALA A 2 35.770 29.042 19.358 1.00 1.00 C ATOM 22 C ALA A 2 34.566 29.896 19.760 1.00 1.00 C ATOM 23 O ALA A 2 34.627 30.694 20.698 1.00 1.00 O ATOM 24 CB ALA A 2 36.507 29.713 18.193 1.00 1.00 C ATOM 0 H ALA A 2 35.506 27.478 17.979 1.00 1.00 H new ATOM 0 HA ALA A 2 36.439 28.954 20.214 1.00 1.00 H new ATOM 0 HB1 ALA A 2 36.826 30.712 18.491 1.00 1.00 H new ATOM 0 HB2 ALA A 2 37.380 29.118 17.924 1.00 1.00 H new ATOM 0 HB3 ALA A 2 35.840 29.787 17.334 1.00 1.00 H new ATOM 30 N GLU A 3 33.468 29.721 19.039 1.00 1.00 N ATOM 31 CA GLU A 3 32.253 30.474 19.317 1.00 1.00 C ATOM 32 C GLU A 3 31.709 30.091 20.693 1.00 1.00 C ATOM 33 O GLU A 3 31.266 30.949 21.464 1.00 1.00 O ATOM 34 CB GLU A 3 31.200 30.172 18.239 1.00 1.00 C ATOM 35 CG GLU A 3 31.634 30.736 16.869 1.00 1.00 C ATOM 36 CD GLU A 3 32.627 29.805 16.167 1.00 1.00 C ATOM 37 OE1 GLU A 3 33.037 28.835 16.776 1.00 1.00 O ATOM 38 OE2 GLU A 3 32.956 30.080 15.019 1.00 1.00 O ATOM 0 H GLU A 3 33.393 29.067 18.260 1.00 1.00 H new ATOM 0 HA GLU A 3 32.481 31.540 19.308 1.00 1.00 H new ATOM 0 HB2 GLU A 3 31.051 29.095 18.162 1.00 1.00 H new ATOM 0 HB3 GLU A 3 30.243 30.606 18.528 1.00 1.00 H new ATOM 0 HG2 GLU A 3 30.757 30.876 16.238 1.00 1.00 H new ATOM 0 HG3 GLU A 3 32.088 31.717 17.006 1.00 1.00 H new ATOM 45 N ALA A 4 31.757 28.794 20.990 1.00 1.00 N ATOM 46 CA ALA A 4 31.274 28.282 22.274 1.00 1.00 C ATOM 47 C ALA A 4 31.923 26.937 22.620 1.00 1.00 C ATOM 48 O ALA A 4 32.320 26.179 21.736 1.00 1.00 O ATOM 49 CB ALA A 4 29.758 28.110 22.203 1.00 1.00 C ATOM 0 H ALA A 4 32.124 28.079 20.362 1.00 1.00 H new ATOM 0 HA ALA A 4 31.541 28.997 23.053 1.00 1.00 H new ATOM 0 HB1 ALA A 4 29.390 27.729 23.156 1.00 1.00 H new ATOM 0 HB2 ALA A 4 29.292 29.073 21.993 1.00 1.00 H new ATOM 0 HB3 ALA A 4 29.509 27.405 21.410 1.00 1.00 H new ATOM 55 N HIS A 5 32.014 26.639 23.910 1.00 1.00 N ATOM 56 CA HIS A 5 32.600 25.381 24.355 1.00 1.00 C ATOM 57 C HIS A 5 31.738 24.195 23.910 1.00 1.00 C ATOM 58 O HIS A 5 32.252 23.164 23.463 1.00 1.00 O ATOM 59 CB HIS A 5 32.704 25.394 25.876 1.00 1.00 C ATOM 60 CG HIS A 5 33.355 24.126 26.339 1.00 1.00 C ATOM 61 ND1 HIS A 5 34.686 23.861 26.075 1.00 1.00 N ATOM 62 CD2 HIS A 5 32.888 23.046 27.052 1.00 1.00 C ATOM 63 CE1 HIS A 5 34.979 22.670 26.617 1.00 1.00 C ATOM 64 NE2 HIS A 5 33.921 22.127 27.227 1.00 1.00 N ATOM 0 H HIS A 5 31.692 27.247 24.663 1.00 1.00 H new ATOM 0 HA HIS A 5 33.590 25.273 23.911 1.00 1.00 H new ATOM 0 HB2 HIS A 5 33.285 26.256 26.205 1.00 1.00 H new ATOM 0 HB3 HIS A 5 31.713 25.490 26.319 1.00 1.00 H new ATOM 0 HD2 HIS A 5 31.879 22.929 27.419 1.00 1.00 H new ATOM 0 HE1 HIS A 5 35.953 22.205 26.567 1.00 1.00 H new ATOM 0 HE2 HIS A 5 33.879 21.233 27.715 1.00 1.00 H new ATOM 72 N GLN A 6 30.422 24.352 24.051 1.00 1.00 N ATOM 73 CA GLN A 6 29.471 23.303 23.681 1.00 1.00 C ATOM 74 C GLN A 6 29.498 23.055 22.176 1.00 1.00 C ATOM 75 O GLN A 6 29.411 21.914 21.720 1.00 1.00 O ATOM 76 CB GLN A 6 28.063 23.709 24.128 1.00 1.00 C ATOM 77 CG GLN A 6 27.076 22.574 23.829 1.00 1.00 C ATOM 78 CD GLN A 6 25.666 22.963 24.266 1.00 1.00 C ATOM 79 OE1 GLN A 6 25.104 23.939 23.765 1.00 1.00 O ATOM 80 NE2 GLN A 6 25.057 22.246 25.169 1.00 1.00 N ATOM 0 H GLN A 6 29.989 25.198 24.420 1.00 1.00 H new ATOM 0 HA GLN A 6 29.755 22.377 24.181 1.00 1.00 H new ATOM 0 HB2 GLN A 6 28.061 23.934 25.195 1.00 1.00 H new ATOM 0 HB3 GLN A 6 27.755 24.617 23.610 1.00 1.00 H new ATOM 0 HG2 GLN A 6 27.084 22.349 22.762 1.00 1.00 H new ATOM 0 HG3 GLN A 6 27.387 21.667 24.348 1.00 1.00 H new ATOM 0 HE21 GLN A 6 25.526 21.439 25.581 1.00 1.00 H new ATOM 0 HE22 GLN A 6 24.112 22.492 25.463 1.00 1.00 H new ATOM 89 N ALA A 7 29.620 24.136 21.413 1.00 1.00 N ATOM 90 CA ALA A 7 29.664 24.038 19.959 1.00 1.00 C ATOM 91 C ALA A 7 28.313 23.589 19.407 1.00 1.00 C ATOM 92 O ALA A 7 27.839 22.500 19.723 1.00 1.00 O ATOM 93 CB ALA A 7 30.756 23.042 19.552 1.00 1.00 C ATOM 0 H ALA A 7 29.690 25.087 21.776 1.00 1.00 H new ATOM 0 HA ALA A 7 29.891 25.020 19.544 1.00 1.00 H new ATOM 0 HB1 ALA A 7 30.792 22.966 18.465 1.00 1.00 H new ATOM 0 HB2 ALA A 7 31.721 23.388 19.924 1.00 1.00 H new ATOM 0 HB3 ALA A 7 30.533 22.063 19.977 1.00 1.00 H new ATOM 99 N VAL A 8 27.702 24.443 18.584 1.00 1.00 N ATOM 100 CA VAL A 8 26.406 24.137 17.984 1.00 1.00 C ATOM 101 C VAL A 8 26.464 24.362 16.476 1.00 1.00 C ATOM 102 O VAL A 8 26.986 25.376 16.011 1.00 1.00 O ATOM 103 CB VAL A 8 25.318 25.019 18.604 1.00 1.00 C ATOM 104 CG1 VAL A 8 25.776 26.479 18.610 1.00 1.00 C ATOM 105 CG2 VAL A 8 24.034 24.895 17.783 1.00 1.00 C ATOM 0 H VAL A 8 28.085 25.351 18.319 1.00 1.00 H new ATOM 0 HA VAL A 8 26.165 23.092 18.178 1.00 1.00 H new ATOM 0 HB VAL A 8 25.132 24.694 19.628 1.00 1.00 H new ATOM 0 HG11 VAL A 8 24.999 27.102 19.052 1.00 1.00 H new ATOM 0 HG12 VAL A 8 26.691 26.571 19.195 1.00 1.00 H new ATOM 0 HG13 VAL A 8 25.965 26.805 17.587 1.00 1.00 H new ATOM 0 HG21 VAL A 8 23.259 25.522 18.223 1.00 1.00 H new ATOM 0 HG22 VAL A 8 24.224 25.218 16.759 1.00 1.00 H new ATOM 0 HG23 VAL A 8 23.703 23.857 17.780 1.00 1.00 H new ATOM 115 N GLY A 9 25.926 23.413 15.719 1.00 1.00 N ATOM 116 CA GLY A 9 25.926 23.518 14.265 1.00 1.00 C ATOM 117 C GLY A 9 27.254 23.039 13.676 1.00 1.00 C ATOM 118 O GLY A 9 27.502 23.196 12.480 1.00 1.00 O ATOM 0 H GLY A 9 25.487 22.568 16.084 1.00 1.00 H new ATOM 0 HA2 GLY A 9 25.108 22.925 13.855 1.00 1.00 H new ATOM 0 HA3 GLY A 9 25.747 24.553 13.972 1.00 1.00 H new ATOM 122 N PHE A 10 28.102 22.461 14.523 1.00 1.00 N ATOM 123 CA PHE A 10 29.402 21.971 14.075 1.00 1.00 C ATOM 124 C PHE A 10 29.631 20.541 14.555 1.00 1.00 C ATOM 125 O PHE A 10 29.134 20.144 15.610 1.00 1.00 O ATOM 126 CB PHE A 10 30.508 22.880 14.614 1.00 1.00 C ATOM 127 CG PHE A 10 30.365 24.263 14.017 1.00 1.00 C ATOM 128 CD1 PHE A 10 30.904 24.537 12.755 1.00 1.00 C ATOM 129 CD2 PHE A 10 29.697 25.269 14.722 1.00 1.00 C ATOM 130 CE1 PHE A 10 30.775 25.815 12.196 1.00 1.00 C ATOM 131 CE2 PHE A 10 29.568 26.549 14.162 1.00 1.00 C ATOM 132 CZ PHE A 10 30.109 26.820 12.900 1.00 1.00 C ATOM 0 H PHE A 10 27.914 22.321 15.516 1.00 1.00 H new ATOM 0 HA PHE A 10 29.422 21.979 12.985 1.00 1.00 H new ATOM 0 HB2 PHE A 10 30.450 22.935 15.701 1.00 1.00 H new ATOM 0 HB3 PHE A 10 31.486 22.466 14.367 1.00 1.00 H new ATOM 0 HD1 PHE A 10 31.421 23.761 12.210 1.00 1.00 H new ATOM 0 HD2 PHE A 10 29.281 25.061 15.697 1.00 1.00 H new ATOM 0 HE1 PHE A 10 31.191 26.023 11.221 1.00 1.00 H new ATOM 0 HE2 PHE A 10 29.051 27.326 14.705 1.00 1.00 H new ATOM 0 HZ PHE A 10 30.011 27.806 12.471 1.00 1.00 H new ATOM 142 N ARG A 11 30.384 19.768 13.779 1.00 1.00 N ATOM 143 CA ARG A 11 30.663 18.388 14.145 1.00 1.00 C ATOM 144 C ARG A 11 31.867 17.866 13.354 1.00 1.00 C ATOM 145 O ARG A 11 32.308 18.519 12.408 1.00 1.00 O ATOM 146 CB ARG A 11 29.431 17.531 13.855 1.00 1.00 C ATOM 147 CG ARG A 11 28.802 17.056 15.164 1.00 1.00 C ATOM 148 CD ARG A 11 27.680 16.078 14.828 1.00 1.00 C ATOM 149 NE ARG A 11 26.827 15.857 15.989 1.00 1.00 N ATOM 150 CZ ARG A 11 25.910 14.889 16.002 1.00 1.00 C ATOM 151 NH1 ARG A 11 25.754 14.116 14.958 1.00 1.00 N ATOM 152 NH2 ARG A 11 25.165 14.712 17.060 1.00 1.00 N ATOM 0 H ARG A 11 30.807 20.071 12.902 1.00 1.00 H new ATOM 0 HA ARG A 11 30.898 18.336 15.208 1.00 1.00 H new ATOM 0 HB2 ARG A 11 28.705 18.107 13.281 1.00 1.00 H new ATOM 0 HB3 ARG A 11 29.711 16.673 13.244 1.00 1.00 H new ATOM 0 HG2 ARG A 11 29.551 16.574 15.792 1.00 1.00 H new ATOM 0 HG3 ARG A 11 28.411 17.903 15.727 1.00 1.00 H new ATOM 0 HD2 ARG A 11 27.085 16.468 14.002 1.00 1.00 H new ATOM 0 HD3 ARG A 11 28.104 15.130 14.496 1.00 1.00 H new ATOM 0 HE ARG A 11 26.934 16.455 16.808 1.00 1.00 H new ATOM 0 HH11 ARG A 11 26.335 14.253 14.131 1.00 1.00 H new ATOM 0 HH12 ARG A 11 25.052 13.376 14.971 1.00 1.00 H new ATOM 0 HH21 ARG A 11 25.285 15.314 17.875 1.00 1.00 H new ATOM 0 HH22 ARG A 11 24.463 13.972 17.072 1.00 1.00 H new ATOM 166 N PRO A 12 32.417 16.723 13.708 1.00 1.00 N ATOM 167 CA PRO A 12 33.595 16.152 12.980 1.00 1.00 C ATOM 168 C PRO A 12 33.325 16.011 11.478 1.00 1.00 C ATOM 169 O PRO A 12 34.205 16.251 10.648 1.00 1.00 O ATOM 170 CB PRO A 12 33.798 14.777 13.626 1.00 1.00 C ATOM 171 CG PRO A 12 33.160 14.871 14.970 1.00 1.00 C ATOM 172 CD PRO A 12 31.996 15.848 14.824 1.00 1.00 C ATOM 0 HA PRO A 12 34.472 16.794 13.057 1.00 1.00 H new ATOM 0 HB2 PRO A 12 33.338 13.990 13.027 1.00 1.00 H new ATOM 0 HB3 PRO A 12 34.858 14.536 13.710 1.00 1.00 H new ATOM 0 HG2 PRO A 12 32.809 13.894 15.303 1.00 1.00 H new ATOM 0 HG3 PRO A 12 33.873 15.224 15.715 1.00 1.00 H new ATOM 0 HD2 PRO A 12 31.064 15.330 14.598 1.00 1.00 H new ATOM 0 HD3 PRO A 12 31.832 16.416 15.740 1.00 1.00 H new ATOM 180 N SER A 13 32.101 15.614 11.136 1.00 1.00 N ATOM 181 CA SER A 13 31.718 15.444 9.737 1.00 1.00 C ATOM 182 C SER A 13 31.745 16.776 8.997 1.00 1.00 C ATOM 183 O SER A 13 32.140 16.841 7.833 1.00 1.00 O ATOM 184 CB SER A 13 30.315 14.842 9.656 1.00 1.00 C ATOM 185 OG SER A 13 29.396 15.704 10.315 1.00 1.00 O ATOM 0 H SER A 13 31.361 15.405 11.806 1.00 1.00 H new ATOM 0 HA SER A 13 32.435 14.773 9.265 1.00 1.00 H new ATOM 0 HB2 SER A 13 30.023 14.709 8.614 1.00 1.00 H new ATOM 0 HB3 SER A 13 30.303 13.855 10.119 1.00 1.00 H new ATOM 0 HG SER A 13 28.495 15.322 10.264 1.00 1.00 H new ATOM 191 N LEU A 14 31.316 17.832 9.683 1.00 1.00 N ATOM 192 CA LEU A 14 31.286 19.165 9.088 1.00 1.00 C ATOM 193 C LEU A 14 32.700 19.624 8.725 1.00 1.00 C ATOM 194 O LEU A 14 32.921 20.195 7.659 1.00 1.00 O ATOM 195 CB LEU A 14 30.643 20.161 10.064 1.00 1.00 C ATOM 196 CG LEU A 14 29.108 20.069 9.982 1.00 1.00 C ATOM 197 CD1 LEU A 14 28.602 20.608 8.638 1.00 1.00 C ATOM 198 CD2 LEU A 14 28.672 18.607 10.139 1.00 1.00 C ATOM 0 H LEU A 14 30.986 17.791 10.647 1.00 1.00 H new ATOM 0 HA LEU A 14 30.691 19.125 8.176 1.00 1.00 H new ATOM 0 HB2 LEU A 14 30.974 19.950 11.081 1.00 1.00 H new ATOM 0 HB3 LEU A 14 30.967 21.174 9.827 1.00 1.00 H new ATOM 0 HG LEU A 14 28.682 20.672 10.784 1.00 1.00 H new ATOM 0 HD11 LEU A 14 27.515 20.533 8.602 1.00 1.00 H new ATOM 0 HD12 LEU A 14 28.898 21.652 8.530 1.00 1.00 H new ATOM 0 HD13 LEU A 14 29.033 20.023 7.826 1.00 1.00 H new ATOM 0 HD21 LEU A 14 27.585 18.543 10.081 1.00 1.00 H new ATOM 0 HD22 LEU A 14 29.114 18.008 9.343 1.00 1.00 H new ATOM 0 HD23 LEU A 14 29.006 18.229 11.105 1.00 1.00 H new ATOM 210 N THR A 15 33.657 19.362 9.610 1.00 1.00 N ATOM 211 CA THR A 15 35.038 19.752 9.351 1.00 1.00 C ATOM 212 C THR A 15 35.610 18.967 8.176 1.00 1.00 C ATOM 213 O THR A 15 36.439 19.473 7.418 1.00 1.00 O ATOM 214 CB THR A 15 35.895 19.502 10.590 1.00 1.00 C ATOM 215 OG1 THR A 15 35.765 18.146 10.996 1.00 1.00 O ATOM 216 CG2 THR A 15 35.430 20.417 11.714 1.00 1.00 C ATOM 0 H THR A 15 33.505 18.888 10.500 1.00 1.00 H new ATOM 0 HA THR A 15 35.050 20.814 9.106 1.00 1.00 H new ATOM 0 HB THR A 15 36.940 19.708 10.358 1.00 1.00 H new ATOM 0 HG1 THR A 15 34.991 17.743 10.549 1.00 1.00 H new ATOM 0 HG21 THR A 15 36.039 20.242 12.601 1.00 1.00 H new ATOM 0 HG22 THR A 15 35.532 21.457 11.403 1.00 1.00 H new ATOM 0 HG23 THR A 15 34.385 20.208 11.944 1.00 1.00 H new ATOM 224 N SER A 16 35.163 17.724 8.039 1.00 1.00 N ATOM 225 CA SER A 16 35.632 16.863 6.959 1.00 1.00 C ATOM 226 C SER A 16 34.796 17.076 5.702 1.00 1.00 C ATOM 227 O SER A 16 35.103 16.540 4.640 1.00 1.00 O ATOM 228 CB SER A 16 35.543 15.399 7.394 1.00 1.00 C ATOM 229 OG SER A 16 36.370 15.202 8.534 1.00 1.00 O ATOM 0 H SER A 16 34.479 17.291 8.659 1.00 1.00 H new ATOM 0 HA SER A 16 36.668 17.116 6.735 1.00 1.00 H new ATOM 0 HB2 SER A 16 34.511 15.138 7.628 1.00 1.00 H new ATOM 0 HB3 SER A 16 35.860 14.745 6.582 1.00 1.00 H new ATOM 0 HG SER A 16 35.891 15.489 9.339 1.00 1.00 H new ATOM 235 N ASP A 17 33.732 17.854 5.832 1.00 1.00 N ATOM 236 CA ASP A 17 32.850 18.126 4.705 1.00 1.00 C ATOM 237 C ASP A 17 32.339 16.816 4.097 1.00 1.00 C ATOM 238 O ASP A 17 32.108 16.727 2.890 1.00 1.00 O ATOM 239 CB ASP A 17 33.584 18.936 3.634 1.00 1.00 C ATOM 240 CG ASP A 17 33.821 20.363 4.124 1.00 1.00 C ATOM 241 OD1 ASP A 17 33.198 20.743 5.101 1.00 1.00 O ATOM 242 OD2 ASP A 17 34.623 21.052 3.516 1.00 1.00 O ATOM 0 H ASP A 17 33.458 18.307 6.704 1.00 1.00 H new ATOM 0 HA ASP A 17 32.001 18.705 5.070 1.00 1.00 H new ATOM 0 HB2 ASP A 17 34.537 18.462 3.398 1.00 1.00 H new ATOM 0 HB3 ASP A 17 32.999 18.952 2.714 1.00 1.00 H new ATOM 247 N GLY A 18 32.160 15.804 4.942 1.00 1.00 N ATOM 248 CA GLY A 18 31.670 14.506 4.482 1.00 1.00 C ATOM 249 C GLY A 18 32.788 13.676 3.858 1.00 1.00 C ATOM 250 O GLY A 18 32.561 12.556 3.404 1.00 1.00 O ATOM 0 H GLY A 18 32.345 15.856 5.944 1.00 1.00 H new ATOM 0 HA2 GLY A 18 31.236 13.962 5.321 1.00 1.00 H new ATOM 0 HA3 GLY A 18 30.874 14.654 3.752 1.00 1.00 H new ATOM 254 N ALA A 19 33.997 14.225 3.844 1.00 1.00 N ATOM 255 CA ALA A 19 35.139 13.512 3.282 1.00 1.00 C ATOM 256 C ALA A 19 35.434 12.265 4.100 1.00 1.00 C ATOM 257 O ALA A 19 35.788 11.218 3.558 1.00 1.00 O ATOM 258 CB ALA A 19 36.362 14.419 3.289 1.00 1.00 C ATOM 0 H ALA A 19 34.211 15.152 4.211 1.00 1.00 H new ATOM 0 HA ALA A 19 34.902 13.221 2.259 1.00 1.00 H new ATOM 0 HB1 ALA A 19 37.214 13.884 2.869 1.00 1.00 H new ATOM 0 HB2 ALA A 19 36.160 15.307 2.690 1.00 1.00 H new ATOM 0 HB3 ALA A 19 36.589 14.716 4.313 1.00 1.00 H new ATOM 264 N GLU A 20 35.285 12.392 5.412 1.00 1.00 N ATOM 265 CA GLU A 20 35.532 11.276 6.312 1.00 1.00 C ATOM 266 C GLU A 20 34.453 10.208 6.133 1.00 1.00 C ATOM 267 O GLU A 20 33.269 10.525 6.011 1.00 1.00 O ATOM 268 CB GLU A 20 35.544 11.775 7.765 1.00 1.00 C ATOM 269 CG GLU A 20 35.868 10.618 8.712 1.00 1.00 C ATOM 270 CD GLU A 20 35.917 11.120 10.152 1.00 1.00 C ATOM 271 OE1 GLU A 20 35.468 12.231 10.391 1.00 1.00 O ATOM 272 OE2 GLU A 20 36.398 10.385 10.997 1.00 1.00 O ATOM 0 H GLU A 20 34.995 13.254 5.874 1.00 1.00 H new ATOM 0 HA GLU A 20 36.502 10.837 6.077 1.00 1.00 H new ATOM 0 HB2 GLU A 20 36.283 12.568 7.880 1.00 1.00 H new ATOM 0 HB3 GLU A 20 34.575 12.204 8.019 1.00 1.00 H new ATOM 0 HG2 GLU A 20 35.114 9.837 8.616 1.00 1.00 H new ATOM 0 HG3 GLU A 20 36.825 10.172 8.441 1.00 1.00 H new ATOM 279 N VAL A 21 34.874 8.945 6.120 1.00 1.00 N ATOM 280 CA VAL A 21 33.945 7.829 5.962 1.00 1.00 C ATOM 281 C VAL A 21 34.042 6.896 7.166 1.00 1.00 C ATOM 282 O VAL A 21 35.137 6.515 7.580 1.00 1.00 O ATOM 283 CB VAL A 21 34.265 7.061 4.681 1.00 1.00 C ATOM 284 CG1 VAL A 21 33.498 5.740 4.672 1.00 1.00 C ATOM 285 CG2 VAL A 21 33.856 7.899 3.467 1.00 1.00 C ATOM 0 H VAL A 21 35.851 8.669 6.217 1.00 1.00 H new ATOM 0 HA VAL A 21 32.930 8.220 5.897 1.00 1.00 H new ATOM 0 HB VAL A 21 35.335 6.858 4.638 1.00 1.00 H new ATOM 0 HG11 VAL A 21 33.727 5.193 3.758 1.00 1.00 H new ATOM 0 HG12 VAL A 21 33.791 5.143 5.535 1.00 1.00 H new ATOM 0 HG13 VAL A 21 32.428 5.941 4.717 1.00 1.00 H new ATOM 0 HG21 VAL A 21 34.084 7.351 2.553 1.00 1.00 H new ATOM 0 HG22 VAL A 21 32.786 8.104 3.510 1.00 1.00 H new ATOM 0 HG23 VAL A 21 34.406 8.840 3.473 1.00 1.00 H new ATOM 295 N GLU A 22 32.891 6.551 7.737 1.00 1.00 N ATOM 296 CA GLU A 22 32.861 5.680 8.911 1.00 1.00 C ATOM 297 C GLU A 22 33.309 4.255 8.581 1.00 1.00 C ATOM 298 O GLU A 22 34.055 3.641 9.346 1.00 1.00 O ATOM 299 CB GLU A 22 31.448 5.640 9.494 1.00 1.00 C ATOM 300 CG GLU A 22 31.105 7.009 10.083 1.00 1.00 C ATOM 301 CD GLU A 22 29.668 7.018 10.593 1.00 1.00 C ATOM 302 OE1 GLU A 22 29.014 5.993 10.487 1.00 1.00 O ATOM 303 OE2 GLU A 22 29.241 8.052 11.080 1.00 1.00 O ATOM 0 H GLU A 22 31.974 6.857 7.411 1.00 1.00 H new ATOM 0 HA GLU A 22 33.559 6.094 9.639 1.00 1.00 H new ATOM 0 HB2 GLU A 22 30.730 5.375 8.718 1.00 1.00 H new ATOM 0 HB3 GLU A 22 31.382 4.873 10.265 1.00 1.00 H new ATOM 0 HG2 GLU A 22 31.789 7.244 10.898 1.00 1.00 H new ATOM 0 HG3 GLU A 22 31.234 7.782 9.325 1.00 1.00 H new ATOM 310 N LEU A 23 32.834 3.727 7.452 1.00 1.00 N ATOM 311 CA LEU A 23 33.180 2.363 7.050 1.00 1.00 C ATOM 312 C LEU A 23 33.950 2.348 5.734 1.00 1.00 C ATOM 313 O LEU A 23 33.478 2.871 4.727 1.00 1.00 O ATOM 314 CB LEU A 23 31.898 1.538 6.897 1.00 1.00 C ATOM 315 CG LEU A 23 32.240 0.063 6.651 1.00 1.00 C ATOM 316 CD1 LEU A 23 32.989 -0.508 7.861 1.00 1.00 C ATOM 317 CD2 LEU A 23 30.945 -0.725 6.431 1.00 1.00 C ATOM 0 H LEU A 23 32.215 4.217 6.806 1.00 1.00 H new ATOM 0 HA LEU A 23 33.817 1.932 7.822 1.00 1.00 H new ATOM 0 HB2 LEU A 23 31.288 1.632 7.795 1.00 1.00 H new ATOM 0 HB3 LEU A 23 31.306 1.924 6.067 1.00 1.00 H new ATOM 0 HG LEU A 23 32.875 -0.019 5.769 1.00 1.00 H new ATOM 0 HD11 LEU A 23 33.229 -1.556 7.679 1.00 1.00 H new ATOM 0 HD12 LEU A 23 33.910 0.053 8.017 1.00 1.00 H new ATOM 0 HD13 LEU A 23 32.361 -0.428 8.748 1.00 1.00 H new ATOM 0 HD21 LEU A 23 31.183 -1.774 6.256 1.00 1.00 H new ATOM 0 HD22 LEU A 23 30.312 -0.639 7.314 1.00 1.00 H new ATOM 0 HD23 LEU A 23 30.417 -0.323 5.566 1.00 1.00 H new ATOM 329 N SER A 24 35.124 1.718 5.752 1.00 1.00 N ATOM 330 CA SER A 24 35.964 1.615 4.559 1.00 1.00 C ATOM 331 C SER A 24 37.412 1.357 4.973 1.00 1.00 C ATOM 332 O SER A 24 38.351 1.645 4.230 1.00 1.00 O ATOM 333 CB SER A 24 35.874 2.907 3.736 1.00 1.00 C ATOM 334 OG SER A 24 37.085 3.114 3.026 1.00 1.00 O ATOM 0 H SER A 24 35.516 1.271 6.581 1.00 1.00 H new ATOM 0 HA SER A 24 35.613 0.786 3.945 1.00 1.00 H new ATOM 0 HB2 SER A 24 35.039 2.846 3.038 1.00 1.00 H new ATOM 0 HB3 SER A 24 35.679 3.754 4.393 1.00 1.00 H new ATOM 0 HG SER A 24 37.704 2.377 3.212 1.00 1.00 H new ATOM 340 N ALA A 25 37.590 0.854 6.185 1.00 1.00 N ATOM 341 CA ALA A 25 38.930 0.610 6.702 1.00 1.00 C ATOM 342 C ALA A 25 39.791 -0.174 5.712 1.00 1.00 C ATOM 343 O ALA A 25 40.925 0.221 5.440 1.00 1.00 O ATOM 344 CB ALA A 25 38.859 -0.146 8.029 1.00 1.00 C ATOM 0 H ALA A 25 36.834 0.609 6.824 1.00 1.00 H new ATOM 0 HA ALA A 25 39.397 1.583 6.858 1.00 1.00 H new ATOM 0 HB1 ALA A 25 39.868 -0.321 8.403 1.00 1.00 H new ATOM 0 HB2 ALA A 25 38.301 0.445 8.755 1.00 1.00 H new ATOM 0 HB3 ALA A 25 38.358 -1.102 7.877 1.00 1.00 H new ATOM 350 N PRO A 26 39.304 -1.269 5.183 1.00 1.00 N ATOM 351 CA PRO A 26 40.092 -2.093 4.224 1.00 1.00 C ATOM 352 C PRO A 26 40.606 -1.278 3.041 1.00 1.00 C ATOM 353 O PRO A 26 41.771 -1.390 2.665 1.00 1.00 O ATOM 354 CB PRO A 26 39.102 -3.150 3.738 1.00 1.00 C ATOM 355 CG PRO A 26 38.054 -3.235 4.798 1.00 1.00 C ATOM 356 CD PRO A 26 37.971 -1.844 5.430 1.00 1.00 C ATOM 0 HA PRO A 26 40.980 -2.511 4.699 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.668 -2.869 2.779 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.594 -4.112 3.595 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.094 -3.527 4.373 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.315 -3.986 5.544 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.185 -1.243 4.973 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.751 -1.901 6.496 1.00 1.00 H new ATOM 364 N VAL A 27 39.745 -0.429 2.479 1.00 1.00 N ATOM 365 CA VAL A 27 40.155 0.421 1.363 1.00 1.00 C ATOM 366 C VAL A 27 41.183 1.439 1.850 1.00 1.00 C ATOM 367 O VAL A 27 42.183 1.702 1.184 1.00 1.00 O ATOM 368 CB VAL A 27 38.951 1.157 0.771 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.433 2.154 -0.287 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.997 0.154 0.114 1.00 1.00 C ATOM 0 H VAL A 27 38.775 -0.313 2.773 1.00 1.00 H new ATOM 0 HA VAL A 27 40.593 -0.209 0.589 1.00 1.00 H new ATOM 0 HB VAL A 27 38.429 1.685 1.569 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.576 2.679 -0.709 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.109 2.875 0.173 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.957 1.619 -1.079 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.143 0.685 -0.305 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.519 -0.378 -0.681 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.650 -0.560 0.860 1.00 1.00 H new ATOM 380 N LEU A 28 40.912 2.016 3.015 1.00 1.00 N ATOM 381 CA LEU A 28 41.806 3.019 3.581 1.00 1.00 C ATOM 382 C LEU A 28 43.183 2.428 3.863 1.00 1.00 C ATOM 383 O LEU A 28 44.204 3.064 3.603 1.00 1.00 O ATOM 384 CB LEU A 28 41.220 3.584 4.881 1.00 1.00 C ATOM 385 CG LEU A 28 39.984 4.432 4.561 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.264 4.809 5.860 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.393 5.711 3.817 1.00 1.00 C ATOM 0 H LEU A 28 40.089 1.809 3.581 1.00 1.00 H new ATOM 0 HA LEU A 28 41.911 3.821 2.850 1.00 1.00 H new ATOM 0 HB2 LEU A 28 40.951 2.770 5.554 1.00 1.00 H new ATOM 0 HB3 LEU A 28 41.966 4.190 5.395 1.00 1.00 H new ATOM 0 HG LEU A 28 39.316 3.849 3.927 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.386 5.412 5.628 1.00 1.00 H new ATOM 0 HD12 LEU A 28 38.955 3.903 6.381 1.00 1.00 H new ATOM 0 HD13 LEU A 28 39.939 5.381 6.497 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.505 6.303 3.596 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.072 6.293 4.440 1.00 1.00 H new ATOM 0 HD23 LEU A 28 40.893 5.446 2.885 1.00 1.00 H new ATOM 399 N GLN A 29 43.212 1.215 4.397 1.00 1.00 N ATOM 400 CA GLN A 29 44.481 0.570 4.708 1.00 1.00 C ATOM 401 C GLN A 29 45.282 0.308 3.430 1.00 1.00 C ATOM 402 O GLN A 29 46.496 0.514 3.403 1.00 1.00 O ATOM 403 CB GLN A 29 44.222 -0.751 5.439 1.00 1.00 C ATOM 404 CG GLN A 29 45.549 -1.367 5.896 1.00 1.00 C ATOM 405 CD GLN A 29 45.295 -2.693 6.609 1.00 1.00 C ATOM 406 OE1 GLN A 29 44.781 -3.637 6.009 1.00 1.00 O ATOM 407 NE2 GLN A 29 45.624 -2.813 7.866 1.00 1.00 N ATOM 0 H GLN A 29 42.384 0.663 4.622 1.00 1.00 H new ATOM 0 HA GLN A 29 45.061 1.233 5.349 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.576 -0.579 6.300 1.00 1.00 H new ATOM 0 HB3 GLN A 29 43.698 -1.444 4.781 1.00 1.00 H new ATOM 0 HG2 GLN A 29 46.200 -1.527 5.036 1.00 1.00 H new ATOM 0 HG3 GLN A 29 46.067 -0.679 6.565 1.00 1.00 H new ATOM 0 HE21 GLN A 29 46.050 -2.028 8.359 1.00 1.00 H new ATOM 0 HE22 GLN A 29 45.456 -3.692 8.356 1.00 1.00 H new ATOM 416 N GLU A 30 44.604 -0.133 2.371 1.00 1.00 N ATOM 417 CA GLU A 30 45.281 -0.403 1.106 1.00 1.00 C ATOM 418 C GLU A 30 45.823 0.898 0.517 1.00 1.00 C ATOM 419 O GLU A 30 46.950 0.929 0.020 1.00 1.00 O ATOM 420 CB GLU A 30 44.295 -1.050 0.123 1.00 1.00 C ATOM 421 CG GLU A 30 45.021 -1.418 -1.165 1.00 1.00 C ATOM 422 CD GLU A 30 44.064 -2.135 -2.111 1.00 1.00 C ATOM 423 OE1 GLU A 30 43.015 -2.558 -1.650 1.00 1.00 O ATOM 424 OE2 GLU A 30 44.391 -2.250 -3.279 1.00 1.00 O ATOM 0 H GLU A 30 43.599 -0.309 2.364 1.00 1.00 H new ATOM 0 HA GLU A 30 46.113 -1.085 1.283 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.853 -1.941 0.570 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.477 -0.362 -0.093 1.00 1.00 H new ATOM 0 HG2 GLU A 30 45.413 -0.520 -1.642 1.00 1.00 H new ATOM 0 HG3 GLU A 30 45.874 -2.059 -0.942 1.00 1.00 H new ATOM 431 N ILE A 31 45.050 1.978 0.594 1.00 1.00 N ATOM 432 CA ILE A 31 45.519 3.264 0.076 1.00 1.00 C ATOM 433 C ILE A 31 46.730 3.744 0.878 1.00 1.00 C ATOM 434 O ILE A 31 47.706 4.229 0.309 1.00 1.00 O ATOM 435 CB ILE A 31 44.405 4.306 0.151 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.290 3.932 -0.832 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.974 5.679 -0.221 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.048 4.786 -0.563 1.00 1.00 C ATOM 0 H ILE A 31 44.115 1.993 1.001 1.00 1.00 H new ATOM 0 HA ILE A 31 45.809 3.132 -0.966 1.00 1.00 H new ATOM 0 HB ILE A 31 44.000 4.339 1.163 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.631 4.083 -1.856 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.044 2.875 -0.731 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.183 6.427 -0.169 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.770 5.944 0.475 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.375 5.644 -1.234 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.260 4.514 -1.266 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.701 4.613 0.456 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.297 5.840 -0.687 1.00 1.00 H new ATOM 450 N TYR A 32 46.665 3.613 2.199 1.00 1.00 N ATOM 451 CA TYR A 32 47.778 4.043 3.046 1.00 1.00 C ATOM 452 C TYR A 32 49.050 3.266 2.703 1.00 1.00 C ATOM 453 O TYR A 32 50.122 3.852 2.548 1.00 1.00 O ATOM 454 CB TYR A 32 47.437 3.820 4.523 1.00 1.00 C ATOM 455 CG TYR A 32 48.632 4.184 5.381 1.00 1.00 C ATOM 456 CD1 TYR A 32 48.944 5.527 5.612 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.426 3.176 5.946 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.046 5.865 6.407 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.530 3.516 6.739 1.00 1.00 C ATOM 460 CZ TYR A 32 50.838 4.860 6.967 1.00 1.00 C ATOM 461 OH TYR A 32 51.919 5.196 7.753 1.00 1.00 O ATOM 0 H TYR A 32 45.869 3.220 2.702 1.00 1.00 H new ATOM 0 HA TYR A 32 47.948 5.104 2.866 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.576 4.427 4.804 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.160 2.779 4.690 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.334 6.305 5.177 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.187 2.138 5.770 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.284 6.903 6.587 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.143 2.740 7.174 1.00 1.00 H new ATOM 0 HH TYR A 32 52.363 4.380 8.065 1.00 1.00 H new ATOM 471 N LEU A 33 48.923 1.943 2.580 1.00 1.00 N ATOM 472 CA LEU A 33 50.073 1.098 2.259 1.00 1.00 C ATOM 473 C LEU A 33 50.641 1.476 0.890 1.00 1.00 C ATOM 474 O LEU A 33 51.856 1.576 0.722 1.00 1.00 O ATOM 475 CB LEU A 33 49.656 -0.386 2.265 1.00 1.00 C ATOM 476 CG LEU A 33 50.849 -1.285 1.911 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.991 -1.055 2.909 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.412 -2.755 1.972 1.00 1.00 C ATOM 0 H LEU A 33 48.044 1.438 2.697 1.00 1.00 H new ATOM 0 HA LEU A 33 50.844 1.253 3.014 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.269 -0.656 3.247 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.849 -0.545 1.550 1.00 1.00 H new ATOM 0 HG LEU A 33 51.195 -1.043 0.906 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.834 -1.696 2.651 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.304 -0.012 2.870 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.648 -1.294 3.916 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.257 -3.396 1.721 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.064 -2.990 2.978 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.604 -2.924 1.260 1.00 1.00 H new ATOM 490 N SER A 34 49.755 1.708 -0.079 1.00 1.00 N ATOM 491 CA SER A 34 50.192 2.101 -1.418 1.00 1.00 C ATOM 492 C SER A 34 50.910 3.450 -1.347 1.00 1.00 C ATOM 493 O SER A 34 51.837 3.715 -2.115 1.00 1.00 O ATOM 494 CB SER A 34 48.994 2.204 -2.367 1.00 1.00 C ATOM 495 OG SER A 34 48.089 3.184 -1.882 1.00 1.00 O ATOM 0 H SER A 34 48.744 1.632 0.035 1.00 1.00 H new ATOM 0 HA SER A 34 50.874 1.342 -1.800 1.00 1.00 H new ATOM 0 HB2 SER A 34 49.332 2.470 -3.369 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.494 1.239 -2.445 1.00 1.00 H new ATOM 0 HG SER A 34 48.220 3.302 -0.918 1.00 1.00 H new ATOM 501 N GLY A 35 50.478 4.302 -0.421 1.00 1.00 N ATOM 502 CA GLY A 35 51.091 5.615 -0.261 1.00 1.00 C ATOM 503 C GLY A 35 52.556 5.495 0.141 1.00 1.00 C ATOM 504 O GLY A 35 53.377 6.296 -0.291 1.00 1.00 O ATOM 0 H GLY A 35 49.712 4.108 0.224 1.00 1.00 H new ATOM 0 HA2 GLY A 35 51.012 6.172 -1.195 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.549 6.182 0.496 1.00 1.00 H new ATOM 508 N LEU A 36 52.903 4.509 0.958 1.00 1.00 N ATOM 509 CA LEU A 36 54.296 4.362 1.374 1.00 1.00 C ATOM 510 C LEU A 36 55.191 4.097 0.171 1.00 1.00 C ATOM 511 O LEU A 36 56.284 4.657 0.074 1.00 1.00 O ATOM 512 CB LEU A 36 54.461 3.208 2.375 1.00 1.00 C ATOM 513 CG LEU A 36 54.137 3.669 3.802 1.00 1.00 C ATOM 514 CD1 LEU A 36 52.653 3.993 3.914 1.00 1.00 C ATOM 515 CD2 LEU A 36 54.477 2.547 4.784 1.00 1.00 C ATOM 0 H LEU A 36 52.260 3.815 1.339 1.00 1.00 H new ATOM 0 HA LEU A 36 54.588 5.296 1.854 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.804 2.384 2.097 1.00 1.00 H new ATOM 0 HB3 LEU A 36 55.482 2.829 2.334 1.00 1.00 H new ATOM 0 HG LEU A 36 54.723 4.558 4.034 1.00 1.00 H new ATOM 0 HD11 LEU A 36 52.428 4.320 4.929 1.00 1.00 H new ATOM 0 HD12 LEU A 36 52.400 4.788 3.212 1.00 1.00 H new ATOM 0 HD13 LEU A 36 52.068 3.103 3.681 1.00 1.00 H new ATOM 0 HD21 LEU A 36 54.248 2.870 5.799 1.00 1.00 H new ATOM 0 HD22 LEU A 36 53.888 1.662 4.544 1.00 1.00 H new ATOM 0 HD23 LEU A 36 55.538 2.308 4.710 1.00 1.00 H new ATOM 527 N ARG A 37 54.743 3.249 -0.741 1.00 1.00 N ATOM 528 CA ARG A 37 55.549 2.939 -1.913 1.00 1.00 C ATOM 529 C ARG A 37 55.772 4.184 -2.765 1.00 1.00 C ATOM 530 O ARG A 37 56.885 4.441 -3.230 1.00 1.00 O ATOM 531 CB ARG A 37 54.863 1.861 -2.751 1.00 1.00 C ATOM 532 CG ARG A 37 55.767 1.479 -3.922 1.00 1.00 C ATOM 533 CD ARG A 37 55.108 0.366 -4.735 1.00 1.00 C ATOM 534 NE ARG A 37 53.880 0.860 -5.346 1.00 1.00 N ATOM 535 CZ ARG A 37 53.073 0.052 -6.033 1.00 1.00 C ATOM 536 NH1 ARG A 37 53.402 -1.200 -6.219 1.00 1.00 N ATOM 537 NH2 ARG A 37 51.959 0.512 -6.539 1.00 1.00 N ATOM 0 H ARG A 37 53.843 2.771 -0.696 1.00 1.00 H new ATOM 0 HA ARG A 37 56.517 2.573 -1.572 1.00 1.00 H new ATOM 0 HB2 ARG A 37 54.655 0.985 -2.137 1.00 1.00 H new ATOM 0 HB3 ARG A 37 53.905 2.227 -3.121 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.947 2.348 -4.555 1.00 1.00 H new ATOM 0 HG3 ARG A 37 56.738 1.148 -3.553 1.00 1.00 H new ATOM 0 HD2 ARG A 37 55.792 0.013 -5.507 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.887 -0.485 -4.091 1.00 1.00 H new ATOM 0 HE ARG A 37 53.633 1.845 -5.246 1.00 1.00 H new ATOM 0 HH11 ARG A 37 54.277 -1.559 -5.838 1.00 1.00 H new ATOM 0 HH12 ARG A 37 52.783 -1.817 -6.745 1.00 1.00 H new ATOM 0 HH21 ARG A 37 51.706 1.491 -6.408 1.00 1.00 H new ATOM 0 HH22 ARG A 37 51.343 -0.108 -7.064 1.00 1.00 H new ATOM 551 N SER A 38 54.712 4.959 -2.949 1.00 1.00 N ATOM 552 CA SER A 38 54.789 6.192 -3.726 1.00 1.00 C ATOM 553 C SER A 38 55.586 7.266 -2.988 1.00 1.00 C ATOM 554 O SER A 38 56.307 8.052 -3.601 1.00 1.00 O ATOM 555 CB SER A 38 53.377 6.716 -3.991 1.00 1.00 C ATOM 556 OG SER A 38 52.717 6.934 -2.748 1.00 1.00 O ATOM 0 H SER A 38 53.787 4.757 -2.571 1.00 1.00 H new ATOM 0 HA SER A 38 55.295 5.968 -4.665 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.422 7.644 -4.560 1.00 1.00 H new ATOM 0 HB3 SER A 38 52.817 6.000 -4.593 1.00 1.00 H new ATOM 0 HG SER A 38 53.129 6.375 -2.057 1.00 1.00 H new ATOM 562 N TRP A 39 55.436 7.292 -1.671 1.00 1.00 N ATOM 563 CA TRP A 39 56.116 8.273 -0.831 1.00 1.00 C ATOM 564 C TRP A 39 57.631 8.164 -0.939 1.00 1.00 C ATOM 565 O TRP A 39 58.336 9.167 -0.845 1.00 1.00 O ATOM 566 CB TRP A 39 55.692 8.099 0.627 1.00 1.00 C ATOM 567 CG TRP A 39 54.244 8.474 0.816 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.393 8.911 -0.154 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.464 8.447 2.051 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.158 9.164 0.417 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.150 8.893 1.767 1.00 1.00 C ATOM 572 CE3 TRP A 39 53.767 8.088 3.379 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.176 8.979 2.759 1.00 1.00 C ATOM 574 CZ3 TRP A 39 52.785 8.172 4.380 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.493 8.619 4.070 1.00 1.00 C ATOM 0 H TRP A 39 54.845 6.640 -1.156 1.00 1.00 H new ATOM 0 HA TRP A 39 55.826 9.262 -1.186 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.847 7.065 0.934 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.319 8.719 1.268 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.641 9.039 -1.197 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.350 9.510 -0.101 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.760 7.746 3.629 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.181 9.322 2.515 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 53.027 7.891 5.394 1.00 1.00 H new ATOM 0 HH2 TRP A 39 50.743 8.685 4.845 1.00 1.00 H new ATOM 586 N LYS A 40 58.138 6.954 -1.115 1.00 1.00 N ATOM 587 CA LYS A 40 59.580 6.773 -1.215 1.00 1.00 C ATOM 588 C LYS A 40 60.144 7.644 -2.336 1.00 1.00 C ATOM 589 O LYS A 40 61.213 8.233 -2.166 1.00 1.00 O ATOM 590 CB LYS A 40 59.906 5.306 -1.491 1.00 1.00 C ATOM 591 CG LYS A 40 61.425 5.107 -1.469 1.00 1.00 C ATOM 592 CD LYS A 40 61.759 3.628 -1.671 1.00 1.00 C ATOM 593 CE LYS A 40 63.279 3.443 -1.629 1.00 1.00 C ATOM 594 NZ LYS A 40 63.611 2.001 -1.812 1.00 1.00 N ATOM 0 H LYS A 40 57.588 6.099 -1.190 1.00 1.00 H new ATOM 0 HA LYS A 40 60.035 7.070 -0.270 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.434 4.670 -0.741 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.504 5.009 -2.460 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.890 5.704 -2.253 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.832 5.454 -0.520 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.286 3.027 -0.894 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.365 3.281 -2.626 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.750 4.037 -2.412 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.673 3.800 -0.677 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.643 1.876 -1.783 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.174 1.445 -1.050 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.248 1.675 -2.731 1.00 1.00 H new ATOM 608 N ARG A 41 59.473 7.744 -3.473 1.00 1.00 N ATOM 609 CA ARG A 41 60.020 8.572 -4.546 1.00 1.00 C ATOM 610 C ARG A 41 60.137 10.036 -4.100 1.00 1.00 C ATOM 611 O ARG A 41 61.133 10.722 -4.330 1.00 1.00 O ATOM 612 CB ARG A 41 59.123 8.478 -5.783 1.00 1.00 C ATOM 613 CG ARG A 41 59.278 7.092 -6.413 1.00 1.00 C ATOM 614 CD ARG A 41 58.334 6.952 -7.608 1.00 1.00 C ATOM 615 NE ARG A 41 58.684 7.923 -8.642 1.00 1.00 N ATOM 616 CZ ARG A 41 59.625 7.661 -9.549 1.00 1.00 C ATOM 617 NH1 ARG A 41 60.247 6.514 -9.531 1.00 1.00 N ATOM 618 NH2 ARG A 41 59.928 8.551 -10.459 1.00 1.00 N ATOM 0 H ARG A 41 58.585 7.285 -3.677 1.00 1.00 H new ATOM 0 HA ARG A 41 61.017 8.205 -4.790 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.083 8.651 -5.507 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.394 9.250 -6.503 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.309 6.943 -6.734 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.059 6.321 -5.674 1.00 1.00 H new ATOM 0 HD2 ARG A 41 58.394 5.941 -8.012 1.00 1.00 H new ATOM 0 HD3 ARG A 41 57.304 7.106 -7.287 1.00 1.00 H new ATOM 0 HE ARG A 41 58.198 8.820 -8.670 1.00 1.00 H new ATOM 0 HH11 ARG A 41 60.013 5.818 -8.823 1.00 1.00 H new ATOM 0 HH12 ARG A 41 60.967 6.313 -10.225 1.00 1.00 H new ATOM 0 HH21 ARG A 41 59.444 9.449 -10.476 1.00 1.00 H new ATOM 0 HH22 ARG A 41 60.649 8.347 -11.152 1.00 1.00 H new ATOM 632 N HIS A 42 59.075 10.458 -3.429 1.00 1.00 N ATOM 633 CA HIS A 42 58.963 11.809 -2.879 1.00 1.00 C ATOM 634 C HIS A 42 59.896 11.983 -1.676 1.00 1.00 C ATOM 635 O HIS A 42 60.445 13.060 -1.440 1.00 1.00 O ATOM 636 CB HIS A 42 57.516 12.061 -2.458 1.00 1.00 C ATOM 637 CG HIS A 42 56.647 12.184 -3.682 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.103 11.081 -4.324 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.221 13.278 -4.392 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.387 11.534 -5.371 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.426 12.865 -5.458 1.00 1.00 N ATOM 0 H HIS A 42 58.260 9.872 -3.248 1.00 1.00 H new ATOM 0 HA HIS A 42 59.255 12.529 -3.643 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.162 11.244 -1.829 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.453 12.972 -1.862 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.223 10.105 -4.053 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.465 14.304 -4.159 1.00 1.00 H new ATOM 0 HE1 HIS A 42 54.847 10.898 -6.057 1.00 1.00 H new ATOM 649 N LEU A 43 60.064 10.903 -0.929 1.00 1.00 N ATOM 650 CA LEU A 43 60.920 10.876 0.257 1.00 1.00 C ATOM 651 C LEU A 43 62.390 10.679 -0.126 1.00 1.00 C ATOM 652 O LEU A 43 63.268 10.727 0.732 1.00 1.00 O ATOM 653 CB LEU A 43 60.484 9.752 1.201 1.00 1.00 C ATOM 654 CG LEU A 43 60.999 10.012 2.625 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.271 11.215 3.244 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.745 8.771 3.484 1.00 1.00 C ATOM 0 H LEU A 43 59.609 10.012 -1.126 1.00 1.00 H new ATOM 0 HA LEU A 43 60.818 11.836 0.762 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.397 9.678 1.210 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.865 8.797 0.839 1.00 1.00 H new ATOM 0 HG LEU A 43 62.067 10.228 2.584 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.646 11.388 4.253 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.449 12.101 2.634 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.201 11.011 3.285 1.00 1.00 H new ATOM 0 HD21 LEU A 43 61.108 8.949 4.496 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.676 8.562 3.514 1.00 1.00 H new ATOM 0 HD23 LEU A 43 61.270 7.918 3.055 1.00 1.00 H new ATOM 668 N SER A 44 62.665 10.404 -1.400 1.00 1.00 N ATOM 669 CA SER A 44 64.033 10.134 -1.837 1.00 1.00 C ATOM 670 C SER A 44 64.982 11.284 -1.503 1.00 1.00 C ATOM 671 O SER A 44 66.090 11.032 -1.027 1.00 1.00 O ATOM 672 CB SER A 44 64.049 9.884 -3.347 1.00 1.00 C ATOM 673 OG SER A 44 65.384 9.963 -3.828 1.00 1.00 O ATOM 0 H SER A 44 61.966 10.362 -2.141 1.00 1.00 H new ATOM 0 HA SER A 44 64.381 9.250 -1.302 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.629 8.903 -3.568 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.425 10.619 -3.854 1.00 1.00 H new ATOM 0 HG SER A 44 65.394 9.801 -4.795 1.00 1.00 H new ATOM 679 N ARG A 45 64.601 12.532 -1.761 1.00 1.00 N ATOM 680 CA ARG A 45 65.526 13.623 -1.465 1.00 1.00 C ATOM 681 C ARG A 45 65.873 13.657 0.018 1.00 1.00 C ATOM 682 O ARG A 45 67.046 13.731 0.388 1.00 1.00 O ATOM 683 CB ARG A 45 64.916 14.970 -1.862 1.00 1.00 C ATOM 684 CG ARG A 45 64.864 15.098 -3.389 1.00 1.00 C ATOM 685 CD ARG A 45 64.147 16.399 -3.776 1.00 1.00 C ATOM 686 NE ARG A 45 64.894 17.562 -3.303 1.00 1.00 N ATOM 687 CZ ARG A 45 64.407 18.791 -3.449 1.00 1.00 C ATOM 688 NH1 ARG A 45 63.243 18.966 -4.016 1.00 1.00 N ATOM 689 NH2 ARG A 45 65.089 19.823 -3.029 1.00 1.00 N ATOM 0 H ARG A 45 63.702 12.807 -2.156 1.00 1.00 H new ATOM 0 HA ARG A 45 66.434 13.448 -2.043 1.00 1.00 H new ATOM 0 HB2 ARG A 45 63.912 15.059 -1.448 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.507 15.783 -1.441 1.00 1.00 H new ATOM 0 HG2 ARG A 45 65.874 15.093 -3.798 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.342 14.243 -3.818 1.00 1.00 H new ATOM 0 HD2 ARG A 45 64.034 16.449 -4.859 1.00 1.00 H new ATOM 0 HD3 ARG A 45 63.144 16.407 -3.350 1.00 1.00 H new ATOM 0 HE ARG A 45 65.801 17.430 -2.855 1.00 1.00 H new ATOM 0 HH11 ARG A 45 62.710 18.161 -4.345 1.00 1.00 H new ATOM 0 HH12 ARG A 45 62.867 19.907 -4.129 1.00 1.00 H new ATOM 0 HH21 ARG A 45 65.998 19.688 -2.587 1.00 1.00 H new ATOM 0 HH22 ARG A 45 64.712 20.764 -3.143 1.00 1.00 H new ATOM 703 N PHE A 46 64.850 13.613 0.862 1.00 1.00 N ATOM 704 CA PHE A 46 65.045 13.649 2.307 1.00 1.00 C ATOM 705 C PHE A 46 65.749 12.393 2.802 1.00 1.00 C ATOM 706 O PHE A 46 66.601 12.448 3.690 1.00 1.00 O ATOM 707 CB PHE A 46 63.694 13.770 3.011 1.00 1.00 C ATOM 708 CG PHE A 46 63.090 15.123 2.732 1.00 1.00 C ATOM 709 CD1 PHE A 46 62.256 15.303 1.625 1.00 1.00 C ATOM 710 CD2 PHE A 46 63.356 16.192 3.590 1.00 1.00 C ATOM 711 CE1 PHE A 46 61.686 16.558 1.376 1.00 1.00 C ATOM 712 CE2 PHE A 46 62.788 17.447 3.343 1.00 1.00 C ATOM 713 CZ PHE A 46 61.953 17.630 2.235 1.00 1.00 C ATOM 0 H PHE A 46 63.874 13.552 0.571 1.00 1.00 H new ATOM 0 HA PHE A 46 65.668 14.513 2.537 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.022 12.984 2.666 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.820 13.633 4.085 1.00 1.00 H new ATOM 0 HD1 PHE A 46 62.051 14.475 0.962 1.00 1.00 H new ATOM 0 HD2 PHE A 46 64.001 16.050 4.445 1.00 1.00 H new ATOM 0 HE1 PHE A 46 61.041 16.698 0.521 1.00 1.00 H new ATOM 0 HE2 PHE A 46 62.994 18.274 4.007 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.515 18.598 2.043 1.00 1.00 H new ATOM 723 N TRP A 47 65.367 11.259 2.230 1.00 1.00 N ATOM 724 CA TRP A 47 65.944 9.979 2.619 1.00 1.00 C ATOM 725 C TRP A 47 67.442 9.939 2.333 1.00 1.00 C ATOM 726 O TRP A 47 68.223 9.438 3.143 1.00 1.00 O ATOM 727 CB TRP A 47 65.242 8.837 1.881 1.00 1.00 C ATOM 728 CG TRP A 47 66.006 7.569 2.078 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.718 6.940 1.117 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.145 6.764 3.287 1.00 1.00 C ATOM 731 NE1 TRP A 47 67.293 5.804 1.659 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.968 5.651 2.994 1.00 1.00 C ATOM 733 CE3 TRP A 47 65.644 6.892 4.597 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.283 4.697 3.966 1.00 1.00 C ATOM 735 CZ3 TRP A 47 65.957 5.934 5.577 1.00 1.00 C ATOM 736 CH2 TRP A 47 66.776 4.840 5.262 1.00 1.00 C ATOM 0 H TRP A 47 64.661 11.199 1.496 1.00 1.00 H new ATOM 0 HA TRP A 47 65.798 9.857 3.692 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.224 8.722 2.253 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.169 9.068 0.818 1.00 1.00 H new ATOM 0 HD1 TRP A 47 66.821 7.270 0.094 1.00 1.00 H new ATOM 0 HE1 TRP A 47 67.885 5.158 1.137 1.00 1.00 H new ATOM 0 HE3 TRP A 47 65.015 7.732 4.851 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.913 3.856 3.718 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 65.565 6.041 6.578 1.00 1.00 H new ATOM 0 HH2 TRP A 47 67.015 4.108 6.020 1.00 1.00 H new ATOM 747 N ASN A 48 67.842 10.480 1.185 1.00 1.00 N ATOM 748 CA ASN A 48 69.256 10.505 0.820 1.00 1.00 C ATOM 749 C ASN A 48 70.049 11.354 1.812 1.00 1.00 C ATOM 750 O ASN A 48 71.155 10.988 2.213 1.00 1.00 O ATOM 751 CB ASN A 48 69.418 11.081 -0.588 1.00 1.00 C ATOM 752 CG ASN A 48 70.894 11.132 -0.980 1.00 1.00 C ATOM 753 OD1 ASN A 48 71.691 10.314 -0.522 1.00 1.00 O ATOM 754 ND2 ASN A 48 71.309 12.055 -1.804 1.00 1.00 N ATOM 0 H ASN A 48 67.216 10.902 0.499 1.00 1.00 H new ATOM 0 HA ASN A 48 69.639 9.485 0.843 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.867 10.470 -1.303 1.00 1.00 H new ATOM 0 HB3 ASN A 48 68.990 12.083 -0.629 1.00 1.00 H new ATOM 0 HD21 ASN A 48 72.293 12.098 -2.068 1.00 1.00 H new ATOM 0 HD22 ASN A 48 70.649 12.733 -2.184 1.00 1.00 H new ATOM 761 N ASP A 49 69.475 12.488 2.209 1.00 1.00 N ATOM 762 CA ASP A 49 70.145 13.373 3.159 1.00 1.00 C ATOM 763 C ASP A 49 69.732 13.022 4.584 1.00 1.00 C ATOM 764 O ASP A 49 68.613 13.314 5.008 1.00 1.00 O ATOM 765 CB ASP A 49 69.792 14.840 2.871 1.00 1.00 C ATOM 766 CG ASP A 49 70.569 15.755 3.813 1.00 1.00 C ATOM 767 OD1 ASP A 49 71.233 15.236 4.694 1.00 1.00 O ATOM 768 OD2 ASP A 49 70.492 16.961 3.637 1.00 1.00 O ATOM 0 H ASP A 49 68.561 12.812 1.893 1.00 1.00 H new ATOM 0 HA ASP A 49 71.221 13.239 3.050 1.00 1.00 H new ATOM 0 HB2 ASP A 49 70.029 15.084 1.835 1.00 1.00 H new ATOM 0 HB3 ASP A 49 68.721 14.997 2.998 1.00 1.00 H new ATOM 773 N PHE A 50 70.648 12.398 5.315 1.00 1.00 N ATOM 774 CA PHE A 50 70.379 12.009 6.692 1.00 1.00 C ATOM 775 C PHE A 50 69.766 13.171 7.462 1.00 1.00 C ATOM 776 O PHE A 50 70.492 14.107 7.759 1.00 1.00 O ATOM 777 CB PHE A 50 71.676 11.565 7.367 1.00 1.00 C ATOM 778 CG PHE A 50 72.160 10.295 6.719 1.00 1.00 C ATOM 779 CD1 PHE A 50 71.653 9.061 7.141 1.00 1.00 C ATOM 780 CD2 PHE A 50 73.108 10.351 5.691 1.00 1.00 C ATOM 781 CE1 PHE A 50 72.096 7.881 6.537 1.00 1.00 C ATOM 782 CE2 PHE A 50 73.550 9.170 5.084 1.00 1.00 C ATOM 783 CZ PHE A 50 73.043 7.934 5.508 1.00 1.00 C ATOM 784 OXT PHE A 50 68.580 13.113 7.740 1.00 1.00 O ATOM 0 H PHE A 50 71.579 12.152 4.978 1.00 1.00 H new ATOM 0 HA PHE A 50 69.672 11.180 6.690 1.00 1.00 H new ATOM 0 HB2 PHE A 50 72.432 12.345 7.277 1.00 1.00 H new ATOM 0 HB3 PHE A 50 71.509 11.404 8.432 1.00 1.00 H new ATOM 0 HD1 PHE A 50 70.920 9.020 7.933 1.00 1.00 H new ATOM 0 HD2 PHE A 50 73.498 11.304 5.367 1.00 1.00 H new ATOM 0 HE1 PHE A 50 71.707 6.928 6.864 1.00 1.00 H new ATOM 0 HE2 PHE A 50 74.281 9.211 4.290 1.00 1.00 H new ATOM 0 HZ PHE A 50 73.383 7.022 5.040 1.00 1.00 H new TER 794 PHE A 50