USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00913 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 162:sc=-0.000259 (180deg=-0.13) USER MOD Single : A 23 ASN : amide:sc= -1.74 K(o=-1.7,f=-1.2) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot -95:sc= 0.0241 USER MOD Single : A 34 ASN : amide:sc= -0.766 X(o=-0.77,f=-0.29) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc=-0.00229 X(o=-0.0023,f=-0.087) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.582 -2.234 -4.483 1.00 70.35 N ATOM 2 CA GLY A 1 -13.530 -2.963 -3.231 1.00 71.52 C ATOM 3 C GLY A 1 -14.496 -2.412 -2.200 1.00 74.32 C ATOM 4 O GLY A 1 -14.393 -1.253 -1.797 1.00 50.44 O ATOM 0 H1 GLY A 1 -12.904 -2.648 -5.154 1.00 70.35 H new ATOM 0 H2 GLY A 1 -14.542 -2.293 -4.879 1.00 70.35 H new ATOM 0 H3 GLY A 1 -13.337 -1.237 -4.315 1.00 70.35 H new ATOM 0 HA2 GLY A 1 -13.759 -4.013 -3.415 1.00 71.52 H new ATOM 0 HA3 GLY A 1 -12.516 -2.923 -2.833 1.00 71.52 H new ATOM 8 N THR A 2 -15.439 -3.244 -1.770 1.00 11.52 N ATOM 9 CA THR A 2 -16.429 -2.833 -0.783 1.00 53.32 C ATOM 10 C THR A 2 -15.762 -2.419 0.524 1.00 74.51 C ATOM 11 O THR A 2 -16.369 -1.740 1.353 1.00 22.02 O ATOM 12 CB THR A 2 -17.438 -3.962 -0.496 1.00 51.42 C ATOM 13 OG1 THR A 2 -16.750 -5.212 -0.364 1.00 23.34 O ATOM 14 CG2 THR A 2 -18.472 -4.060 -1.607 1.00 53.11 C ATOM 0 H THR A 2 -15.538 -4.207 -2.090 1.00 11.52 H new ATOM 0 HA THR A 2 -16.960 -1.979 -1.204 1.00 53.32 H new ATOM 0 HB THR A 2 -17.953 -3.731 0.437 1.00 51.42 H new ATOM 0 HG1 THR A 2 -17.398 -5.924 -0.180 1.00 23.34 H new ATOM 0 HG21 THR A 2 -19.173 -4.864 -1.382 1.00 53.11 H new ATOM 0 HG22 THR A 2 -19.014 -3.117 -1.684 1.00 53.11 H new ATOM 0 HG23 THR A 2 -17.972 -4.269 -2.552 1.00 53.11 H new ATOM 22 N TRP A 3 -14.512 -2.830 0.701 1.00 71.23 N ATOM 23 CA TRP A 3 -13.764 -2.499 1.909 1.00 3.25 C ATOM 24 C TRP A 3 -13.821 -1.003 2.191 1.00 44.20 C ATOM 25 O TRP A 3 -13.747 -0.576 3.344 1.00 64.13 O ATOM 26 CB TRP A 3 -12.309 -2.948 1.770 1.00 4.15 C ATOM 27 CG TRP A 3 -12.167 -4.393 1.391 1.00 63.14 C ATOM 28 CD1 TRP A 3 -11.979 -4.896 0.136 1.00 23.14 C ATOM 29 CD2 TRP A 3 -12.204 -5.518 2.275 1.00 2.23 C ATOM 30 NE1 TRP A 3 -11.897 -6.268 0.186 1.00 62.44 N ATOM 31 CE2 TRP A 3 -12.031 -6.674 1.488 1.00 0.31 C ATOM 32 CE3 TRP A 3 -12.364 -5.662 3.656 1.00 25.21 C ATOM 33 CZ2 TRP A 3 -12.015 -7.952 2.037 1.00 64.10 C ATOM 34 CZ3 TRP A 3 -12.348 -6.933 4.199 1.00 73.12 C ATOM 35 CH2 TRP A 3 -12.174 -8.065 3.391 1.00 0.11 C ATOM 0 H TRP A 3 -13.995 -3.392 0.025 1.00 71.23 H new ATOM 0 HA TRP A 3 -14.222 -3.026 2.746 1.00 3.25 H new ATOM 0 HB2 TRP A 3 -11.816 -2.332 1.018 1.00 4.15 H new ATOM 0 HB3 TRP A 3 -11.791 -2.774 2.713 1.00 4.15 H new ATOM 0 HD1 TRP A 3 -11.905 -4.304 -0.764 1.00 23.14 H new ATOM 0 HE1 TRP A 3 -11.759 -6.883 -0.616 1.00 62.44 H new ATOM 0 HE3 TRP A 3 -12.498 -4.796 4.287 1.00 25.21 H new ATOM 0 HZ2 TRP A 3 -11.882 -8.825 1.416 1.00 64.10 H new ATOM 0 HZ3 TRP A 3 -12.472 -7.056 5.265 1.00 73.12 H new ATOM 0 HH2 TRP A 3 -12.165 -9.045 3.846 1.00 0.11 H new ATOM 46 N ASP A 4 -13.953 -0.208 1.133 1.00 35.01 N ATOM 47 CA ASP A 4 -14.023 1.242 1.270 1.00 52.52 C ATOM 48 C ASP A 4 -15.240 1.653 2.090 1.00 53.13 C ATOM 49 O ASP A 4 -15.130 2.444 3.029 1.00 1.00 O ATOM 50 CB ASP A 4 -14.073 1.903 -0.109 1.00 13.13 C ATOM 51 CG ASP A 4 -12.714 1.949 -0.779 1.00 22.43 C ATOM 52 OD1 ASP A 4 -12.089 3.030 -0.779 1.00 41.32 O ATOM 53 OD2 ASP A 4 -12.275 0.903 -1.302 1.00 72.34 O ATOM 0 H ASP A 4 -14.014 -0.544 0.172 1.00 35.01 H new ATOM 0 HA ASP A 4 -13.127 1.577 1.793 1.00 52.52 H new ATOM 0 HB2 ASP A 4 -14.770 1.357 -0.745 1.00 13.13 H new ATOM 0 HB3 ASP A 4 -14.460 2.917 -0.009 1.00 13.13 H new ATOM 59 N ASP A 5 -16.399 1.113 1.731 1.00 23.12 N ATOM 60 CA ASP A 5 -17.639 1.426 2.433 1.00 2.20 C ATOM 61 C ASP A 5 -17.730 0.648 3.743 1.00 12.15 C ATOM 62 O ASP A 5 -18.087 1.202 4.782 1.00 24.44 O ATOM 63 CB ASP A 5 -18.844 1.107 1.549 1.00 11.54 C ATOM 64 CG ASP A 5 -19.893 2.202 1.584 1.00 0.34 C ATOM 65 OD1 ASP A 5 -20.772 2.155 2.470 1.00 64.24 O ATOM 66 OD2 ASP A 5 -19.833 3.105 0.723 1.00 72.35 O ATOM 0 H ASP A 5 -16.506 0.456 0.958 1.00 23.12 H new ATOM 0 HA ASP A 5 -17.641 2.491 2.663 1.00 2.20 H new ATOM 0 HB2 ASP A 5 -18.509 0.961 0.522 1.00 11.54 H new ATOM 0 HB3 ASP A 5 -19.292 0.168 1.875 1.00 11.54 H new ATOM 72 N ILE A 6 -17.410 -0.641 3.682 1.00 54.02 N ATOM 73 CA ILE A 6 -17.458 -1.494 4.863 1.00 52.43 C ATOM 74 C ILE A 6 -16.497 -1.000 5.938 1.00 62.42 C ATOM 75 O ILE A 6 -16.723 -1.205 7.131 1.00 34.41 O ATOM 76 CB ILE A 6 -17.111 -2.955 4.515 1.00 52.25 C ATOM 77 CG1 ILE A 6 -18.019 -3.464 3.395 1.00 24.23 C ATOM 78 CG2 ILE A 6 -17.237 -3.837 5.750 1.00 24.44 C ATOM 79 CD1 ILE A 6 -17.585 -4.795 2.822 1.00 54.43 C ATOM 0 H ILE A 6 -17.115 -1.116 2.829 1.00 54.02 H new ATOM 0 HA ILE A 6 -18.479 -1.450 5.243 1.00 52.43 H new ATOM 0 HB ILE A 6 -16.079 -2.996 4.167 1.00 52.25 H new ATOM 0 HG12 ILE A 6 -19.036 -3.556 3.777 1.00 24.23 H new ATOM 0 HG13 ILE A 6 -18.045 -2.724 2.595 1.00 24.23 H new ATOM 0 HG21 ILE A 6 -16.989 -4.866 5.489 1.00 24.44 H new ATOM 0 HG22 ILE A 6 -16.553 -3.483 6.521 1.00 24.44 H new ATOM 0 HG23 ILE A 6 -18.260 -3.794 6.125 1.00 24.44 H new ATOM 0 HD11 ILE A 6 -18.275 -5.094 2.033 1.00 54.43 H new ATOM 0 HD12 ILE A 6 -16.580 -4.703 2.410 1.00 54.43 H new ATOM 0 HD13 ILE A 6 -17.587 -5.548 3.610 1.00 54.43 H new ATOM 91 N GLY A 7 -15.424 -0.343 5.510 1.00 11.23 N ATOM 92 CA GLY A 7 -14.446 0.174 6.448 1.00 50.12 C ATOM 93 C GLY A 7 -14.856 1.508 7.038 1.00 71.41 C ATOM 94 O GLY A 7 -14.709 1.734 8.238 1.00 30.30 O ATOM 0 H GLY A 7 -15.215 -0.159 4.529 1.00 11.23 H new ATOM 0 HA2 GLY A 7 -14.303 -0.547 7.253 1.00 50.12 H new ATOM 0 HA3 GLY A 7 -13.486 0.283 5.944 1.00 50.12 H new ATOM 98 N GLN A 8 -15.372 2.395 6.191 1.00 3.21 N ATOM 99 CA GLN A 8 -15.802 3.714 6.635 1.00 30.41 C ATOM 100 C GLN A 8 -14.720 4.385 7.476 1.00 22.22 C ATOM 101 O GLN A 8 -14.905 4.621 8.668 1.00 54.54 O ATOM 102 CB GLN A 8 -17.097 3.608 7.442 1.00 12.53 C ATOM 103 CG GLN A 8 -17.733 4.951 7.751 1.00 33.34 C ATOM 104 CD GLN A 8 -18.170 5.071 9.199 1.00 45.33 C ATOM 105 OE1 GLN A 8 -18.924 4.240 9.703 1.00 74.24 O ATOM 106 NE2 GLN A 8 -17.692 6.111 9.876 1.00 25.24 N ATOM 0 H GLN A 8 -15.502 2.222 5.194 1.00 3.21 H new ATOM 0 HA GLN A 8 -15.982 4.325 5.751 1.00 30.41 H new ATOM 0 HB2 GLN A 8 -17.810 2.996 6.890 1.00 12.53 H new ATOM 0 HB3 GLN A 8 -16.890 3.089 8.378 1.00 12.53 H new ATOM 0 HG2 GLN A 8 -17.023 5.746 7.523 1.00 33.34 H new ATOM 0 HG3 GLN A 8 -18.596 5.098 7.102 1.00 33.34 H new ATOM 0 HE21 GLN A 8 -17.069 6.776 9.417 1.00 25.24 H new ATOM 0 HE22 GLN A 8 -17.948 6.244 10.854 1.00 25.24 H new ATOM 115 N GLY A 9 -13.592 4.693 6.843 1.00 13.31 N ATOM 116 CA GLY A 9 -12.497 5.332 7.549 1.00 24.23 C ATOM 117 C GLY A 9 -11.167 5.142 6.849 1.00 4.23 C ATOM 118 O GLY A 9 -10.678 6.049 6.174 1.00 33.15 O ATOM 0 H GLY A 9 -13.417 4.512 5.855 1.00 13.31 H new ATOM 0 HA2 GLY A 9 -12.704 6.398 7.646 1.00 24.23 H new ATOM 0 HA3 GLY A 9 -12.434 4.926 8.559 1.00 24.23 H new ATOM 122 N ILE A 10 -10.578 3.963 7.009 1.00 72.15 N ATOM 123 CA ILE A 10 -9.295 3.658 6.388 1.00 71.40 C ATOM 124 C ILE A 10 -9.328 3.945 4.891 1.00 14.32 C ATOM 125 O ILE A 10 -8.308 4.278 4.290 1.00 21.23 O ATOM 126 CB ILE A 10 -8.899 2.184 6.608 1.00 64.34 C ATOM 127 CG1 ILE A 10 -8.865 1.862 8.103 1.00 73.42 C ATOM 128 CG2 ILE A 10 -7.548 1.900 5.969 1.00 32.41 C ATOM 129 CD1 ILE A 10 -9.663 0.628 8.473 1.00 22.32 C ATOM 0 H ILE A 10 -10.969 3.202 7.564 1.00 72.15 H new ATOM 0 HA ILE A 10 -8.553 4.300 6.863 1.00 71.40 H new ATOM 0 HB ILE A 10 -9.645 1.546 6.135 1.00 64.34 H new ATOM 0 HG12 ILE A 10 -7.829 1.722 8.413 1.00 73.42 H new ATOM 0 HG13 ILE A 10 -9.252 2.716 8.660 1.00 73.42 H new ATOM 0 HG21 ILE A 10 -7.281 0.856 6.132 1.00 32.41 H new ATOM 0 HG22 ILE A 10 -7.603 2.098 4.898 1.00 32.41 H new ATOM 0 HG23 ILE A 10 -6.791 2.543 6.418 1.00 32.41 H new ATOM 0 HD11 ILE A 10 -9.595 0.459 9.548 1.00 22.32 H new ATOM 0 HD12 ILE A 10 -10.707 0.772 8.194 1.00 22.32 H new ATOM 0 HD13 ILE A 10 -9.262 -0.237 7.944 1.00 22.32 H new ATOM 141 N GLY A 11 -10.510 3.814 4.294 1.00 42.24 N ATOM 142 CA GLY A 11 -10.653 4.067 2.873 1.00 32.25 C ATOM 143 C GLY A 11 -10.361 5.507 2.506 1.00 23.23 C ATOM 144 O GLY A 11 -9.565 5.778 1.606 1.00 70.25 O ATOM 0 H GLY A 11 -11.369 3.538 4.769 1.00 42.24 H new ATOM 0 HA2 GLY A 11 -9.979 3.411 2.321 1.00 32.25 H new ATOM 0 HA3 GLY A 11 -11.667 3.815 2.563 1.00 32.25 H new ATOM 148 N ARG A 12 -11.008 6.437 3.202 1.00 62.40 N ATOM 149 CA ARG A 12 -10.815 7.859 2.942 1.00 34.13 C ATOM 150 C ARG A 12 -9.505 8.350 3.548 1.00 72.45 C ATOM 151 O ARG A 12 -8.857 9.247 3.011 1.00 44.21 O ATOM 152 CB ARG A 12 -11.986 8.666 3.509 1.00 41.34 C ATOM 153 CG ARG A 12 -13.323 8.329 2.872 1.00 61.01 C ATOM 154 CD ARG A 12 -13.637 9.260 1.711 1.00 74.24 C ATOM 155 NE ARG A 12 -14.427 8.600 0.677 1.00 15.25 N ATOM 156 CZ ARG A 12 -14.731 9.160 -0.488 1.00 51.15 C ATOM 157 NH1 ARG A 12 -14.312 10.388 -0.764 1.00 25.23 N ATOM 158 NH2 ARG A 12 -15.455 8.495 -1.379 1.00 24.21 N ATOM 0 H ARG A 12 -11.670 6.231 3.950 1.00 62.40 H new ATOM 0 HA ARG A 12 -10.772 8.003 1.862 1.00 34.13 H new ATOM 0 HB2 ARG A 12 -12.050 8.491 4.583 1.00 41.34 H new ATOM 0 HB3 ARG A 12 -11.785 9.728 3.371 1.00 41.34 H new ATOM 0 HG2 ARG A 12 -13.310 7.298 2.520 1.00 61.01 H new ATOM 0 HG3 ARG A 12 -14.112 8.400 3.621 1.00 61.01 H new ATOM 0 HD2 ARG A 12 -14.179 10.130 2.081 1.00 74.24 H new ATOM 0 HD3 ARG A 12 -12.706 9.625 1.278 1.00 74.24 H new ATOM 0 HE ARG A 12 -14.765 7.655 0.859 1.00 15.25 H new ATOM 0 HH11 ARG A 12 -13.756 10.903 -0.081 1.00 25.23 H new ATOM 0 HH12 ARG A 12 -14.546 10.818 -1.659 1.00 25.23 H new ATOM 0 HH21 ARG A 12 -15.780 7.551 -1.170 1.00 24.21 H new ATOM 0 HH22 ARG A 12 -15.687 8.928 -2.273 1.00 24.21 H new ATOM 172 N VAL A 13 -9.119 7.755 4.674 1.00 54.01 N ATOM 173 CA VAL A 13 -7.885 8.131 5.353 1.00 12.21 C ATOM 174 C VAL A 13 -6.664 7.701 4.550 1.00 65.33 C ATOM 175 O VAL A 13 -5.675 8.432 4.465 1.00 13.33 O ATOM 176 CB VAL A 13 -7.807 7.507 6.759 1.00 65.21 C ATOM 177 CG1 VAL A 13 -6.500 7.883 7.439 1.00 65.14 C ATOM 178 CG2 VAL A 13 -8.998 7.939 7.601 1.00 12.00 C ATOM 0 H VAL A 13 -9.644 7.011 5.134 1.00 54.01 H new ATOM 0 HA VAL A 13 -7.892 9.217 5.445 1.00 12.21 H new ATOM 0 HB VAL A 13 -7.837 6.422 6.657 1.00 65.21 H new ATOM 0 HG11 VAL A 13 -6.463 7.433 8.431 1.00 65.14 H new ATOM 0 HG12 VAL A 13 -5.662 7.519 6.844 1.00 65.14 H new ATOM 0 HG13 VAL A 13 -6.436 8.967 7.530 1.00 65.14 H new ATOM 0 HG21 VAL A 13 -8.926 7.489 8.591 1.00 12.00 H new ATOM 0 HG22 VAL A 13 -9.002 9.025 7.696 1.00 12.00 H new ATOM 0 HG23 VAL A 13 -9.921 7.613 7.120 1.00 12.00 H new ATOM 188 N ALA A 14 -6.736 6.510 3.961 1.00 64.32 N ATOM 189 CA ALA A 14 -5.636 5.986 3.163 1.00 44.11 C ATOM 190 C ALA A 14 -5.219 6.978 2.082 1.00 52.25 C ATOM 191 O ALA A 14 -4.047 7.052 1.713 1.00 2.33 O ATOM 192 CB ALA A 14 -6.028 4.655 2.537 1.00 20.21 C ATOM 0 H ALA A 14 -7.545 5.892 4.022 1.00 64.32 H new ATOM 0 HA ALA A 14 -4.783 5.829 3.823 1.00 44.11 H new ATOM 0 HB1 ALA A 14 -5.197 4.274 1.943 1.00 20.21 H new ATOM 0 HB2 ALA A 14 -6.270 3.940 3.324 1.00 20.21 H new ATOM 0 HB3 ALA A 14 -6.898 4.797 1.896 1.00 20.21 H new ATOM 198 N TYR A 15 -6.185 7.739 1.579 1.00 14.12 N ATOM 199 CA TYR A 15 -5.918 8.724 0.538 1.00 74.32 C ATOM 200 C TYR A 15 -5.175 9.929 1.107 1.00 15.22 C ATOM 201 O TYR A 15 -4.408 10.587 0.404 1.00 34.21 O ATOM 202 CB TYR A 15 -7.227 9.177 -0.111 1.00 54.13 C ATOM 203 CG TYR A 15 -7.034 10.197 -1.211 1.00 33.12 C ATOM 204 CD1 TYR A 15 -6.732 9.801 -2.508 1.00 41.44 C ATOM 205 CD2 TYR A 15 -7.158 11.556 -0.954 1.00 42.15 C ATOM 206 CE1 TYR A 15 -6.555 10.729 -3.515 1.00 73.42 C ATOM 207 CE2 TYR A 15 -6.984 12.493 -1.954 1.00 0.23 C ATOM 208 CZ TYR A 15 -6.682 12.073 -3.234 1.00 31.22 C ATOM 209 OH TYR A 15 -6.508 13.001 -4.235 1.00 35.31 O ATOM 0 H TYR A 15 -7.160 7.692 1.876 1.00 14.12 H new ATOM 0 HA TYR A 15 -5.288 8.256 -0.218 1.00 74.32 H new ATOM 0 HB2 TYR A 15 -7.741 8.307 -0.519 1.00 54.13 H new ATOM 0 HB3 TYR A 15 -7.876 9.600 0.656 1.00 54.13 H new ATOM 0 HD1 TYR A 15 -6.634 8.749 -2.732 1.00 41.44 H new ATOM 0 HD2 TYR A 15 -7.395 11.887 0.046 1.00 42.15 H new ATOM 0 HE1 TYR A 15 -6.318 10.404 -4.517 1.00 73.42 H new ATOM 0 HE2 TYR A 15 -7.083 13.546 -1.736 1.00 0.23 H new ATOM 0 HH TYR A 15 -6.633 13.902 -3.871 1.00 35.31 H new ATOM 219 N TRP A 16 -5.407 10.210 2.385 1.00 11.44 N ATOM 220 CA TRP A 16 -4.760 11.334 3.049 1.00 52.00 C ATOM 221 C TRP A 16 -3.325 10.989 3.431 1.00 32.52 C ATOM 222 O TRP A 16 -2.409 11.786 3.229 1.00 12.13 O ATOM 223 CB TRP A 16 -5.549 11.740 4.295 1.00 24.42 C ATOM 224 CG TRP A 16 -6.634 12.736 4.014 1.00 0.34 C ATOM 225 CD1 TRP A 16 -7.926 12.462 3.665 1.00 2.02 C ATOM 226 CD2 TRP A 16 -6.520 14.161 4.056 1.00 25.00 C ATOM 227 NE1 TRP A 16 -8.622 13.633 3.486 1.00 23.31 N ATOM 228 CE2 TRP A 16 -7.782 14.691 3.722 1.00 4.44 C ATOM 229 CE3 TRP A 16 -5.475 15.045 4.344 1.00 14.30 C ATOM 230 CZ2 TRP A 16 -8.024 16.062 3.668 1.00 31.11 C ATOM 231 CZ3 TRP A 16 -5.717 16.404 4.291 1.00 2.42 C ATOM 232 CH2 TRP A 16 -6.983 16.900 3.955 1.00 74.45 C ATOM 0 H TRP A 16 -6.038 9.674 2.981 1.00 11.44 H new ATOM 0 HA TRP A 16 -4.739 12.172 2.352 1.00 52.00 H new ATOM 0 HB2 TRP A 16 -5.990 10.850 4.743 1.00 24.42 H new ATOM 0 HB3 TRP A 16 -4.862 12.160 5.030 1.00 24.42 H new ATOM 0 HD1 TRP A 16 -8.339 11.471 3.547 1.00 2.02 H new ATOM 0 HE1 TRP A 16 -9.604 13.704 3.221 1.00 23.31 H new ATOM 0 HE3 TRP A 16 -4.495 14.671 4.603 1.00 14.30 H new ATOM 0 HZ2 TRP A 16 -8.999 16.449 3.409 1.00 31.11 H new ATOM 0 HZ3 TRP A 16 -4.917 17.095 4.512 1.00 2.42 H new ATOM 0 HH2 TRP A 16 -7.140 17.968 3.922 1.00 74.45 H new ATOM 243 N VAL A 17 -3.137 9.795 3.986 1.00 4.31 N ATOM 244 CA VAL A 17 -1.811 9.344 4.394 1.00 70.43 C ATOM 245 C VAL A 17 -0.909 9.124 3.187 1.00 25.14 C ATOM 246 O VAL A 17 0.297 9.366 3.246 1.00 31.54 O ATOM 247 CB VAL A 17 -1.890 8.040 5.208 1.00 15.53 C ATOM 248 CG1 VAL A 17 -2.519 6.929 4.379 1.00 4.10 C ATOM 249 CG2 VAL A 17 -0.509 7.633 5.698 1.00 43.51 C ATOM 0 H VAL A 17 -3.885 9.124 4.163 1.00 4.31 H new ATOM 0 HA VAL A 17 -1.387 10.130 5.020 1.00 70.43 H new ATOM 0 HB VAL A 17 -2.523 8.214 6.078 1.00 15.53 H new ATOM 0 HG11 VAL A 17 -2.566 6.015 4.971 1.00 4.10 H new ATOM 0 HG12 VAL A 17 -3.526 7.222 4.083 1.00 4.10 H new ATOM 0 HG13 VAL A 17 -1.916 6.753 3.488 1.00 4.10 H new ATOM 0 HG21 VAL A 17 -0.584 6.709 6.272 1.00 43.51 H new ATOM 0 HG22 VAL A 17 0.149 7.477 4.843 1.00 43.51 H new ATOM 0 HG23 VAL A 17 -0.101 8.421 6.331 1.00 43.51 H new ATOM 259 N GLY A 18 -1.499 8.660 2.089 1.00 13.14 N ATOM 260 CA GLY A 18 -0.733 8.416 0.881 1.00 12.31 C ATOM 261 C GLY A 18 -0.209 9.693 0.258 1.00 41.14 C ATOM 262 O GLY A 18 0.941 9.752 -0.181 1.00 31.31 O ATOM 0 H GLY A 18 -2.494 8.449 2.015 1.00 13.14 H new ATOM 0 HA2 GLY A 18 0.105 7.758 1.113 1.00 12.31 H new ATOM 0 HA3 GLY A 18 -1.358 7.893 0.158 1.00 12.31 H new ATOM 266 N LYS A 19 -1.051 10.719 0.217 1.00 23.42 N ATOM 267 CA LYS A 19 -0.666 12.003 -0.357 1.00 1.45 C ATOM 268 C LYS A 19 0.302 12.740 0.560 1.00 43.21 C ATOM 269 O LYS A 19 1.182 13.465 0.095 1.00 62.23 O ATOM 270 CB LYS A 19 -1.905 12.865 -0.608 1.00 35.05 C ATOM 271 CG LYS A 19 -2.662 13.226 0.659 1.00 1.42 C ATOM 272 CD LYS A 19 -3.798 14.194 0.374 1.00 15.51 C ATOM 273 CE LYS A 19 -3.517 15.570 0.959 1.00 31.05 C ATOM 274 NZ LYS A 19 -2.261 16.156 0.417 1.00 62.05 N ATOM 0 H LYS A 19 -2.006 10.687 0.575 1.00 23.42 H new ATOM 0 HA LYS A 19 -0.165 11.813 -1.306 1.00 1.45 H new ATOM 0 HB2 LYS A 19 -1.603 13.782 -1.114 1.00 35.05 H new ATOM 0 HB3 LYS A 19 -2.576 12.334 -1.283 1.00 35.05 H new ATOM 0 HG2 LYS A 19 -3.061 12.320 1.116 1.00 1.42 H new ATOM 0 HG3 LYS A 19 -1.976 13.671 1.379 1.00 1.42 H new ATOM 0 HD2 LYS A 19 -3.944 14.278 -0.703 1.00 15.51 H new ATOM 0 HD3 LYS A 19 -4.725 13.802 0.792 1.00 15.51 H new ATOM 0 HE2 LYS A 19 -4.352 16.235 0.740 1.00 31.05 H new ATOM 0 HE3 LYS A 19 -3.445 15.496 2.044 1.00 31.05 H new ATOM 0 HZ1 LYS A 19 -2.255 17.182 0.587 1.00 62.05 H new ATOM 0 HZ2 LYS A 19 -1.443 15.721 0.890 1.00 62.05 H new ATOM 0 HZ3 LYS A 19 -2.206 15.975 -0.606 1.00 62.05 H new ATOM 288 N ALA A 20 0.135 12.552 1.865 1.00 41.22 N ATOM 289 CA ALA A 20 0.998 13.198 2.847 1.00 2.30 C ATOM 290 C ALA A 20 2.393 12.580 2.844 1.00 0.24 C ATOM 291 O ALA A 20 3.382 13.253 3.129 1.00 62.05 O ATOM 292 CB ALA A 20 0.380 13.102 4.235 1.00 0.51 C ATOM 0 H ALA A 20 -0.590 11.958 2.267 1.00 41.22 H new ATOM 0 HA ALA A 20 1.094 14.249 2.574 1.00 2.30 H new ATOM 0 HB1 ALA A 20 1.034 13.588 4.959 1.00 0.51 H new ATOM 0 HB2 ALA A 20 -0.592 13.595 4.235 1.00 0.51 H new ATOM 0 HB3 ALA A 20 0.255 12.054 4.506 1.00 0.51 H new ATOM 298 N LEU A 21 2.464 11.293 2.518 1.00 55.41 N ATOM 299 CA LEU A 21 3.738 10.583 2.479 1.00 53.21 C ATOM 300 C LEU A 21 4.437 10.795 1.140 1.00 11.43 C ATOM 301 O LEU A 21 5.663 10.753 1.056 1.00 65.40 O ATOM 302 CB LEU A 21 3.519 9.089 2.724 1.00 61.32 C ATOM 303 CG LEU A 21 3.677 8.616 4.169 1.00 11.22 C ATOM 304 CD1 LEU A 21 3.031 7.252 4.357 1.00 71.14 C ATOM 305 CD2 LEU A 21 5.148 8.569 4.557 1.00 30.23 C ATOM 0 H LEU A 21 1.655 10.721 2.277 1.00 55.41 H new ATOM 0 HA LEU A 21 4.375 10.984 3.268 1.00 53.21 H new ATOM 0 HB2 LEU A 21 2.516 8.829 2.385 1.00 61.32 H new ATOM 0 HB3 LEU A 21 4.220 8.533 2.102 1.00 61.32 H new ATOM 0 HG LEU A 21 3.172 9.328 4.822 1.00 11.22 H new ATOM 0 HD11 LEU A 21 3.153 6.931 5.391 1.00 71.14 H new ATOM 0 HD12 LEU A 21 1.969 7.317 4.120 1.00 71.14 H new ATOM 0 HD13 LEU A 21 3.507 6.529 3.694 1.00 71.14 H new ATOM 0 HD21 LEU A 21 5.241 8.230 5.589 1.00 30.23 H new ATOM 0 HD22 LEU A 21 5.676 7.879 3.899 1.00 30.23 H new ATOM 0 HD23 LEU A 21 5.582 9.564 4.461 1.00 30.23 H new ATOM 317 N GLY A 22 3.647 11.022 0.095 1.00 31.31 N ATOM 318 CA GLY A 22 4.208 11.240 -1.225 1.00 14.11 C ATOM 319 C GLY A 22 3.393 10.576 -2.317 1.00 2.12 C ATOM 320 O GLY A 22 2.171 10.714 -2.361 1.00 43.14 O ATOM 0 H GLY A 22 2.629 11.059 0.139 1.00 31.31 H new ATOM 0 HA2 GLY A 22 4.266 12.311 -1.419 1.00 14.11 H new ATOM 0 HA3 GLY A 22 5.227 10.855 -1.251 1.00 14.11 H new ATOM 324 N ASN A 23 4.071 9.853 -3.203 1.00 61.40 N ATOM 325 CA ASN A 23 3.401 9.167 -4.302 1.00 71.02 C ATOM 326 C ASN A 23 4.259 8.020 -4.831 1.00 72.22 C ATOM 327 O ASN A 23 3.751 6.939 -5.131 1.00 41.31 O ATOM 328 CB ASN A 23 3.093 10.151 -5.433 1.00 4.42 C ATOM 329 CG ASN A 23 1.888 11.021 -5.129 1.00 44.44 C ATOM 330 OD1 ASN A 23 1.953 12.246 -5.230 1.00 43.21 O ATOM 331 ND2 ASN A 23 0.782 10.389 -4.755 1.00 72.31 N ATOM 0 H ASN A 23 5.083 9.727 -3.181 1.00 61.40 H new ATOM 0 HA ASN A 23 2.466 8.754 -3.923 1.00 71.02 H new ATOM 0 HB2 ASN A 23 3.962 10.786 -5.606 1.00 4.42 H new ATOM 0 HB3 ASN A 23 2.915 9.597 -6.355 1.00 4.42 H new ATOM 0 HD21 ASN A 23 -0.061 10.921 -4.538 1.00 72.31 H new ATOM 0 HD22 ASN A 23 0.775 9.371 -4.685 1.00 72.31 H new ATOM 338 N LEU A 24 5.560 8.264 -4.941 1.00 74.32 N ATOM 339 CA LEU A 24 6.489 7.252 -5.431 1.00 72.24 C ATOM 340 C LEU A 24 7.933 7.713 -5.266 1.00 62.13 C ATOM 341 O LEU A 24 8.803 7.364 -6.065 1.00 73.44 O ATOM 342 CB LEU A 24 6.205 6.942 -6.903 1.00 43.22 C ATOM 343 CG LEU A 24 6.405 8.099 -7.882 1.00 1.41 C ATOM 344 CD1 LEU A 24 6.735 7.571 -9.271 1.00 64.53 C ATOM 345 CD2 LEU A 24 5.167 8.982 -7.926 1.00 63.13 C ATOM 0 H LEU A 24 5.995 9.154 -4.698 1.00 74.32 H new ATOM 0 HA LEU A 24 6.347 6.347 -4.841 1.00 72.24 H new ATOM 0 HB2 LEU A 24 6.847 6.117 -7.210 1.00 43.22 H new ATOM 0 HB3 LEU A 24 5.176 6.594 -6.988 1.00 43.22 H new ATOM 0 HG LEU A 24 7.244 8.702 -7.535 1.00 1.41 H new ATOM 0 HD11 LEU A 24 6.874 8.408 -9.955 1.00 64.53 H new ATOM 0 HD12 LEU A 24 7.651 6.982 -9.228 1.00 64.53 H new ATOM 0 HD13 LEU A 24 5.917 6.945 -9.626 1.00 64.53 H new ATOM 0 HD21 LEU A 24 5.328 9.800 -8.628 1.00 63.13 H new ATOM 0 HD22 LEU A 24 4.310 8.391 -8.248 1.00 63.13 H new ATOM 0 HD23 LEU A 24 4.975 9.389 -6.933 1.00 63.13 H new ATOM 357 N SER A 25 8.183 8.498 -4.223 1.00 32.13 N ATOM 358 CA SER A 25 9.523 9.007 -3.953 1.00 31.55 C ATOM 359 C SER A 25 10.315 8.024 -3.097 1.00 31.11 C ATOM 360 O SER A 25 11.454 7.684 -3.418 1.00 43.21 O ATOM 361 CB SER A 25 9.443 10.364 -3.250 1.00 0.15 C ATOM 362 OG SER A 25 10.715 10.986 -3.196 1.00 12.12 O ATOM 0 H SER A 25 7.476 8.795 -3.551 1.00 32.13 H new ATOM 0 HA SER A 25 10.038 9.129 -4.906 1.00 31.55 H new ATOM 0 HB2 SER A 25 8.741 11.010 -3.778 1.00 0.15 H new ATOM 0 HB3 SER A 25 9.056 10.231 -2.240 1.00 0.15 H new ATOM 0 HG SER A 25 10.637 11.852 -2.744 1.00 12.12 H new ATOM 368 N ASP A 26 9.705 7.574 -2.007 1.00 52.50 N ATOM 369 CA ASP A 26 10.353 6.628 -1.104 1.00 42.35 C ATOM 370 C ASP A 26 10.480 5.255 -1.755 1.00 12.54 C ATOM 371 O ASP A 26 11.427 4.516 -1.488 1.00 4.54 O ATOM 372 CB ASP A 26 9.566 6.517 0.203 1.00 15.14 C ATOM 373 CG ASP A 26 10.242 7.241 1.350 1.00 71.33 C ATOM 374 OD1 ASP A 26 9.820 8.373 1.668 1.00 42.33 O ATOM 375 OD2 ASP A 26 11.191 6.674 1.930 1.00 75.31 O ATOM 0 H ASP A 26 8.763 7.848 -1.726 1.00 52.50 H new ATOM 0 HA ASP A 26 11.354 7.000 -0.885 1.00 42.35 H new ATOM 0 HB2 ASP A 26 8.566 6.927 0.058 1.00 15.14 H new ATOM 0 HB3 ASP A 26 9.445 5.465 0.462 1.00 15.14 H new ATOM 381 N VAL A 27 9.518 4.920 -2.608 1.00 30.10 N ATOM 382 CA VAL A 27 9.522 3.634 -3.297 1.00 1.31 C ATOM 383 C VAL A 27 10.724 3.513 -4.227 1.00 10.23 C ATOM 384 O VAL A 27 11.149 2.411 -4.569 1.00 12.14 O ATOM 385 CB VAL A 27 8.233 3.431 -4.114 1.00 31.12 C ATOM 386 CG1 VAL A 27 8.188 2.029 -4.703 1.00 51.53 C ATOM 387 CG2 VAL A 27 7.008 3.694 -3.250 1.00 10.14 C ATOM 0 H VAL A 27 8.726 5.520 -2.839 1.00 30.10 H new ATOM 0 HA VAL A 27 9.581 2.863 -2.528 1.00 1.31 H new ATOM 0 HB VAL A 27 8.230 4.145 -4.937 1.00 31.12 H new ATOM 0 HG11 VAL A 27 7.270 1.905 -5.277 1.00 51.53 H new ATOM 0 HG12 VAL A 27 9.047 1.881 -5.357 1.00 51.53 H new ATOM 0 HG13 VAL A 27 8.215 1.295 -3.898 1.00 51.53 H new ATOM 0 HG21 VAL A 27 6.106 3.546 -3.843 1.00 10.14 H new ATOM 0 HG22 VAL A 27 7.004 3.005 -2.405 1.00 10.14 H new ATOM 0 HG23 VAL A 27 7.036 4.720 -2.882 1.00 10.14 H new ATOM 397 N ASN A 28 11.269 4.655 -4.633 1.00 12.22 N ATOM 398 CA ASN A 28 12.423 4.677 -5.525 1.00 15.10 C ATOM 399 C ASN A 28 13.696 4.293 -4.776 1.00 21.34 C ATOM 400 O ASN A 28 14.541 3.570 -5.303 1.00 41.23 O ATOM 401 CB ASN A 28 12.585 6.064 -6.149 1.00 75.42 C ATOM 402 CG ASN A 28 13.467 6.045 -7.381 1.00 43.44 C ATOM 403 OD1 ASN A 28 13.131 5.424 -8.390 1.00 24.10 O ATOM 404 ND2 ASN A 28 14.605 6.728 -7.305 1.00 50.22 N ATOM 0 H ASN A 28 10.930 5.577 -4.359 1.00 12.22 H new ATOM 0 HA ASN A 28 12.253 3.947 -6.317 1.00 15.10 H new ATOM 0 HB2 ASN A 28 11.603 6.457 -6.415 1.00 75.42 H new ATOM 0 HB3 ASN A 28 13.011 6.744 -5.411 1.00 75.42 H new ATOM 0 HD21 ASN A 28 15.240 6.752 -8.103 1.00 50.22 H new ATOM 0 HD22 ASN A 28 14.843 7.228 -6.449 1.00 50.22 H new ATOM 411 N GLN A 29 13.823 4.783 -3.547 1.00 4.33 N ATOM 412 CA GLN A 29 14.993 4.490 -2.728 1.00 13.01 C ATOM 413 C GLN A 29 14.893 3.095 -2.116 1.00 64.40 C ATOM 414 O GLN A 29 15.907 2.470 -1.808 1.00 61.10 O ATOM 415 CB GLN A 29 15.140 5.535 -1.621 1.00 50.25 C ATOM 416 CG GLN A 29 14.003 5.519 -0.613 1.00 55.34 C ATOM 417 CD GLN A 29 14.349 6.252 0.668 1.00 74.14 C ATOM 418 OE1 GLN A 29 14.767 5.641 1.653 1.00 62.22 O ATOM 419 NE2 GLN A 29 14.175 7.569 0.664 1.00 4.43 N ATOM 0 H GLN A 29 13.132 5.383 -3.097 1.00 4.33 H new ATOM 0 HA GLN A 29 15.873 4.524 -3.370 1.00 13.01 H new ATOM 0 HB2 GLN A 29 16.081 5.367 -1.097 1.00 50.25 H new ATOM 0 HB3 GLN A 29 15.199 6.525 -2.073 1.00 50.25 H new ATOM 0 HG2 GLN A 29 13.119 5.974 -1.060 1.00 55.34 H new ATOM 0 HG3 GLN A 29 13.745 4.486 -0.378 1.00 55.34 H new ATOM 0 HE21 GLN A 29 13.827 8.035 -0.174 1.00 4.43 H new ATOM 0 HE22 GLN A 29 14.390 8.114 1.499 1.00 4.43 H new ATOM 428 N ALA A 30 13.666 2.615 -1.942 1.00 72.33 N ATOM 429 CA ALA A 30 13.436 1.296 -1.370 1.00 14.02 C ATOM 430 C ALA A 30 14.023 0.203 -2.256 1.00 20.34 C ATOM 431 O ALA A 30 14.387 -0.871 -1.775 1.00 13.12 O ATOM 432 CB ALA A 30 11.947 1.064 -1.159 1.00 22.55 C ATOM 0 H ALA A 30 12.816 3.121 -2.190 1.00 72.33 H new ATOM 0 HA ALA A 30 13.940 1.254 -0.404 1.00 14.02 H new ATOM 0 HB1 ALA A 30 11.790 0.074 -0.731 1.00 22.55 H new ATOM 0 HB2 ALA A 30 11.554 1.820 -0.479 1.00 22.55 H new ATOM 0 HB3 ALA A 30 11.429 1.132 -2.116 1.00 22.55 H new ATOM 438 N SER A 31 14.113 0.481 -3.552 1.00 73.50 N ATOM 439 CA SER A 31 14.652 -0.480 -4.506 1.00 75.10 C ATOM 440 C SER A 31 16.058 -0.914 -4.103 1.00 1.15 C ATOM 441 O SER A 31 16.525 -1.985 -4.491 1.00 34.53 O ATOM 442 CB SER A 31 14.674 0.122 -5.912 1.00 1.34 C ATOM 443 OG SER A 31 15.900 0.789 -6.162 1.00 50.34 O ATOM 0 H SER A 31 13.819 1.366 -3.966 1.00 73.50 H new ATOM 0 HA SER A 31 14.005 -1.358 -4.505 1.00 75.10 H new ATOM 0 HB2 SER A 31 14.528 -0.666 -6.651 1.00 1.34 H new ATOM 0 HB3 SER A 31 13.846 0.822 -6.024 1.00 1.34 H new ATOM 0 HG SER A 31 15.801 1.743 -5.960 1.00 50.34 H new ATOM 449 N ARG A 32 16.730 -0.072 -3.325 1.00 54.21 N ATOM 450 CA ARG A 32 18.085 -0.368 -2.870 1.00 32.00 C ATOM 451 C ARG A 32 18.083 -1.518 -1.868 1.00 4.22 C ATOM 452 O ARG A 32 19.122 -2.121 -1.600 1.00 24.43 O ATOM 453 CB ARG A 32 18.714 0.875 -2.234 1.00 12.52 C ATOM 454 CG ARG A 32 18.937 2.015 -3.216 1.00 11.21 C ATOM 455 CD ARG A 32 20.111 1.733 -4.139 1.00 11.34 C ATOM 456 NE ARG A 32 21.389 1.793 -3.433 1.00 34.05 N ATOM 457 CZ ARG A 32 21.993 2.930 -3.103 1.00 11.50 C ATOM 458 NH1 ARG A 32 21.438 4.092 -3.411 1.00 23.41 N ATOM 459 NH2 ARG A 32 23.153 2.902 -2.461 1.00 31.12 N ATOM 0 H ARG A 32 16.360 0.820 -2.996 1.00 54.21 H new ATOM 0 HA ARG A 32 18.676 -0.665 -3.736 1.00 32.00 H new ATOM 0 HB2 ARG A 32 18.072 1.224 -1.425 1.00 12.52 H new ATOM 0 HB3 ARG A 32 19.669 0.600 -1.786 1.00 12.52 H new ATOM 0 HG2 ARG A 32 18.035 2.168 -3.809 1.00 11.21 H new ATOM 0 HG3 ARG A 32 19.118 2.939 -2.667 1.00 11.21 H new ATOM 0 HD2 ARG A 32 19.991 0.747 -4.588 1.00 11.34 H new ATOM 0 HD3 ARG A 32 20.113 2.456 -4.954 1.00 11.34 H new ATOM 0 HE ARG A 32 21.842 0.915 -3.180 1.00 34.05 H new ATOM 0 HH11 ARG A 32 20.545 4.116 -3.903 1.00 23.41 H new ATOM 0 HH12 ARG A 32 21.904 4.963 -3.156 1.00 23.41 H new ATOM 0 HH21 ARG A 32 23.581 2.008 -2.221 1.00 31.12 H new ATOM 0 HH22 ARG A 32 23.617 3.774 -2.208 1.00 31.12 H new ATOM 473 N ILE A 33 16.910 -1.817 -1.321 1.00 54.32 N ATOM 474 CA ILE A 33 16.773 -2.896 -0.349 1.00 5.31 C ATOM 475 C ILE A 33 15.523 -3.725 -0.621 1.00 62.21 C ATOM 476 O ILE A 33 15.094 -4.514 0.221 1.00 20.13 O ATOM 477 CB ILE A 33 16.715 -2.355 1.090 1.00 62.52 C ATOM 478 CG1 ILE A 33 17.705 -1.201 1.265 1.00 43.24 C ATOM 479 CG2 ILE A 33 17.008 -3.466 2.088 1.00 70.51 C ATOM 480 CD1 ILE A 33 17.101 0.158 0.992 1.00 23.20 C ATOM 0 H ILE A 33 16.041 -1.328 -1.534 1.00 54.32 H new ATOM 0 HA ILE A 33 17.655 -3.528 -0.454 1.00 5.31 H new ATOM 0 HB ILE A 33 15.709 -1.979 1.279 1.00 62.52 H new ATOM 0 HG12 ILE A 33 18.095 -1.219 2.283 1.00 43.24 H new ATOM 0 HG13 ILE A 33 18.552 -1.355 0.596 1.00 43.24 H new ATOM 0 HG21 ILE A 33 16.963 -3.066 3.101 1.00 70.51 H new ATOM 0 HG22 ILE A 33 16.268 -4.259 1.977 1.00 70.51 H new ATOM 0 HG23 ILE A 33 18.003 -3.870 1.901 1.00 70.51 H new ATOM 0 HD11 ILE A 33 17.859 0.928 1.135 1.00 23.20 H new ATOM 0 HD12 ILE A 33 16.736 0.194 -0.034 1.00 23.20 H new ATOM 0 HD13 ILE A 33 16.272 0.332 1.678 1.00 23.20 H new ATOM 492 N ASN A 34 14.943 -3.541 -1.802 1.00 12.41 N ATOM 493 CA ASN A 34 13.741 -4.274 -2.186 1.00 72.32 C ATOM 494 C ASN A 34 14.036 -5.247 -3.322 1.00 21.55 C ATOM 495 O ASN A 34 13.349 -6.256 -3.484 1.00 63.12 O ATOM 496 CB ASN A 34 12.638 -3.300 -2.606 1.00 11.11 C ATOM 497 CG ASN A 34 11.641 -3.038 -1.493 1.00 14.43 C ATOM 498 OD1 ASN A 34 10.505 -3.509 -1.540 1.00 2.43 O ATOM 499 ND2 ASN A 34 12.065 -2.287 -0.484 1.00 61.31 N ATOM 0 H ASN A 34 15.285 -2.891 -2.510 1.00 12.41 H new ATOM 0 HA ASN A 34 13.402 -4.846 -1.322 1.00 72.32 H new ATOM 0 HB2 ASN A 34 13.089 -2.357 -2.915 1.00 11.11 H new ATOM 0 HB3 ASN A 34 12.113 -3.702 -3.473 1.00 11.11 H new ATOM 0 HD21 ASN A 34 11.440 -2.079 0.295 1.00 61.31 H new ATOM 0 HD22 ASN A 34 13.016 -1.918 -0.488 1.00 61.31 H new ATOM 506 N ARG A 35 15.063 -4.938 -4.107 1.00 62.02 N ATOM 507 CA ARG A 35 15.450 -5.785 -5.230 1.00 10.31 C ATOM 508 C ARG A 35 15.868 -7.171 -4.747 1.00 74.24 C ATOM 509 O ARG A 35 15.762 -8.153 -5.480 1.00 50.34 O ATOM 510 CB ARG A 35 16.594 -5.138 -6.013 1.00 13.23 C ATOM 511 CG ARG A 35 17.917 -5.127 -5.263 1.00 52.00 C ATOM 512 CD ARG A 35 18.842 -4.037 -5.780 1.00 3.33 C ATOM 513 NE ARG A 35 19.750 -4.535 -6.809 1.00 11.41 N ATOM 514 CZ ARG A 35 20.385 -3.749 -7.673 1.00 75.45 C ATOM 515 NH1 ARG A 35 20.212 -2.435 -7.629 1.00 31.20 N ATOM 516 NH2 ARG A 35 21.197 -4.276 -8.580 1.00 72.02 N ATOM 0 H ARG A 35 15.642 -4.107 -3.986 1.00 62.02 H new ATOM 0 HA ARG A 35 14.586 -5.894 -5.886 1.00 10.31 H new ATOM 0 HB2 ARG A 35 16.725 -5.670 -6.955 1.00 13.23 H new ATOM 0 HB3 ARG A 35 16.319 -4.113 -6.262 1.00 13.23 H new ATOM 0 HG2 ARG A 35 17.732 -4.975 -4.200 1.00 52.00 H new ATOM 0 HG3 ARG A 35 18.403 -6.097 -5.366 1.00 52.00 H new ATOM 0 HD2 ARG A 35 18.247 -3.219 -6.186 1.00 3.33 H new ATOM 0 HD3 ARG A 35 19.421 -3.629 -4.951 1.00 3.33 H new ATOM 0 HE ARG A 35 19.906 -5.541 -6.868 1.00 11.41 H new ATOM 0 HH11 ARG A 35 19.591 -2.025 -6.931 1.00 31.20 H new ATOM 0 HH12 ARG A 35 20.700 -1.834 -8.293 1.00 31.20 H new ATOM 0 HH21 ARG A 35 21.335 -5.286 -8.615 1.00 72.02 H new ATOM 0 HH22 ARG A 35 21.683 -3.671 -9.242 1.00 72.02 H new ATOM 530 N LYS A 36 16.343 -7.240 -3.508 1.00 33.40 N ATOM 531 CA LYS A 36 16.777 -8.506 -2.925 1.00 72.44 C ATOM 532 C LYS A 36 15.586 -9.422 -2.664 1.00 22.43 C ATOM 533 O LYS A 36 15.703 -10.646 -2.733 1.00 32.11 O ATOM 534 CB LYS A 36 17.537 -8.253 -1.619 1.00 44.31 C ATOM 535 CG LYS A 36 19.013 -7.955 -1.823 1.00 32.31 C ATOM 536 CD LYS A 36 19.497 -6.874 -0.870 1.00 55.11 C ATOM 537 CE LYS A 36 21.003 -6.676 -0.971 1.00 13.33 C ATOM 538 NZ LYS A 36 21.417 -5.325 -0.504 1.00 12.42 N ATOM 0 H LYS A 36 16.437 -6.436 -2.888 1.00 33.40 H new ATOM 0 HA LYS A 36 17.440 -8.998 -3.636 1.00 72.44 H new ATOM 0 HB2 LYS A 36 17.075 -7.416 -1.096 1.00 44.31 H new ATOM 0 HB3 LYS A 36 17.437 -9.127 -0.975 1.00 44.31 H new ATOM 0 HG2 LYS A 36 19.594 -8.864 -1.670 1.00 32.31 H new ATOM 0 HG3 LYS A 36 19.183 -7.638 -2.852 1.00 32.31 H new ATOM 0 HD2 LYS A 36 18.990 -5.936 -1.094 1.00 55.11 H new ATOM 0 HD3 LYS A 36 19.232 -7.143 0.152 1.00 55.11 H new ATOM 0 HE2 LYS A 36 21.510 -7.437 -0.377 1.00 13.33 H new ATOM 0 HE3 LYS A 36 21.319 -6.816 -2.005 1.00 13.33 H new ATOM 0 HZ1 LYS A 36 22.449 -5.230 -0.589 1.00 12.42 H new ATOM 0 HZ2 LYS A 36 20.953 -4.599 -1.087 1.00 12.42 H new ATOM 0 HZ3 LYS A 36 21.138 -5.201 0.490 1.00 12.42 H new ATOM 552 N LYS A 37 14.438 -8.822 -2.366 1.00 13.30 N ATOM 553 CA LYS A 37 13.223 -9.583 -2.097 1.00 43.42 C ATOM 554 C LYS A 37 11.982 -8.764 -2.436 1.00 73.12 C ATOM 555 O LYS A 37 11.394 -8.121 -1.566 1.00 10.13 O ATOM 556 CB LYS A 37 13.180 -10.011 -0.630 1.00 11.11 C ATOM 557 CG LYS A 37 12.273 -11.201 -0.369 1.00 0.24 C ATOM 558 CD LYS A 37 12.125 -11.478 1.118 1.00 11.34 C ATOM 559 CE LYS A 37 11.355 -12.764 1.371 1.00 14.43 C ATOM 560 NZ LYS A 37 12.218 -13.968 1.215 1.00 3.31 N ATOM 0 H LYS A 37 14.324 -7.810 -2.305 1.00 13.30 H new ATOM 0 HA LYS A 37 13.233 -10.472 -2.728 1.00 43.42 H new ATOM 0 HB2 LYS A 37 14.190 -10.256 -0.302 1.00 11.11 H new ATOM 0 HB3 LYS A 37 12.844 -9.169 -0.025 1.00 11.11 H new ATOM 0 HG2 LYS A 37 11.291 -11.013 -0.804 1.00 0.24 H new ATOM 0 HG3 LYS A 37 12.678 -12.083 -0.865 1.00 0.24 H new ATOM 0 HD2 LYS A 37 13.112 -11.547 1.576 1.00 11.34 H new ATOM 0 HD3 LYS A 37 11.610 -10.644 1.595 1.00 11.34 H new ATOM 0 HE2 LYS A 37 10.937 -12.745 2.378 1.00 14.43 H new ATOM 0 HE3 LYS A 37 10.516 -12.827 0.678 1.00 14.43 H new ATOM 0 HZ1 LYS A 37 11.656 -14.824 1.396 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 12.597 -14.001 0.247 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 13.005 -13.921 1.893 1.00 3.31 H new ATOM 574 N LYS A 38 11.588 -8.792 -3.704 1.00 21.24 N ATOM 575 CA LYS A 38 10.414 -8.056 -4.158 1.00 25.32 C ATOM 576 C LYS A 38 9.241 -8.997 -4.405 1.00 1.45 C ATOM 577 O LYS A 38 8.588 -8.931 -5.448 1.00 51.55 O ATOM 578 CB LYS A 38 10.737 -7.279 -5.436 1.00 34.12 C ATOM 579 CG LYS A 38 10.008 -5.952 -5.543 1.00 71.13 C ATOM 580 CD LYS A 38 10.018 -5.422 -6.967 1.00 44.30 C ATOM 581 CE LYS A 38 10.921 -4.206 -7.104 1.00 40.23 C ATOM 582 NZ LYS A 38 10.459 -3.287 -8.180 1.00 2.24 N ATOM 0 H LYS A 38 12.065 -9.317 -4.437 1.00 21.24 H new ATOM 0 HA LYS A 38 10.132 -7.353 -3.374 1.00 25.32 H new ATOM 0 HB2 LYS A 38 11.811 -7.098 -5.479 1.00 34.12 H new ATOM 0 HB3 LYS A 38 10.482 -7.894 -6.299 1.00 34.12 H new ATOM 0 HG2 LYS A 38 8.978 -6.074 -5.207 1.00 71.13 H new ATOM 0 HG3 LYS A 38 10.476 -5.224 -4.880 1.00 71.13 H new ATOM 0 HD2 LYS A 38 10.356 -6.205 -7.645 1.00 44.30 H new ATOM 0 HD3 LYS A 38 9.003 -5.158 -7.265 1.00 44.30 H new ATOM 0 HE2 LYS A 38 10.951 -3.668 -6.156 1.00 40.23 H new ATOM 0 HE3 LYS A 38 11.939 -4.532 -7.318 1.00 40.23 H new ATOM 0 HZ1 LYS A 38 11.102 -2.472 -8.240 1.00 2.24 H new ATOM 0 HZ2 LYS A 38 10.454 -3.792 -9.089 1.00 2.24 H new ATOM 0 HZ3 LYS A 38 9.498 -2.955 -7.964 1.00 2.24 H new ATOM 596 N HIS A 39 8.980 -9.875 -3.442 1.00 71.23 N ATOM 597 CA HIS A 39 7.883 -10.830 -3.555 1.00 24.12 C ATOM 598 C HIS A 39 6.550 -10.173 -3.207 1.00 3.54 C ATOM 599 O HIS A 39 6.373 -8.969 -3.399 1.00 71.23 O ATOM 600 CB HIS A 39 8.127 -12.030 -2.638 1.00 43.21 C ATOM 601 CG HIS A 39 7.141 -13.141 -2.829 1.00 33.11 C ATOM 602 ND1 HIS A 39 6.733 -13.580 -4.071 1.00 2.34 N ATOM 603 CD2 HIS A 39 6.481 -13.904 -1.928 1.00 41.10 C ATOM 604 CE1 HIS A 39 5.863 -14.564 -3.925 1.00 4.04 C ATOM 605 NE2 HIS A 39 5.694 -14.780 -2.634 1.00 13.23 N ATOM 0 H HIS A 39 9.513 -9.945 -2.575 1.00 71.23 H new ATOM 0 HA HIS A 39 7.839 -11.173 -4.589 1.00 24.12 H new ATOM 0 HB2 HIS A 39 9.132 -12.413 -2.815 1.00 43.21 H new ATOM 0 HB3 HIS A 39 8.090 -11.697 -1.601 1.00 43.21 H new ATOM 0 HD2 HIS A 39 6.559 -13.837 -0.853 1.00 41.10 H new ATOM 0 HE1 HIS A 39 5.374 -15.100 -4.725 1.00 4.04 H new ATOM 0 HE2 HIS A 39 5.078 -15.484 -2.227 1.00 13.23 H new TER 614 HIS A 39