USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 281 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 23 ASN : amide:sc= 1.02! C(o=-1.9!,f=-13!) USER MOD Set 1.2: A 24 HIS : no HD1:sc= -2.9 K(o=-1.9,f=-9!) USER MOD Set 1.3: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.117 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 159:sc= -0.0391 (180deg=-0.336) USER MOD Single : A 10 LYS NZ :NH3+ 179:sc= 0 (180deg=-4.99e-05) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -50:sc= 2.08 USER MOD Single : A 15 SER OG : rot -4:sc= 1.21 USER MOD Single : A 16 SER OG : rot -31:sc= 0.265 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 167:sc= 1.29 USER MOD Single : A 27 ASN : amide:sc= -0.621 X(o=-0.62,f=-0.59) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0531 USER MOD Single : A 30 GLN : amide:sc= 0.209 X(o=0.21,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.014 11.604 2.452 1.00 1.00 N ATOM 2 CA GLY A 1 -11.869 10.339 1.727 1.00 1.00 C ATOM 3 C GLY A 1 -11.215 10.565 0.378 1.00 1.00 C ATOM 4 O GLY A 1 -11.093 11.702 -0.087 1.00 1.00 O ATOM 0 H1 GLY A 1 -11.411 11.590 3.299 1.00 1.00 H new ATOM 0 H2 GLY A 1 -11.728 12.392 1.836 1.00 1.00 H new ATOM 0 H3 GLY A 1 -13.007 11.730 2.736 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -11.270 9.644 2.315 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.848 9.879 1.590 1.00 1.00 H new ATOM 10 N SER A 2 -10.793 9.487 -0.280 1.00 1.00 N ATOM 11 CA SER A 2 -10.228 9.536 -1.621 1.00 1.00 C ATOM 12 C SER A 2 -10.736 8.336 -2.410 1.00 1.00 C ATOM 13 O SER A 2 -11.716 8.444 -3.151 1.00 1.00 O ATOM 14 CB SER A 2 -8.691 9.669 -1.554 1.00 1.00 C ATOM 15 OG SER A 2 -8.106 8.916 -0.494 1.00 1.00 O ATOM 0 H SER A 2 -10.836 8.546 0.110 1.00 1.00 H new ATOM 0 HA SER A 2 -10.559 10.424 -2.160 1.00 1.00 H new ATOM 0 HB2 SER A 2 -8.263 9.342 -2.502 1.00 1.00 H new ATOM 0 HB3 SER A 2 -8.429 10.720 -1.432 1.00 1.00 H new ATOM 0 HG SER A 2 -7.134 9.038 -0.504 1.00 1.00 H new ATOM 21 N LYS A 3 -10.095 7.186 -2.221 1.00 1.00 N ATOM 22 CA LYS A 3 -10.415 5.877 -2.765 1.00 1.00 C ATOM 23 C LYS A 3 -9.439 4.907 -2.083 1.00 1.00 C ATOM 24 O LYS A 3 -8.887 5.253 -1.034 1.00 1.00 O ATOM 25 CB LYS A 3 -10.294 5.876 -4.307 1.00 1.00 C ATOM 26 CG LYS A 3 -11.291 4.897 -4.940 1.00 1.00 C ATOM 27 CD LYS A 3 -10.985 4.684 -6.429 1.00 1.00 C ATOM 28 CE LYS A 3 -12.199 4.152 -7.199 1.00 1.00 C ATOM 29 NZ LYS A 3 -13.268 5.166 -7.276 1.00 1.00 N ATOM 0 H LYS A 3 -9.265 7.147 -1.630 1.00 1.00 H new ATOM 0 HA LYS A 3 -11.445 5.581 -2.568 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -10.474 6.881 -4.689 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -9.279 5.603 -4.595 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -11.250 3.942 -4.417 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -12.305 5.280 -4.825 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -10.662 5.627 -6.870 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -10.156 3.983 -6.531 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -11.896 3.862 -8.205 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -12.579 3.255 -6.709 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -13.903 4.942 -8.069 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -13.810 5.168 -6.388 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -12.846 6.105 -7.426 1.00 1.00 H new ATOM 43 N LEU A 4 -9.202 3.755 -2.712 1.00 1.00 N ATOM 44 CA LEU A 4 -8.343 2.655 -2.293 1.00 1.00 C ATOM 45 C LEU A 4 -9.064 1.873 -1.169 1.00 1.00 C ATOM 46 O LEU A 4 -9.592 2.486 -0.240 1.00 1.00 O ATOM 47 CB LEU A 4 -6.911 3.175 -2.026 1.00 1.00 C ATOM 48 CG LEU A 4 -5.784 2.153 -2.300 1.00 1.00 C ATOM 49 CD1 LEU A 4 -4.511 2.815 -2.829 1.00 1.00 C ATOM 50 CD2 LEU A 4 -5.334 1.491 -1.013 1.00 1.00 C ATOM 0 H LEU A 4 -9.648 3.554 -3.607 1.00 1.00 H new ATOM 0 HA LEU A 4 -8.178 1.910 -3.071 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.740 4.057 -2.644 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.845 3.496 -0.986 1.00 1.00 H new ATOM 0 HG LEU A 4 -6.209 1.456 -3.022 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.751 2.054 -3.005 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -4.731 3.331 -3.764 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.143 3.533 -2.096 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -4.541 0.776 -1.230 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -4.961 2.249 -0.325 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -6.177 0.971 -0.557 1.00 1.00 H new ATOM 62 N PRO A 5 -9.229 0.540 -1.292 1.00 1.00 N ATOM 63 CA PRO A 5 -10.072 -0.262 -0.395 1.00 1.00 C ATOM 64 C PRO A 5 -9.392 -0.539 0.946 1.00 1.00 C ATOM 65 O PRO A 5 -8.182 -0.371 1.026 1.00 1.00 O ATOM 66 CB PRO A 5 -10.279 -1.590 -1.122 1.00 1.00 C ATOM 67 CG PRO A 5 -9.094 -1.723 -2.066 1.00 1.00 C ATOM 68 CD PRO A 5 -8.569 -0.310 -2.268 1.00 1.00 C ATOM 0 HA PRO A 5 -10.999 0.267 -0.175 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -10.316 -2.422 -0.418 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.221 -1.595 -1.671 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.326 -2.369 -1.642 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -9.397 -2.168 -3.014 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.488 -0.279 -2.135 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -8.776 0.036 -3.281 1.00 1.00 H new ATOM 76 N PRO A 6 -10.094 -1.073 1.961 1.00 1.00 N ATOM 77 CA PRO A 6 -9.443 -1.597 3.155 1.00 1.00 C ATOM 78 C PRO A 6 -8.710 -2.913 2.816 1.00 1.00 C ATOM 79 O PRO A 6 -8.788 -3.397 1.682 1.00 1.00 O ATOM 80 CB PRO A 6 -10.589 -1.803 4.151 1.00 1.00 C ATOM 81 CG PRO A 6 -11.747 -2.222 3.244 1.00 1.00 C ATOM 82 CD PRO A 6 -11.502 -1.447 1.951 1.00 1.00 C ATOM 0 HA PRO A 6 -8.682 -0.934 3.566 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -10.353 -2.571 4.888 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -10.816 -0.891 4.703 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -11.749 -3.298 3.070 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.711 -1.969 3.685 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.736 -2.059 1.080 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -12.139 -0.564 1.900 1.00 1.00 H new ATOM 90 N GLY A 7 -8.005 -3.517 3.779 1.00 1.00 N ATOM 91 CA GLY A 7 -7.276 -4.776 3.580 1.00 1.00 C ATOM 92 C GLY A 7 -5.767 -4.628 3.604 1.00 1.00 C ATOM 93 O GLY A 7 -5.056 -5.618 3.752 1.00 1.00 O ATOM 0 H GLY A 7 -7.923 -3.144 4.725 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.573 -5.482 4.355 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -7.573 -5.208 2.624 1.00 1.00 H new ATOM 97 N TRP A 8 -5.260 -3.420 3.420 1.00 1.00 N ATOM 98 CA TRP A 8 -3.876 -3.223 3.063 1.00 1.00 C ATOM 99 C TRP A 8 -2.974 -3.397 4.290 1.00 1.00 C ATOM 100 O TRP A 8 -3.323 -3.017 5.411 1.00 1.00 O ATOM 101 CB TRP A 8 -3.777 -1.848 2.395 1.00 1.00 C ATOM 102 CG TRP A 8 -4.449 -1.762 1.047 1.00 1.00 C ATOM 103 CD1 TRP A 8 -5.767 -1.890 0.745 1.00 1.00 C ATOM 104 CD2 TRP A 8 -3.813 -1.514 -0.235 1.00 1.00 C ATOM 105 NE1 TRP A 8 -5.952 -1.793 -0.612 1.00 1.00 N ATOM 106 CE2 TRP A 8 -4.771 -1.607 -1.276 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.514 -1.169 -0.609 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.437 -1.434 -2.619 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.145 -1.031 -1.962 1.00 1.00 C ATOM 110 CH2 TRP A 8 -3.106 -1.186 -2.972 1.00 1.00 C ATOM 0 H TRP A 8 -5.797 -2.558 3.514 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.522 -3.972 2.355 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.219 -1.103 3.056 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -2.725 -1.588 2.280 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.555 -2.045 1.467 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -6.861 -1.853 -1.070 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -1.772 -1.003 0.158 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.200 -1.491 -3.381 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.121 -0.806 -2.222 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -2.821 -1.115 -4.011 1.00 1.00 H new ATOM 121 N GLU A 9 -1.788 -3.955 4.070 1.00 1.00 N ATOM 122 CA GLU A 9 -0.686 -4.079 5.014 1.00 1.00 C ATOM 123 C GLU A 9 0.346 -3.046 4.583 1.00 1.00 C ATOM 124 O GLU A 9 1.173 -3.317 3.706 1.00 1.00 O ATOM 125 CB GLU A 9 -0.086 -5.499 4.980 1.00 1.00 C ATOM 126 CG GLU A 9 -0.916 -6.498 5.804 1.00 1.00 C ATOM 127 CD GLU A 9 -0.022 -7.516 6.515 1.00 1.00 C ATOM 128 OE1 GLU A 9 0.486 -7.209 7.621 1.00 1.00 O ATOM 129 OE2 GLU A 9 0.219 -8.624 5.983 1.00 1.00 O ATOM 0 H GLU A 9 -1.557 -4.361 3.163 1.00 1.00 H new ATOM 0 HA GLU A 9 -1.019 -3.910 6.038 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -0.027 -5.842 3.947 1.00 1.00 H new ATOM 0 HB3 GLU A 9 0.933 -5.471 5.365 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -1.512 -5.958 6.540 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -1.614 -7.020 5.150 1.00 1.00 H new ATOM 136 N LYS A 10 0.235 -1.817 5.091 1.00 1.00 N ATOM 137 CA LYS A 10 1.078 -0.733 4.600 1.00 1.00 C ATOM 138 C LYS A 10 2.528 -1.070 4.925 1.00 1.00 C ATOM 139 O LYS A 10 2.841 -1.367 6.079 1.00 1.00 O ATOM 140 CB LYS A 10 0.637 0.629 5.158 1.00 1.00 C ATOM 141 CG LYS A 10 -0.816 0.910 4.746 1.00 1.00 C ATOM 142 CD LYS A 10 -1.227 2.373 4.933 1.00 1.00 C ATOM 143 CE LYS A 10 -2.741 2.559 4.800 1.00 1.00 C ATOM 144 NZ LYS A 10 -3.526 2.057 5.946 1.00 1.00 N ATOM 0 H LYS A 10 -0.418 -1.553 5.828 1.00 1.00 H new ATOM 0 HA LYS A 10 0.976 -0.641 3.519 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.725 0.634 6.244 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.291 1.416 4.782 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -0.950 0.633 3.700 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -1.481 0.275 5.331 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.903 2.719 5.914 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.718 2.991 4.193 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -2.953 3.620 4.668 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -3.078 2.052 3.896 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -4.537 2.238 5.780 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -3.370 1.034 6.052 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -3.225 2.545 6.814 1.00 1.00 H new ATOM 158 N ARG A 11 3.401 -1.072 3.920 1.00 1.00 N ATOM 159 CA ARG A 11 4.761 -1.584 4.014 1.00 1.00 C ATOM 160 C ARG A 11 5.690 -0.698 3.210 1.00 1.00 C ATOM 161 O ARG A 11 5.252 -0.022 2.270 1.00 1.00 O ATOM 162 CB ARG A 11 4.805 -3.017 3.471 1.00 1.00 C ATOM 163 CG ARG A 11 4.439 -4.044 4.547 1.00 1.00 C ATOM 164 CD ARG A 11 4.439 -5.439 3.926 1.00 1.00 C ATOM 165 NE ARG A 11 4.967 -6.445 4.858 1.00 1.00 N ATOM 166 CZ ARG A 11 6.200 -6.962 4.874 1.00 1.00 C ATOM 167 NH1 ARG A 11 7.056 -6.735 3.882 1.00 1.00 N ATOM 168 NH2 ARG A 11 6.593 -7.702 5.898 1.00 1.00 N ATOM 0 H ARG A 11 3.173 -0.708 2.995 1.00 1.00 H new ATOM 0 HA ARG A 11 5.081 -1.586 5.056 1.00 1.00 H new ATOM 0 HB2 ARG A 11 4.116 -3.109 2.631 1.00 1.00 H new ATOM 0 HB3 ARG A 11 5.803 -3.231 3.089 1.00 1.00 H new ATOM 0 HG2 ARG A 11 5.153 -3.998 5.369 1.00 1.00 H new ATOM 0 HG3 ARG A 11 3.458 -3.818 4.964 1.00 1.00 H new ATOM 0 HD2 ARG A 11 3.424 -5.709 3.635 1.00 1.00 H new ATOM 0 HD3 ARG A 11 5.040 -5.433 3.017 1.00 1.00 H new ATOM 0 HE ARG A 11 4.322 -6.786 5.571 1.00 1.00 H new ATOM 0 HH11 ARG A 11 6.777 -6.157 3.089 1.00 1.00 H new ATOM 0 HH12 ARG A 11 7.992 -7.139 3.914 1.00 1.00 H new ATOM 0 HH21 ARG A 11 5.955 -7.878 6.675 1.00 1.00 H new ATOM 0 HH22 ARG A 11 7.533 -8.097 5.911 1.00 1.00 H new ATOM 182 N MET A 12 6.965 -0.724 3.587 1.00 1.00 N ATOM 183 CA MET A 12 8.020 -0.015 2.897 1.00 1.00 C ATOM 184 C MET A 12 8.481 -0.815 1.686 1.00 1.00 C ATOM 185 O MET A 12 8.359 -2.040 1.643 1.00 1.00 O ATOM 186 CB MET A 12 9.198 0.235 3.842 1.00 1.00 C ATOM 187 CG MET A 12 8.939 1.387 4.817 1.00 1.00 C ATOM 188 SD MET A 12 9.541 1.101 6.506 1.00 1.00 S ATOM 189 CE MET A 12 8.061 0.313 7.188 1.00 1.00 C ATOM 0 H MET A 12 7.292 -1.251 4.397 1.00 1.00 H new ATOM 0 HA MET A 12 7.633 0.947 2.559 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.405 -0.674 4.407 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.089 0.455 3.255 1.00 1.00 H new ATOM 0 HG2 MET A 12 9.410 2.289 4.426 1.00 1.00 H new ATOM 0 HG3 MET A 12 7.867 1.578 4.856 1.00 1.00 H new ATOM 0 HE1 MET A 12 8.234 0.058 8.234 1.00 1.00 H new ATOM 0 HE2 MET A 12 7.217 1.000 7.117 1.00 1.00 H new ATOM 0 HE3 MET A 12 7.839 -0.594 6.625 1.00 1.00 H new ATOM 199 N SER A 13 9.030 -0.110 0.705 1.00 1.00 N ATOM 200 CA SER A 13 9.654 -0.669 -0.468 1.00 1.00 C ATOM 201 C SER A 13 11.006 -1.293 -0.132 1.00 1.00 C ATOM 202 O SER A 13 11.685 -0.897 0.820 1.00 1.00 O ATOM 203 CB SER A 13 9.844 0.489 -1.445 1.00 1.00 C ATOM 204 OG SER A 13 8.599 1.077 -1.771 1.00 1.00 O ATOM 0 H SER A 13 9.049 0.910 0.714 1.00 1.00 H new ATOM 0 HA SER A 13 9.035 -1.460 -0.891 1.00 1.00 H new ATOM 0 HB2 SER A 13 10.502 1.239 -1.005 1.00 1.00 H new ATOM 0 HB3 SER A 13 10.331 0.130 -2.352 1.00 1.00 H new ATOM 0 HG SER A 13 7.967 0.378 -2.040 1.00 1.00 H new ATOM 210 N ARG A 14 11.431 -2.234 -0.972 1.00 1.00 N ATOM 211 CA ARG A 14 12.810 -2.631 -1.120 1.00 1.00 C ATOM 212 C ARG A 14 13.457 -1.413 -1.755 1.00 1.00 C ATOM 213 O ARG A 14 13.156 -1.070 -2.899 1.00 1.00 O ATOM 214 CB ARG A 14 12.916 -3.883 -2.013 1.00 1.00 C ATOM 215 CG ARG A 14 14.375 -4.224 -2.363 1.00 1.00 C ATOM 216 CD ARG A 14 14.477 -5.328 -3.421 1.00 1.00 C ATOM 217 NE ARG A 14 14.469 -6.690 -2.859 1.00 1.00 N ATOM 218 CZ ARG A 14 15.562 -7.347 -2.464 1.00 1.00 C ATOM 219 NH1 ARG A 14 16.689 -6.699 -2.206 1.00 1.00 N ATOM 220 NH2 ARG A 14 15.553 -8.664 -2.329 1.00 1.00 N ATOM 0 H ARG A 14 10.798 -2.751 -1.582 1.00 1.00 H new ATOM 0 HA ARG A 14 13.293 -2.909 -0.183 1.00 1.00 H new ATOM 0 HB2 ARG A 14 12.459 -4.731 -1.503 1.00 1.00 H new ATOM 0 HB3 ARG A 14 12.352 -3.721 -2.932 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.878 -3.328 -2.727 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.899 -4.539 -1.460 1.00 1.00 H new ATOM 0 HD2 ARG A 14 13.646 -5.228 -4.119 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.393 -5.186 -3.994 1.00 1.00 H new ATOM 0 HE ARG A 14 13.570 -7.162 -2.766 1.00 1.00 H new ATOM 0 HH11 ARG A 14 16.729 -5.685 -2.308 1.00 1.00 H new ATOM 0 HH12 ARG A 14 17.516 -7.214 -1.905 1.00 1.00 H new ATOM 0 HH21 ARG A 14 14.703 -9.191 -2.528 1.00 1.00 H new ATOM 0 HH22 ARG A 14 16.396 -9.151 -2.026 1.00 1.00 H new ATOM 234 N SER A 15 14.343 -0.783 -1.009 1.00 1.00 N ATOM 235 CA SER A 15 15.018 0.480 -1.298 1.00 1.00 C ATOM 236 C SER A 15 14.045 1.670 -1.312 1.00 1.00 C ATOM 237 O SER A 15 12.867 1.510 -1.006 1.00 1.00 O ATOM 238 CB SER A 15 15.945 0.346 -2.519 1.00 1.00 C ATOM 239 OG SER A 15 15.276 0.157 -3.757 1.00 1.00 O ATOM 0 H SER A 15 14.637 -1.167 -0.111 1.00 1.00 H new ATOM 0 HA SER A 15 15.689 0.722 -0.474 1.00 1.00 H new ATOM 0 HB2 SER A 15 16.562 1.242 -2.589 1.00 1.00 H new ATOM 0 HB3 SER A 15 16.620 -0.494 -2.355 1.00 1.00 H new ATOM 0 HG SER A 15 14.313 0.073 -3.599 1.00 1.00 H new ATOM 245 N SER A 16 14.576 2.867 -1.581 1.00 1.00 N ATOM 246 CA SER A 16 14.032 4.214 -1.467 1.00 1.00 C ATOM 247 C SER A 16 13.444 4.618 -0.112 1.00 1.00 C ATOM 248 O SER A 16 13.361 5.815 0.173 1.00 1.00 O ATOM 249 CB SER A 16 13.112 4.518 -2.646 1.00 1.00 C ATOM 250 OG SER A 16 11.830 3.940 -2.512 1.00 1.00 O ATOM 0 H SER A 16 15.532 2.912 -1.933 1.00 1.00 H new ATOM 0 HA SER A 16 14.902 4.868 -1.515 1.00 1.00 H new ATOM 0 HB2 SER A 16 13.008 5.598 -2.749 1.00 1.00 H new ATOM 0 HB3 SER A 16 13.574 4.153 -3.563 1.00 1.00 H new ATOM 0 HG SER A 16 11.899 3.106 -2.002 1.00 1.00 H new ATOM 256 N GLY A 17 13.056 3.679 0.754 1.00 1.00 N ATOM 257 CA GLY A 17 12.347 4.003 1.980 1.00 1.00 C ATOM 258 C GLY A 17 10.994 4.650 1.701 1.00 1.00 C ATOM 259 O GLY A 17 10.478 5.359 2.564 1.00 1.00 O ATOM 0 H GLY A 17 13.226 2.682 0.621 1.00 1.00 H new ATOM 0 HA2 GLY A 17 12.201 3.095 2.566 1.00 1.00 H new ATOM 0 HA3 GLY A 17 12.955 4.678 2.583 1.00 1.00 H new ATOM 263 N ARG A 18 10.413 4.456 0.512 1.00 1.00 N ATOM 264 CA ARG A 18 8.987 4.705 0.333 1.00 1.00 C ATOM 265 C ARG A 18 8.190 3.700 1.117 1.00 1.00 C ATOM 266 O ARG A 18 8.671 2.625 1.462 1.00 1.00 O ATOM 267 CB ARG A 18 8.576 4.553 -1.141 1.00 1.00 C ATOM 268 CG ARG A 18 8.792 5.823 -1.976 1.00 1.00 C ATOM 269 CD ARG A 18 7.727 6.874 -1.625 1.00 1.00 C ATOM 270 NE ARG A 18 7.941 8.142 -2.333 1.00 1.00 N ATOM 271 CZ ARG A 18 7.252 9.272 -2.133 1.00 1.00 C ATOM 272 NH1 ARG A 18 6.236 9.323 -1.283 1.00 1.00 N ATOM 273 NH2 ARG A 18 7.561 10.365 -2.819 1.00 1.00 N ATOM 0 H ARG A 18 10.901 4.133 -0.324 1.00 1.00 H new ATOM 0 HA ARG A 18 8.792 5.722 0.674 1.00 1.00 H new ATOM 0 HB2 ARG A 18 9.144 3.736 -1.585 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.524 4.272 -1.189 1.00 1.00 H new ATOM 0 HG2 ARG A 18 9.787 6.226 -1.788 1.00 1.00 H new ATOM 0 HG3 ARG A 18 8.740 5.582 -3.038 1.00 1.00 H new ATOM 0 HD2 ARG A 18 6.740 6.484 -1.873 1.00 1.00 H new ATOM 0 HD3 ARG A 18 7.738 7.054 -0.550 1.00 1.00 H new ATOM 0 HE ARG A 18 8.678 8.164 -3.038 1.00 1.00 H new ATOM 0 HH11 ARG A 18 5.963 8.489 -0.763 1.00 1.00 H new ATOM 0 HH12 ARG A 18 5.727 10.197 -1.149 1.00 1.00 H new ATOM 0 HH21 ARG A 18 8.322 10.343 -3.497 1.00 1.00 H new ATOM 0 HH22 ARG A 18 7.037 11.227 -2.668 1.00 1.00 H new ATOM 287 N VAL A 19 6.930 4.057 1.271 1.00 1.00 N ATOM 288 CA VAL A 19 5.821 3.209 1.567 1.00 1.00 C ATOM 289 C VAL A 19 5.145 3.080 0.201 1.00 1.00 C ATOM 290 O VAL A 19 4.987 4.069 -0.518 1.00 1.00 O ATOM 291 CB VAL A 19 5.023 3.889 2.695 1.00 1.00 C ATOM 292 CG1 VAL A 19 3.967 4.892 2.206 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.402 2.833 3.618 1.00 1.00 C ATOM 0 H VAL A 19 6.646 5.033 1.182 1.00 1.00 H new ATOM 0 HA VAL A 19 6.013 2.208 1.954 1.00 1.00 H new ATOM 0 HB VAL A 19 5.741 4.486 3.257 1.00 1.00 H new ATOM 0 HG11 VAL A 19 3.451 5.325 3.063 1.00 1.00 H new ATOM 0 HG12 VAL A 19 4.454 5.685 1.637 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.246 4.380 1.570 1.00 1.00 H new ATOM 0 HG21 VAL A 19 3.841 3.328 4.411 1.00 1.00 H new ATOM 0 HG22 VAL A 19 3.731 2.195 3.042 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.192 2.224 4.058 1.00 1.00 H new ATOM 303 N TYR A 20 4.855 1.854 -0.207 1.00 1.00 N ATOM 304 CA TYR A 20 4.295 1.517 -1.518 1.00 1.00 C ATOM 305 C TYR A 20 3.337 0.324 -1.368 1.00 1.00 C ATOM 306 O TYR A 20 2.960 -0.296 -2.342 1.00 1.00 O ATOM 307 CB TYR A 20 5.395 1.232 -2.569 1.00 1.00 C ATOM 308 CG TYR A 20 5.946 -0.186 -2.513 1.00 1.00 C ATOM 309 CD1 TYR A 20 6.297 -0.720 -1.268 1.00 1.00 C ATOM 310 CD2 TYR A 20 5.902 -1.030 -3.636 1.00 1.00 C ATOM 311 CE1 TYR A 20 6.485 -2.100 -1.117 1.00 1.00 C ATOM 312 CE2 TYR A 20 6.070 -2.420 -3.481 1.00 1.00 C ATOM 313 CZ TYR A 20 6.358 -2.963 -2.219 1.00 1.00 C ATOM 314 OH TYR A 20 6.496 -4.309 -2.059 1.00 1.00 O ATOM 0 H TYR A 20 5.006 1.035 0.381 1.00 1.00 H new ATOM 0 HA TYR A 20 3.740 2.379 -1.888 1.00 1.00 H new ATOM 0 HB2 TYR A 20 4.990 1.415 -3.564 1.00 1.00 H new ATOM 0 HB3 TYR A 20 6.214 1.936 -2.424 1.00 1.00 H new ATOM 0 HD1 TYR A 20 6.424 -0.065 -0.419 1.00 1.00 H new ATOM 0 HD2 TYR A 20 5.739 -0.612 -4.619 1.00 1.00 H new ATOM 0 HE1 TYR A 20 6.730 -2.504 -0.146 1.00 1.00 H new ATOM 0 HE2 TYR A 20 5.977 -3.071 -4.338 1.00 1.00 H new ATOM 0 HH TYR A 20 6.376 -4.755 -2.923 1.00 1.00 H new ATOM 324 N TYR A 21 2.952 -0.008 -0.142 1.00 1.00 N ATOM 325 CA TYR A 21 2.105 -1.106 0.320 1.00 1.00 C ATOM 326 C TYR A 21 2.274 -2.402 -0.495 1.00 1.00 C ATOM 327 O TYR A 21 3.376 -2.698 -0.954 1.00 1.00 O ATOM 328 CB TYR A 21 0.662 -0.601 0.367 1.00 1.00 C ATOM 329 CG TYR A 21 0.462 0.850 0.739 1.00 1.00 C ATOM 330 CD1 TYR A 21 1.175 1.437 1.796 1.00 1.00 C ATOM 331 CD2 TYR A 21 -0.344 1.653 -0.082 1.00 1.00 C ATOM 332 CE1 TYR A 21 1.090 2.815 2.012 1.00 1.00 C ATOM 333 CE2 TYR A 21 -0.406 3.033 0.129 1.00 1.00 C ATOM 334 CZ TYR A 21 0.311 3.635 1.178 1.00 1.00 C ATOM 335 OH TYR A 21 0.296 4.981 1.375 1.00 1.00 O ATOM 0 H TYR A 21 3.264 0.554 0.650 1.00 1.00 H new ATOM 0 HA TYR A 21 2.418 -1.401 1.322 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.212 -0.766 -0.612 1.00 1.00 H new ATOM 0 HB3 TYR A 21 0.110 -1.214 1.080 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.788 0.825 2.441 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -0.918 1.204 -0.879 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.633 3.258 2.834 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -1.013 3.645 -0.522 1.00 1.00 H new ATOM 0 HH TYR A 21 -0.117 5.420 0.602 1.00 1.00 H new ATOM 345 N PHE A 22 1.234 -3.240 -0.574 1.00 1.00 N ATOM 346 CA PHE A 22 1.153 -4.455 -1.377 1.00 1.00 C ATOM 347 C PHE A 22 -0.280 -5.039 -1.424 1.00 1.00 C ATOM 348 O PHE A 22 -0.482 -6.137 -1.924 1.00 1.00 O ATOM 349 CB PHE A 22 2.224 -5.429 -0.827 1.00 1.00 C ATOM 350 CG PHE A 22 1.998 -6.922 -0.944 1.00 1.00 C ATOM 351 CD1 PHE A 22 1.295 -7.580 0.079 1.00 1.00 C ATOM 352 CD2 PHE A 22 2.440 -7.652 -2.065 1.00 1.00 C ATOM 353 CE1 PHE A 22 0.958 -8.931 -0.053 1.00 1.00 C ATOM 354 CE2 PHE A 22 2.145 -9.025 -2.167 1.00 1.00 C ATOM 355 CZ PHE A 22 1.375 -9.656 -1.174 1.00 1.00 C ATOM 0 H PHE A 22 0.378 -3.074 -0.046 1.00 1.00 H new ATOM 0 HA PHE A 22 1.367 -4.248 -2.425 1.00 1.00 H new ATOM 0 HB2 PHE A 22 3.164 -5.200 -1.329 1.00 1.00 H new ATOM 0 HB3 PHE A 22 2.363 -5.200 0.230 1.00 1.00 H new ATOM 0 HD1 PHE A 22 1.014 -7.040 0.971 1.00 1.00 H new ATOM 0 HD2 PHE A 22 3.004 -7.160 -2.844 1.00 1.00 H new ATOM 0 HE1 PHE A 22 0.373 -9.417 0.714 1.00 1.00 H new ATOM 0 HE2 PHE A 22 2.511 -9.594 -3.009 1.00 1.00 H new ATOM 0 HZ PHE A 22 1.106 -10.697 -1.277 1.00 1.00 H new ATOM 365 N ASN A 23 -1.310 -4.326 -0.955 1.00 1.00 N ATOM 366 CA ASN A 23 -2.597 -4.904 -0.535 1.00 1.00 C ATOM 367 C ASN A 23 -2.329 -6.240 0.183 1.00 1.00 C ATOM 368 O ASN A 23 -1.409 -6.325 1.000 1.00 1.00 O ATOM 369 CB ASN A 23 -3.588 -4.982 -1.716 1.00 1.00 C ATOM 370 CG ASN A 23 -4.985 -5.410 -1.283 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.414 -6.523 -1.547 1.00 1.00 O ATOM 372 ND2 ASN A 23 -5.667 -4.665 -0.449 1.00 1.00 N ATOM 0 H ASN A 23 -1.274 -3.312 -0.854 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.098 -4.257 0.185 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.645 -4.008 -2.202 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.210 -5.686 -2.457 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -6.531 -5.019 -0.039 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -5.334 -3.731 -0.210 1.00 1.00 H new ATOM 379 N HIS A 24 -3.141 -7.246 -0.099 1.00 1.00 N ATOM 380 CA HIS A 24 -2.976 -8.664 0.068 1.00 1.00 C ATOM 381 C HIS A 24 -3.731 -9.394 -1.045 1.00 1.00 C ATOM 382 O HIS A 24 -3.114 -9.945 -1.940 1.00 1.00 O ATOM 383 CB HIS A 24 -3.532 -9.016 1.463 1.00 1.00 C ATOM 384 CG HIS A 24 -4.898 -8.467 1.895 1.00 1.00 C ATOM 385 ND1 HIS A 24 -5.752 -7.591 1.235 1.00 1.00 N ATOM 386 CD2 HIS A 24 -5.567 -8.871 3.023 1.00 1.00 C ATOM 387 CE1 HIS A 24 -6.898 -7.531 1.926 1.00 1.00 C ATOM 388 NE2 HIS A 24 -6.835 -8.283 3.035 1.00 1.00 N ATOM 0 H HIS A 24 -4.055 -7.047 -0.506 1.00 1.00 H new ATOM 0 HA HIS A 24 -1.931 -8.967 0.002 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -3.581 -10.103 1.530 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -2.800 -8.685 2.199 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -5.177 -9.536 3.779 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -7.760 -6.953 1.629 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -7.562 -8.401 3.741 1.00 1.00 H new ATOM 396 N ILE A 25 -5.057 -9.348 -1.029 1.00 1.00 N ATOM 397 CA ILE A 25 -6.023 -9.934 -1.953 1.00 1.00 C ATOM 398 C ILE A 25 -5.724 -9.604 -3.414 1.00 1.00 C ATOM 399 O ILE A 25 -5.883 -10.468 -4.276 1.00 1.00 O ATOM 400 CB ILE A 25 -7.427 -9.502 -1.467 1.00 1.00 C ATOM 401 CG1 ILE A 25 -7.661 -10.170 -0.092 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.543 -9.894 -2.439 1.00 1.00 C ATOM 403 CD1 ILE A 25 -8.915 -9.712 0.650 1.00 1.00 C ATOM 0 H ILE A 25 -5.536 -8.842 -0.284 1.00 1.00 H new ATOM 0 HA ILE A 25 -5.963 -11.022 -1.942 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.458 -8.415 -1.400 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -7.717 -11.249 -0.235 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -6.794 -9.977 0.540 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.503 -9.564 -2.043 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.367 -9.421 -3.405 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -8.554 -10.977 -2.562 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -8.988 -10.239 1.601 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -8.858 -8.639 0.833 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -9.796 -9.931 0.046 1.00 1.00 H new ATOM 415 N THR A 26 -5.254 -8.398 -3.705 1.00 1.00 N ATOM 416 CA THR A 26 -4.897 -8.003 -5.058 1.00 1.00 C ATOM 417 C THR A 26 -3.373 -7.999 -5.242 1.00 1.00 C ATOM 418 O THR A 26 -2.879 -7.861 -6.367 1.00 1.00 O ATOM 419 CB THR A 26 -5.585 -6.664 -5.362 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.092 -5.646 -4.513 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.101 -6.795 -5.131 1.00 1.00 C ATOM 0 H THR A 26 -5.110 -7.667 -3.008 1.00 1.00 H new ATOM 0 HA THR A 26 -5.255 -8.725 -5.792 1.00 1.00 H new ATOM 0 HB THR A 26 -5.379 -6.404 -6.400 1.00 1.00 H new ATOM 0 HG1 THR A 26 -5.540 -4.800 -4.722 1.00 1.00 H new ATOM 0 HG21 THR A 26 -7.586 -5.843 -5.348 1.00 1.00 H new ATOM 0 HG22 THR A 26 -7.504 -7.565 -5.788 1.00 1.00 H new ATOM 0 HG23 THR A 26 -7.288 -7.070 -4.093 1.00 1.00 H new ATOM 429 N ASN A 27 -2.637 -8.204 -4.146 1.00 1.00 N ATOM 430 CA ASN A 27 -1.187 -8.230 -3.991 1.00 1.00 C ATOM 431 C ASN A 27 -0.508 -7.016 -4.658 1.00 1.00 C ATOM 432 O ASN A 27 0.621 -7.120 -5.150 1.00 1.00 O ATOM 433 CB ASN A 27 -0.588 -9.567 -4.452 1.00 1.00 C ATOM 434 CG ASN A 27 -1.290 -10.835 -3.992 1.00 1.00 C ATOM 435 OD1 ASN A 27 -2.365 -11.185 -4.476 1.00 1.00 O ATOM 436 ND2 ASN A 27 -0.678 -11.582 -3.090 1.00 1.00 N ATOM 0 H ASN A 27 -3.096 -8.374 -3.251 1.00 1.00 H new ATOM 0 HA ASN A 27 -0.978 -8.146 -2.924 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -0.565 -9.569 -5.542 1.00 1.00 H new ATOM 0 HB3 ASN A 27 0.446 -9.610 -4.111 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -1.097 -12.461 -2.787 1.00 1.00 H new ATOM 0 HD22 ASN A 27 0.213 -11.279 -2.697 1.00 1.00 H new ATOM 443 N ALA A 28 -1.204 -5.875 -4.735 1.00 1.00 N ATOM 444 CA ALA A 28 -0.842 -4.717 -5.533 1.00 1.00 C ATOM 445 C ALA A 28 -0.232 -3.634 -4.649 1.00 1.00 C ATOM 446 O ALA A 28 -0.842 -3.221 -3.668 1.00 1.00 O ATOM 447 CB ALA A 28 -2.095 -4.177 -6.218 1.00 1.00 C ATOM 0 H ALA A 28 -2.072 -5.737 -4.217 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.105 -5.010 -6.281 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -1.834 -3.307 -6.820 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -2.520 -4.949 -6.860 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -2.827 -3.890 -5.463 1.00 1.00 H new ATOM 453 N SER A 29 0.963 -3.164 -4.981 1.00 1.00 N ATOM 454 CA SER A 29 1.580 -2.026 -4.310 1.00 1.00 C ATOM 455 C SER A 29 0.889 -0.719 -4.721 1.00 1.00 C ATOM 456 O SER A 29 0.484 -0.615 -5.881 1.00 1.00 O ATOM 457 CB SER A 29 3.062 -2.027 -4.682 1.00 1.00 C ATOM 458 OG SER A 29 3.257 -2.238 -6.075 1.00 1.00 O ATOM 0 H SER A 29 1.534 -3.562 -5.726 1.00 1.00 H new ATOM 0 HA SER A 29 1.473 -2.105 -3.228 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.510 -1.077 -4.392 1.00 1.00 H new ATOM 0 HB3 SER A 29 3.577 -2.807 -4.121 1.00 1.00 H new ATOM 0 HG SER A 29 4.216 -2.231 -6.276 1.00 1.00 H new ATOM 464 N GLN A 30 0.803 0.291 -3.838 1.00 1.00 N ATOM 465 CA GLN A 30 0.355 1.633 -4.241 1.00 1.00 C ATOM 466 C GLN A 30 0.710 2.685 -3.197 1.00 1.00 C ATOM 467 O GLN A 30 1.458 2.412 -2.268 1.00 1.00 O ATOM 468 CB GLN A 30 -1.156 1.702 -4.584 1.00 1.00 C ATOM 469 CG GLN A 30 -1.343 2.174 -6.032 1.00 1.00 C ATOM 470 CD GLN A 30 -2.796 2.523 -6.327 1.00 1.00 C ATOM 471 OE1 GLN A 30 -3.641 1.657 -6.541 1.00 1.00 O ATOM 472 NE2 GLN A 30 -3.138 3.796 -6.332 1.00 1.00 N ATOM 0 H GLN A 30 1.036 0.204 -2.849 1.00 1.00 H new ATOM 0 HA GLN A 30 0.899 1.854 -5.160 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.613 0.722 -4.450 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.662 2.385 -3.902 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -0.715 3.046 -6.215 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -1.010 1.393 -6.715 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -2.435 4.514 -6.154 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -4.105 4.063 -6.514 1.00 1.00 H new ATOM 481 N TRP A 31 0.182 3.897 -3.371 1.00 1.00 N ATOM 482 CA TRP A 31 0.618 5.097 -2.689 1.00 1.00 C ATOM 483 C TRP A 31 -0.496 5.742 -1.865 1.00 1.00 C ATOM 484 O TRP A 31 -0.200 6.376 -0.854 1.00 1.00 O ATOM 485 CB TRP A 31 1.088 6.061 -3.774 1.00 1.00 C ATOM 486 CG TRP A 31 2.013 5.483 -4.803 1.00 1.00 C ATOM 487 CD1 TRP A 31 1.687 5.208 -6.086 1.00 1.00 C ATOM 488 CD2 TRP A 31 3.397 5.066 -4.650 1.00 1.00 C ATOM 489 NE1 TRP A 31 2.789 4.712 -6.751 1.00 1.00 N ATOM 490 CE2 TRP A 31 3.887 4.645 -5.922 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.293 5.011 -3.565 1.00 1.00 C ATOM 492 CZ2 TRP A 31 5.221 4.261 -6.120 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.623 4.608 -3.753 1.00 1.00 C ATOM 494 CH2 TRP A 31 6.099 4.260 -5.025 1.00 1.00 C ATOM 0 H TRP A 31 -0.589 4.067 -4.017 1.00 1.00 H new ATOM 0 HA TRP A 31 1.411 4.850 -1.983 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.211 6.460 -4.284 1.00 1.00 H new ATOM 0 HB3 TRP A 31 1.588 6.902 -3.294 1.00 1.00 H new ATOM 0 HD1 TRP A 31 0.711 5.355 -6.524 1.00 1.00 H new ATOM 0 HE1 TRP A 31 2.791 4.431 -7.731 1.00 1.00 H new ATOM 0 HE3 TRP A 31 3.952 5.282 -2.577 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 5.568 3.970 -7.101 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.291 4.565 -2.905 1.00 1.00 H new ATOM 0 HH2 TRP A 31 7.136 3.992 -5.162 1.00 1.00 H new ATOM 505 N GLU A 32 -1.770 5.568 -2.235 1.00 1.00 N ATOM 506 CA GLU A 32 -2.843 6.302 -1.546 1.00 1.00 C ATOM 507 C GLU A 32 -3.260 5.596 -0.259 1.00 1.00 C ATOM 508 O GLU A 32 -3.078 4.393 -0.105 1.00 1.00 O ATOM 509 CB GLU A 32 -4.051 6.555 -2.456 1.00 1.00 C ATOM 510 CG GLU A 32 -3.660 7.437 -3.645 1.00 1.00 C ATOM 511 CD GLU A 32 -3.406 6.592 -4.887 1.00 1.00 C ATOM 512 OE1 GLU A 32 -4.414 6.199 -5.518 1.00 1.00 O ATOM 513 OE2 GLU A 32 -2.225 6.297 -5.199 1.00 1.00 O ATOM 0 H GLU A 32 -2.079 4.947 -2.983 1.00 1.00 H new ATOM 0 HA GLU A 32 -2.437 7.277 -1.279 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -4.446 5.605 -2.816 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -4.847 7.036 -1.887 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -4.454 8.157 -3.846 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -2.765 8.009 -3.400 1.00 1.00 H new ATOM 520 N ARG A 33 -3.821 6.339 0.690 1.00 1.00 N ATOM 521 CA ARG A 33 -4.103 5.833 2.026 1.00 1.00 C ATOM 522 C ARG A 33 -5.584 5.457 2.100 1.00 1.00 C ATOM 523 O ARG A 33 -6.425 6.357 2.110 1.00 1.00 O ATOM 524 CB ARG A 33 -3.632 6.864 3.063 1.00 1.00 C ATOM 525 CG ARG A 33 -2.106 6.728 3.210 1.00 1.00 C ATOM 526 CD ARG A 33 -1.469 7.899 3.952 1.00 1.00 C ATOM 527 NE ARG A 33 -1.251 9.038 3.044 1.00 1.00 N ATOM 528 CZ ARG A 33 -1.772 10.268 3.109 1.00 1.00 C ATOM 529 NH1 ARG A 33 -2.616 10.620 4.075 1.00 1.00 N ATOM 530 NH2 ARG A 33 -1.432 11.153 2.182 1.00 1.00 N ATOM 0 H ARG A 33 -4.093 7.312 0.552 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.551 4.921 2.255 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -3.896 7.873 2.745 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -4.124 6.693 4.021 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.879 5.803 3.740 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -1.658 6.646 2.220 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -2.111 8.205 4.778 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -0.519 7.587 4.386 1.00 1.00 H new ATOM 0 HE ARG A 33 -0.619 8.866 2.262 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -2.882 9.944 4.792 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -2.998 11.566 4.099 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -0.785 10.890 1.439 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -1.817 12.097 2.212 1.00 1.00 H new ATOM 544 N PRO A 34 -5.931 4.160 2.121 1.00 1.00 N ATOM 545 CA PRO A 34 -7.309 3.701 2.073 1.00 1.00 C ATOM 546 C PRO A 34 -8.039 4.008 3.373 1.00 1.00 C ATOM 547 O PRO A 34 -7.605 3.570 4.443 1.00 1.00 O ATOM 548 CB PRO A 34 -7.235 2.202 1.836 1.00 1.00 C ATOM 549 CG PRO A 34 -5.844 1.758 2.251 1.00 1.00 C ATOM 550 CD PRO A 34 -5.017 3.032 2.194 1.00 1.00 C ATOM 0 HA PRO A 34 -7.867 4.207 1.285 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.996 1.681 2.417 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.418 1.967 0.788 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -5.845 1.328 3.252 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -5.451 0.997 1.577 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.382 3.113 3.076 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -4.358 3.019 1.326 1.00 1.00 H new ATOM 558 N SER A 35 -9.152 4.735 3.294 1.00 1.00 N ATOM 559 CA SER A 35 -10.063 4.864 4.423 1.00 1.00 C ATOM 560 C SER A 35 -10.928 3.611 4.603 1.00 1.00 C ATOM 561 O SER A 35 -11.272 3.284 5.743 1.00 1.00 O ATOM 562 CB SER A 35 -10.921 6.120 4.248 1.00 1.00 C ATOM 563 OG SER A 35 -10.087 7.269 4.244 1.00 1.00 O ATOM 0 H SER A 35 -9.442 5.243 2.458 1.00 1.00 H new ATOM 0 HA SER A 35 -9.474 4.965 5.334 1.00 1.00 H new ATOM 0 HB2 SER A 35 -11.482 6.062 3.315 1.00 1.00 H new ATOM 0 HB3 SER A 35 -11.650 6.190 5.055 1.00 1.00 H new ATOM 0 HG SER A 35 -10.637 8.072 4.130 1.00 1.00 H new ATOM 569 N GLY A 36 -11.223 2.869 3.530 1.00 1.00 N ATOM 570 CA GLY A 36 -12.271 1.866 3.516 1.00 1.00 C ATOM 571 C GLY A 36 -13.196 2.254 2.391 1.00 1.00 C ATOM 572 O GLY A 36 -13.153 1.622 1.317 1.00 1.00 O ATOM 573 OXT GLY A 36 -13.883 3.284 2.544 1.00 1.00 O ATOM 0 H GLY A 36 -10.730 2.956 2.641 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -11.857 0.870 3.356 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -12.802 1.842 4.468 1.00 1.00 H new TER 577 GLY A 36