USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 273 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 SER N :NH3+ 135:sc= 0.248 (180deg=0.00721) USER MOD Single : A 1 SER OG : rot 180:sc= 0.102 USER MOD Single : A 9 SER OG : rot -130:sc= 0.701 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.0348 (180deg=-0.276) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.456 K(o=-0.46,f=-1.6) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.069 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0642) USER MOD Single : A 33 TYR OH : rot -105:sc= 0.507 USER MOD Single : A 34 LYS NZ :NH3+ -162:sc= -0.0259 (180deg=-0.208) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.786 -3.746 -0.338 1.00 40.30 N ATOM 2 CA SER A 1 -3.044 -4.057 -1.554 1.00 22.23 C ATOM 3 C SER A 1 -1.544 -4.102 -1.279 1.00 44.14 C ATOM 4 O SER A 1 -1.069 -3.558 -0.283 1.00 11.14 O ATOM 5 CB SER A 1 -3.344 -3.021 -2.638 1.00 12.12 C ATOM 6 OG SER A 1 -4.711 -2.648 -2.623 1.00 3.41 O ATOM 0 H1 SER A 1 -4.511 -3.030 -0.547 1.00 40.30 H new ATOM 0 H2 SER A 1 -4.244 -4.609 0.019 1.00 40.30 H new ATOM 0 H3 SER A 1 -3.133 -3.377 0.382 1.00 40.30 H new ATOM 0 HA SER A 1 -3.361 -5.040 -1.902 1.00 22.23 H new ATOM 0 HB2 SER A 1 -2.722 -2.139 -2.485 1.00 12.12 H new ATOM 0 HB3 SER A 1 -3.086 -3.428 -3.616 1.00 12.12 H new ATOM 0 HG SER A 1 -4.877 -1.984 -3.324 1.00 3.41 H new ATOM 12 N GLU A 2 -0.804 -4.755 -2.170 1.00 5.34 N ATOM 13 CA GLU A 2 0.642 -4.872 -2.024 1.00 10.20 C ATOM 14 C GLU A 2 1.325 -4.922 -3.387 1.00 23.23 C ATOM 15 O GLU A 2 0.706 -5.275 -4.391 1.00 11.41 O ATOM 16 CB GLU A 2 0.994 -6.124 -1.219 1.00 4.43 C ATOM 17 CG GLU A 2 2.310 -6.013 -0.467 1.00 63.53 C ATOM 18 CD GLU A 2 2.257 -4.992 0.654 1.00 51.03 C ATOM 19 OE1 GLU A 2 1.163 -4.448 0.907 1.00 43.31 O ATOM 20 OE2 GLU A 2 3.310 -4.740 1.277 1.00 33.35 O1- ATOM 0 H GLU A 2 -1.182 -5.211 -3.000 1.00 5.34 H new ATOM 0 HA GLU A 2 1.000 -3.992 -1.490 1.00 10.20 H new ATOM 0 HB2 GLU A 2 0.194 -6.325 -0.507 1.00 4.43 H new ATOM 0 HB3 GLU A 2 1.042 -6.978 -1.894 1.00 4.43 H new ATOM 0 HG2 GLU A 2 2.572 -6.987 -0.054 1.00 63.53 H new ATOM 0 HG3 GLU A 2 3.101 -5.740 -1.165 1.00 63.53 H new ATOM 27 N ASP A 3 2.603 -4.562 -3.414 1.00 63.24 N ATOM 28 CA ASP A 3 3.372 -4.566 -4.655 1.00 45.13 C ATOM 29 C ASP A 3 4.334 -5.749 -4.694 1.00 41.00 C ATOM 30 O ASP A 3 5.387 -5.729 -4.056 1.00 13.30 O ATOM 31 CB ASP A 3 4.148 -3.256 -4.802 1.00 74.34 C ATOM 32 CG ASP A 3 3.247 -2.039 -4.739 1.00 45.05 C ATOM 33 OD1 ASP A 3 2.013 -2.208 -4.839 1.00 21.43 O ATOM 34 OD2 ASP A 3 3.775 -0.917 -4.589 1.00 55.11 O1- ATOM 0 H ASP A 3 3.129 -4.264 -2.592 1.00 63.24 H new ATOM 0 HA ASP A 3 2.674 -4.661 -5.487 1.00 45.13 H new ATOM 0 HB2 ASP A 3 4.897 -3.191 -4.013 1.00 74.34 H new ATOM 0 HB3 ASP A 3 4.684 -3.259 -5.751 1.00 74.34 H new ATOM 39 N CYS A 4 3.964 -6.780 -5.446 1.00 63.21 N ATOM 40 CA CYS A 4 4.793 -7.974 -5.569 1.00 71.44 C ATOM 41 C CYS A 4 5.192 -8.213 -7.023 1.00 30.33 C ATOM 42 O CYS A 4 4.648 -7.592 -7.937 1.00 13.04 O ATOM 43 CB CYS A 4 4.048 -9.195 -5.025 1.00 34.24 C ATOM 44 SG CYS A 4 2.344 -9.362 -5.646 1.00 75.11 S ATOM 0 H CYS A 4 3.095 -6.813 -5.980 1.00 63.21 H new ATOM 0 HA CYS A 4 5.699 -7.819 -4.984 1.00 71.44 H new ATOM 0 HB2 CYS A 4 4.608 -10.094 -5.284 1.00 34.24 H new ATOM 0 HB3 CYS A 4 4.023 -9.137 -3.937 1.00 34.24 H new ATOM 49 N LEU A 5 6.143 -9.116 -7.229 1.00 74.35 N ATOM 50 CA LEU A 5 6.615 -9.438 -8.571 1.00 5.03 C ATOM 51 C LEU A 5 5.718 -10.483 -9.227 1.00 34.41 C ATOM 52 O LEU A 5 4.745 -10.944 -8.631 1.00 14.14 O ATOM 53 CB LEU A 5 8.056 -9.948 -8.517 1.00 35.53 C ATOM 54 CG LEU A 5 9.121 -8.914 -8.149 1.00 44.22 C ATOM 55 CD1 LEU A 5 10.406 -9.602 -7.717 1.00 44.22 C ATOM 56 CD2 LEU A 5 9.382 -7.977 -9.319 1.00 31.32 C ATOM 0 H LEU A 5 6.603 -9.639 -6.484 1.00 74.35 H new ATOM 0 HA LEU A 5 6.580 -8.528 -9.170 1.00 5.03 H new ATOM 0 HB2 LEU A 5 8.105 -10.763 -7.795 1.00 35.53 H new ATOM 0 HB3 LEU A 5 8.308 -10.369 -9.490 1.00 35.53 H new ATOM 0 HG LEU A 5 8.751 -8.322 -7.312 1.00 44.22 H new ATOM 0 HD11 LEU A 5 11.152 -8.850 -7.459 1.00 44.22 H new ATOM 0 HD12 LEU A 5 10.208 -10.230 -6.848 1.00 44.22 H new ATOM 0 HD13 LEU A 5 10.780 -10.220 -8.533 1.00 44.22 H new ATOM 0 HD21 LEU A 5 10.142 -7.248 -9.039 1.00 31.32 H new ATOM 0 HD22 LEU A 5 9.730 -8.553 -10.176 1.00 31.32 H new ATOM 0 HD23 LEU A 5 8.461 -7.457 -9.581 1.00 31.32 H new ATOM 68 N GLY A 6 6.054 -10.854 -10.459 1.00 13.12 N ATOM 69 CA GLY A 6 5.270 -11.844 -11.175 1.00 64.11 C ATOM 70 C GLY A 6 5.952 -13.196 -11.227 1.00 22.12 C ATOM 71 O GLY A 6 6.986 -13.402 -10.593 1.00 4.04 O ATOM 0 H GLY A 6 6.854 -10.487 -10.974 1.00 13.12 H new ATOM 0 HA2 GLY A 6 4.297 -11.949 -10.695 1.00 64.11 H new ATOM 0 HA3 GLY A 6 5.088 -11.493 -12.191 1.00 64.11 H new ATOM 75 N TRP A 7 5.371 -14.120 -11.984 1.00 63.31 N ATOM 76 CA TRP A 7 5.930 -15.462 -12.116 1.00 50.54 C ATOM 77 C TRP A 7 7.110 -15.468 -13.081 1.00 42.31 C ATOM 78 O TRP A 7 8.036 -16.265 -12.938 1.00 4.31 O ATOM 79 CB TRP A 7 4.855 -16.438 -12.597 1.00 22.32 C ATOM 80 CG TRP A 7 4.356 -16.138 -13.978 1.00 33.10 C ATOM 81 CD1 TRP A 7 4.884 -16.582 -15.155 1.00 4.31 C ATOM 82 CD2 TRP A 7 3.228 -15.325 -14.323 1.00 14.21 C ATOM 83 NE1 TRP A 7 4.153 -16.095 -16.213 1.00 3.11 N ATOM 84 CE2 TRP A 7 3.131 -15.321 -15.728 1.00 61.34 C ATOM 85 CE3 TRP A 7 2.289 -14.603 -13.581 1.00 20.31 C ATOM 86 CZ2 TRP A 7 2.135 -14.623 -16.403 1.00 42.14 C ATOM 87 CZ3 TRP A 7 1.301 -13.909 -14.254 1.00 42.23 C ATOM 88 CH2 TRP A 7 1.229 -13.923 -15.653 1.00 34.51 C ATOM 0 H TRP A 7 4.514 -13.966 -12.515 1.00 63.31 H new ATOM 0 HA TRP A 7 6.286 -15.779 -11.136 1.00 50.54 H new ATOM 0 HB2 TRP A 7 5.258 -17.451 -12.576 1.00 22.32 H new ATOM 0 HB3 TRP A 7 4.016 -16.414 -11.902 1.00 22.32 H new ATOM 0 HD1 TRP A 7 5.749 -17.222 -15.243 1.00 4.31 H new ATOM 0 HE1 TRP A 7 4.341 -16.280 -17.198 1.00 3.11 H new ATOM 0 HE3 TRP A 7 2.335 -14.588 -12.502 1.00 20.31 H new ATOM 0 HZ2 TRP A 7 2.079 -14.633 -17.481 1.00 42.14 H new ATOM 0 HZ3 TRP A 7 0.571 -13.346 -13.691 1.00 42.23 H new ATOM 0 HH2 TRP A 7 0.444 -13.371 -16.149 1.00 34.51 H new ATOM 99 N ALA A 8 7.070 -14.574 -14.065 1.00 42.35 N ATOM 100 CA ALA A 8 8.137 -14.477 -15.053 1.00 21.41 C ATOM 101 C ALA A 8 9.151 -13.406 -14.661 1.00 62.40 C ATOM 102 O ALA A 8 9.842 -12.852 -15.514 1.00 64.32 O ATOM 103 CB ALA A 8 7.558 -14.180 -16.428 1.00 43.33 C ATOM 0 H ALA A 8 6.310 -13.907 -14.198 1.00 42.35 H new ATOM 0 HA ALA A 8 8.654 -15.436 -15.089 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.366 -14.110 -17.156 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.878 -14.981 -16.717 1.00 43.33 H new ATOM 0 HB3 ALA A 8 7.015 -13.236 -16.398 1.00 43.33 H new ATOM 109 N SER A 9 9.233 -13.123 -13.365 1.00 22.43 N ATOM 110 CA SER A 9 10.159 -12.115 -12.861 1.00 5.15 C ATOM 111 C SER A 9 11.371 -12.771 -12.205 1.00 0.41 C ATOM 112 O SER A 9 11.364 -13.968 -11.921 1.00 24.12 O ATOM 113 CB SER A 9 9.455 -11.201 -11.858 1.00 25.31 C ATOM 114 OG SER A 9 8.166 -10.833 -12.318 1.00 53.42 O ATOM 0 H SER A 9 8.670 -13.577 -12.645 1.00 22.43 H new ATOM 0 HA SER A 9 10.503 -11.518 -13.706 1.00 5.15 H new ATOM 0 HB2 SER A 9 9.370 -11.708 -10.897 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.055 -10.306 -11.694 1.00 25.31 H new ATOM 0 HG SER A 9 8.060 -9.861 -12.252 1.00 53.42 H new ATOM 120 N ARG A 10 12.410 -11.977 -11.970 1.00 50.11 N ATOM 121 CA ARG A 10 13.630 -12.479 -11.349 1.00 34.34 C ATOM 122 C ARG A 10 13.623 -12.216 -9.846 1.00 72.10 C ATOM 123 O ARG A 10 12.907 -11.340 -9.361 1.00 31.13 O ATOM 124 CB ARG A 10 14.858 -11.827 -11.986 1.00 33.42 C ATOM 125 CG ARG A 10 14.969 -10.336 -11.708 1.00 13.14 C ATOM 126 CD ARG A 10 15.772 -10.064 -10.445 1.00 44.41 C ATOM 127 NE ARG A 10 16.407 -8.749 -10.473 1.00 11.22 N ATOM 128 CZ ARG A 10 17.089 -8.241 -9.453 1.00 12.24 C ATOM 129 NH1 ARG A 10 17.226 -8.934 -8.331 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 17.638 -7.037 -9.555 1.00 12.20 N ATOM 0 H ARG A 10 12.432 -10.984 -12.200 1.00 50.11 H new ATOM 0 HA ARG A 10 13.674 -13.556 -11.512 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.755 -12.324 -11.618 1.00 33.42 H new ATOM 0 HB3 ARG A 10 14.825 -11.986 -13.064 1.00 33.42 H new ATOM 0 HG2 ARG A 10 15.443 -9.841 -12.556 1.00 13.14 H new ATOM 0 HG3 ARG A 10 13.972 -9.908 -11.606 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.116 -10.132 -9.577 1.00 44.41 H new ATOM 0 HD3 ARG A 10 16.536 -10.833 -10.328 1.00 44.41 H new ATOM 0 HE ARG A 10 16.322 -8.190 -11.322 1.00 11.22 H new ATOM 0 HH11 ARG A 10 16.807 -9.860 -8.249 1.00 61.42 H new ATOM 0 HH12 ARG A 10 17.750 -8.541 -7.550 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.536 -6.501 -10.417 1.00 12.20 H new ATOM 0 HH22 ARG A 10 18.162 -6.647 -8.771 1.00 12.20 H new ATOM 144 N CYS A 11 14.426 -12.981 -9.113 1.00 65.31 N ATOM 145 CA CYS A 11 14.513 -12.833 -7.666 1.00 73.31 C ATOM 146 C CYS A 11 15.610 -13.726 -7.092 1.00 31.33 C ATOM 147 O CYS A 11 16.053 -14.674 -7.739 1.00 31.22 O ATOM 148 CB CYS A 11 13.170 -13.174 -7.016 1.00 34.22 C ATOM 149 SG CYS A 11 12.762 -14.950 -7.039 1.00 75.14 S ATOM 0 H CYS A 11 15.026 -13.710 -9.499 1.00 65.31 H new ATOM 0 HA CYS A 11 14.763 -11.795 -7.446 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.180 -12.828 -5.982 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.381 -12.624 -7.528 1.00 34.22 H new ATOM 154 N SER A 12 16.041 -13.414 -5.874 1.00 0.14 N ATOM 155 CA SER A 12 17.088 -14.186 -5.215 1.00 52.12 C ATOM 156 C SER A 12 16.557 -14.852 -3.949 1.00 40.24 C ATOM 157 O SER A 12 15.532 -14.457 -3.393 1.00 64.52 O ATOM 158 CB SER A 12 18.276 -13.285 -4.870 1.00 31.51 C ATOM 159 OG SER A 12 19.204 -13.233 -5.939 1.00 44.41 O ATOM 0 H SER A 12 15.682 -12.633 -5.324 1.00 0.14 H new ATOM 0 HA SER A 12 17.419 -14.964 -5.903 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.920 -12.280 -4.644 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.770 -13.658 -3.973 1.00 31.51 H new ATOM 0 HG SER A 12 19.953 -12.650 -5.694 1.00 44.41 H new ATOM 165 N PRO A 13 17.270 -15.887 -3.482 1.00 24.32 N ATOM 166 CA PRO A 13 16.891 -16.630 -2.276 1.00 60.42 C ATOM 167 C PRO A 13 17.072 -15.805 -1.006 1.00 71.01 C ATOM 168 O PRO A 13 16.441 -16.076 0.016 1.00 74.03 O ATOM 169 CB PRO A 13 17.849 -17.824 -2.279 1.00 4.45 C ATOM 170 CG PRO A 13 19.033 -17.358 -3.052 1.00 53.31 C ATOM 171 CD PRO A 13 18.502 -16.412 -4.093 1.00 1.04 C ATOM 0 HA PRO A 13 15.838 -16.911 -2.285 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.127 -18.111 -1.265 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.392 -18.697 -2.744 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.752 -16.859 -2.402 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.551 -18.197 -3.516 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.213 -15.615 -4.312 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.297 -16.924 -5.034 1.00 1.04 H new ATOM 179 N LYS A 14 17.936 -14.800 -1.077 1.00 72.01 N ATOM 180 CA LYS A 14 18.200 -13.933 0.066 1.00 72.32 C ATOM 181 C LYS A 14 17.088 -12.903 0.235 1.00 63.30 C ATOM 182 O LYS A 14 16.697 -12.577 1.355 1.00 12.54 O ATOM 183 CB LYS A 14 19.544 -13.224 -0.105 1.00 14.54 C ATOM 184 CG LYS A 14 20.717 -14.175 -0.270 1.00 61.00 C ATOM 185 CD LYS A 14 22.007 -13.426 -0.559 1.00 45.10 C ATOM 186 CE LYS A 14 22.401 -12.525 0.603 1.00 32.43 C ATOM 187 NZ LYS A 14 22.649 -13.303 1.848 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.467 -14.564 -1.915 1.00 72.01 H new ATOM 0 HA LYS A 14 18.236 -14.554 0.961 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.492 -12.570 -0.976 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.722 -12.587 0.762 1.00 14.54 H new ATOM 0 HG2 LYS A 14 20.835 -14.769 0.637 1.00 61.00 H new ATOM 0 HG3 LYS A 14 20.510 -14.872 -1.082 1.00 61.00 H new ATOM 0 HD2 LYS A 14 22.807 -14.140 -0.755 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.887 -12.826 -1.461 1.00 45.10 H new ATOM 0 HE2 LYS A 14 23.298 -11.965 0.340 1.00 32.43 H new ATOM 0 HE3 LYS A 14 21.611 -11.796 0.782 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 23.137 -12.701 2.542 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 21.742 -13.623 2.244 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 23.242 -14.129 1.629 1.00 64.13 H new ATOM 201 N ASN A 15 16.580 -12.397 -0.884 1.00 73.33 N ATOM 202 CA ASN A 15 15.512 -11.404 -0.858 1.00 14.32 C ATOM 203 C ASN A 15 14.409 -11.767 -1.847 1.00 31.45 C ATOM 204 O ASN A 15 14.333 -11.208 -2.941 1.00 73.52 O ATOM 205 CB ASN A 15 16.068 -10.017 -1.183 1.00 20.35 C ATOM 206 CG ASN A 15 16.657 -9.329 0.034 1.00 54.24 C ATOM 207 OD1 ASN A 15 15.974 -8.571 0.723 1.00 4.04 O ATOM 208 ND2 ASN A 15 17.930 -9.592 0.304 1.00 75.12 N ATOM 0 H ASN A 15 16.891 -12.658 -1.820 1.00 73.33 H new ATOM 0 HA ASN A 15 15.086 -11.391 0.145 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.835 -10.107 -1.952 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.272 -9.398 -1.597 1.00 20.35 H new ATOM 0 HD21 ASN A 15 18.380 -9.159 1.110 1.00 75.12 H new ATOM 0 HD22 ASN A 15 18.458 -10.227 -0.295 1.00 75.12 H new ATOM 215 N ASP A 16 13.554 -12.706 -1.454 1.00 24.31 N ATOM 216 CA ASP A 16 12.454 -13.142 -2.305 1.00 0.44 C ATOM 217 C ASP A 16 11.188 -12.340 -2.011 1.00 51.11 C ATOM 218 O ASP A 16 10.549 -12.527 -0.975 1.00 12.13 O ATOM 219 CB ASP A 16 12.185 -14.634 -2.103 1.00 11.43 C ATOM 220 CG ASP A 16 10.880 -15.079 -2.733 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.116 -15.806 -2.065 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.622 -14.699 -3.894 1.00 42.24 O1- ATOM 0 H ASP A 16 13.602 -13.179 -0.552 1.00 24.31 H new ATOM 0 HA ASP A 16 12.740 -12.969 -3.343 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.006 -15.209 -2.531 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.163 -14.855 -1.036 1.00 11.43 H new ATOM 227 N LYS A 17 10.834 -11.447 -2.928 1.00 23.35 N ATOM 228 CA LYS A 17 9.645 -10.618 -2.769 1.00 42.15 C ATOM 229 C LYS A 17 8.663 -10.849 -3.912 1.00 51.55 C ATOM 230 O LYS A 17 8.336 -9.927 -4.660 1.00 62.31 O ATOM 231 CB LYS A 17 10.036 -9.139 -2.710 1.00 23.24 C ATOM 232 CG LYS A 17 10.726 -8.743 -1.416 1.00 75.45 C ATOM 233 CD LYS A 17 12.233 -8.909 -1.515 1.00 63.25 C ATOM 234 CE LYS A 17 12.880 -7.722 -2.214 1.00 34.24 C ATOM 235 NZ LYS A 17 13.022 -6.553 -1.303 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.353 -11.278 -3.789 1.00 23.35 H new ATOM 0 HA LYS A 17 9.159 -10.898 -1.835 1.00 42.15 H new ATOM 0 HB2 LYS A 17 10.696 -8.913 -3.548 1.00 23.24 H new ATOM 0 HB3 LYS A 17 9.141 -8.530 -2.836 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.488 -7.706 -1.178 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.345 -9.354 -0.598 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.655 -9.018 -0.516 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.464 -9.824 -2.060 1.00 63.25 H new ATOM 0 HE2 LYS A 17 13.862 -8.012 -2.589 1.00 34.24 H new ATOM 0 HE3 LYS A 17 12.280 -7.438 -3.079 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.467 -5.765 -1.816 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.083 -6.260 -0.965 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 13.616 -6.816 -0.491 1.00 14.50 H new ATOM 249 N CYS A 18 8.194 -12.085 -4.041 1.00 5.25 N ATOM 250 CA CYS A 18 7.246 -12.439 -5.093 1.00 75.04 C ATOM 251 C CYS A 18 5.880 -12.778 -4.503 1.00 70.24 C ATOM 252 O CYS A 18 5.773 -13.162 -3.337 1.00 33.01 O ATOM 253 CB CYS A 18 7.772 -13.625 -5.903 1.00 20.31 C ATOM 254 SG CYS A 18 9.161 -13.212 -7.008 1.00 55.44 S ATOM 0 H CYS A 18 8.454 -12.859 -3.430 1.00 5.25 H new ATOM 0 HA CYS A 18 7.134 -11.578 -5.752 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.089 -14.409 -5.215 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.957 -14.035 -6.499 1.00 20.31 H new ATOM 259 N CYS A 19 4.839 -12.634 -5.315 1.00 73.24 N ATOM 260 CA CYS A 19 3.480 -12.924 -4.876 1.00 63.43 C ATOM 261 C CYS A 19 3.393 -14.315 -4.256 1.00 52.23 C ATOM 262 O CYS A 19 4.252 -15.172 -4.471 1.00 22.54 O ATOM 263 CB CYS A 19 2.507 -12.817 -6.052 1.00 61.42 C ATOM 264 SG CYS A 19 1.817 -11.148 -6.296 1.00 33.31 S ATOM 0 H CYS A 19 4.911 -12.318 -6.282 1.00 73.24 H new ATOM 0 HA CYS A 19 3.206 -12.190 -4.118 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.020 -13.123 -6.964 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.687 -13.518 -5.897 1.00 61.42 H new ATOM 269 N PRO A 20 2.333 -14.547 -3.467 1.00 55.32 N ATOM 270 CA PRO A 20 2.110 -15.833 -2.801 1.00 64.03 C ATOM 271 C PRO A 20 1.743 -16.940 -3.783 1.00 53.22 C ATOM 272 O PRO A 20 1.575 -16.692 -4.977 1.00 4.23 O ATOM 273 CB PRO A 20 0.937 -15.545 -1.859 1.00 1.15 C ATOM 274 CG PRO A 20 0.218 -14.402 -2.489 1.00 72.13 C ATOM 275 CD PRO A 20 1.272 -13.572 -3.167 1.00 53.44 C ATOM 0 HA PRO A 20 3.006 -16.189 -2.294 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.287 -16.414 -1.758 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.286 -15.290 -0.858 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.522 -14.755 -3.207 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.317 -13.818 -1.741 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.891 -13.101 -4.073 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.632 -12.773 -2.519 1.00 53.44 H new ATOM 283 N ASN A 21 1.622 -18.161 -3.274 1.00 0.34 N ATOM 284 CA ASN A 21 1.276 -19.307 -4.108 1.00 31.11 C ATOM 285 C ASN A 21 2.358 -19.565 -5.153 1.00 11.01 C ATOM 286 O ASN A 21 2.088 -20.126 -6.215 1.00 61.11 O ATOM 287 CB ASN A 21 -0.069 -19.074 -4.798 1.00 21.30 C ATOM 288 CG ASN A 21 -1.076 -18.399 -3.887 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.168 -17.172 -3.845 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.840 -19.200 -3.153 1.00 70.15 N ATOM 0 H ASN A 21 1.758 -18.383 -2.288 1.00 0.34 H new ATOM 0 HA ASN A 21 1.200 -20.184 -3.465 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.083 -18.460 -5.686 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.471 -20.029 -5.136 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.537 -18.803 -2.523 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.730 -20.212 -3.220 1.00 70.15 H new ATOM 297 N TYR A 22 3.582 -19.155 -4.841 1.00 51.04 N ATOM 298 CA TYR A 22 4.705 -19.340 -5.754 1.00 1.12 C ATOM 299 C TYR A 22 5.915 -19.910 -5.019 1.00 52.41 C ATOM 300 O TYR A 22 5.860 -20.176 -3.818 1.00 62.51 O ATOM 301 CB TYR A 22 5.076 -18.012 -6.416 1.00 61.10 C ATOM 302 CG TYR A 22 4.165 -17.632 -7.562 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.881 -18.536 -8.578 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.590 -16.369 -7.628 1.00 50.10 C ATOM 305 CE1 TYR A 22 3.051 -18.193 -9.627 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.756 -16.018 -8.673 1.00 21.41 C ATOM 307 CZ TYR A 22 2.490 -16.934 -9.670 1.00 34.11 C ATOM 308 OH TYR A 22 1.661 -16.587 -10.712 1.00 55.13 O ATOM 0 H TYR A 22 3.822 -18.693 -3.964 1.00 51.04 H new ATOM 0 HA TYR A 22 4.402 -20.049 -6.524 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.051 -17.222 -5.666 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.101 -18.072 -6.782 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.317 -19.524 -8.547 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.798 -15.649 -6.850 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.842 -18.907 -10.410 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.315 -15.033 -8.709 1.00 21.41 H new ATOM 0 HH TYR A 22 1.350 -15.666 -10.590 1.00 55.13 H new ATOM 318 N LYS A 23 7.009 -20.096 -5.750 1.00 54.25 N ATOM 319 CA LYS A 23 8.235 -20.632 -5.171 1.00 45.31 C ATOM 320 C LYS A 23 9.460 -20.126 -5.926 1.00 22.33 C ATOM 321 O LYS A 23 9.719 -20.539 -7.056 1.00 40.30 O ATOM 322 CB LYS A 23 8.206 -22.162 -5.190 1.00 73.10 C ATOM 323 CG LYS A 23 9.444 -22.801 -4.587 1.00 15.21 C ATOM 324 CD LYS A 23 9.648 -22.370 -3.144 1.00 24.44 C ATOM 325 CE LYS A 23 10.798 -23.123 -2.494 1.00 3.21 C ATOM 326 NZ LYS A 23 11.221 -22.493 -1.213 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.071 -19.883 -6.746 1.00 54.25 H new ATOM 0 HA LYS A 23 8.300 -20.289 -4.138 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.327 -22.507 -4.645 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.097 -22.502 -6.220 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.354 -23.886 -4.634 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.319 -22.528 -5.176 1.00 15.21 H new ATOM 0 HD2 LYS A 23 9.847 -21.299 -3.108 1.00 24.44 H new ATOM 0 HD3 LYS A 23 8.732 -22.544 -2.579 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.498 -24.155 -2.310 1.00 3.21 H new ATOM 0 HE3 LYS A 23 11.645 -23.155 -3.180 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 12.007 -23.036 -0.802 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 11.531 -21.517 -1.392 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.421 -22.485 -0.549 1.00 45.31 H new ATOM 340 N CYS A 24 10.211 -19.230 -5.294 1.00 62.15 N ATOM 341 CA CYS A 24 11.410 -18.670 -5.905 1.00 54.24 C ATOM 342 C CYS A 24 12.401 -19.771 -6.272 1.00 11.13 C ATOM 343 O CYS A 24 12.739 -20.617 -5.443 1.00 75.22 O ATOM 344 CB CYS A 24 12.072 -17.669 -4.955 1.00 41.15 C ATOM 345 SG CYS A 24 13.124 -16.438 -5.787 1.00 25.54 S ATOM 0 H CYS A 24 10.010 -18.876 -4.359 1.00 62.15 H new ATOM 0 HA CYS A 24 11.114 -18.154 -6.818 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.296 -17.148 -4.395 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.675 -18.216 -4.231 1.00 41.15 H new ATOM 350 N SER A 25 12.863 -19.753 -7.517 1.00 32.52 N ATOM 351 CA SER A 25 13.811 -20.752 -7.995 1.00 1.12 C ATOM 352 C SER A 25 15.226 -20.183 -8.033 1.00 34.44 C ATOM 353 O SER A 25 15.533 -19.306 -8.841 1.00 4.33 O ATOM 354 CB SER A 25 13.410 -21.244 -9.387 1.00 12.42 C ATOM 355 OG SER A 25 14.371 -22.144 -9.908 1.00 23.12 O ATOM 0 H SER A 25 12.596 -19.057 -8.214 1.00 32.52 H new ATOM 0 HA SER A 25 13.794 -21.593 -7.302 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.438 -21.735 -9.336 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.303 -20.393 -10.060 1.00 12.42 H new ATOM 0 HG SER A 25 14.090 -22.444 -10.797 1.00 23.12 H new ATOM 361 N SER A 26 16.084 -20.688 -7.153 1.00 52.34 N ATOM 362 CA SER A 26 17.466 -20.228 -7.082 1.00 21.21 C ATOM 363 C SER A 26 18.254 -20.685 -8.306 1.00 34.35 C ATOM 364 O SER A 26 19.346 -20.184 -8.579 1.00 13.44 O ATOM 365 CB SER A 26 18.134 -20.748 -5.807 1.00 74.32 C ATOM 366 OG SER A 26 17.283 -20.591 -4.686 1.00 45.15 O ATOM 0 H SER A 26 15.847 -21.416 -6.479 1.00 52.34 H new ATOM 0 HA SER A 26 17.460 -19.138 -7.062 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.389 -21.801 -5.930 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.068 -20.212 -5.637 1.00 74.32 H new ATOM 0 HG SER A 26 17.732 -20.932 -3.884 1.00 45.15 H new ATOM 372 N LYS A 27 17.694 -21.640 -9.040 1.00 3.33 N ATOM 373 CA LYS A 27 18.341 -22.165 -10.236 1.00 11.51 C ATOM 374 C LYS A 27 18.444 -21.093 -11.315 1.00 70.43 C ATOM 375 O LYS A 27 19.539 -20.752 -11.763 1.00 4.43 O ATOM 376 CB LYS A 27 17.566 -23.371 -10.772 1.00 73.31 C ATOM 377 CG LYS A 27 18.016 -24.696 -10.181 1.00 63.31 C ATOM 378 CD LYS A 27 17.449 -24.906 -8.787 1.00 11.12 C ATOM 379 CE LYS A 27 18.205 -25.991 -8.035 1.00 54.41 C ATOM 380 NZ LYS A 27 18.168 -25.774 -6.562 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.792 -22.067 -8.827 1.00 3.33 H new ATOM 0 HA LYS A 27 19.349 -22.479 -9.965 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.505 -23.232 -10.564 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.676 -23.410 -11.856 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.699 -25.512 -10.831 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.105 -24.726 -10.140 1.00 63.31 H new ATOM 0 HD2 LYS A 27 17.500 -23.972 -8.228 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.396 -25.178 -8.859 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.773 -26.964 -8.270 1.00 54.41 H new ATOM 0 HE3 LYS A 27 19.241 -26.012 -8.373 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 18.694 -26.534 -6.086 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 18.603 -24.857 -6.335 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 17.181 -25.779 -6.235 1.00 44.32 H new ATOM 394 N ASP A 28 17.298 -20.563 -11.727 1.00 70.12 N ATOM 395 CA ASP A 28 17.259 -19.526 -12.751 1.00 12.34 C ATOM 396 C ASP A 28 16.948 -18.165 -12.137 1.00 30.23 C ATOM 397 O ASP A 28 16.664 -17.201 -12.848 1.00 2.20 O ATOM 398 CB ASP A 28 16.216 -19.869 -13.816 1.00 23.31 C ATOM 399 CG ASP A 28 16.845 -20.335 -15.114 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.410 -19.487 -15.837 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.771 -21.546 -15.408 1.00 74.32 O1- ATOM 0 H ASP A 28 16.383 -20.835 -11.367 1.00 70.12 H new ATOM 0 HA ASP A 28 18.242 -19.477 -13.219 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.555 -20.648 -13.436 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.597 -18.993 -14.010 1.00 23.31 H new ATOM 406 N LEU A 29 17.003 -18.094 -10.811 1.00 12.24 N ATOM 407 CA LEU A 29 16.726 -16.851 -10.100 1.00 14.53 C ATOM 408 C LEU A 29 15.397 -16.251 -10.547 1.00 31.13 C ATOM 409 O LEU A 29 15.279 -15.039 -10.725 1.00 63.14 O ATOM 410 CB LEU A 29 17.855 -15.846 -10.331 1.00 14.51 C ATOM 411 CG LEU A 29 19.232 -16.248 -9.802 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.289 -15.249 -10.246 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.208 -16.362 -8.285 1.00 71.40 C ATOM 0 H LEU A 29 17.237 -18.882 -10.207 1.00 12.24 H new ATOM 0 HA LEU A 29 16.661 -17.078 -9.036 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.939 -15.664 -11.402 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.572 -14.900 -9.869 1.00 14.51 H new ATOM 0 HG LEU A 29 19.487 -17.223 -10.216 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.262 -15.553 -9.859 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.325 -15.217 -11.335 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.039 -14.260 -9.862 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.196 -16.649 -7.926 1.00 71.40 H new ATOM 0 HD22 LEU A 29 18.930 -15.401 -7.852 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.481 -17.118 -7.988 1.00 71.40 H new ATOM 425 N TRP A 30 14.398 -17.109 -10.726 1.00 32.21 N ATOM 426 CA TRP A 30 13.075 -16.663 -11.150 1.00 53.11 C ATOM 427 C TRP A 30 11.985 -17.317 -10.309 1.00 14.33 C ATOM 428 O TRP A 30 12.150 -18.436 -9.822 1.00 3.31 O ATOM 429 CB TRP A 30 12.857 -16.986 -12.630 1.00 44.30 C ATOM 430 CG TRP A 30 12.573 -18.435 -12.886 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.330 -19.501 -12.493 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.453 -18.975 -13.596 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.750 -20.671 -12.915 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.597 -20.377 -13.594 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.343 -18.413 -14.232 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.671 -21.220 -14.203 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.427 -19.252 -14.837 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.595 -20.643 -14.818 1.00 2.33 C ATOM 0 H TRP A 30 14.479 -18.116 -10.584 1.00 32.21 H new ATOM 0 HA TRP A 30 13.019 -15.584 -11.008 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.027 -16.388 -13.006 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.743 -16.692 -13.193 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.250 -19.433 -11.932 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.118 -21.608 -12.750 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.204 -17.342 -14.250 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.798 -22.292 -14.190 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.566 -18.828 -15.333 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.860 -21.272 -15.299 1.00 2.33 H new ATOM 449 N CYS A 31 10.871 -16.612 -10.141 1.00 52.24 N ATOM 450 CA CYS A 31 9.752 -17.124 -9.358 1.00 15.54 C ATOM 451 C CYS A 31 9.061 -18.275 -10.084 1.00 65.10 C ATOM 452 O CYS A 31 8.407 -18.074 -11.108 1.00 65.15 O ATOM 453 CB CYS A 31 8.747 -16.006 -9.077 1.00 31.53 C ATOM 454 SG CYS A 31 9.502 -14.459 -8.481 1.00 20.04 S ATOM 0 H CYS A 31 10.719 -15.684 -10.537 1.00 52.24 H new ATOM 0 HA CYS A 31 10.143 -17.498 -8.412 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.188 -15.797 -9.989 1.00 31.53 H new ATOM 0 HB3 CYS A 31 8.028 -16.356 -8.336 1.00 31.53 H new ATOM 459 N LYS A 32 9.211 -19.480 -9.547 1.00 72.54 N ATOM 460 CA LYS A 32 8.600 -20.664 -10.142 1.00 32.34 C ATOM 461 C LYS A 32 7.204 -20.899 -9.574 1.00 33.23 C ATOM 462 O LYS A 32 6.765 -20.192 -8.667 1.00 31.12 O ATOM 463 CB LYS A 32 9.476 -21.894 -9.895 1.00 55.02 C ATOM 464 CG LYS A 32 10.446 -22.186 -11.026 1.00 75.53 C ATOM 465 CD LYS A 32 11.198 -23.487 -10.795 1.00 62.23 C ATOM 466 CE LYS A 32 10.456 -24.673 -11.391 1.00 11.23 C ATOM 467 NZ LYS A 32 10.690 -24.794 -12.857 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.750 -19.664 -8.701 1.00 72.54 H new ATOM 0 HA LYS A 32 8.513 -20.497 -11.216 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.039 -21.750 -8.973 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.835 -22.762 -9.744 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.901 -22.242 -11.968 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.157 -21.365 -11.118 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.191 -23.418 -11.238 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.337 -23.643 -9.725 1.00 62.23 H new ATOM 0 HE2 LYS A 32 10.777 -25.589 -10.895 1.00 11.23 H new ATOM 0 HE3 LYS A 32 9.388 -24.566 -11.201 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.311 -25.701 -13.195 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 10.212 -24.013 -13.350 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.711 -24.752 -13.050 1.00 60.44 H new ATOM 481 N TYR A 33 6.512 -21.897 -10.113 1.00 42.53 N ATOM 482 CA TYR A 33 5.166 -22.225 -9.659 1.00 13.01 C ATOM 483 C TYR A 33 5.208 -23.118 -8.423 1.00 25.31 C ATOM 484 O TYR A 33 5.962 -24.089 -8.369 1.00 63.32 O ATOM 485 CB TYR A 33 4.384 -22.919 -10.776 1.00 71.53 C ATOM 486 CG TYR A 33 4.151 -22.043 -11.987 1.00 65.34 C ATOM 487 CD1 TYR A 33 4.842 -22.264 -13.171 1.00 51.22 C ATOM 488 CD2 TYR A 33 3.237 -20.997 -11.946 1.00 3.42 C ATOM 489 CE1 TYR A 33 4.632 -21.465 -14.280 1.00 54.04 C ATOM 490 CE2 TYR A 33 3.020 -20.195 -13.049 1.00 30.42 C ATOM 491 CZ TYR A 33 3.721 -20.433 -14.213 1.00 65.33 C ATOM 492 OH TYR A 33 3.507 -19.637 -15.315 1.00 74.12 O ATOM 0 H TYR A 33 6.861 -22.492 -10.864 1.00 42.53 H new ATOM 0 HA TYR A 33 4.663 -21.295 -9.395 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.924 -23.814 -11.084 1.00 71.53 H new ATOM 0 HB3 TYR A 33 3.421 -23.247 -10.384 1.00 71.53 H new ATOM 0 HD1 TYR A 33 5.555 -23.073 -13.227 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.687 -20.808 -11.036 1.00 3.42 H new ATOM 0 HE1 TYR A 33 5.179 -21.649 -15.193 1.00 54.04 H new ATOM 0 HE2 TYR A 33 2.306 -19.386 -13.001 1.00 30.42 H new ATOM 0 HH TYR A 33 3.942 -18.769 -15.181 1.00 74.12 H new ATOM 502 N LYS A 34 4.393 -22.781 -7.430 1.00 22.44 N ATOM 503 CA LYS A 34 4.335 -23.550 -6.192 1.00 71.11 C ATOM 504 C LYS A 34 3.698 -24.916 -6.431 1.00 61.33 C ATOM 505 O LYS A 34 3.962 -25.870 -5.700 1.00 34.10 O ATOM 506 CB LYS A 34 3.543 -22.786 -5.129 1.00 63.35 C ATOM 507 CG LYS A 34 4.055 -23.003 -3.716 1.00 74.42 C ATOM 508 CD LYS A 34 3.310 -24.129 -3.019 1.00 23.11 C ATOM 509 CE LYS A 34 2.057 -23.620 -2.323 1.00 40.44 C ATOM 510 NZ LYS A 34 2.383 -22.804 -1.121 1.00 14.12 N1+ ATOM 0 H LYS A 34 3.763 -21.980 -7.458 1.00 22.44 H new ATOM 0 HA LYS A 34 5.355 -23.700 -5.838 1.00 71.11 H new ATOM 0 HB2 LYS A 34 3.576 -21.721 -5.359 1.00 63.35 H new ATOM 0 HB3 LYS A 34 2.498 -23.090 -5.178 1.00 63.35 H new ATOM 0 HG2 LYS A 34 5.120 -23.234 -3.745 1.00 74.42 H new ATOM 0 HG3 LYS A 34 3.944 -22.083 -3.143 1.00 74.42 H new ATOM 0 HD2 LYS A 34 3.038 -24.893 -3.748 1.00 23.11 H new ATOM 0 HD3 LYS A 34 3.966 -24.604 -2.289 1.00 23.11 H new ATOM 0 HE2 LYS A 34 1.472 -23.021 -3.021 1.00 40.44 H new ATOM 0 HE3 LYS A 34 1.435 -24.466 -2.030 1.00 40.44 H new ATOM 0 HZ1 LYS A 34 1.543 -22.732 -0.512 1.00 14.12 H new ATOM 0 HZ2 LYS A 34 3.156 -23.257 -0.593 1.00 14.12 H new ATOM 0 HZ3 LYS A 34 2.678 -21.852 -1.417 1.00 14.12 H new ATOM 524 N ILE A 35 2.861 -25.001 -7.460 1.00 74.33 N ATOM 525 CA ILE A 35 2.190 -26.251 -7.795 1.00 41.21 C ATOM 526 C ILE A 35 3.040 -27.095 -8.738 1.00 13.22 C ATOM 527 O ILE A 35 3.752 -26.565 -9.591 1.00 64.34 O ATOM 528 CB ILE A 35 0.819 -25.996 -8.448 1.00 4.04 C ATOM 529 CG1 ILE A 35 0.011 -24.999 -7.615 1.00 51.21 C ATOM 530 CG2 ILE A 35 0.056 -27.303 -8.605 1.00 50.14 C ATOM 531 CD1 ILE A 35 -1.322 -24.638 -8.232 1.00 21.34 C ATOM 0 H ILE A 35 2.632 -24.220 -8.075 1.00 74.33 H new ATOM 0 HA ILE A 35 2.043 -26.791 -6.860 1.00 41.21 H new ATOM 0 HB ILE A 35 0.978 -25.569 -9.438 1.00 4.04 H new ATOM 0 HG12 ILE A 35 -0.158 -25.419 -6.624 1.00 51.21 H new ATOM 0 HG13 ILE A 35 0.598 -24.090 -7.480 1.00 51.21 H new ATOM 0 HG21 ILE A 35 -0.911 -27.106 -9.068 1.00 50.14 H new ATOM 0 HG22 ILE A 35 0.628 -27.985 -9.235 1.00 50.14 H new ATOM 0 HG23 ILE A 35 -0.096 -27.755 -7.625 1.00 50.14 H new ATOM 0 HD11 ILE A 35 -1.841 -23.928 -7.588 1.00 21.34 H new ATOM 0 HD12 ILE A 35 -1.160 -24.188 -9.212 1.00 21.34 H new ATOM 0 HD13 ILE A 35 -1.928 -25.538 -8.342 1.00 21.34 H new ATOM 543 N TRP A 36 2.960 -28.412 -8.579 1.00 0.52 N ATOM 544 CA TRP A 36 3.722 -29.331 -9.418 1.00 12.24 C ATOM 545 C TRP A 36 2.794 -30.152 -10.306 1.00 54.20 C ATOM 546 O TRP A 36 3.207 -31.152 -10.896 1.00 54.23 O ATOM 547 CB TRP A 36 4.574 -30.259 -8.551 1.00 60.11 C ATOM 548 CG TRP A 36 5.872 -29.647 -8.124 1.00 60.44 C ATOM 549 CD1 TRP A 36 6.041 -28.488 -7.420 1.00 14.53 C ATOM 550 CD2 TRP A 36 7.185 -30.161 -8.374 1.00 42.44 C ATOM 551 NE1 TRP A 36 7.379 -28.251 -7.219 1.00 13.11 N ATOM 552 CE2 TRP A 36 8.102 -29.263 -7.792 1.00 53.23 C ATOM 553 CE3 TRP A 36 7.676 -31.294 -9.029 1.00 73.23 C ATOM 554 CZ2 TRP A 36 9.478 -29.464 -7.850 1.00 12.44 C ATOM 555 CZ3 TRP A 36 9.043 -31.491 -9.086 1.00 34.21 C ATOM 556 CH2 TRP A 36 9.931 -30.580 -8.498 1.00 14.31 C ATOM 0 H TRP A 36 2.376 -28.867 -7.878 1.00 0.52 H new ATOM 0 HA TRP A 36 4.378 -28.741 -10.058 1.00 12.24 H new ATOM 0 HB2 TRP A 36 4.005 -30.541 -7.665 1.00 60.11 H new ATOM 0 HB3 TRP A 36 4.778 -31.176 -9.104 1.00 60.11 H new ATOM 0 HD1 TRP A 36 5.240 -27.852 -7.073 1.00 14.53 H new ATOM 0 HE1 TRP A 36 7.771 -27.450 -6.723 1.00 13.11 H new ATOM 0 HE3 TRP A 36 6.999 -32.003 -9.483 1.00 73.23 H new ATOM 0 HZ2 TRP A 36 10.164 -28.763 -7.399 1.00 12.44 H new ATOM 0 HZ3 TRP A 36 9.433 -32.362 -9.592 1.00 34.21 H new ATOM 0 HH2 TRP A 36 10.994 -30.763 -8.558 1.00 14.31 H new TER 567 TRP A 36