USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 272 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+ 141:sc= 0.0565 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 130:sc= -2.95! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.228 X(o=-0.23,f=-0.02) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.417 X(o=-0.42,f=-0.42) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -153:sc= -0.116 (180deg=-0.585) USER MOD Single : A 25 SER OG : rot 180:sc= 0 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+ 150:sc= -0.432 (180deg=-1.46!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.462 0.709 -0.790 1.00 73.34 N ATOM 2 CA SER A 1 2.056 -0.351 -1.597 1.00 52.21 C ATOM 3 C SER A 1 3.574 -0.361 -1.448 1.00 54.41 C ATOM 4 O SER A 1 4.187 0.667 -1.165 1.00 60.45 O ATOM 5 CB SER A 1 1.678 -0.174 -3.068 1.00 5.11 C ATOM 6 OG SER A 1 0.364 -0.644 -3.318 1.00 61.53 O ATOM 0 H1 SER A 1 0.677 1.145 -1.314 1.00 73.34 H new ATOM 0 H2 SER A 1 1.104 0.308 0.100 1.00 73.34 H new ATOM 0 H3 SER A 1 2.181 1.430 -0.580 1.00 73.34 H new ATOM 0 HA SER A 1 1.667 -1.305 -1.242 1.00 52.21 H new ATOM 0 HB2 SER A 1 1.749 0.879 -3.341 1.00 5.11 H new ATOM 0 HB3 SER A 1 2.386 -0.714 -3.696 1.00 5.11 H new ATOM 0 HG SER A 1 0.146 -0.518 -4.265 1.00 61.53 H new ATOM 12 N GLU A 2 4.173 -1.531 -1.641 1.00 5.44 N ATOM 13 CA GLU A 2 5.621 -1.677 -1.529 1.00 60.51 C ATOM 14 C GLU A 2 6.224 -2.162 -2.843 1.00 23.13 C ATOM 15 O GLU A 2 5.508 -2.621 -3.734 1.00 74.25 O ATOM 16 CB GLU A 2 5.970 -2.652 -0.403 1.00 44.31 C ATOM 17 CG GLU A 2 5.588 -2.150 0.980 1.00 5.01 C ATOM 18 CD GLU A 2 6.399 -0.942 1.406 1.00 73.52 C ATOM 19 OE1 GLU A 2 7.341 -1.112 2.207 1.00 62.05 O ATOM 20 OE2 GLU A 2 6.091 0.174 0.938 1.00 23.02 O1- ATOM 0 H GLU A 2 3.679 -2.392 -1.876 1.00 5.44 H new ATOM 0 HA GLU A 2 6.042 -0.699 -1.298 1.00 60.51 H new ATOM 0 HB2 GLU A 2 5.467 -3.601 -0.587 1.00 44.31 H new ATOM 0 HB3 GLU A 2 7.042 -2.850 -0.425 1.00 44.31 H new ATOM 0 HG2 GLU A 2 4.529 -1.894 0.990 1.00 5.01 H new ATOM 0 HG3 GLU A 2 5.729 -2.952 1.705 1.00 5.01 H new ATOM 27 N ASP A 3 7.543 -2.055 -2.957 1.00 4.40 N ATOM 28 CA ASP A 3 8.243 -2.483 -4.162 1.00 2.32 C ATOM 29 C ASP A 3 9.436 -3.366 -3.812 1.00 3.43 C ATOM 30 O ASP A 3 10.568 -2.890 -3.714 1.00 43.34 O ATOM 31 CB ASP A 3 8.709 -1.268 -4.966 1.00 55.11 C ATOM 32 CG ASP A 3 7.552 -0.456 -5.511 1.00 53.10 C ATOM 33 OD1 ASP A 3 7.130 0.505 -4.833 1.00 43.33 O ATOM 34 OD2 ASP A 3 7.066 -0.781 -6.615 1.00 15.40 O1- ATOM 0 H ASP A 3 8.149 -1.676 -2.230 1.00 4.40 H new ATOM 0 HA ASP A 3 7.549 -3.065 -4.769 1.00 2.32 H new ATOM 0 HB2 ASP A 3 9.328 -0.633 -4.333 1.00 55.11 H new ATOM 0 HB3 ASP A 3 9.336 -1.602 -5.793 1.00 55.11 H new ATOM 39 N CYS A 4 9.178 -4.656 -3.624 1.00 15.03 N ATOM 40 CA CYS A 4 10.230 -5.606 -3.283 1.00 24.40 C ATOM 41 C CYS A 4 11.087 -5.928 -4.503 1.00 61.04 C ATOM 42 O CYS A 4 10.680 -5.696 -5.642 1.00 31.30 O ATOM 43 CB CYS A 4 9.621 -6.892 -2.720 1.00 23.53 C ATOM 44 SG CYS A 4 8.483 -7.739 -3.862 1.00 51.24 S ATOM 0 H CYS A 4 8.248 -5.068 -3.702 1.00 15.03 H new ATOM 0 HA CYS A 4 10.866 -5.150 -2.524 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.427 -7.576 -2.453 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.086 -6.655 -1.800 1.00 23.53 H new ATOM 49 N LEU A 5 12.278 -6.464 -4.257 1.00 5.44 N ATOM 50 CA LEU A 5 13.194 -6.820 -5.335 1.00 45.40 C ATOM 51 C LEU A 5 12.912 -8.228 -5.848 1.00 74.35 C ATOM 52 O LEU A 5 12.241 -9.018 -5.185 1.00 34.53 O ATOM 53 CB LEU A 5 14.643 -6.720 -4.853 1.00 64.42 C ATOM 54 CG LEU A 5 15.192 -5.305 -4.663 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.463 -5.333 -3.831 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.449 -4.649 -6.013 1.00 34.22 C ATOM 0 H LEU A 5 12.632 -6.661 -3.321 1.00 5.44 H new ATOM 0 HA LEU A 5 13.041 -6.118 -6.155 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.727 -7.251 -3.905 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.279 -7.242 -5.568 1.00 64.42 H new ATOM 0 HG LEU A 5 14.447 -4.714 -4.129 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.839 -4.317 -3.707 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.248 -5.763 -2.853 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.215 -5.939 -4.336 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.839 -3.643 -5.860 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.175 -5.239 -6.572 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.516 -4.595 -6.575 1.00 34.22 H new ATOM 68 N GLY A 6 13.433 -8.537 -7.032 1.00 43.11 N ATOM 69 CA GLY A 6 13.229 -9.852 -7.612 1.00 71.22 C ATOM 70 C GLY A 6 14.438 -10.750 -7.452 1.00 54.34 C ATOM 71 O GLY A 6 15.348 -10.447 -6.680 1.00 31.32 O ATOM 0 H GLY A 6 13.992 -7.900 -7.600 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.366 -10.323 -7.142 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.997 -9.746 -8.672 1.00 71.22 H new ATOM 75 N ALA A 7 14.449 -11.861 -8.181 1.00 64.43 N ATOM 76 CA ALA A 7 15.556 -12.808 -8.117 1.00 33.11 C ATOM 77 C ALA A 7 16.786 -12.263 -8.835 1.00 0.15 C ATOM 78 O ALA A 7 16.674 -11.616 -9.875 1.00 31.34 O ATOM 79 CB ALA A 7 15.143 -14.145 -8.713 1.00 5.04 C ATOM 0 H ALA A 7 13.703 -12.128 -8.823 1.00 64.43 H new ATOM 0 HA ALA A 7 15.815 -12.956 -7.069 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.979 -14.842 -8.658 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.298 -14.547 -8.154 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.855 -14.005 -9.755 1.00 5.04 H new ATOM 85 N PHE A 8 17.961 -12.529 -8.272 1.00 61.13 N ATOM 86 CA PHE A 8 19.212 -12.065 -8.859 1.00 53.23 C ATOM 87 C PHE A 8 19.247 -10.541 -8.929 1.00 53.41 C ATOM 88 O PHE A 8 19.953 -9.963 -9.754 1.00 72.43 O ATOM 89 CB PHE A 8 19.394 -12.655 -10.259 1.00 12.21 C ATOM 90 CG PHE A 8 19.120 -14.131 -10.328 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.310 -14.653 -11.322 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.674 -14.995 -9.397 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.057 -16.010 -11.388 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.425 -16.352 -9.459 1.00 52.11 C ATOM 95 CZ PHE A 8 18.614 -16.861 -10.455 1.00 0.23 C ATOM 0 H PHE A 8 18.072 -13.063 -7.410 1.00 61.13 H new ATOM 0 HA PHE A 8 20.030 -12.402 -8.222 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.730 -12.138 -10.952 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.414 -12.467 -10.594 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.871 -13.992 -12.054 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.307 -14.603 -8.615 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.424 -16.404 -12.169 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.864 -17.015 -8.729 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.416 -17.922 -10.503 1.00 0.23 H new ATOM 105 N SER A 9 18.478 -9.896 -8.056 1.00 22.20 N ATOM 106 CA SER A 9 18.417 -8.440 -8.021 1.00 51.31 C ATOM 107 C SER A 9 19.443 -7.877 -7.042 1.00 74.03 C ATOM 108 O SER A 9 19.827 -8.540 -6.079 1.00 32.23 O ATOM 109 CB SER A 9 17.013 -7.977 -7.628 1.00 64.22 C ATOM 110 OG SER A 9 16.860 -6.583 -7.833 1.00 3.42 O ATOM 0 H SER A 9 17.889 -10.360 -7.364 1.00 22.20 H new ATOM 0 HA SER A 9 18.649 -8.067 -9.018 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.271 -8.518 -8.215 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.827 -8.216 -6.581 1.00 64.22 H new ATOM 0 HG SER A 9 16.041 -6.416 -8.345 1.00 3.42 H new ATOM 116 N ARG A 10 19.882 -6.649 -7.297 1.00 21.50 N ATOM 117 CA ARG A 10 20.864 -5.995 -6.440 1.00 1.45 C ATOM 118 C ARG A 10 20.339 -5.863 -5.014 1.00 4.24 C ATOM 119 O ARG A 10 19.200 -5.448 -4.796 1.00 51.14 O ATOM 120 CB ARG A 10 21.218 -4.615 -6.994 1.00 63.24 C ATOM 121 CG ARG A 10 20.111 -3.587 -6.823 1.00 34.44 C ATOM 122 CD ARG A 10 20.253 -2.444 -7.817 1.00 13.15 C ATOM 123 NE ARG A 10 21.536 -1.759 -7.683 1.00 71.02 N ATOM 124 CZ ARG A 10 22.008 -0.903 -8.582 1.00 12.44 C ATOM 125 NH1 ARG A 10 21.309 -0.630 -9.674 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 23.185 -0.319 -8.390 1.00 4.11 N ATOM 0 H ARG A 10 19.573 -6.087 -8.090 1.00 21.50 H new ATOM 0 HA ARG A 10 21.762 -6.613 -6.423 1.00 1.45 H new ATOM 0 HB2 ARG A 10 22.118 -4.253 -6.497 1.00 63.24 H new ATOM 0 HB3 ARG A 10 21.455 -4.708 -8.054 1.00 63.24 H new ATOM 0 HG2 ARG A 10 19.142 -4.068 -6.957 1.00 34.44 H new ATOM 0 HG3 ARG A 10 20.133 -3.192 -5.807 1.00 34.44 H new ATOM 0 HD2 ARG A 10 20.153 -2.831 -8.831 1.00 13.15 H new ATOM 0 HD3 ARG A 10 19.443 -1.730 -7.667 1.00 13.15 H new ATOM 0 HE ARG A 10 22.100 -1.948 -6.854 1.00 71.02 H new ATOM 0 HH11 ARG A 10 20.405 -1.078 -9.826 1.00 64.32 H new ATOM 0 HH12 ARG A 10 21.675 0.028 -10.362 1.00 64.32 H new ATOM 0 HH21 ARG A 10 23.727 -0.528 -7.552 1.00 4.11 H new ATOM 0 HH22 ARG A 10 23.547 0.338 -9.081 1.00 4.11 H new ATOM 140 N CYS A 11 21.175 -6.219 -4.045 1.00 2.53 N ATOM 141 CA CYS A 11 20.796 -6.141 -2.639 1.00 12.20 C ATOM 142 C CYS A 11 21.986 -6.456 -1.737 1.00 32.42 C ATOM 143 O CYS A 11 22.906 -7.170 -2.132 1.00 2.01 O ATOM 144 CB CYS A 11 19.648 -7.109 -2.344 1.00 35.01 C ATOM 145 SG CYS A 11 20.143 -8.862 -2.314 1.00 42.22 S ATOM 0 H CYS A 11 22.121 -6.565 -4.208 1.00 2.53 H new ATOM 0 HA CYS A 11 20.466 -5.123 -2.433 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.207 -6.850 -1.381 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.871 -6.975 -3.097 1.00 35.01 H new ATOM 150 N SER A 12 21.958 -5.917 -0.522 1.00 44.13 N ATOM 151 CA SER A 12 23.035 -6.137 0.436 1.00 23.44 C ATOM 152 C SER A 12 22.592 -7.089 1.543 1.00 50.32 C ATOM 153 O SER A 12 21.401 -7.290 1.785 1.00 64.41 O ATOM 154 CB SER A 12 23.486 -4.807 1.043 1.00 4.52 C ATOM 155 OG SER A 12 24.486 -4.196 0.246 1.00 71.50 O ATOM 0 H SER A 12 21.202 -5.325 -0.178 1.00 44.13 H new ATOM 0 HA SER A 12 23.873 -6.589 -0.095 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.631 -4.137 1.136 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.870 -4.975 2.049 1.00 4.52 H new ATOM 0 HG SER A 12 24.756 -3.347 0.654 1.00 71.50 H new ATOM 161 N PRO A 13 23.573 -7.691 2.232 1.00 32.44 N ATOM 162 CA PRO A 13 23.310 -8.632 3.326 1.00 4.52 C ATOM 163 C PRO A 13 22.733 -7.943 4.557 1.00 24.03 C ATOM 164 O PRO A 13 21.939 -8.528 5.294 1.00 34.20 O ATOM 165 CB PRO A 13 24.692 -9.211 3.635 1.00 1.50 C ATOM 166 CG PRO A 13 25.651 -8.163 3.187 1.00 21.34 C ATOM 167 CD PRO A 13 25.014 -7.498 1.998 1.00 13.32 C ATOM 0 HA PRO A 13 22.570 -9.383 3.049 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.804 -9.422 4.699 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.855 -10.150 3.105 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.840 -7.442 3.982 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.612 -8.602 2.920 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.274 -6.441 1.941 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.334 -7.956 1.062 1.00 13.32 H new ATOM 175 N LYS A 14 23.137 -6.696 4.775 1.00 41.42 N ATOM 176 CA LYS A 14 22.659 -5.926 5.917 1.00 5.21 C ATOM 177 C LYS A 14 21.345 -5.224 5.590 1.00 64.44 C ATOM 178 O LYS A 14 20.458 -5.120 6.436 1.00 61.31 O ATOM 179 CB LYS A 14 23.708 -4.894 6.338 1.00 12.11 C ATOM 180 CG LYS A 14 23.995 -3.849 5.273 1.00 71.10 C ATOM 181 CD LYS A 14 25.084 -2.886 5.716 1.00 64.24 C ATOM 182 CE LYS A 14 26.465 -3.510 5.588 1.00 1.43 C ATOM 183 NZ LYS A 14 27.547 -2.520 5.850 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.794 -6.197 4.176 1.00 41.42 H new ATOM 0 HA LYS A 14 22.486 -6.618 6.741 1.00 5.21 H new ATOM 0 HB2 LYS A 14 23.369 -4.393 7.245 1.00 12.11 H new ATOM 0 HB3 LYS A 14 24.635 -5.411 6.587 1.00 12.11 H new ATOM 0 HG2 LYS A 14 24.298 -4.343 4.350 1.00 71.10 H new ATOM 0 HG3 LYS A 14 23.084 -3.293 5.053 1.00 71.10 H new ATOM 0 HD2 LYS A 14 25.036 -1.979 5.114 1.00 64.24 H new ATOM 0 HD3 LYS A 14 24.911 -2.591 6.751 1.00 64.24 H new ATOM 0 HE2 LYS A 14 26.555 -4.340 6.289 1.00 1.43 H new ATOM 0 HE3 LYS A 14 26.585 -3.923 4.587 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 28.473 -2.984 5.753 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 27.477 -1.740 5.166 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 27.447 -2.144 6.815 1.00 63.32 H new ATOM 197 N ASN A 15 21.227 -4.746 4.355 1.00 2.35 N ATOM 198 CA ASN A 15 20.020 -4.055 3.915 1.00 32.43 C ATOM 199 C ASN A 15 19.251 -4.896 2.902 1.00 2.33 C ATOM 200 O ASN A 15 18.691 -4.370 1.940 1.00 70.43 O ATOM 201 CB ASN A 15 20.377 -2.699 3.303 1.00 44.44 C ATOM 202 CG ASN A 15 20.643 -1.641 4.356 1.00 61.40 C ATOM 203 OD1 ASN A 15 21.700 -1.010 4.365 1.00 20.01 O ATOM 204 ND2 ASN A 15 19.681 -1.443 5.251 1.00 61.41 N ATOM 0 H ASN A 15 21.952 -4.824 3.642 1.00 2.35 H new ATOM 0 HA ASN A 15 19.384 -3.896 4.786 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.259 -2.809 2.672 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.563 -2.369 2.658 1.00 44.44 H new ATOM 0 HD21 ASN A 15 19.802 -0.744 5.984 1.00 61.41 H new ATOM 0 HD22 ASN A 15 18.821 -1.990 5.205 1.00 61.41 H new ATOM 211 N ASP A 16 19.226 -6.207 3.125 1.00 23.54 N ATOM 212 CA ASP A 16 18.524 -7.121 2.233 1.00 0.22 C ATOM 213 C ASP A 16 17.049 -6.749 2.123 1.00 55.13 C ATOM 214 O ASP A 16 16.269 -6.977 3.048 1.00 12.30 O ATOM 215 CB ASP A 16 18.663 -8.560 2.730 1.00 1.04 C ATOM 216 CG ASP A 16 17.566 -9.464 2.205 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.092 -10.329 2.970 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.181 -9.306 1.027 1.00 74.24 O1- ATOM 0 H ASP A 16 19.684 -6.659 3.916 1.00 23.54 H new ATOM 0 HA ASP A 16 18.975 -7.041 1.244 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.632 -8.955 2.424 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.645 -8.568 3.820 1.00 1.04 H new ATOM 223 N LYS A 17 16.672 -6.173 0.986 1.00 65.31 N ATOM 224 CA LYS A 17 15.290 -5.768 0.754 1.00 64.42 C ATOM 225 C LYS A 17 14.712 -6.480 -0.465 1.00 34.21 C ATOM 226 O LYS A 17 14.462 -5.859 -1.498 1.00 64.44 O ATOM 227 CB LYS A 17 15.208 -4.252 0.560 1.00 0.12 C ATOM 228 CG LYS A 17 13.860 -3.664 0.937 1.00 64.12 C ATOM 229 CD LYS A 17 13.057 -3.274 -0.292 1.00 20.23 C ATOM 230 CE LYS A 17 11.891 -2.367 0.067 1.00 73.15 C ATOM 231 NZ LYS A 17 12.269 -0.927 0.012 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.305 -5.976 0.210 1.00 65.31 H new ATOM 0 HA LYS A 17 14.703 -6.049 1.628 1.00 64.42 H new ATOM 0 HB2 LYS A 17 15.984 -3.775 1.159 1.00 0.12 H new ATOM 0 HB3 LYS A 17 15.420 -4.015 -0.483 1.00 0.12 H new ATOM 0 HG2 LYS A 17 13.297 -4.389 1.525 1.00 64.12 H new ATOM 0 HG3 LYS A 17 14.008 -2.788 1.569 1.00 64.12 H new ATOM 0 HD2 LYS A 17 13.706 -2.768 -1.006 1.00 20.23 H new ATOM 0 HD3 LYS A 17 12.682 -4.172 -0.783 1.00 20.23 H new ATOM 0 HE2 LYS A 17 11.064 -2.551 -0.618 1.00 73.15 H new ATOM 0 HE3 LYS A 17 11.536 -2.611 1.068 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 11.446 -0.342 0.263 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 13.041 -0.745 0.684 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 12.583 -0.687 -0.950 1.00 54.54 H new ATOM 245 N CYS A 18 14.502 -7.786 -0.338 1.00 52.13 N ATOM 246 CA CYS A 18 13.953 -8.582 -1.428 1.00 72.21 C ATOM 247 C CYS A 18 12.641 -9.241 -1.013 1.00 34.33 C ATOM 248 O CYS A 18 12.369 -9.412 0.176 1.00 62.51 O ATOM 249 CB CYS A 18 14.957 -9.651 -1.863 1.00 73.01 C ATOM 250 SG CYS A 18 16.551 -8.982 -2.440 1.00 71.41 S ATOM 0 H CYS A 18 14.704 -8.315 0.510 1.00 52.13 H new ATOM 0 HA CYS A 18 13.755 -7.915 -2.267 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.139 -10.325 -1.026 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.515 -10.247 -2.661 1.00 73.01 H new ATOM 255 N CYS A 19 11.831 -9.609 -2.000 1.00 63.21 N ATOM 256 CA CYS A 19 10.548 -10.249 -1.739 1.00 44.14 C ATOM 257 C CYS A 19 10.700 -11.381 -0.727 1.00 14.12 C ATOM 258 O CYS A 19 11.802 -11.861 -0.456 1.00 31.31 O ATOM 259 CB CYS A 19 9.951 -10.791 -3.039 1.00 3.51 C ATOM 260 SG CYS A 19 8.683 -9.712 -3.781 1.00 44.04 S ATOM 0 H CYS A 19 12.041 -9.475 -2.989 1.00 63.21 H new ATOM 0 HA CYS A 19 9.875 -9.500 -1.322 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.754 -10.940 -3.761 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.512 -11.769 -2.845 1.00 3.51 H new ATOM 265 N PRO A 20 9.569 -11.820 -0.155 1.00 65.15 N ATOM 266 CA PRO A 20 9.550 -12.900 0.836 1.00 40.34 C ATOM 267 C PRO A 20 9.880 -14.256 0.221 1.00 73.01 C ATOM 268 O PRO A 20 9.817 -14.428 -0.996 1.00 33.22 O ATOM 269 CB PRO A 20 8.108 -12.883 1.352 1.00 54.43 C ATOM 270 CG PRO A 20 7.316 -12.290 0.239 1.00 61.04 C ATOM 271 CD PRO A 20 8.221 -11.293 -0.431 1.00 23.22 C ATOM 0 HA PRO A 20 10.298 -12.752 1.615 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.762 -13.888 1.593 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.020 -12.289 2.261 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.995 -13.059 -0.464 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.415 -11.807 0.616 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.026 -11.228 -1.501 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.089 -10.291 -0.022 1.00 23.22 H new ATOM 279 N ASN A 21 10.230 -15.217 1.070 1.00 13.42 N ATOM 280 CA ASN A 21 10.569 -16.558 0.609 1.00 73.53 C ATOM 281 C ASN A 21 11.862 -16.543 -0.203 1.00 64.44 C ATOM 282 O ASN A 21 12.128 -17.460 -0.980 1.00 42.22 O ATOM 283 CB ASN A 21 9.430 -17.133 -0.234 1.00 30.11 C ATOM 284 CG ASN A 21 8.064 -16.761 0.308 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.776 -16.965 1.487 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.215 -16.213 -0.553 1.00 51.34 N ATOM 0 H ASN A 21 10.286 -15.092 2.081 1.00 13.42 H new ATOM 0 HA ASN A 21 10.718 -17.190 1.484 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.522 -16.772 -1.258 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.520 -18.219 -0.269 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.281 -15.942 -0.246 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.497 -16.062 -1.522 1.00 51.34 H new ATOM 293 N TYR A 22 12.659 -15.497 -0.016 1.00 12.41 N ATOM 294 CA TYR A 22 13.922 -15.362 -0.732 1.00 11.44 C ATOM 295 C TYR A 22 15.090 -15.245 0.242 1.00 73.44 C ATOM 296 O TYR A 22 14.915 -15.347 1.456 1.00 50.23 O ATOM 297 CB TYR A 22 13.884 -14.139 -1.650 1.00 14.02 C ATOM 298 CG TYR A 22 13.081 -14.354 -2.912 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.798 -13.834 -3.039 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.603 -15.076 -3.977 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.059 -14.027 -4.190 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.872 -15.274 -5.133 1.00 52.44 C ATOM 303 CZ TYR A 22 11.601 -14.748 -5.235 1.00 22.05 C ATOM 304 OH TYR A 22 10.869 -14.944 -6.383 1.00 65.51 O ATOM 0 H TYR A 22 12.453 -14.731 0.625 1.00 12.41 H new ATOM 0 HA TYR A 22 14.065 -16.257 -1.337 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.464 -13.296 -1.101 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.904 -13.866 -1.921 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.371 -13.269 -2.223 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.598 -15.490 -3.901 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.063 -13.616 -4.272 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.294 -15.838 -5.952 1.00 52.44 H new ATOM 0 HH TYR A 22 11.395 -15.470 -7.021 1.00 65.51 H new ATOM 314 N LYS A 23 16.284 -15.029 -0.300 1.00 21.22 N ATOM 315 CA LYS A 23 17.483 -14.896 0.518 1.00 43.42 C ATOM 316 C LYS A 23 18.520 -14.016 -0.173 1.00 72.43 C ATOM 317 O LYS A 23 18.678 -14.069 -1.394 1.00 20.52 O ATOM 318 CB LYS A 23 18.082 -16.274 0.811 1.00 11.31 C ATOM 319 CG LYS A 23 18.983 -16.298 2.034 1.00 33.23 C ATOM 320 CD LYS A 23 20.440 -16.090 1.657 1.00 41.41 C ATOM 321 CE LYS A 23 21.151 -17.413 1.420 1.00 31.43 C ATOM 322 NZ LYS A 23 21.224 -18.233 2.661 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.447 -14.942 -1.303 1.00 21.22 H new ATOM 0 HA LYS A 23 17.199 -14.422 1.458 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.273 -16.990 0.952 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.653 -16.605 -0.057 1.00 11.31 H new ATOM 0 HG2 LYS A 23 18.672 -15.520 2.731 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.872 -17.252 2.550 1.00 33.23 H new ATOM 0 HD2 LYS A 23 20.500 -15.478 0.757 1.00 41.41 H new ATOM 0 HD3 LYS A 23 20.947 -15.541 2.450 1.00 41.41 H new ATOM 0 HE2 LYS A 23 20.628 -17.973 0.645 1.00 31.43 H new ATOM 0 HE3 LYS A 23 22.159 -17.223 1.050 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 22.053 -18.860 2.615 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 21.309 -17.606 3.487 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 20.361 -18.807 2.749 1.00 23.23 H new ATOM 336 N CYS A 24 19.225 -13.210 0.612 1.00 63.23 N ATOM 337 CA CYS A 24 20.246 -12.320 0.076 1.00 2.45 C ATOM 338 C CYS A 24 21.640 -12.770 0.504 1.00 24.42 C ATOM 339 O CYS A 24 22.083 -12.481 1.616 1.00 51.04 O ATOM 340 CB CYS A 24 19.998 -10.884 0.542 1.00 55.41 C ATOM 341 SG CYS A 24 20.823 -9.618 -0.476 1.00 21.31 S ATOM 0 H CYS A 24 19.107 -13.155 1.624 1.00 63.23 H new ATOM 0 HA CYS A 24 20.188 -12.357 -1.012 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.925 -10.693 0.540 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.338 -10.784 1.573 1.00 55.41 H new ATOM 346 N SER A 25 22.326 -13.480 -0.387 1.00 31.33 N ATOM 347 CA SER A 25 23.668 -13.974 -0.100 1.00 72.03 C ATOM 348 C SER A 25 24.714 -12.903 -0.390 1.00 5.10 C ATOM 349 O SER A 25 24.691 -12.264 -1.443 1.00 73.33 O ATOM 350 CB SER A 25 23.961 -15.226 -0.927 1.00 0.41 C ATOM 351 OG SER A 25 24.283 -16.326 -0.092 1.00 20.10 O ATOM 0 H SER A 25 21.975 -13.726 -1.313 1.00 31.33 H new ATOM 0 HA SER A 25 23.716 -14.227 0.959 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.094 -15.472 -1.539 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.788 -15.029 -1.610 1.00 0.41 H new ATOM 0 HG SER A 25 24.464 -17.114 -0.645 1.00 20.10 H new ATOM 357 N SER A 26 25.634 -12.711 0.551 1.00 23.20 N ATOM 358 CA SER A 26 26.688 -11.715 0.399 1.00 12.01 C ATOM 359 C SER A 26 27.675 -12.131 -0.688 1.00 50.22 C ATOM 360 O SER A 26 28.360 -11.292 -1.275 1.00 13.35 O ATOM 361 CB SER A 26 27.425 -11.515 1.725 1.00 21.41 C ATOM 362 OG SER A 26 28.508 -12.418 1.846 1.00 74.42 O ATOM 0 H SER A 26 25.670 -13.233 1.427 1.00 23.20 H new ATOM 0 HA SER A 26 26.225 -10.773 0.104 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.792 -10.491 1.790 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.733 -11.659 2.555 1.00 21.41 H new ATOM 0 HG SER A 26 28.964 -12.269 2.701 1.00 74.42 H new ATOM 368 N LYS A 27 27.745 -13.432 -0.949 1.00 53.10 N ATOM 369 CA LYS A 27 28.647 -13.961 -1.964 1.00 72.13 C ATOM 370 C LYS A 27 28.455 -13.238 -3.293 1.00 61.11 C ATOM 371 O LYS A 27 29.379 -12.607 -3.807 1.00 23.34 O ATOM 372 CB LYS A 27 28.413 -15.463 -2.150 1.00 21.54 C ATOM 373 CG LYS A 27 29.251 -16.328 -1.225 1.00 55.42 C ATOM 374 CD LYS A 27 28.839 -17.788 -1.301 1.00 31.24 C ATOM 375 CE LYS A 27 27.518 -18.031 -0.586 1.00 22.55 C ATOM 376 NZ LYS A 27 27.348 -19.461 -0.207 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.187 -14.140 -0.471 1.00 53.10 H new ATOM 0 HA LYS A 27 29.670 -13.797 -1.626 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.358 -15.681 -1.982 1.00 21.54 H new ATOM 0 HB3 LYS A 27 28.633 -15.731 -3.183 1.00 21.54 H new ATOM 0 HG2 LYS A 27 30.304 -16.232 -1.490 1.00 55.42 H new ATOM 0 HG3 LYS A 27 29.147 -15.973 -0.200 1.00 55.42 H new ATOM 0 HD2 LYS A 27 28.750 -18.088 -2.345 1.00 31.24 H new ATOM 0 HD3 LYS A 27 29.615 -18.410 -0.855 1.00 31.24 H new ATOM 0 HE2 LYS A 27 27.469 -17.410 0.308 1.00 22.55 H new ATOM 0 HE3 LYS A 27 26.694 -17.726 -1.231 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 26.436 -19.586 0.278 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 27.369 -20.052 -1.063 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 28.120 -19.746 0.429 1.00 0.24 H new ATOM 390 N ASP A 28 27.250 -13.333 -3.845 1.00 21.34 N ATOM 391 CA ASP A 28 26.937 -12.685 -5.113 1.00 70.10 C ATOM 392 C ASP A 28 26.270 -11.333 -4.882 1.00 12.41 C ATOM 393 O ASP A 28 26.181 -10.509 -5.794 1.00 75.54 O ATOM 394 CB ASP A 28 26.025 -13.579 -5.955 1.00 63.45 C ATOM 395 CG ASP A 28 26.794 -14.378 -6.990 1.00 65.25 C ATOM 396 OD1 ASP A 28 26.733 -15.624 -6.942 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.456 -13.756 -7.848 1.00 40.51 O1- ATOM 0 H ASP A 28 26.474 -13.852 -3.434 1.00 21.34 H new ATOM 0 HA ASP A 28 27.871 -12.522 -5.650 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.485 -14.263 -5.300 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.279 -12.963 -6.457 1.00 63.45 H new ATOM 402 N LEU A 29 25.802 -11.110 -3.659 1.00 23.51 N ATOM 403 CA LEU A 29 25.143 -9.857 -3.308 1.00 34.44 C ATOM 404 C LEU A 29 23.854 -9.678 -4.104 1.00 22.52 C ATOM 405 O LEU A 29 23.553 -8.584 -4.578 1.00 72.13 O ATOM 406 CB LEU A 29 26.080 -8.675 -3.562 1.00 24.32 C ATOM 407 CG LEU A 29 27.503 -8.818 -3.019 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.458 -7.909 -3.778 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.537 -8.507 -1.530 1.00 33.24 C ATOM 0 H LEU A 29 25.867 -11.781 -2.893 1.00 23.51 H new ATOM 0 HA LEU A 29 24.892 -9.892 -2.248 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.138 -8.508 -4.638 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.633 -7.782 -3.124 1.00 24.32 H new ATOM 0 HG LEU A 29 27.826 -9.849 -3.163 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.465 -8.024 -3.378 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.454 -8.178 -4.834 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.140 -6.872 -3.666 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.556 -8.613 -1.159 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.195 -7.485 -1.364 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.884 -9.199 -0.999 1.00 33.24 H new ATOM 421 N TRP A 30 23.097 -10.761 -4.244 1.00 11.11 N ATOM 422 CA TRP A 30 21.838 -10.723 -4.980 1.00 2.03 C ATOM 423 C TRP A 30 20.755 -11.506 -4.247 1.00 15.11 C ATOM 424 O TRP A 30 20.960 -11.967 -3.123 1.00 12.24 O ATOM 425 CB TRP A 30 22.031 -11.290 -6.387 1.00 73.34 C ATOM 426 CG TRP A 30 22.515 -12.708 -6.396 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.683 -13.523 -5.313 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.893 -13.478 -7.542 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.144 -14.753 -5.717 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.280 -14.751 -7.080 1.00 34.12 C ATOM 431 CE3 TRP A 30 22.942 -13.217 -8.914 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.710 -15.757 -7.942 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.369 -14.215 -9.768 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.748 -15.472 -9.280 1.00 3.11 C ATOM 0 H TRP A 30 23.333 -11.675 -3.858 1.00 11.11 H new ATOM 0 HA TRP A 30 21.520 -9.683 -5.055 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.086 -11.233 -6.926 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.744 -10.667 -6.927 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.483 -13.242 -4.290 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.351 -15.540 -5.102 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.651 -12.251 -9.300 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.003 -16.727 -7.568 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.411 -14.023 -10.830 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.077 -16.232 -9.974 1.00 3.11 H new ATOM 445 N CYS A 31 19.601 -11.654 -4.889 1.00 13.10 N ATOM 446 CA CYS A 31 18.484 -12.382 -4.297 1.00 53.23 C ATOM 447 C CYS A 31 18.400 -13.798 -4.859 1.00 60.33 C ATOM 448 O CYS A 31 18.600 -14.018 -6.053 1.00 73.22 O ATOM 449 CB CYS A 31 17.171 -11.640 -4.555 1.00 11.20 C ATOM 450 SG CYS A 31 17.250 -9.851 -4.219 1.00 42.54 S ATOM 0 H CYS A 31 19.415 -11.280 -5.819 1.00 13.10 H new ATOM 0 HA CYS A 31 18.652 -12.446 -3.222 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.879 -11.791 -5.594 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.389 -12.081 -3.937 1.00 11.20 H new ATOM 455 N LYS A 32 18.101 -14.756 -3.988 1.00 4.22 N ATOM 456 CA LYS A 32 17.987 -16.152 -4.396 1.00 23.14 C ATOM 457 C LYS A 32 16.729 -16.787 -3.814 1.00 33.41 C ATOM 458 O LYS A 32 16.311 -16.458 -2.704 1.00 61.31 O ATOM 459 CB LYS A 32 19.222 -16.938 -3.947 1.00 74.12 C ATOM 460 CG LYS A 32 20.519 -16.430 -4.553 1.00 1.31 C ATOM 461 CD LYS A 32 21.120 -17.441 -5.514 1.00 70.04 C ATOM 462 CE LYS A 32 21.817 -18.570 -4.772 1.00 65.31 C ATOM 463 NZ LYS A 32 20.891 -19.702 -4.486 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.933 -14.592 -2.995 1.00 4.22 H new ATOM 0 HA LYS A 32 17.919 -16.183 -5.483 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.296 -16.893 -2.860 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.092 -17.987 -4.214 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.334 -15.493 -5.078 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.233 -16.214 -3.758 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.335 -17.852 -6.149 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.832 -16.941 -6.170 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.658 -18.930 -5.365 1.00 65.31 H new ATOM 0 HE3 LYS A 32 22.227 -18.191 -3.836 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 21.427 -20.593 -4.466 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 20.434 -19.552 -3.564 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 20.164 -19.752 -5.228 1.00 5.14 H new ATOM 477 N TYR A 33 16.130 -17.700 -4.570 1.00 10.33 N ATOM 478 CA TYR A 33 14.918 -18.382 -4.130 1.00 32.45 C ATOM 479 C TYR A 33 15.248 -19.496 -3.142 1.00 51.00 C ATOM 480 O TYR A 33 16.115 -20.331 -3.396 1.00 43.42 O ATOM 481 CB TYR A 33 14.165 -18.957 -5.332 1.00 71.11 C ATOM 482 CG TYR A 33 14.901 -20.080 -6.026 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.829 -19.817 -7.025 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.669 -21.406 -5.681 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.503 -20.840 -7.662 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.339 -22.437 -6.312 1.00 14.11 C ATOM 487 CZ TYR A 33 16.255 -22.149 -7.301 1.00 34.23 C ATOM 488 OH TYR A 33 16.926 -23.171 -7.933 1.00 3.31 O ATOM 0 H TYR A 33 16.464 -17.985 -5.491 1.00 10.33 H new ATOM 0 HA TYR A 33 14.283 -17.652 -3.628 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.193 -19.321 -5.001 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.978 -18.158 -6.050 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.027 -18.794 -7.309 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.952 -21.635 -4.906 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.220 -20.617 -8.438 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.146 -23.462 -6.032 1.00 14.11 H new ATOM 0 HH TYR A 33 16.637 -24.031 -7.561 1.00 3.31 H new ATOM 498 N LYS A 34 14.548 -19.502 -2.012 1.00 1.23 N ATOM 499 CA LYS A 34 14.763 -20.514 -0.984 1.00 21.24 C ATOM 500 C LYS A 34 13.436 -20.985 -0.399 1.00 3.31 C ATOM 501 O LYS A 34 12.529 -20.184 -0.170 1.00 45.23 O ATOM 502 CB LYS A 34 15.655 -19.958 0.129 1.00 54.43 C ATOM 503 CG LYS A 34 17.139 -20.174 -0.117 1.00 51.52 C ATOM 504 CD LYS A 34 17.498 -21.649 -0.100 1.00 41.51 C ATOM 505 CE LYS A 34 18.992 -21.857 0.099 1.00 24.22 C ATOM 506 NZ LYS A 34 19.445 -23.172 -0.432 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.827 -18.817 -1.785 1.00 1.23 H new ATOM 0 HA LYS A 34 15.259 -21.367 -1.447 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.465 -18.890 0.237 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.379 -20.428 1.073 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.416 -19.742 -1.079 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.715 -19.650 0.645 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.950 -22.149 0.699 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.187 -22.111 -1.037 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.539 -21.056 -0.399 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.229 -21.793 1.161 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.468 -23.275 -0.277 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 18.941 -23.937 0.060 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.242 -23.224 -1.451 1.00 11.31 H new ATOM 520 N ILE A 35 13.330 -22.288 -0.156 1.00 55.20 N ATOM 521 CA ILE A 35 12.115 -22.863 0.405 1.00 44.43 C ATOM 522 C ILE A 35 12.429 -23.745 1.609 1.00 10.53 C ATOM 523 O ILE A 35 13.247 -24.662 1.522 1.00 22.20 O ATOM 524 CB ILE A 35 11.351 -23.695 -0.641 1.00 14.03 C ATOM 525 CG1 ILE A 35 12.304 -24.654 -1.357 1.00 44.52 C ATOM 526 CG2 ILE A 35 10.658 -22.783 -1.643 1.00 21.32 C ATOM 527 CD1 ILE A 35 11.625 -25.518 -2.397 1.00 0.21 C ATOM 0 H ILE A 35 14.071 -22.964 -0.339 1.00 55.20 H new ATOM 0 HA ILE A 35 11.489 -22.029 0.722 1.00 44.43 H new ATOM 0 HB ILE A 35 10.590 -24.283 -0.128 1.00 14.03 H new ATOM 0 HG12 ILE A 35 13.095 -24.077 -1.836 1.00 44.52 H new ATOM 0 HG13 ILE A 35 12.782 -25.297 -0.618 1.00 44.52 H new ATOM 0 HG21 ILE A 35 10.123 -23.387 -2.375 1.00 21.32 H new ATOM 0 HG22 ILE A 35 9.953 -22.137 -1.120 1.00 21.32 H new ATOM 0 HG23 ILE A 35 11.402 -22.170 -2.152 1.00 21.32 H new ATOM 0 HD11 ILE A 35 12.361 -26.172 -2.863 1.00 0.21 H new ATOM 0 HD12 ILE A 35 10.853 -26.122 -1.920 1.00 0.21 H new ATOM 0 HD13 ILE A 35 11.171 -24.883 -3.157 1.00 0.21 H new ATOM 539 N TRP A 36 11.774 -23.463 2.729 1.00 74.43 N ATOM 540 CA TRP A 36 11.982 -24.233 3.950 1.00 2.44 C ATOM 541 C TRP A 36 11.469 -25.659 3.790 1.00 23.01 C ATOM 542 O TRP A 36 12.247 -26.614 3.789 1.00 70.03 O ATOM 543 CB TRP A 36 11.282 -23.555 5.130 1.00 63.04 C ATOM 544 CG TRP A 36 9.787 -23.573 5.023 1.00 72.23 C ATOM 545 CD1 TRP A 36 9.009 -22.740 4.270 1.00 55.14 C ATOM 546 CD2 TRP A 36 8.891 -24.467 5.692 1.00 31.12 C ATOM 547 NE1 TRP A 36 7.684 -23.062 4.431 1.00 10.41 N ATOM 548 CE2 TRP A 36 7.584 -24.118 5.297 1.00 53.32 C ATOM 549 CE3 TRP A 36 9.065 -25.528 6.584 1.00 55.12 C ATOM 550 CZ2 TRP A 36 6.461 -24.794 5.767 1.00 14.12 C ATOM 551 CZ3 TRP A 36 7.949 -26.197 7.049 1.00 33.34 C ATOM 552 CH2 TRP A 36 6.660 -25.829 6.639 1.00 50.25 C ATOM 0 H TRP A 36 11.095 -22.707 2.817 1.00 74.43 H new ATOM 0 HA TRP A 36 13.054 -24.273 4.146 1.00 2.44 H new ATOM 0 HB2 TRP A 36 11.579 -24.052 6.054 1.00 63.04 H new ATOM 0 HB3 TRP A 36 11.622 -22.522 5.200 1.00 63.04 H new ATOM 0 HD1 TRP A 36 9.381 -21.945 3.641 1.00 55.14 H new ATOM 0 HE1 TRP A 36 6.901 -22.591 3.979 1.00 10.41 H new ATOM 0 HE3 TRP A 36 10.054 -25.820 6.904 1.00 55.12 H new ATOM 0 HZ2 TRP A 36 5.467 -24.511 5.454 1.00 14.12 H new ATOM 0 HZ3 TRP A 36 8.072 -27.018 7.740 1.00 33.34 H new ATOM 0 HH2 TRP A 36 5.808 -26.373 7.019 1.00 50.25 H new TER 563 TRP A 36