USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -120:sc= 0.365 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= -2.13 K(o=-2.1,f=-9.9!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.185 X(o=-0.19,f=-0.51) 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= -0.0476 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0236 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0543) 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 -2.649 -1.657 -3.905 1.00 40.30 N ATOM 2 CA SER A 1 -2.305 -1.779 -2.493 1.00 22.23 C ATOM 3 C SER A 1 -1.161 -2.769 -2.297 1.00 44.14 C ATOM 4 O SER A 1 -0.147 -2.448 -1.678 1.00 11.14 O ATOM 5 CB SER A 1 -3.524 -2.223 -1.685 1.00 12.12 C ATOM 6 OG SER A 1 -3.148 -2.649 -0.387 1.00 3.41 O ATOM 0 H1 SER A 1 -3.429 -0.978 -4.015 1.00 40.30 H new ATOM 0 H2 SER A 1 -1.821 -1.321 -4.436 1.00 40.30 H new ATOM 0 H3 SER A 1 -2.943 -2.585 -4.272 1.00 40.30 H new ATOM 0 HA SER A 1 -1.981 -0.801 -2.138 1.00 22.23 H new ATOM 0 HB2 SER A 1 -4.234 -1.399 -1.609 1.00 12.12 H new ATOM 0 HB3 SER A 1 -4.032 -3.035 -2.205 1.00 12.12 H new ATOM 0 HG SER A 1 -3.946 -2.926 0.110 1.00 3.41 H new ATOM 12 N GLU A 2 -1.334 -3.976 -2.829 1.00 5.34 N ATOM 13 CA GLU A 2 -0.317 -5.015 -2.713 1.00 10.20 C ATOM 14 C GLU A 2 0.635 -4.981 -3.904 1.00 23.23 C ATOM 15 O GLU A 2 0.310 -5.471 -4.986 1.00 11.41 O ATOM 16 CB GLU A 2 -0.974 -6.392 -2.609 1.00 4.43 C ATOM 17 CG GLU A 2 -1.654 -6.644 -1.274 1.00 63.53 C ATOM 18 CD GLU A 2 -0.665 -6.811 -0.137 1.00 51.03 C ATOM 19 OE1 GLU A 2 0.271 -7.625 -0.280 1.00 43.31 O ATOM 20 OE2 GLU A 2 -0.827 -6.128 0.896 1.00 33.35 O1- ATOM 0 H GLU A 2 -2.168 -4.258 -3.344 1.00 5.34 H new ATOM 0 HA GLU A 2 0.258 -4.825 -1.807 1.00 10.20 H new ATOM 0 HB2 GLU A 2 -1.710 -6.495 -3.407 1.00 4.43 H new ATOM 0 HB3 GLU A 2 -0.217 -7.159 -2.772 1.00 4.43 H new ATOM 0 HG2 GLU A 2 -2.323 -5.814 -1.049 1.00 63.53 H new ATOM 0 HG3 GLU A 2 -2.271 -7.540 -1.348 1.00 63.53 H new ATOM 27 N ASP A 3 1.811 -4.398 -3.698 1.00 63.24 N ATOM 28 CA ASP A 3 2.812 -4.301 -4.755 1.00 45.13 C ATOM 29 C ASP A 3 3.802 -5.459 -4.675 1.00 41.00 C ATOM 30 O ASP A 3 4.781 -5.401 -3.930 1.00 13.30 O ATOM 31 CB ASP A 3 3.556 -2.969 -4.660 1.00 74.34 C ATOM 32 CG ASP A 3 2.615 -1.781 -4.617 1.00 45.05 C ATOM 33 OD1 ASP A 3 1.557 -1.838 -5.279 1.00 21.43 O ATOM 34 OD2 ASP A 3 2.936 -0.796 -3.920 1.00 55.11 O1- ATOM 0 H ASP A 3 2.095 -3.986 -2.809 1.00 63.24 H new ATOM 0 HA ASP A 3 2.298 -4.353 -5.715 1.00 45.13 H new ATOM 0 HB2 ASP A 3 4.179 -2.967 -3.766 1.00 74.34 H new ATOM 0 HB3 ASP A 3 4.225 -2.868 -5.515 1.00 74.34 H new ATOM 39 N CYS A 4 3.540 -6.510 -5.444 1.00 63.21 N ATOM 40 CA CYS A 4 4.407 -7.682 -5.459 1.00 71.44 C ATOM 41 C CYS A 4 4.952 -7.937 -6.862 1.00 30.33 C ATOM 42 O CYS A 4 4.410 -7.440 -7.851 1.00 13.04 O ATOM 43 CB CYS A 4 3.643 -8.913 -4.966 1.00 34.24 C ATOM 44 SG CYS A 4 2.315 -9.462 -6.085 1.00 75.11 S ATOM 0 H CYS A 4 2.734 -6.574 -6.065 1.00 63.21 H new ATOM 0 HA CYS A 4 5.247 -7.491 -4.791 1.00 71.44 H new ATOM 0 HB2 CYS A 4 4.348 -9.733 -4.826 1.00 34.24 H new ATOM 0 HB3 CYS A 4 3.212 -8.693 -3.989 1.00 34.24 H new ATOM 49 N LEU A 5 6.027 -8.714 -6.940 1.00 74.35 N ATOM 50 CA LEU A 5 6.645 -9.036 -8.221 1.00 5.03 C ATOM 51 C LEU A 5 5.819 -10.067 -8.982 1.00 34.41 C ATOM 52 O LEU A 5 4.854 -10.618 -8.453 1.00 14.14 O ATOM 53 CB LEU A 5 8.065 -9.563 -8.005 1.00 35.53 C ATOM 54 CG LEU A 5 9.139 -8.510 -7.730 1.00 44.22 C ATOM 55 CD1 LEU A 5 10.308 -9.122 -6.976 1.00 44.22 C ATOM 56 CD2 LEU A 5 9.612 -7.879 -9.031 1.00 31.32 C ATOM 0 H LEU A 5 6.488 -9.132 -6.132 1.00 74.35 H new ATOM 0 HA LEU A 5 6.688 -8.123 -8.815 1.00 5.03 H new ATOM 0 HB2 LEU A 5 8.048 -10.262 -7.169 1.00 35.53 H new ATOM 0 HB3 LEU A 5 8.359 -10.130 -8.888 1.00 35.53 H new ATOM 0 HG LEU A 5 8.703 -7.729 -7.108 1.00 44.22 H new ATOM 0 HD11 LEU A 5 11.062 -8.357 -6.790 1.00 44.22 H new ATOM 0 HD12 LEU A 5 9.957 -9.525 -6.026 1.00 44.22 H new ATOM 0 HD13 LEU A 5 10.745 -9.924 -7.571 1.00 44.22 H new ATOM 0 HD21 LEU A 5 10.376 -7.132 -8.816 1.00 31.32 H new ATOM 0 HD22 LEU A 5 10.030 -8.650 -9.678 1.00 31.32 H new ATOM 0 HD23 LEU A 5 8.769 -7.402 -9.532 1.00 31.32 H new ATOM 68 N GLY A 6 6.203 -10.325 -10.229 1.00 13.12 N ATOM 69 CA GLY A 6 5.488 -11.290 -11.042 1.00 64.11 C ATOM 70 C GLY A 6 6.120 -12.667 -10.998 1.00 22.12 C ATOM 71 O GLY A 6 7.198 -12.844 -10.428 1.00 4.04 O ATOM 0 H GLY A 6 6.998 -9.882 -10.690 1.00 13.12 H new ATOM 0 HA2 GLY A 6 4.456 -11.356 -10.698 1.00 64.11 H new ATOM 0 HA3 GLY A 6 5.458 -10.940 -12.074 1.00 64.11 H new ATOM 75 N TRP A 7 5.451 -13.644 -11.599 1.00 63.31 N ATOM 76 CA TRP A 7 5.954 -15.012 -11.625 1.00 50.54 C ATOM 77 C TRP A 7 7.116 -15.147 -12.602 1.00 42.31 C ATOM 78 O TRP A 7 8.008 -15.974 -12.411 1.00 4.31 O ATOM 79 CB TRP A 7 4.835 -15.981 -12.008 1.00 22.32 C ATOM 80 CG TRP A 7 4.202 -15.665 -13.329 1.00 33.10 C ATOM 81 CD1 TRP A 7 4.673 -16.001 -14.566 1.00 4.31 C ATOM 82 CD2 TRP A 7 2.981 -14.948 -13.545 1.00 14.21 C ATOM 83 NE1 TRP A 7 3.820 -15.535 -15.538 1.00 3.11 N ATOM 84 CE2 TRP A 7 2.773 -14.887 -14.936 1.00 61.34 C ATOM 85 CE3 TRP A 7 2.042 -14.353 -12.697 1.00 20.31 C ATOM 86 CZ2 TRP A 7 1.667 -14.255 -15.497 1.00 42.14 C ATOM 87 CZ3 TRP A 7 0.945 -13.725 -13.255 1.00 42.23 C ATOM 88 CH2 TRP A 7 0.765 -13.680 -14.644 1.00 34.51 C ATOM 0 H TRP A 7 4.558 -13.514 -12.075 1.00 63.31 H new ATOM 0 HA TRP A 7 6.314 -15.259 -10.626 1.00 50.54 H new ATOM 0 HB2 TRP A 7 5.236 -16.994 -12.038 1.00 22.32 H new ATOM 0 HB3 TRP A 7 4.069 -15.965 -11.233 1.00 22.32 H new ATOM 0 HD1 TRP A 7 5.583 -16.552 -14.753 1.00 4.31 H new ATOM 0 HE1 TRP A 7 3.946 -15.652 -16.543 1.00 3.11 H new ATOM 0 HE3 TRP A 7 2.172 -14.384 -11.625 1.00 20.31 H new ATOM 0 HZ2 TRP A 7 1.526 -14.220 -16.567 1.00 42.14 H new ATOM 0 HZ3 TRP A 7 0.214 -13.261 -12.610 1.00 42.23 H new ATOM 0 HH2 TRP A 7 -0.103 -13.181 -15.049 1.00 34.51 H new ATOM 99 N ALA A 8 7.102 -14.329 -13.649 1.00 42.35 N ATOM 100 CA ALA A 8 8.157 -14.355 -14.655 1.00 21.41 C ATOM 101 C ALA A 8 9.226 -13.309 -14.357 1.00 62.40 C ATOM 102 O ALA A 8 9.927 -12.850 -15.259 1.00 64.32 O ATOM 103 CB ALA A 8 7.570 -14.134 -16.041 1.00 43.33 C ATOM 0 H ALA A 8 6.371 -13.639 -13.823 1.00 42.35 H new ATOM 0 HA ALA A 8 8.629 -15.337 -14.625 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.369 -14.156 -16.782 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.849 -14.922 -16.261 1.00 43.33 H new ATOM 0 HB3 ALA A 8 7.070 -13.166 -16.074 1.00 43.33 H new ATOM 109 N SER A 9 9.345 -12.935 -13.087 1.00 22.43 N ATOM 110 CA SER A 9 10.325 -11.940 -12.671 1.00 5.15 C ATOM 111 C SER A 9 11.575 -12.611 -12.110 1.00 0.41 C ATOM 112 O SER A 9 11.590 -13.817 -11.865 1.00 24.12 O ATOM 113 CB SER A 9 9.721 -11.004 -11.623 1.00 25.31 C ATOM 114 OG SER A 9 8.407 -10.612 -11.987 1.00 53.42 O ATOM 0 H SER A 9 8.774 -13.307 -12.328 1.00 22.43 H new ATOM 0 HA SER A 9 10.608 -11.357 -13.547 1.00 5.15 H new ATOM 0 HB2 SER A 9 9.700 -11.503 -10.654 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.350 -10.121 -11.513 1.00 25.31 H new ATOM 0 HG SER A 9 8.370 -9.637 -12.077 1.00 53.42 H new ATOM 120 N ARG A 10 12.624 -11.819 -11.909 1.00 50.11 N ATOM 121 CA ARG A 10 13.880 -12.334 -11.378 1.00 34.34 C ATOM 122 C ARG A 10 14.024 -11.996 -9.897 1.00 72.10 C ATOM 123 O ARG A 10 13.852 -10.845 -9.493 1.00 31.13 O ATOM 124 CB ARG A 10 15.063 -11.761 -12.161 1.00 33.42 C ATOM 125 CG ARG A 10 14.866 -11.788 -13.668 1.00 13.14 C ATOM 126 CD ARG A 10 14.814 -13.212 -14.198 1.00 44.41 C ATOM 127 NE ARG A 10 15.203 -13.288 -15.603 1.00 11.22 N ATOM 128 CZ ARG A 10 16.459 -13.174 -16.025 1.00 12.24 C ATOM 129 NH1 ARG A 10 17.439 -12.981 -15.154 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 16.734 -13.254 -17.320 1.00 12.20 N ATOM 0 H ARG A 10 12.628 -10.818 -12.106 1.00 50.11 H new ATOM 0 HA ARG A 10 13.873 -13.419 -11.486 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.234 -10.732 -11.844 1.00 33.42 H new ATOM 0 HB3 ARG A 10 15.961 -12.325 -11.910 1.00 33.42 H new ATOM 0 HG2 ARG A 10 13.942 -11.269 -13.925 1.00 13.14 H new ATOM 0 HG3 ARG A 10 15.680 -11.248 -14.152 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.475 -13.844 -13.604 1.00 44.41 H new ATOM 0 HD3 ARG A 10 13.805 -13.606 -14.080 1.00 44.41 H new ATOM 0 HE ARG A 10 14.472 -13.437 -16.299 1.00 11.22 H new ATOM 0 HH11 ARG A 10 17.231 -12.920 -14.157 1.00 61.42 H new ATOM 0 HH12 ARG A 10 18.401 -12.894 -15.480 1.00 61.42 H new ATOM 0 HH21 ARG A 10 15.982 -13.403 -17.993 1.00 12.20 H new ATOM 0 HH22 ARG A 10 17.698 -13.166 -17.643 1.00 12.20 H new ATOM 144 N CYS A 11 14.341 -13.004 -9.092 1.00 65.31 N ATOM 145 CA CYS A 11 14.507 -12.815 -7.657 1.00 73.31 C ATOM 146 C CYS A 11 15.636 -13.690 -7.120 1.00 31.33 C ATOM 147 O CYS A 11 16.261 -14.443 -7.867 1.00 31.22 O ATOM 148 CB CYS A 11 13.204 -13.139 -6.924 1.00 34.22 C ATOM 149 SG CYS A 11 12.802 -14.915 -6.872 1.00 75.14 S ATOM 0 H CYS A 11 14.488 -13.962 -9.410 1.00 65.31 H new ATOM 0 HA CYS A 11 14.765 -11.771 -7.481 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.271 -12.762 -5.903 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.385 -12.606 -7.408 1.00 34.22 H new ATOM 154 N SER A 12 15.893 -13.583 -5.821 1.00 0.14 N ATOM 155 CA SER A 12 16.949 -14.362 -5.183 1.00 52.12 C ATOM 156 C SER A 12 16.437 -15.037 -3.915 1.00 40.24 C ATOM 157 O SER A 12 15.423 -14.644 -3.338 1.00 64.52 O ATOM 158 CB SER A 12 18.143 -13.465 -4.851 1.00 31.51 C ATOM 159 OG SER A 12 19.071 -13.433 -5.922 1.00 44.41 O ATOM 0 H SER A 12 15.385 -12.965 -5.189 1.00 0.14 H new ATOM 0 HA SER A 12 17.268 -15.136 -5.881 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.794 -12.455 -4.638 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.636 -13.829 -3.950 1.00 31.51 H new ATOM 0 HG SER A 12 19.824 -12.852 -5.685 1.00 44.41 H new ATOM 165 N PRO A 13 17.156 -16.078 -3.468 1.00 24.32 N ATOM 166 CA PRO A 13 16.794 -16.830 -2.262 1.00 60.42 C ATOM 167 C PRO A 13 16.999 -16.017 -0.989 1.00 71.01 C ATOM 168 O PRO A 13 16.471 -16.359 0.070 1.00 74.03 O ATOM 169 CB PRO A 13 17.748 -18.027 -2.292 1.00 4.45 C ATOM 170 CG PRO A 13 18.921 -17.557 -3.080 1.00 53.31 C ATOM 171 CD PRO A 13 18.376 -16.600 -4.105 1.00 1.04 C ATOM 0 HA PRO A 13 15.740 -17.107 -2.255 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.041 -18.325 -1.285 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.280 -18.894 -2.758 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.651 -17.066 -2.437 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.430 -18.394 -3.559 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.085 -15.803 -4.328 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.154 -17.103 -5.047 1.00 1.04 H new ATOM 179 N LYS A 14 17.767 -14.938 -1.099 1.00 72.01 N ATOM 180 CA LYS A 14 18.040 -14.074 0.044 1.00 72.32 C ATOM 181 C LYS A 14 17.069 -12.898 0.081 1.00 63.30 C ATOM 182 O LYS A 14 16.712 -12.410 1.152 1.00 12.54 O ATOM 183 CB LYS A 14 19.480 -13.559 -0.013 1.00 14.54 C ATOM 184 CG LYS A 14 19.767 -12.686 -1.222 1.00 61.00 C ATOM 185 CD LYS A 14 21.251 -12.647 -1.543 1.00 45.10 C ATOM 186 CE LYS A 14 21.573 -11.564 -2.561 1.00 32.43 C ATOM 187 NZ LYS A 14 22.939 -11.727 -3.131 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.211 -14.641 -1.968 1.00 72.01 H new ATOM 0 HA LYS A 14 17.906 -14.661 0.952 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.690 -12.990 0.893 1.00 14.54 H new ATOM 0 HB3 LYS A 14 20.161 -14.410 -0.020 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.217 -13.065 -2.084 1.00 61.00 H new ATOM 0 HG3 LYS A 14 19.408 -11.674 -1.034 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.817 -12.469 -0.629 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.566 -13.616 -1.929 1.00 45.10 H new ATOM 0 HE2 LYS A 14 20.838 -11.592 -3.366 1.00 32.43 H new ATOM 0 HE3 LYS A 14 21.491 -10.585 -2.088 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 23.120 -10.970 -3.820 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 23.643 -11.675 -2.367 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 23.010 -12.650 -3.604 1.00 64.13 H new ATOM 201 N ASN A 15 16.646 -12.448 -1.095 1.00 73.33 N ATOM 202 CA ASN A 15 15.716 -11.329 -1.197 1.00 14.32 C ATOM 203 C ASN A 15 14.603 -11.637 -2.194 1.00 31.45 C ATOM 204 O ASN A 15 14.537 -11.040 -3.269 1.00 73.52 O ATOM 205 CB ASN A 15 16.457 -10.060 -1.617 1.00 20.35 C ATOM 206 CG ASN A 15 17.222 -10.239 -2.915 1.00 54.24 C ATOM 207 OD1 ASN A 15 18.215 -10.965 -2.968 1.00 4.04 O ATOM 208 ND2 ASN A 15 16.761 -9.577 -3.969 1.00 75.12 N ATOM 0 H ASN A 15 16.932 -12.841 -1.992 1.00 73.33 H new ATOM 0 HA ASN A 15 15.267 -11.170 -0.216 1.00 14.32 H new ATOM 0 HB2 ASN A 15 15.742 -9.245 -1.730 1.00 20.35 H new ATOM 0 HB3 ASN A 15 17.150 -9.769 -0.827 1.00 20.35 H new ATOM 0 HD21 ASN A 15 17.233 -9.659 -4.869 1.00 75.12 H new ATOM 0 HD22 ASN A 15 15.934 -8.986 -3.879 1.00 75.12 H new ATOM 215 N ASP A 16 13.730 -12.569 -1.830 1.00 24.31 N ATOM 216 CA ASP A 16 12.618 -12.955 -2.692 1.00 0.44 C ATOM 217 C ASP A 16 11.349 -12.199 -2.311 1.00 51.11 C ATOM 218 O ASP A 16 10.780 -12.418 -1.243 1.00 12.13 O ATOM 219 CB ASP A 16 12.375 -14.463 -2.603 1.00 11.43 C ATOM 220 CG ASP A 16 11.006 -14.858 -3.118 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.290 -15.589 -2.400 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.648 -14.438 -4.237 1.00 42.24 O1- ATOM 0 H ASP A 16 13.770 -13.072 -0.944 1.00 24.31 H new ATOM 0 HA ASP A 16 12.879 -12.698 -3.718 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.141 -14.986 -3.176 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.477 -14.784 -1.566 1.00 11.43 H new ATOM 227 N LYS A 17 10.912 -11.307 -3.194 1.00 23.35 N ATOM 228 CA LYS A 17 9.710 -10.517 -2.952 1.00 42.15 C ATOM 229 C LYS A 17 8.671 -10.759 -4.043 1.00 51.55 C ATOM 230 O LYS A 17 8.258 -9.830 -4.737 1.00 62.31 O ATOM 231 CB LYS A 17 10.057 -9.028 -2.885 1.00 23.24 C ATOM 232 CG LYS A 17 10.929 -8.660 -1.697 1.00 75.45 C ATOM 233 CD LYS A 17 12.407 -8.775 -2.032 1.00 63.25 C ATOM 234 CE LYS A 17 13.234 -7.758 -1.261 1.00 34.24 C ATOM 235 NZ LYS A 17 13.405 -6.490 -2.022 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.372 -11.113 -4.083 1.00 23.35 H new ATOM 0 HA LYS A 17 9.288 -10.828 -1.997 1.00 42.15 H new ATOM 0 HB2 LYS A 17 10.569 -8.741 -3.804 1.00 23.24 H new ATOM 0 HB3 LYS A 17 9.134 -8.450 -2.841 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.705 -7.641 -1.382 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.694 -9.313 -0.856 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.757 -9.781 -1.800 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.551 -8.627 -3.102 1.00 63.25 H new ATOM 0 HE2 LYS A 17 12.752 -7.546 -0.307 1.00 34.24 H new ATOM 0 HE3 LYS A 17 14.213 -8.181 -1.036 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.974 -5.823 -1.462 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 13.888 -6.687 -2.922 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 12.472 -6.072 -2.214 1.00 14.50 H new ATOM 249 N CYS A 18 8.254 -12.012 -4.188 1.00 5.25 N ATOM 250 CA CYS A 18 7.263 -12.377 -5.194 1.00 75.04 C ATOM 251 C CYS A 18 5.953 -12.802 -4.537 1.00 70.24 C ATOM 252 O CYS A 18 5.933 -13.229 -3.383 1.00 33.01 O ATOM 253 CB CYS A 18 7.794 -13.507 -6.077 1.00 20.31 C ATOM 254 SG CYS A 18 8.660 -12.938 -7.575 1.00 55.44 S ATOM 0 H CYS A 18 8.587 -12.792 -3.622 1.00 5.25 H new ATOM 0 HA CYS A 18 7.071 -11.501 -5.814 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.474 -14.123 -5.489 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.961 -14.145 -6.372 1.00 20.31 H new ATOM 259 N CYS A 19 4.859 -12.681 -5.281 1.00 73.24 N ATOM 260 CA CYS A 19 3.543 -13.052 -4.773 1.00 63.43 C ATOM 261 C CYS A 19 3.560 -14.466 -4.200 1.00 52.23 C ATOM 262 O CYS A 19 4.442 -15.272 -4.498 1.00 22.54 O ATOM 263 CB CYS A 19 2.497 -12.953 -5.886 1.00 61.42 C ATOM 264 SG CYS A 19 1.689 -11.324 -6.003 1.00 33.31 S ATOM 0 H CYS A 19 4.857 -12.329 -6.238 1.00 73.24 H new ATOM 0 HA CYS A 19 3.281 -12.358 -3.974 1.00 63.43 H new ATOM 0 HB2 CYS A 19 2.974 -13.180 -6.840 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.734 -13.714 -5.722 1.00 61.42 H new ATOM 269 N PRO A 20 2.563 -14.775 -3.359 1.00 55.32 N ATOM 270 CA PRO A 20 2.439 -16.093 -2.728 1.00 64.03 C ATOM 271 C PRO A 20 2.065 -17.182 -3.727 1.00 53.22 C ATOM 272 O PRO A 20 1.889 -16.914 -4.914 1.00 4.23 O ATOM 273 CB PRO A 20 1.315 -15.893 -1.708 1.00 1.15 C ATOM 274 CG PRO A 20 0.506 -14.766 -2.251 1.00 72.13 C ATOM 275 CD PRO A 20 1.478 -13.864 -2.960 1.00 53.44 C ATOM 0 HA PRO A 20 3.379 -16.424 -2.287 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.714 -16.796 -1.600 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.713 -15.655 -0.722 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.260 -15.130 -2.936 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.008 -14.234 -1.451 1.00 72.13 H new ATOM 0 HD2 PRO A 20 1.021 -13.381 -3.824 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.840 -13.071 -2.306 1.00 53.44 H new ATOM 283 N ASN A 21 1.945 -18.411 -3.238 1.00 0.34 N ATOM 284 CA ASN A 21 1.592 -19.542 -4.088 1.00 31.11 C ATOM 285 C ASN A 21 2.666 -19.785 -5.144 1.00 11.01 C ATOM 286 O ASN A 21 2.389 -20.327 -6.214 1.00 61.11 O ATOM 287 CB ASN A 21 0.243 -19.295 -4.765 1.00 21.30 C ATOM 288 CG ASN A 21 -0.395 -20.576 -5.268 1.00 21.31 C ATOM 289 OD1 ASN A 21 -0.274 -20.925 -6.442 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.081 -21.284 -4.376 1.00 70.15 N ATOM 0 H ASN A 21 2.087 -18.650 -2.257 1.00 0.34 H new ATOM 0 HA ASN A 21 1.519 -20.429 -3.459 1.00 31.11 H new ATOM 0 HB2 ASN A 21 -0.431 -18.809 -4.059 1.00 21.30 H new ATOM 0 HB3 ASN A 21 0.379 -18.608 -5.600 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -1.533 -22.155 -4.655 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.155 -20.956 -3.413 1.00 70.15 H new ATOM 297 N TYR A 22 3.894 -19.381 -4.835 1.00 51.04 N ATOM 298 CA TYR A 22 5.010 -19.552 -5.758 1.00 1.12 C ATOM 299 C TYR A 22 6.242 -20.081 -5.030 1.00 52.41 C ATOM 300 O TYR A 22 6.225 -20.273 -3.814 1.00 62.51 O ATOM 301 CB TYR A 22 5.339 -18.226 -6.445 1.00 61.10 C ATOM 302 CG TYR A 22 4.287 -17.778 -7.433 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.713 -18.678 -8.323 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.867 -16.455 -7.478 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.752 -18.273 -9.228 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.905 -16.040 -8.379 1.00 21.41 C ATOM 307 CZ TYR A 22 2.351 -16.953 -9.253 1.00 34.11 C ATOM 308 OH TYR A 22 1.394 -16.546 -10.153 1.00 55.13 O ATOM 0 H TYR A 22 4.141 -18.933 -3.953 1.00 51.04 H new ATOM 0 HA TYR A 22 4.716 -20.281 -6.513 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.464 -17.454 -5.685 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.294 -18.322 -6.962 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.024 -19.712 -8.306 1.00 3.31 H new ATOM 0 HD2 TYR A 22 4.300 -15.738 -6.797 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.316 -18.986 -9.913 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.589 -15.008 -8.399 1.00 21.41 H new ATOM 0 HH TYR A 22 1.225 -15.587 -10.039 1.00 55.13 H new ATOM 318 N LYS A 23 7.311 -20.315 -5.783 1.00 54.25 N ATOM 319 CA LYS A 23 8.554 -20.820 -5.212 1.00 45.31 C ATOM 320 C LYS A 23 9.762 -20.238 -5.939 1.00 22.33 C ATOM 321 O LYS A 23 10.046 -20.601 -7.081 1.00 40.30 O ATOM 322 CB LYS A 23 8.589 -22.348 -5.285 1.00 73.10 C ATOM 323 CG LYS A 23 9.394 -22.992 -4.169 1.00 15.21 C ATOM 324 CD LYS A 23 8.606 -23.043 -2.871 1.00 24.44 C ATOM 325 CE LYS A 23 9.510 -23.320 -1.680 1.00 3.21 C ATOM 326 NZ LYS A 23 10.083 -24.694 -1.726 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.342 -20.163 -6.791 1.00 54.25 H new ATOM 0 HA LYS A 23 8.597 -20.511 -4.168 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.568 -22.728 -5.251 1.00 73.10 H new ATOM 0 HB3 LYS A 23 9.010 -22.648 -6.245 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.680 -24.002 -4.462 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.316 -22.432 -4.014 1.00 15.21 H new ATOM 0 HD2 LYS A 23 8.087 -22.096 -2.722 1.00 24.44 H new ATOM 0 HD3 LYS A 23 7.843 -23.818 -2.938 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.319 -22.590 -1.661 1.00 3.21 H new ATOM 0 HE3 LYS A 23 8.944 -23.193 -0.757 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 10.693 -24.844 -0.897 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 9.312 -25.392 -1.719 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.644 -24.807 -2.594 1.00 45.31 H new ATOM 340 N CYS A 24 10.471 -19.334 -5.270 1.00 62.15 N ATOM 341 CA CYS A 24 11.649 -18.702 -5.851 1.00 54.24 C ATOM 342 C CYS A 24 12.687 -19.749 -6.247 1.00 11.13 C ATOM 343 O CYS A 24 13.418 -20.265 -5.402 1.00 75.22 O ATOM 344 CB CYS A 24 12.262 -17.710 -4.862 1.00 41.15 C ATOM 345 SG CYS A 24 13.252 -16.396 -5.643 1.00 25.54 S ATOM 0 H CYS A 24 10.249 -19.023 -4.324 1.00 62.15 H new ATOM 0 HA CYS A 24 11.338 -18.165 -6.747 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.462 -17.251 -4.282 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.892 -18.256 -4.160 1.00 41.15 H new ATOM 350 N SER A 25 12.745 -20.056 -7.539 1.00 32.52 N ATOM 351 CA SER A 25 13.691 -21.043 -8.048 1.00 1.12 C ATOM 352 C SER A 25 15.108 -20.477 -8.070 1.00 34.44 C ATOM 353 O SER A 25 15.412 -19.561 -8.833 1.00 4.33 O ATOM 354 CB SER A 25 13.287 -21.489 -9.454 1.00 12.42 C ATOM 355 OG SER A 25 14.245 -22.378 -10.002 1.00 23.12 O ATOM 0 H SER A 25 12.149 -19.636 -8.252 1.00 32.52 H new ATOM 0 HA SER A 25 13.673 -21.905 -7.381 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.313 -21.976 -9.418 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.184 -20.617 -10.100 1.00 12.42 H new ATOM 0 HG SER A 25 13.963 -22.650 -10.900 1.00 23.12 H new ATOM 361 N SER A 26 15.972 -21.030 -7.223 1.00 52.34 N ATOM 362 CA SER A 26 17.356 -20.579 -7.141 1.00 21.21 C ATOM 363 C SER A 26 18.132 -20.976 -8.394 1.00 34.35 C ATOM 364 O SER A 26 19.210 -20.445 -8.665 1.00 13.44 O ATOM 365 CB SER A 26 18.033 -21.165 -5.901 1.00 74.32 C ATOM 366 OG SER A 26 17.099 -21.357 -4.853 1.00 45.15 O ATOM 0 H SER A 26 15.737 -21.790 -6.585 1.00 52.34 H new ATOM 0 HA SER A 26 17.354 -19.492 -7.065 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.501 -22.116 -6.154 1.00 74.32 H new ATOM 0 HB3 SER A 26 18.827 -20.498 -5.567 1.00 74.32 H new ATOM 0 HG SER A 26 17.556 -21.734 -4.072 1.00 45.15 H new ATOM 372 N LYS A 27 17.577 -21.913 -9.153 1.00 3.33 N ATOM 373 CA LYS A 27 18.214 -22.383 -10.378 1.00 11.51 C ATOM 374 C LYS A 27 18.307 -21.261 -11.407 1.00 70.43 C ATOM 375 O LYS A 27 19.399 -20.899 -11.848 1.00 4.43 O ATOM 376 CB LYS A 27 17.434 -23.562 -10.963 1.00 73.31 C ATOM 377 CG LYS A 27 17.960 -24.917 -10.523 1.00 63.31 C ATOM 378 CD LYS A 27 17.458 -25.288 -9.138 1.00 11.12 C ATOM 379 CE LYS A 27 18.422 -24.829 -8.055 1.00 54.41 C ATOM 380 NZ LYS A 27 18.403 -25.736 -6.874 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.686 -22.363 -8.942 1.00 3.33 H new ATOM 0 HA LYS A 27 19.224 -22.710 -10.130 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.388 -23.475 -10.671 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.467 -23.505 -12.051 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.650 -25.678 -11.239 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.050 -24.903 -10.524 1.00 63.31 H new ATOM 0 HD2 LYS A 27 16.480 -24.837 -8.971 1.00 11.12 H new ATOM 0 HD3 LYS A 27 17.326 -26.368 -9.075 1.00 11.12 H new ATOM 0 HE2 LYS A 27 19.432 -24.785 -8.463 1.00 54.41 H new ATOM 0 HE3 LYS A 27 18.161 -23.818 -7.741 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 19.073 -25.389 -6.159 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 17.445 -25.759 -6.469 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 18.677 -26.695 -7.168 1.00 44.32 H new ATOM 394 N ASP A 28 17.158 -20.713 -11.785 1.00 70.12 N ATOM 395 CA ASP A 28 17.110 -19.630 -12.760 1.00 12.34 C ATOM 396 C ASP A 28 16.838 -18.295 -12.076 1.00 30.23 C ATOM 397 O ASP A 28 16.571 -17.290 -12.737 1.00 2.20 O ATOM 398 CB ASP A 28 16.035 -19.908 -13.811 1.00 23.31 C ATOM 399 CG ASP A 28 16.623 -20.237 -15.169 1.00 63.22 C ATOM 400 OD1 ASP A 28 16.832 -19.301 -15.967 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.874 -21.432 -15.433 1.00 74.32 O1- ATOM 0 H ASP A 28 16.246 -21.001 -11.431 1.00 70.12 H new ATOM 0 HA ASP A 28 18.081 -19.574 -13.252 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.412 -20.738 -13.478 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.385 -19.037 -13.901 1.00 23.31 H new ATOM 406 N LEU A 29 16.905 -18.290 -10.749 1.00 12.24 N ATOM 407 CA LEU A 29 16.664 -17.078 -9.975 1.00 14.53 C ATOM 408 C LEU A 29 15.344 -16.428 -10.379 1.00 31.13 C ATOM 409 O LEU A 29 15.253 -15.205 -10.488 1.00 63.14 O ATOM 410 CB LEU A 29 17.814 -16.088 -10.168 1.00 14.51 C ATOM 411 CG LEU A 29 19.206 -16.595 -9.791 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.279 -15.666 -10.337 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.333 -16.731 -8.281 1.00 71.40 C ATOM 0 H LEU A 29 17.124 -19.112 -10.187 1.00 12.24 H new ATOM 0 HA LEU A 29 16.605 -17.354 -8.922 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.832 -15.782 -11.214 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.602 -15.196 -9.578 1.00 14.51 H new ATOM 0 HG LEU A 29 19.346 -17.579 -10.237 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.263 -16.043 -10.059 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.202 -15.620 -11.423 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.142 -14.668 -9.921 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.330 -17.093 -8.031 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.172 -15.760 -7.813 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.588 -17.438 -7.915 1.00 71.40 H new ATOM 425 N TRP A 30 14.326 -17.251 -10.594 1.00 32.21 N ATOM 426 CA TRP A 30 13.011 -16.756 -10.984 1.00 53.11 C ATOM 427 C TRP A 30 11.912 -17.430 -10.170 1.00 14.33 C ATOM 428 O TRP A 30 12.053 -18.579 -9.749 1.00 3.31 O ATOM 429 CB TRP A 30 12.775 -16.993 -12.477 1.00 44.30 C ATOM 430 CG TRP A 30 12.443 -18.416 -12.806 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.161 -19.526 -12.466 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.308 -18.882 -13.546 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.543 -20.654 -12.948 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.403 -20.286 -13.613 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.220 -18.250 -14.154 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.452 -21.065 -14.266 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.277 -19.025 -14.802 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.397 -20.421 -14.853 1.00 2.33 C ATOM 0 H TRP A 30 14.385 -18.265 -10.505 1.00 32.21 H new ATOM 0 HA TRP A 30 12.980 -15.685 -10.784 1.00 53.11 H new ATOM 0 HB2 TRP A 30 11.963 -16.350 -12.816 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.667 -16.698 -13.030 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.081 -19.518 -11.900 1.00 70.05 H new ATOM 0 HE1 TRP A 30 12.878 -21.610 -12.830 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.118 -17.175 -14.118 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.544 -22.140 -14.308 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.433 -18.547 -15.277 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.642 -20.999 -15.365 1.00 2.33 H new ATOM 449 N CYS A 31 10.818 -16.710 -9.949 1.00 52.24 N ATOM 450 CA CYS A 31 9.695 -17.238 -9.185 1.00 15.54 C ATOM 451 C CYS A 31 8.991 -18.354 -9.953 1.00 65.10 C ATOM 452 O CYS A 31 8.334 -18.108 -10.965 1.00 65.15 O ATOM 453 CB CYS A 31 8.700 -16.122 -8.862 1.00 31.53 C ATOM 454 SG CYS A 31 9.469 -14.610 -8.196 1.00 20.04 S ATOM 0 H CYS A 31 10.685 -15.758 -10.289 1.00 52.24 H new ATOM 0 HA CYS A 31 10.084 -17.650 -8.254 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.149 -15.868 -9.767 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.973 -16.495 -8.141 1.00 31.53 H new ATOM 459 N LYS A 32 9.133 -19.581 -9.465 1.00 72.54 N ATOM 460 CA LYS A 32 8.511 -20.736 -10.102 1.00 32.34 C ATOM 461 C LYS A 32 7.117 -20.985 -9.535 1.00 33.23 C ATOM 462 O LYS A 32 6.722 -20.374 -8.542 1.00 31.12 O ATOM 463 CB LYS A 32 9.381 -21.980 -9.910 1.00 55.02 C ATOM 464 CG LYS A 32 10.333 -22.240 -11.065 1.00 75.53 C ATOM 465 CD LYS A 32 10.940 -23.631 -10.985 1.00 62.23 C ATOM 466 CE LYS A 32 10.042 -24.669 -11.641 1.00 11.23 C ATOM 467 NZ LYS A 32 10.271 -24.753 -13.110 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.674 -19.802 -8.629 1.00 72.54 H new ATOM 0 HA LYS A 32 8.418 -20.526 -11.168 1.00 32.34 H new ATOM 0 HB2 LYS A 32 9.958 -21.871 -8.992 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.735 -22.848 -9.780 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.800 -22.128 -12.009 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.128 -21.494 -11.058 1.00 75.53 H new ATOM 0 HD2 LYS A 32 11.915 -23.632 -11.472 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.104 -23.898 -9.941 1.00 62.23 H new ATOM 0 HE2 LYS A 32 10.224 -25.644 -11.189 1.00 11.23 H new ATOM 0 HE3 LYS A 32 8.998 -24.419 -11.450 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 9.756 -25.570 -13.496 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 9.930 -23.882 -13.565 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.288 -24.866 -13.297 1.00 60.44 H new ATOM 481 N TYR A 33 6.378 -21.887 -10.170 1.00 42.53 N ATOM 482 CA TYR A 33 5.027 -22.215 -9.729 1.00 13.01 C ATOM 483 C TYR A 33 5.059 -23.209 -8.572 1.00 25.31 C ATOM 484 O TYR A 33 5.782 -24.205 -8.612 1.00 63.32 O ATOM 485 CB TYR A 33 4.216 -22.795 -10.890 1.00 71.53 C ATOM 486 CG TYR A 33 4.683 -24.163 -11.333 1.00 65.34 C ATOM 487 CD1 TYR A 33 4.091 -25.316 -10.836 1.00 51.22 C ATOM 488 CD2 TYR A 33 5.718 -24.301 -12.251 1.00 3.42 C ATOM 489 CE1 TYR A 33 4.514 -26.567 -11.237 1.00 54.04 C ATOM 490 CE2 TYR A 33 6.149 -25.549 -12.658 1.00 30.42 C ATOM 491 CZ TYR A 33 5.543 -26.679 -12.148 1.00 65.33 C ATOM 492 OH TYR A 33 5.969 -27.925 -12.552 1.00 74.12 O ATOM 0 H TYR A 33 6.691 -22.404 -10.992 1.00 42.53 H new ATOM 0 HA TYR A 33 4.551 -21.297 -9.384 1.00 13.01 H new ATOM 0 HB2 TYR A 33 3.168 -22.856 -10.595 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.269 -22.111 -11.737 1.00 71.53 H new ATOM 0 HD1 TYR A 33 3.285 -25.233 -10.122 1.00 51.22 H new ATOM 0 HD2 TYR A 33 6.193 -23.418 -12.653 1.00 3.42 H new ATOM 0 HE1 TYR A 33 4.042 -27.453 -10.840 1.00 54.04 H new ATOM 0 HE2 TYR A 33 6.955 -25.640 -13.371 1.00 30.42 H new ATOM 0 HH TYR A 33 6.700 -27.827 -13.197 1.00 74.12 H new ATOM 502 N LYS A 34 4.269 -22.930 -7.541 1.00 22.44 N ATOM 503 CA LYS A 34 4.203 -23.798 -6.370 1.00 71.11 C ATOM 504 C LYS A 34 3.208 -24.932 -6.591 1.00 61.33 C ATOM 505 O LYS A 34 3.325 -25.999 -5.986 1.00 34.10 O ATOM 506 CB LYS A 34 3.807 -22.991 -5.133 1.00 63.35 C ATOM 507 CG LYS A 34 4.413 -23.517 -3.844 1.00 74.42 C ATOM 508 CD LYS A 34 3.515 -23.236 -2.650 1.00 23.11 C ATOM 509 CE LYS A 34 4.021 -23.933 -1.396 1.00 40.44 C ATOM 510 NZ LYS A 34 5.233 -23.269 -0.843 1.00 14.12 N1+ ATOM 0 H LYS A 34 3.665 -22.109 -7.492 1.00 22.44 H new ATOM 0 HA LYS A 34 5.191 -24.230 -6.212 1.00 71.11 H new ATOM 0 HB2 LYS A 34 4.114 -21.954 -5.272 1.00 63.35 H new ATOM 0 HB3 LYS A 34 2.721 -22.992 -5.041 1.00 63.35 H new ATOM 0 HG2 LYS A 34 4.579 -24.591 -3.931 1.00 74.42 H new ATOM 0 HG3 LYS A 34 5.387 -23.055 -3.684 1.00 74.42 H new ATOM 0 HD2 LYS A 34 3.466 -22.161 -2.475 1.00 23.11 H new ATOM 0 HD3 LYS A 34 2.501 -23.570 -2.869 1.00 23.11 H new ATOM 0 HE2 LYS A 34 3.234 -23.939 -0.642 1.00 40.44 H new ATOM 0 HE3 LYS A 34 4.250 -24.973 -1.626 1.00 40.44 H new ATOM 0 HZ1 LYS A 34 5.546 -23.774 0.011 1.00 14.12 H new ATOM 0 HZ2 LYS A 34 5.992 -23.285 -1.553 1.00 14.12 H new ATOM 0 HZ3 LYS A 34 5.008 -22.283 -0.599 1.00 14.12 H new ATOM 524 N ILE A 35 2.230 -24.696 -7.459 1.00 74.33 N ATOM 525 CA ILE A 35 1.216 -25.699 -7.759 1.00 41.21 C ATOM 526 C ILE A 35 1.856 -27.031 -8.135 1.00 13.22 C ATOM 527 O ILE A 35 2.907 -27.068 -8.773 1.00 64.34 O ATOM 528 CB ILE A 35 0.295 -25.243 -8.906 1.00 4.04 C ATOM 529 CG1 ILE A 35 -0.371 -23.911 -8.555 1.00 51.21 C ATOM 530 CG2 ILE A 35 -0.754 -26.306 -9.197 1.00 50.14 C ATOM 531 CD1 ILE A 35 -1.222 -23.349 -9.672 1.00 21.34 C ATOM 0 H ILE A 35 2.118 -23.819 -7.967 1.00 74.33 H new ATOM 0 HA ILE A 35 0.621 -25.826 -6.855 1.00 41.21 H new ATOM 0 HB ILE A 35 0.898 -25.101 -9.803 1.00 4.04 H new ATOM 0 HG12 ILE A 35 -0.992 -24.046 -7.669 1.00 51.21 H new ATOM 0 HG13 ILE A 35 0.400 -23.185 -8.296 1.00 51.21 H new ATOM 0 HG21 ILE A 35 -1.397 -25.969 -10.010 1.00 50.14 H new ATOM 0 HG22 ILE A 35 -0.261 -27.234 -9.485 1.00 50.14 H new ATOM 0 HG23 ILE A 35 -1.356 -26.477 -8.305 1.00 50.14 H new ATOM 0 HD11 ILE A 35 -1.663 -22.404 -9.353 1.00 21.34 H new ATOM 0 HD12 ILE A 35 -0.602 -23.181 -10.553 1.00 21.34 H new ATOM 0 HD13 ILE A 35 -2.015 -24.056 -9.916 1.00 21.34 H new ATOM 543 N TRP A 36 1.213 -28.123 -7.736 1.00 0.52 N ATOM 544 CA TRP A 36 1.718 -29.459 -8.034 1.00 12.24 C ATOM 545 C TRP A 36 0.692 -30.266 -8.822 1.00 54.20 C ATOM 546 O TRP A 36 0.402 -31.415 -8.488 1.00 54.23 O ATOM 547 CB TRP A 36 2.075 -30.190 -6.739 1.00 60.11 C ATOM 548 CG TRP A 36 3.415 -29.804 -6.188 1.00 60.44 C ATOM 549 CD1 TRP A 36 4.567 -29.610 -6.894 1.00 14.53 C ATOM 550 CD2 TRP A 36 3.738 -29.565 -4.814 1.00 42.44 C ATOM 551 NE1 TRP A 36 5.588 -29.266 -6.042 1.00 13.11 N ATOM 552 CE2 TRP A 36 5.106 -29.230 -4.761 1.00 53.23 C ATOM 553 CE3 TRP A 36 3.008 -29.600 -3.624 1.00 73.23 C ATOM 554 CZ2 TRP A 36 5.754 -28.934 -3.565 1.00 12.44 C ATOM 555 CZ3 TRP A 36 3.652 -29.305 -2.437 1.00 34.21 C ATOM 556 CH2 TRP A 36 5.014 -28.976 -2.415 1.00 14.31 C ATOM 0 H TRP A 36 0.342 -28.110 -7.206 1.00 0.52 H new ATOM 0 HA TRP A 36 2.615 -29.354 -8.644 1.00 12.24 H new ATOM 0 HB2 TRP A 36 1.310 -29.984 -5.991 1.00 60.11 H new ATOM 0 HB3 TRP A 36 2.061 -31.265 -6.921 1.00 60.11 H new ATOM 0 HD1 TRP A 36 4.662 -29.712 -7.965 1.00 14.53 H new ATOM 0 HE1 TRP A 36 6.550 -29.069 -6.319 1.00 13.11 H new ATOM 0 HE3 TRP A 36 1.958 -29.853 -3.631 1.00 73.23 H new ATOM 0 HZ2 TRP A 36 6.804 -28.680 -3.546 1.00 12.44 H new ATOM 0 HZ3 TRP A 36 3.096 -29.328 -1.511 1.00 34.21 H new ATOM 0 HH2 TRP A 36 5.489 -28.751 -1.471 1.00 14.31 H new TER 567 TRP A 36