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+ -101:sc= 0.0784 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -130:sc= 0 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=-0.00401 K(o=-0.004,f=-0.98) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.395 X(o=-0.39,f=-0.39) 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 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.474) USER MOD Single : A 32 LYS NZ :NH3+ 174:sc= -0.511 (180deg=-0.536) 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 0.394 -0.136 -1.370 1.00 73.34 N ATOM 2 CA SER A 1 1.232 -0.669 -2.437 1.00 52.21 C ATOM 3 C SER A 1 2.474 -1.345 -1.864 1.00 54.41 C ATOM 4 O SER A 1 2.845 -1.114 -0.713 1.00 60.45 O ATOM 5 CB SER A 1 1.643 0.447 -3.399 1.00 5.11 C ATOM 6 OG SER A 1 2.355 1.468 -2.721 1.00 61.53 O ATOM 0 H1 SER A 1 -0.403 -0.782 -1.199 1.00 73.34 H new ATOM 0 H2 SER A 1 0.957 -0.042 -0.500 1.00 73.34 H new ATOM 0 H3 SER A 1 0.029 0.797 -1.648 1.00 73.34 H new ATOM 0 HA SER A 1 0.652 -1.413 -2.983 1.00 52.21 H new ATOM 0 HB2 SER A 1 2.262 0.035 -4.196 1.00 5.11 H new ATOM 0 HB3 SER A 1 0.756 0.870 -3.871 1.00 5.11 H new ATOM 0 HG SER A 1 2.608 2.169 -3.358 1.00 61.53 H new ATOM 12 N GLU A 2 3.113 -2.181 -2.676 1.00 5.44 N ATOM 13 CA GLU A 2 4.313 -2.892 -2.250 1.00 60.51 C ATOM 14 C GLU A 2 5.344 -2.942 -3.375 1.00 23.13 C ATOM 15 O GLU A 2 5.000 -3.155 -4.537 1.00 74.25 O ATOM 16 CB GLU A 2 3.960 -4.312 -1.803 1.00 44.31 C ATOM 17 CG GLU A 2 3.155 -4.362 -0.516 1.00 5.01 C ATOM 18 CD GLU A 2 4.000 -4.087 0.713 1.00 73.52 C ATOM 19 OE1 GLU A 2 4.661 -5.026 1.201 1.00 62.05 O ATOM 20 OE2 GLU A 2 4.000 -2.931 1.185 1.00 23.02 O1- ATOM 0 H GLU A 2 2.820 -2.383 -3.632 1.00 5.44 H new ATOM 0 HA GLU A 2 4.745 -2.351 -1.408 1.00 60.51 H new ATOM 0 HB2 GLU A 2 3.394 -4.803 -2.595 1.00 44.31 H new ATOM 0 HB3 GLU A 2 4.880 -4.881 -1.669 1.00 44.31 H new ATOM 0 HG2 GLU A 2 2.348 -3.631 -0.568 1.00 5.01 H new ATOM 0 HG3 GLU A 2 2.690 -5.343 -0.421 1.00 5.01 H new ATOM 27 N ASP A 3 6.608 -2.744 -3.019 1.00 4.40 N ATOM 28 CA ASP A 3 7.690 -2.766 -3.996 1.00 2.32 C ATOM 29 C ASP A 3 8.903 -3.510 -3.448 1.00 3.43 C ATOM 30 O ASP A 3 9.613 -3.007 -2.578 1.00 43.34 O ATOM 31 CB ASP A 3 8.084 -1.341 -4.387 1.00 55.11 C ATOM 32 CG ASP A 3 9.460 -1.273 -5.020 1.00 53.10 C ATOM 33 OD1 ASP A 3 9.635 -1.837 -6.120 1.00 43.33 O ATOM 34 OD2 ASP A 3 10.362 -0.656 -4.415 1.00 15.40 O1- ATOM 0 H ASP A 3 6.909 -2.566 -2.061 1.00 4.40 H new ATOM 0 HA ASP A 3 7.334 -3.292 -4.882 1.00 2.32 H new ATOM 0 HB2 ASP A 3 7.347 -0.942 -5.084 1.00 55.11 H new ATOM 0 HB3 ASP A 3 8.063 -0.706 -3.502 1.00 55.11 H new ATOM 39 N CYS A 4 9.134 -4.714 -3.961 1.00 15.03 N ATOM 40 CA CYS A 4 10.261 -5.530 -3.523 1.00 24.40 C ATOM 41 C CYS A 4 11.183 -5.859 -4.693 1.00 61.04 C ATOM 42 O CYS A 4 10.829 -5.652 -5.855 1.00 31.30 O ATOM 43 CB CYS A 4 9.759 -6.823 -2.876 1.00 23.53 C ATOM 44 SG CYS A 4 8.489 -7.696 -3.846 1.00 51.24 S ATOM 0 H CYS A 4 8.555 -5.147 -4.681 1.00 15.03 H new ATOM 0 HA CYS A 4 10.827 -4.958 -2.788 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.606 -7.492 -2.721 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.353 -6.590 -1.892 1.00 23.53 H new ATOM 49 N LEU A 5 12.368 -6.372 -4.379 1.00 5.44 N ATOM 50 CA LEU A 5 13.341 -6.730 -5.404 1.00 45.40 C ATOM 51 C LEU A 5 13.116 -8.156 -5.896 1.00 74.35 C ATOM 52 O LEU A 5 12.742 -9.038 -5.123 1.00 34.53 O ATOM 53 CB LEU A 5 14.763 -6.586 -4.858 1.00 64.42 C ATOM 54 CG LEU A 5 15.321 -5.163 -4.806 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.640 -5.134 -4.050 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.497 -4.608 -6.211 1.00 34.22 C ATOM 0 H LEU A 5 12.677 -6.549 -3.423 1.00 5.44 H new ATOM 0 HA LEU A 5 13.210 -6.050 -6.246 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.788 -7.002 -3.851 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.429 -7.194 -5.470 1.00 64.42 H new ATOM 0 HG LEU A 5 14.608 -4.533 -4.275 1.00 22.11 H new ATOM 0 HD11 LEU A 5 17.022 -4.113 -4.023 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.484 -5.490 -3.032 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.362 -5.778 -4.552 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.895 -3.595 -6.155 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.190 -5.239 -6.768 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.533 -4.591 -6.719 1.00 34.22 H new ATOM 68 N GLY A 6 13.350 -8.377 -7.186 1.00 43.11 N ATOM 69 CA GLY A 6 13.168 -9.698 -7.757 1.00 71.22 C ATOM 70 C GLY A 6 14.375 -10.591 -7.548 1.00 54.34 C ATOM 71 O GLY A 6 15.282 -10.252 -6.789 1.00 31.32 O ATOM 0 H GLY A 6 13.662 -7.664 -7.846 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.291 -10.166 -7.309 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.969 -9.605 -8.825 1.00 71.22 H new ATOM 75 N ALA A 7 14.385 -11.737 -8.220 1.00 64.43 N ATOM 76 CA ALA A 7 15.490 -12.682 -8.104 1.00 33.11 C ATOM 77 C ALA A 7 16.731 -12.165 -8.824 1.00 0.15 C ATOM 78 O ALA A 7 16.633 -11.522 -9.870 1.00 31.34 O ATOM 79 CB ALA A 7 15.084 -14.040 -8.657 1.00 5.04 C ATOM 0 H ALA A 7 13.640 -12.034 -8.851 1.00 64.43 H new ATOM 0 HA ALA A 7 15.733 -12.791 -7.047 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.918 -14.735 -8.564 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.230 -14.421 -8.096 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.812 -13.938 -9.708 1.00 5.04 H new ATOM 85 N PHE A 8 17.900 -12.449 -8.257 1.00 61.13 N ATOM 86 CA PHE A 8 19.160 -12.012 -8.845 1.00 53.23 C ATOM 87 C PHE A 8 19.240 -10.489 -8.889 1.00 53.41 C ATOM 88 O PHE A 8 20.007 -9.920 -9.667 1.00 72.43 O ATOM 89 CB PHE A 8 19.317 -12.584 -10.254 1.00 12.21 C ATOM 90 CG PHE A 8 18.960 -14.040 -10.353 1.00 51.33 C ATOM 91 CD1 PHE A 8 17.703 -14.432 -10.784 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.883 -15.017 -10.017 1.00 3.32 C ATOM 93 CE1 PHE A 8 17.373 -15.770 -10.874 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.559 -16.358 -10.106 1.00 52.11 C ATOM 95 CZ PHE A 8 18.302 -16.735 -10.537 1.00 0.23 C ATOM 0 H PHE A 8 18.000 -12.980 -7.392 1.00 61.13 H new ATOM 0 HA PHE A 8 19.972 -12.383 -8.219 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.688 -12.016 -10.940 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.348 -12.448 -10.580 1.00 12.21 H new ATOM 0 HD1 PHE A 8 16.973 -13.683 -11.053 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.868 -14.727 -9.681 1.00 3.32 H new ATOM 0 HE1 PHE A 8 16.388 -16.062 -11.208 1.00 73.43 H new ATOM 0 HE2 PHE A 8 20.287 -17.109 -9.839 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.046 -17.782 -10.610 1.00 0.23 H new ATOM 105 N SER A 9 18.442 -9.836 -8.052 1.00 22.20 N ATOM 106 CA SER A 9 18.418 -8.379 -7.998 1.00 51.31 C ATOM 107 C SER A 9 19.479 -7.852 -7.036 1.00 74.03 C ATOM 108 O SER A 9 19.827 -8.513 -6.058 1.00 32.23 O ATOM 109 CB SER A 9 17.035 -7.885 -7.569 1.00 64.22 C ATOM 110 OG SER A 9 16.060 -8.177 -8.555 1.00 3.42 O ATOM 0 H SER A 9 17.803 -10.293 -7.401 1.00 22.20 H new ATOM 0 HA SER A 9 18.638 -8.001 -8.996 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.754 -8.354 -6.626 1.00 64.22 H new ATOM 0 HB3 SER A 9 17.068 -6.810 -7.393 1.00 64.22 H new ATOM 0 HG SER A 9 15.543 -7.369 -8.753 1.00 3.42 H new ATOM 116 N ARG A 10 19.990 -6.659 -7.323 1.00 21.50 N ATOM 117 CA ARG A 10 21.012 -6.044 -6.486 1.00 1.45 C ATOM 118 C ARG A 10 20.500 -5.845 -5.062 1.00 4.24 C ATOM 119 O ARG A 10 19.423 -5.288 -4.850 1.00 51.14 O ATOM 120 CB ARG A 10 21.445 -4.701 -7.077 1.00 63.24 C ATOM 121 CG ARG A 10 22.616 -4.064 -6.346 1.00 34.44 C ATOM 122 CD ARG A 10 23.094 -2.804 -7.052 1.00 13.15 C ATOM 123 NE ARG A 10 24.491 -2.504 -6.750 1.00 71.02 N ATOM 124 CZ ARG A 10 25.194 -1.569 -7.379 1.00 12.44 C ATOM 125 NH1 ARG A 10 24.633 -0.846 -8.339 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 26.460 -1.355 -7.048 1.00 4.11 N ATOM 0 H ARG A 10 19.712 -6.099 -8.129 1.00 21.50 H new ATOM 0 HA ARG A 10 21.872 -6.713 -6.454 1.00 1.45 H new ATOM 0 HB2 ARG A 10 21.715 -4.844 -8.123 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.598 -4.015 -7.057 1.00 63.24 H new ATOM 0 HG2 ARG A 10 22.321 -3.821 -5.325 1.00 34.44 H new ATOM 0 HG3 ARG A 10 23.437 -4.778 -6.279 1.00 34.44 H new ATOM 0 HD2 ARG A 10 22.974 -2.924 -8.129 1.00 13.15 H new ATOM 0 HD3 ARG A 10 22.470 -1.962 -6.753 1.00 13.15 H new ATOM 0 HE ARG A 10 24.952 -3.042 -6.016 1.00 71.02 H new ATOM 0 HH11 ARG A 10 23.659 -1.007 -8.596 1.00 64.32 H new ATOM 0 HH12 ARG A 10 25.175 -0.129 -8.820 1.00 64.32 H new ATOM 0 HH21 ARG A 10 26.895 -1.909 -6.310 1.00 4.11 H new ATOM 0 HH22 ARG A 10 26.999 -0.637 -7.532 1.00 4.11 H new ATOM 140 N CYS A 11 21.281 -6.304 -4.089 1.00 2.53 N ATOM 141 CA CYS A 11 20.908 -6.178 -2.686 1.00 12.20 C ATOM 142 C CYS A 11 22.096 -6.485 -1.777 1.00 32.42 C ATOM 143 O CYS A 11 23.061 -7.122 -2.196 1.00 2.01 O ATOM 144 CB CYS A 11 19.745 -7.118 -2.358 1.00 35.01 C ATOM 145 SG CYS A 11 20.208 -8.879 -2.302 1.00 42.22 S ATOM 0 H CYS A 11 22.176 -6.767 -4.247 1.00 2.53 H new ATOM 0 HA CYS A 11 20.595 -5.149 -2.511 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.322 -6.833 -1.395 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.961 -6.983 -3.103 1.00 35.01 H new ATOM 150 N SER A 12 22.016 -6.025 -0.532 1.00 44.13 N ATOM 151 CA SER A 12 23.085 -6.246 0.434 1.00 23.44 C ATOM 152 C SER A 12 22.619 -7.167 1.558 1.00 50.32 C ATOM 153 O SER A 12 21.425 -7.339 1.798 1.00 64.41 O ATOM 154 CB SER A 12 23.560 -4.913 1.014 1.00 4.52 C ATOM 155 OG SER A 12 24.570 -4.335 0.205 1.00 71.50 O ATOM 0 H SER A 12 21.222 -5.497 -0.169 1.00 44.13 H new ATOM 0 HA SER A 12 23.916 -6.725 -0.083 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.717 -4.227 1.094 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.942 -5.068 2.023 1.00 4.52 H new ATOM 0 HG SER A 12 24.855 -3.483 0.597 1.00 71.50 H new ATOM 161 N PRO A 13 23.585 -7.772 2.265 1.00 32.44 N ATOM 162 CA PRO A 13 23.300 -8.685 3.375 1.00 4.52 C ATOM 163 C PRO A 13 22.731 -7.959 4.590 1.00 24.03 C ATOM 164 O PRO A 13 21.923 -8.513 5.335 1.00 34.20 O ATOM 165 CB PRO A 13 24.670 -9.284 3.703 1.00 1.50 C ATOM 166 CG PRO A 13 25.650 -8.263 3.239 1.00 21.34 C ATOM 167 CD PRO A 13 25.031 -7.612 2.033 1.00 13.32 C ATOM 0 HA PRO A 13 22.548 -9.428 3.109 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.773 -9.475 4.771 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.818 -10.236 3.193 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.848 -7.529 4.020 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.604 -8.725 2.986 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.312 -6.562 1.954 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.346 -8.096 1.109 1.00 13.32 H new ATOM 175 N LYS A 14 23.158 -6.716 4.784 1.00 41.42 N ATOM 176 CA LYS A 14 22.690 -5.912 5.907 1.00 5.21 C ATOM 177 C LYS A 14 21.387 -5.200 5.561 1.00 64.44 C ATOM 178 O LYS A 14 20.500 -5.064 6.403 1.00 61.31 O ATOM 179 CB LYS A 14 23.753 -4.888 6.307 1.00 12.11 C ATOM 180 CG LYS A 14 23.681 -4.471 7.765 1.00 71.10 C ATOM 181 CD LYS A 14 22.628 -3.398 7.987 1.00 64.24 C ATOM 182 CE LYS A 14 22.878 -2.630 9.276 1.00 1.43 C ATOM 183 NZ LYS A 14 21.668 -1.888 9.723 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.828 -6.243 4.178 1.00 41.42 H new ATOM 0 HA LYS A 14 22.506 -6.581 6.748 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.740 -5.305 6.106 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.647 -4.003 5.680 1.00 12.11 H new ATOM 0 HG2 LYS A 14 23.452 -5.340 8.382 1.00 71.10 H new ATOM 0 HG3 LYS A 14 24.654 -4.099 8.087 1.00 71.10 H new ATOM 0 HD2 LYS A 14 22.628 -2.707 7.144 1.00 64.24 H new ATOM 0 HD3 LYS A 14 21.640 -3.858 8.022 1.00 64.24 H new ATOM 0 HE2 LYS A 14 23.188 -3.324 10.058 1.00 1.43 H new ATOM 0 HE3 LYS A 14 23.700 -1.929 9.128 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 21.879 -1.378 10.604 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 21.387 -1.208 8.988 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 20.891 -2.559 9.889 1.00 63.32 H new ATOM 197 N ASN A 15 21.278 -4.747 4.316 1.00 2.35 N ATOM 198 CA ASN A 15 20.082 -4.050 3.858 1.00 32.43 C ATOM 199 C ASN A 15 19.315 -4.892 2.843 1.00 2.33 C ATOM 200 O ASN A 15 18.780 -4.370 1.865 1.00 70.43 O ATOM 201 CB ASN A 15 20.458 -2.702 3.240 1.00 44.44 C ATOM 202 CG ASN A 15 20.979 -1.718 4.269 1.00 61.40 C ATOM 203 OD1 ASN A 15 20.587 -1.756 5.435 1.00 20.01 O ATOM 204 ND2 ASN A 15 21.871 -0.831 3.841 1.00 61.41 N ATOM 0 H ASN A 15 22.004 -4.850 3.607 1.00 2.35 H new ATOM 0 HA ASN A 15 19.438 -3.880 4.721 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.217 -2.856 2.473 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.585 -2.277 2.744 1.00 44.44 H new ATOM 0 HD21 ASN A 15 22.259 -0.145 4.488 1.00 61.41 H new ATOM 0 HD22 ASN A 15 22.168 -0.836 2.865 1.00 61.41 H new ATOM 211 N ASP A 16 19.264 -6.197 3.083 1.00 23.54 N ATOM 212 CA ASP A 16 18.562 -7.113 2.192 1.00 0.22 C ATOM 213 C ASP A 16 17.092 -6.726 2.065 1.00 55.13 C ATOM 214 O ASP A 16 16.302 -6.934 2.985 1.00 12.30 O ATOM 215 CB ASP A 16 18.681 -8.549 2.702 1.00 1.04 C ATOM 216 CG ASP A 16 17.590 -9.449 2.160 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.103 -10.314 2.917 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.224 -9.291 0.976 1.00 74.24 O1- ATOM 0 H ASP A 16 19.701 -6.645 3.888 1.00 23.54 H new ATOM 0 HA ASP A 16 19.024 -7.047 1.207 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.654 -8.952 2.420 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.640 -8.549 3.791 1.00 1.04 H new ATOM 223 N LYS A 17 16.732 -6.160 0.917 1.00 65.31 N ATOM 224 CA LYS A 17 15.356 -5.743 0.668 1.00 64.42 C ATOM 225 C LYS A 17 14.784 -6.458 -0.552 1.00 34.21 C ATOM 226 O LYS A 17 14.551 -5.842 -1.592 1.00 64.44 O ATOM 227 CB LYS A 17 15.290 -4.228 0.462 1.00 0.12 C ATOM 228 CG LYS A 17 13.929 -3.631 0.772 1.00 64.12 C ATOM 229 CD LYS A 17 13.760 -2.265 0.128 1.00 20.23 C ATOM 230 CE LYS A 17 14.751 -1.258 0.690 1.00 73.15 C ATOM 231 NZ LYS A 17 14.522 0.109 0.143 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.374 -5.980 0.145 1.00 65.31 H new ATOM 0 HA LYS A 17 14.758 -6.011 1.539 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.039 -3.751 1.094 1.00 0.12 H new ATOM 0 HB3 LYS A 17 15.551 -3.999 -0.571 1.00 0.12 H new ATOM 0 HG2 LYS A 17 13.147 -4.301 0.416 1.00 64.12 H new ATOM 0 HG3 LYS A 17 13.806 -3.543 1.852 1.00 64.12 H new ATOM 0 HD2 LYS A 17 13.898 -2.350 -0.950 1.00 20.23 H new ATOM 0 HD3 LYS A 17 12.744 -1.907 0.292 1.00 20.23 H new ATOM 0 HE2 LYS A 17 14.667 -1.233 1.777 1.00 73.15 H new ATOM 0 HE3 LYS A 17 15.766 -1.578 0.456 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 15.217 0.767 0.550 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 14.627 0.091 -0.892 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 13.562 0.425 0.388 1.00 54.54 H new ATOM 245 N CYS A 18 14.559 -7.761 -0.416 1.00 52.13 N ATOM 246 CA CYS A 18 14.013 -8.560 -1.506 1.00 72.21 C ATOM 247 C CYS A 18 12.688 -9.201 -1.100 1.00 34.33 C ATOM 248 O CYS A 18 12.400 -9.358 0.086 1.00 62.51 O ATOM 249 CB CYS A 18 15.009 -9.643 -1.922 1.00 73.01 C ATOM 250 SG CYS A 18 16.617 -8.997 -2.486 1.00 71.41 S ATOM 0 H CYS A 18 14.747 -8.285 0.438 1.00 52.13 H new ATOM 0 HA CYS A 18 13.832 -7.898 -2.353 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.174 -10.313 -1.078 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.568 -10.239 -2.721 1.00 73.01 H new ATOM 255 N CYS A 19 11.887 -9.570 -2.093 1.00 63.21 N ATOM 256 CA CYS A 19 10.593 -10.194 -1.842 1.00 44.14 C ATOM 257 C CYS A 19 10.722 -11.318 -0.817 1.00 14.12 C ATOM 258 O CYS A 19 11.815 -11.805 -0.527 1.00 31.31 O ATOM 259 CB CYS A 19 10.006 -10.742 -3.144 1.00 3.51 C ATOM 260 SG CYS A 19 8.803 -9.630 -3.942 1.00 44.04 S ATOM 0 H CYS A 19 12.111 -9.448 -3.081 1.00 63.21 H new ATOM 0 HA CYS A 19 9.923 -9.434 -1.441 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.820 -10.941 -3.842 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.522 -11.697 -2.939 1.00 3.51 H new ATOM 265 N PRO A 20 9.579 -11.739 -0.254 1.00 65.15 N ATOM 266 CA PRO A 20 9.537 -12.810 0.746 1.00 40.34 C ATOM 267 C PRO A 20 9.861 -14.175 0.148 1.00 73.01 C ATOM 268 O PRO A 20 9.823 -14.355 -1.069 1.00 33.22 O ATOM 269 CB PRO A 20 8.090 -12.773 1.243 1.00 54.43 C ATOM 270 CG PRO A 20 7.317 -12.183 0.115 1.00 61.04 C ATOM 271 CD PRO A 20 8.240 -11.203 -0.552 1.00 23.22 C ATOM 0 HA PRO A 20 10.277 -12.663 1.533 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.730 -13.772 1.489 1.00 54.43 H new ATOM 0 HB3 PRO A 20 7.997 -12.169 2.146 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.997 -12.955 -0.584 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.416 -11.687 0.477 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.059 -11.147 -1.625 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.112 -10.196 -0.154 1.00 23.22 H new ATOM 279 N ASN A 21 10.178 -15.134 1.012 1.00 13.42 N ATOM 280 CA ASN A 21 10.509 -16.483 0.568 1.00 73.53 C ATOM 281 C ASN A 21 11.819 -16.494 -0.213 1.00 64.44 C ATOM 282 O ASN A 21 12.104 -17.433 -0.956 1.00 42.22 O ATOM 283 CB ASN A 21 9.381 -17.047 -0.299 1.00 30.11 C ATOM 284 CG ASN A 21 8.008 -16.647 0.206 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.651 -16.922 1.351 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.231 -15.994 -0.650 1.00 51.34 N ATOM 0 H ASN A 21 10.213 -15.002 2.023 1.00 13.42 H new ATOM 0 HA ASN A 21 10.629 -17.110 1.452 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.504 -16.697 -1.324 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.454 -18.134 -0.323 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.296 -15.699 -0.368 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.569 -15.787 -1.590 1.00 51.34 H new ATOM 293 N TYR A 22 12.613 -15.443 -0.039 1.00 12.41 N ATOM 294 CA TYR A 22 13.893 -15.330 -0.729 1.00 11.44 C ATOM 295 C TYR A 22 15.038 -15.192 0.269 1.00 73.44 C ATOM 296 O TYR A 22 14.835 -15.263 1.482 1.00 50.23 O ATOM 297 CB TYR A 22 13.881 -14.129 -1.677 1.00 14.02 C ATOM 298 CG TYR A 22 13.097 -14.369 -2.947 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.825 -13.837 -3.114 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.630 -15.129 -3.981 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.105 -14.054 -4.272 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.917 -15.351 -5.145 1.00 52.44 C ATOM 303 CZ TYR A 22 11.656 -14.811 -5.285 1.00 22.05 C ATOM 304 OH TYR A 22 10.943 -15.029 -6.442 1.00 65.51 O ATOM 0 H TYR A 22 12.393 -14.658 0.574 1.00 12.41 H new ATOM 0 HA TYR A 22 14.047 -16.240 -1.308 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.459 -13.270 -1.156 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.908 -13.871 -1.937 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.391 -13.243 -2.324 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.617 -15.553 -3.874 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.116 -13.634 -4.384 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.345 -15.944 -5.940 1.00 52.44 H new ATOM 0 HH TYR A 22 11.474 -15.580 -7.054 1.00 65.51 H new ATOM 314 N LYS A 23 16.246 -14.993 -0.249 1.00 21.22 N ATOM 315 CA LYS A 23 17.426 -14.843 0.593 1.00 43.42 C ATOM 316 C LYS A 23 18.493 -14.007 -0.107 1.00 72.43 C ATOM 317 O LYS A 23 18.660 -14.090 -1.325 1.00 20.52 O ATOM 318 CB LYS A 23 17.996 -16.216 0.957 1.00 11.31 C ATOM 319 CG LYS A 23 17.522 -16.734 2.303 1.00 33.23 C ATOM 320 CD LYS A 23 18.030 -15.868 3.445 1.00 41.41 C ATOM 321 CE LYS A 23 17.989 -16.613 4.770 1.00 31.43 C ATOM 322 NZ LYS A 23 16.598 -16.764 5.279 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.433 -14.932 -1.250 1.00 21.22 H new ATOM 0 HA LYS A 23 17.127 -14.327 1.505 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.718 -16.932 0.183 1.00 11.31 H new ATOM 0 HB3 LYS A 23 19.084 -16.158 0.962 1.00 11.31 H new ATOM 0 HG2 LYS A 23 16.432 -16.759 2.321 1.00 33.23 H new ATOM 0 HG3 LYS A 23 17.867 -17.759 2.441 1.00 33.23 H new ATOM 0 HD2 LYS A 23 19.052 -15.551 3.236 1.00 41.41 H new ATOM 0 HD3 LYS A 23 17.424 -14.965 3.515 1.00 41.41 H new ATOM 0 HE2 LYS A 23 18.439 -17.598 4.647 1.00 31.43 H new ATOM 0 HE3 LYS A 23 18.589 -16.078 5.506 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 16.613 -17.277 6.184 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 16.176 -15.824 5.421 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 16.032 -17.297 4.588 1.00 23.23 H new ATOM 336 N CYS A 24 19.212 -13.202 0.668 1.00 63.23 N ATOM 337 CA CYS A 24 20.262 -12.353 0.122 1.00 2.45 C ATOM 338 C CYS A 24 21.638 -12.824 0.583 1.00 24.42 C ATOM 339 O CYS A 24 22.029 -12.605 1.730 1.00 51.04 O ATOM 340 CB CYS A 24 20.041 -10.898 0.543 1.00 55.41 C ATOM 341 SG CYS A 24 20.916 -9.683 -0.493 1.00 21.31 S ATOM 0 H CYS A 24 19.086 -13.120 1.677 1.00 63.23 H new ATOM 0 HA CYS A 24 20.220 -12.420 -0.965 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.973 -10.681 0.515 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.364 -10.777 1.577 1.00 55.41 H new ATOM 346 N SER A 25 22.368 -13.471 -0.318 1.00 31.33 N ATOM 347 CA SER A 25 23.700 -13.977 -0.003 1.00 72.03 C ATOM 348 C SER A 25 24.768 -12.938 -0.330 1.00 5.10 C ATOM 349 O SER A 25 24.731 -12.305 -1.385 1.00 73.33 O ATOM 350 CB SER A 25 23.975 -15.268 -0.777 1.00 0.41 C ATOM 351 OG SER A 25 23.845 -16.403 0.061 1.00 20.10 O ATOM 0 H SER A 25 22.061 -13.658 -1.272 1.00 31.33 H new ATOM 0 HA SER A 25 23.738 -14.187 1.066 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.281 -15.349 -1.614 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.980 -15.236 -1.198 1.00 0.41 H new ATOM 0 HG SER A 25 24.024 -17.215 -0.458 1.00 20.10 H new ATOM 357 N SER A 26 25.718 -12.768 0.583 1.00 23.20 N ATOM 358 CA SER A 26 26.795 -11.803 0.394 1.00 12.01 C ATOM 359 C SER A 26 27.739 -12.252 -0.717 1.00 50.22 C ATOM 360 O SER A 26 28.454 -11.441 -1.306 1.00 13.35 O ATOM 361 CB SER A 26 27.576 -11.618 1.698 1.00 21.41 C ATOM 362 OG SER A 26 28.253 -12.809 2.060 1.00 74.42 O ATOM 0 H SER A 26 25.764 -13.285 1.461 1.00 23.20 H new ATOM 0 HA SER A 26 26.350 -10.851 0.106 1.00 12.01 H new ATOM 0 HB2 SER A 26 28.296 -10.808 1.583 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.893 -11.327 2.496 1.00 21.41 H new ATOM 0 HG SER A 26 28.746 -12.664 2.895 1.00 74.42 H new ATOM 368 N LYS A 27 27.735 -13.551 -0.999 1.00 53.10 N ATOM 369 CA LYS A 27 28.588 -14.110 -2.041 1.00 72.13 C ATOM 370 C LYS A 27 28.422 -13.344 -3.350 1.00 61.11 C ATOM 371 O LYS A 27 29.376 -12.758 -3.862 1.00 23.34 O ATOM 372 CB LYS A 27 28.260 -15.589 -2.258 1.00 21.54 C ATOM 373 CG LYS A 27 29.404 -16.383 -2.862 1.00 55.42 C ATOM 374 CD LYS A 27 30.510 -16.627 -1.848 1.00 31.24 C ATOM 375 CE LYS A 27 30.339 -17.966 -1.148 1.00 22.55 C ATOM 376 NZ LYS A 27 29.491 -17.852 0.070 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.150 -14.236 -0.520 1.00 53.10 H new ATOM 0 HA LYS A 27 29.624 -14.018 -1.716 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.984 -16.035 -1.303 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.390 -15.668 -2.910 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.030 -17.338 -3.231 1.00 55.42 H new ATOM 0 HG3 LYS A 27 29.808 -15.846 -3.720 1.00 55.42 H new ATOM 0 HD2 LYS A 27 31.477 -16.598 -2.349 1.00 31.24 H new ATOM 0 HD3 LYS A 27 30.510 -15.826 -1.109 1.00 31.24 H new ATOM 0 HE2 LYS A 27 29.890 -18.681 -1.837 1.00 22.55 H new ATOM 0 HE3 LYS A 27 31.318 -18.360 -0.873 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 29.666 -18.667 0.692 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 29.725 -16.974 0.575 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 28.488 -17.836 -0.205 1.00 0.24 H new ATOM 390 N ASP A 28 27.206 -13.351 -3.885 1.00 21.34 N ATOM 391 CA ASP A 28 26.916 -12.656 -5.132 1.00 70.10 C ATOM 392 C ASP A 28 26.236 -11.317 -4.862 1.00 12.41 C ATOM 393 O ASP A 28 26.141 -10.466 -5.748 1.00 75.54 O ATOM 394 CB ASP A 28 26.028 -13.521 -6.029 1.00 63.45 C ATOM 395 CG ASP A 28 26.825 -14.293 -7.061 1.00 65.25 C ATOM 396 OD1 ASP A 28 26.725 -15.537 -7.080 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.550 -13.652 -7.852 1.00 40.51 O1- ATOM 0 H ASP A 28 26.405 -13.831 -3.474 1.00 21.34 H new ATOM 0 HA ASP A 28 27.861 -12.468 -5.642 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.465 -14.221 -5.411 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.301 -12.887 -6.536 1.00 63.45 H new ATOM 402 N LEU A 29 25.764 -11.136 -3.634 1.00 23.51 N ATOM 403 CA LEU A 29 25.092 -9.901 -3.246 1.00 34.44 C ATOM 404 C LEU A 29 23.807 -9.707 -4.045 1.00 22.52 C ATOM 405 O LEU A 29 23.513 -8.604 -4.507 1.00 72.13 O ATOM 406 CB LEU A 29 26.021 -8.704 -3.454 1.00 24.32 C ATOM 407 CG LEU A 29 27.433 -8.843 -2.882 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.420 -8.015 -3.690 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.458 -8.427 -1.419 1.00 33.24 C ATOM 0 H LEU A 29 25.834 -11.829 -2.889 1.00 23.51 H new ATOM 0 HA LEU A 29 24.834 -9.973 -2.189 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.101 -8.513 -4.524 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.555 -7.826 -3.008 1.00 24.32 H new ATOM 0 HG LEU A 29 27.730 -9.890 -2.947 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.419 -8.126 -3.268 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.422 -8.359 -4.724 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.127 -6.966 -3.657 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.470 -8.532 -1.028 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.141 -7.388 -1.331 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.781 -9.063 -0.848 1.00 33.24 H new ATOM 421 N TRP A 30 23.045 -10.783 -4.201 1.00 11.11 N ATOM 422 CA TRP A 30 21.791 -10.730 -4.943 1.00 2.03 C ATOM 423 C TRP A 30 20.700 -11.517 -4.225 1.00 15.11 C ATOM 424 O TRP A 30 20.898 -11.991 -3.105 1.00 12.24 O ATOM 425 CB TRP A 30 21.986 -11.280 -6.357 1.00 73.34 C ATOM 426 CG TRP A 30 22.477 -12.695 -6.381 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.632 -13.528 -5.310 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.880 -13.443 -7.535 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.107 -14.748 -5.728 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.266 -14.721 -7.087 1.00 34.12 C ATOM 431 CE3 TRP A 30 22.951 -13.157 -8.900 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.716 -15.710 -7.958 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.398 -14.139 -9.763 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.775 -15.402 -9.291 1.00 3.11 C ATOM 0 H TRP A 30 23.273 -11.703 -3.824 1.00 11.11 H new ATOM 0 HA TRP A 30 21.480 -9.687 -5.006 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.040 -11.222 -6.895 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.696 -10.648 -6.890 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.413 -13.266 -4.285 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.308 -15.544 -5.123 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.662 -12.186 -9.274 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.008 -16.685 -7.595 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.458 -13.929 -10.821 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.119 -16.148 -9.992 1.00 3.11 H new ATOM 445 N CYS A 31 19.549 -11.654 -4.875 1.00 13.10 N ATOM 446 CA CYS A 31 18.427 -12.385 -4.298 1.00 53.23 C ATOM 447 C CYS A 31 18.378 -13.814 -4.828 1.00 60.33 C ATOM 448 O CYS A 31 18.566 -14.054 -6.021 1.00 73.22 O ATOM 449 CB CYS A 31 17.112 -11.669 -4.610 1.00 11.20 C ATOM 450 SG CYS A 31 17.155 -9.871 -4.318 1.00 42.54 S ATOM 0 H CYS A 31 19.369 -11.268 -5.802 1.00 13.10 H new ATOM 0 HA CYS A 31 18.567 -12.422 -3.218 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.851 -11.851 -5.652 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.320 -12.106 -4.002 1.00 11.20 H new ATOM 455 N LYS A 32 18.125 -14.763 -3.933 1.00 4.22 N ATOM 456 CA LYS A 32 18.049 -16.170 -4.308 1.00 23.14 C ATOM 457 C LYS A 32 16.808 -16.826 -3.712 1.00 33.41 C ATOM 458 O LYS A 32 16.444 -16.563 -2.566 1.00 61.31 O ATOM 459 CB LYS A 32 19.305 -16.911 -3.842 1.00 74.12 C ATOM 460 CG LYS A 32 20.526 -16.638 -4.703 1.00 1.31 C ATOM 461 CD LYS A 32 21.134 -17.927 -5.232 1.00 70.04 C ATOM 462 CE LYS A 32 20.187 -18.641 -6.185 1.00 65.31 C ATOM 463 NZ LYS A 32 20.078 -17.933 -7.491 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.969 -14.583 -2.941 1.00 4.22 H new ATOM 0 HA LYS A 32 17.982 -16.228 -5.394 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.525 -16.625 -2.813 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.105 -17.982 -3.839 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.247 -15.996 -5.539 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.270 -16.096 -4.119 1.00 1.31 H new ATOM 0 HD2 LYS A 32 22.070 -17.705 -5.746 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.377 -18.585 -4.398 1.00 70.04 H new ATOM 0 HE2 LYS A 32 20.539 -19.659 -6.352 1.00 65.31 H new ATOM 0 HE3 LYS A 32 19.200 -18.716 -5.729 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 19.506 -18.502 -8.147 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 19.624 -17.008 -7.348 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 21.028 -17.794 -7.891 1.00 5.14 H new ATOM 477 N TYR A 33 16.163 -17.682 -4.497 1.00 10.33 N ATOM 478 CA TYR A 33 14.962 -18.376 -4.046 1.00 32.45 C ATOM 479 C TYR A 33 15.312 -19.486 -3.060 1.00 51.00 C ATOM 480 O TYR A 33 16.196 -20.304 -3.315 1.00 43.42 O ATOM 481 CB TYR A 33 14.206 -18.959 -5.241 1.00 71.11 C ATOM 482 CG TYR A 33 14.951 -20.070 -5.946 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.864 -19.789 -6.954 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.741 -21.399 -5.602 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.546 -20.802 -7.601 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.420 -22.418 -6.243 1.00 14.11 C ATOM 487 CZ TYR A 33 16.322 -22.114 -7.242 1.00 34.23 C ATOM 488 OH TYR A 33 17.000 -23.125 -7.883 1.00 3.31 O ATOM 0 H TYR A 33 16.451 -17.912 -5.448 1.00 10.33 H new ATOM 0 HA TYR A 33 14.324 -17.653 -3.539 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.242 -19.338 -4.901 1.00 71.11 H new ATOM 0 HB3 TYR A 33 14.001 -18.161 -5.955 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.044 -18.762 -7.237 1.00 20.23 H new ATOM 0 HD2 TYR A 33 14.035 -21.640 -4.821 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.251 -20.567 -8.384 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.246 -23.447 -5.964 1.00 14.11 H new ATOM 0 HH TYR A 33 16.727 -23.989 -7.510 1.00 3.31 H new ATOM 498 N LYS A 34 14.609 -19.511 -1.933 1.00 1.23 N ATOM 499 CA LYS A 34 14.841 -20.521 -0.908 1.00 21.24 C ATOM 500 C LYS A 34 13.522 -21.040 -0.347 1.00 3.31 C ATOM 501 O LYS A 34 12.589 -20.270 -0.114 1.00 45.23 O ATOM 502 CB LYS A 34 15.696 -19.943 0.222 1.00 54.43 C ATOM 503 CG LYS A 34 17.186 -20.167 0.033 1.00 51.52 C ATOM 504 CD LYS A 34 17.587 -21.588 0.393 1.00 41.51 C ATOM 505 CE LYS A 34 19.052 -21.670 0.790 1.00 24.22 C ATOM 506 NZ LYS A 34 19.266 -21.265 2.207 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.873 -18.842 -1.706 1.00 1.23 H new ATOM 0 HA LYS A 34 15.372 -21.354 -1.368 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.505 -18.873 0.300 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.387 -20.391 1.166 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.457 -19.963 -1.003 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.742 -19.463 0.652 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.966 -21.945 1.214 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.402 -22.246 -0.456 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.411 -22.689 0.645 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.642 -21.028 0.136 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.277 -21.335 2.439 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 18.947 -20.284 2.340 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 18.723 -21.893 2.833 1.00 11.31 H new ATOM 520 N ILE A 35 13.450 -22.349 -0.129 1.00 55.20 N ATOM 521 CA ILE A 35 12.244 -22.969 0.407 1.00 44.43 C ATOM 522 C ILE A 35 12.589 -24.034 1.444 1.00 10.53 C ATOM 523 O ILE A 35 13.359 -24.953 1.171 1.00 22.20 O ATOM 524 CB ILE A 35 11.397 -23.610 -0.708 1.00 14.03 C ATOM 525 CG1 ILE A 35 12.277 -24.470 -1.616 1.00 44.52 C ATOM 526 CG2 ILE A 35 10.684 -22.536 -1.515 1.00 21.32 C ATOM 527 CD1 ILE A 35 11.514 -25.142 -2.736 1.00 0.21 C ATOM 0 H ILE A 35 14.212 -23.001 -0.315 1.00 55.20 H new ATOM 0 HA ILE A 35 11.665 -22.176 0.881 1.00 44.43 H new ATOM 0 HB ILE A 35 10.645 -24.252 -0.249 1.00 14.03 H new ATOM 0 HG12 ILE A 35 13.062 -23.846 -2.045 1.00 44.52 H new ATOM 0 HG13 ILE A 35 12.770 -25.233 -1.014 1.00 44.52 H new ATOM 0 HG21 ILE A 35 10.089 -23.005 -2.299 1.00 21.32 H new ATOM 0 HG22 ILE A 35 10.030 -21.961 -0.859 1.00 21.32 H new ATOM 0 HG23 ILE A 35 11.420 -21.871 -1.966 1.00 21.32 H new ATOM 0 HD11 ILE A 35 12.201 -25.735 -3.340 1.00 0.21 H new ATOM 0 HD12 ILE A 35 10.747 -25.792 -2.315 1.00 0.21 H new ATOM 0 HD13 ILE A 35 11.043 -24.384 -3.362 1.00 0.21 H new ATOM 539 N TRP A 36 12.012 -23.901 2.633 1.00 74.43 N ATOM 540 CA TRP A 36 12.256 -24.853 3.711 1.00 2.44 C ATOM 541 C TRP A 36 10.964 -25.547 4.128 1.00 23.01 C ATOM 542 O TRP A 36 10.963 -26.396 5.019 1.00 70.03 O ATOM 543 CB TRP A 36 12.881 -24.143 4.913 1.00 63.04 C ATOM 544 CG TRP A 36 14.375 -24.047 4.837 1.00 72.23 C ATOM 545 CD1 TRP A 36 15.122 -23.756 3.732 1.00 55.14 C ATOM 546 CD2 TRP A 36 15.302 -24.245 5.909 1.00 31.12 C ATOM 547 NE1 TRP A 36 16.458 -23.760 4.052 1.00 10.41 N ATOM 548 CE2 TRP A 36 16.594 -24.057 5.383 1.00 53.32 C ATOM 549 CE3 TRP A 36 15.166 -24.561 7.264 1.00 55.12 C ATOM 550 CZ2 TRP A 36 17.741 -24.176 6.164 1.00 14.12 C ATOM 551 CZ3 TRP A 36 16.305 -24.678 8.038 1.00 33.34 C ATOM 552 CH2 TRP A 36 17.578 -24.485 7.487 1.00 50.25 C ATOM 0 H TRP A 36 11.373 -23.144 2.875 1.00 74.43 H new ATOM 0 HA TRP A 36 12.949 -25.610 3.344 1.00 2.44 H new ATOM 0 HB2 TRP A 36 12.463 -23.139 4.990 1.00 63.04 H new ATOM 0 HB3 TRP A 36 12.604 -24.674 5.824 1.00 63.04 H new ATOM 0 HD1 TRP A 36 14.721 -23.552 2.750 1.00 55.14 H new ATOM 0 HE1 TRP A 36 17.224 -23.573 3.405 1.00 10.41 H new ATOM 0 HE3 TRP A 36 14.189 -24.711 7.698 1.00 55.12 H new ATOM 0 HZ2 TRP A 36 18.724 -24.030 5.741 1.00 14.12 H new ATOM 0 HZ3 TRP A 36 16.212 -24.922 9.086 1.00 33.34 H new ATOM 0 HH2 TRP A 36 18.448 -24.582 8.119 1.00 50.25 H new TER 563 TRP A 36