USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=11 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 Set 1.1: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 150:sc= 0.0521 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0378 USER MOD Single : A 9 SER OG : rot 144:sc= -3.61! 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= -0.119 K(o=-0.12,f=-1.5!) USER MOD Single : A 17 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0233) USER MOD Single : A 21 ASN : amide:sc= -0.404 X(o=-0.4,f=-0.71) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0355 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.173) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 153:sc= -0.15 (180deg=-0.624) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.161 -1.890 -2.252 1.00 73.34 N ATOM 2 CA SER A 1 1.288 -1.485 -3.084 1.00 52.21 C ATOM 3 C SER A 1 2.609 -1.925 -2.462 1.00 54.41 C ATOM 4 O SER A 1 3.121 -1.281 -1.547 1.00 60.45 O ATOM 5 CB SER A 1 1.283 0.033 -3.280 1.00 5.11 C ATOM 6 OG SER A 1 0.016 0.487 -3.721 1.00 61.53 O ATOM 0 H1 SER A 1 -0.617 -1.209 -2.366 1.00 73.34 H new ATOM 0 H2 SER A 1 -0.161 -2.836 -2.540 1.00 73.34 H new ATOM 0 H3 SER A 1 0.456 -1.914 -1.255 1.00 73.34 H new ATOM 0 HA SER A 1 1.185 -1.971 -4.054 1.00 52.21 H new ATOM 0 HB2 SER A 1 1.542 0.524 -2.342 1.00 5.11 H new ATOM 0 HB3 SER A 1 2.046 0.311 -4.007 1.00 5.11 H new ATOM 0 HG SER A 1 0.039 1.460 -3.837 1.00 61.53 H new ATOM 12 N GLU A 2 3.154 -3.028 -2.967 1.00 5.44 N ATOM 13 CA GLU A 2 4.416 -3.555 -2.460 1.00 60.51 C ATOM 14 C GLU A 2 5.552 -3.286 -3.443 1.00 23.13 C ATOM 15 O GLU A 2 5.396 -3.460 -4.651 1.00 74.25 O ATOM 16 CB GLU A 2 4.298 -5.058 -2.199 1.00 44.31 C ATOM 17 CG GLU A 2 5.526 -5.660 -1.538 1.00 5.01 C ATOM 18 CD GLU A 2 5.716 -5.180 -0.113 1.00 73.52 C ATOM 19 OE1 GLU A 2 6.394 -4.149 0.080 1.00 62.05 O ATOM 20 OE2 GLU A 2 5.187 -5.834 0.810 1.00 23.02 O1- ATOM 0 H GLU A 2 2.742 -3.573 -3.725 1.00 5.44 H new ATOM 0 HA GLU A 2 4.642 -3.047 -1.522 1.00 60.51 H new ATOM 0 HB2 GLU A 2 3.429 -5.241 -1.567 1.00 44.31 H new ATOM 0 HB3 GLU A 2 4.118 -5.569 -3.145 1.00 44.31 H new ATOM 0 HG2 GLU A 2 5.441 -6.747 -1.543 1.00 5.01 H new ATOM 0 HG3 GLU A 2 6.410 -5.407 -2.123 1.00 5.01 H new ATOM 27 N ASP A 3 6.695 -2.862 -2.914 1.00 4.40 N ATOM 28 CA ASP A 3 7.858 -2.569 -3.744 1.00 2.32 C ATOM 29 C ASP A 3 9.072 -3.367 -3.278 1.00 3.43 C ATOM 30 O ASP A 3 9.877 -2.885 -2.481 1.00 43.34 O ATOM 31 CB ASP A 3 8.172 -1.073 -3.709 1.00 55.11 C ATOM 32 CG ASP A 3 7.022 -0.227 -4.218 1.00 53.10 C ATOM 33 OD1 ASP A 3 5.943 -0.252 -3.587 1.00 43.33 O ATOM 34 OD2 ASP A 3 7.197 0.460 -5.245 1.00 15.40 O1- ATOM 0 H ASP A 3 6.841 -2.714 -1.915 1.00 4.40 H new ATOM 0 HA ASP A 3 7.625 -2.860 -4.769 1.00 2.32 H new ATOM 0 HB2 ASP A 3 8.411 -0.779 -2.687 1.00 55.11 H new ATOM 0 HB3 ASP A 3 9.058 -0.877 -4.312 1.00 55.11 H new ATOM 39 N CYS A 4 9.197 -4.591 -3.781 1.00 15.03 N ATOM 40 CA CYS A 4 10.311 -5.458 -3.416 1.00 24.40 C ATOM 41 C CYS A 4 11.197 -5.742 -4.625 1.00 61.04 C ATOM 42 O CYS A 4 10.924 -5.276 -5.732 1.00 31.30 O ATOM 43 CB CYS A 4 9.790 -6.773 -2.831 1.00 23.53 C ATOM 44 SG CYS A 4 8.587 -7.635 -3.892 1.00 51.24 S ATOM 0 H CYS A 4 8.540 -5.005 -4.443 1.00 15.03 H new ATOM 0 HA CYS A 4 10.908 -4.944 -2.663 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.635 -7.436 -2.646 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.327 -6.570 -1.865 1.00 23.53 H new ATOM 49 N LEU A 5 12.259 -6.510 -4.406 1.00 5.44 N ATOM 50 CA LEU A 5 13.185 -6.858 -5.478 1.00 45.40 C ATOM 51 C LEU A 5 12.912 -8.264 -6.000 1.00 74.35 C ATOM 52 O LEU A 5 12.224 -9.054 -5.354 1.00 34.53 O ATOM 53 CB LEU A 5 14.629 -6.757 -4.981 1.00 64.42 C ATOM 54 CG LEU A 5 15.192 -5.343 -4.837 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.462 -5.357 -4.001 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.459 -4.733 -6.205 1.00 34.22 C ATOM 0 H LEU A 5 12.500 -6.903 -3.496 1.00 5.44 H new ATOM 0 HA LEU A 5 13.037 -6.153 -6.296 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.694 -7.253 -4.012 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.268 -7.313 -5.667 1.00 64.42 H new ATOM 0 HG LEU A 5 14.451 -4.728 -4.326 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.848 -4.342 -3.909 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.241 -5.752 -3.009 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.209 -5.987 -4.484 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.859 -3.727 -6.083 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.181 -5.348 -6.743 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.528 -4.687 -6.771 1.00 34.22 H new ATOM 68 N GLY A 6 13.457 -8.572 -7.172 1.00 43.11 N ATOM 69 CA GLY A 6 13.262 -9.883 -7.761 1.00 71.22 C ATOM 70 C GLY A 6 14.469 -10.784 -7.583 1.00 54.34 C ATOM 71 O GLY A 6 15.377 -10.471 -6.814 1.00 31.32 O ATOM 0 H GLY A 6 14.031 -7.936 -7.725 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.390 -10.355 -7.308 1.00 71.22 H new ATOM 0 HA3 GLY A 6 13.049 -9.772 -8.824 1.00 71.22 H new ATOM 75 N ALA A 7 14.479 -11.905 -8.296 1.00 64.43 N ATOM 76 CA ALA A 7 15.583 -12.853 -8.215 1.00 33.11 C ATOM 77 C ALA A 7 16.830 -12.303 -8.898 1.00 0.15 C ATOM 78 O ALA A 7 16.747 -11.676 -9.955 1.00 31.34 O ATOM 79 CB ALA A 7 15.184 -14.184 -8.834 1.00 5.04 C ATOM 0 H ALA A 7 13.734 -12.179 -8.937 1.00 64.43 H new ATOM 0 HA ALA A 7 15.816 -13.011 -7.162 1.00 33.11 H new ATOM 0 HB1 ALA A 7 16.019 -14.882 -8.766 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.326 -14.591 -8.299 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.921 -14.034 -9.881 1.00 5.04 H new ATOM 85 N PHE A 8 17.988 -12.540 -8.288 1.00 61.13 N ATOM 86 CA PHE A 8 19.252 -12.067 -8.837 1.00 53.23 C ATOM 87 C PHE A 8 19.284 -10.542 -8.896 1.00 53.41 C ATOM 88 O PHE A 8 20.012 -9.956 -9.697 1.00 72.43 O ATOM 89 CB PHE A 8 19.475 -12.647 -10.235 1.00 12.21 C ATOM 90 CG PHE A 8 19.219 -14.124 -10.320 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.409 -14.645 -11.317 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.789 -14.993 -9.403 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.171 -16.004 -11.395 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.555 -16.353 -9.477 1.00 52.11 C ATOM 95 CZ PHE A 8 18.746 -16.859 -10.476 1.00 0.23 C ATOM 0 H PHE A 8 18.076 -13.057 -7.413 1.00 61.13 H new ATOM 0 HA PHE A 8 20.053 -12.404 -8.179 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.823 -12.132 -10.941 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.501 -12.446 -10.543 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.959 -13.982 -12.041 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.424 -14.603 -8.621 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.535 -16.397 -12.175 1.00 73.43 H new ATOM 0 HE2 PHE A 8 20.004 -17.019 -8.755 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.564 -17.922 -10.538 1.00 0.23 H new ATOM 105 N SER A 9 18.489 -9.908 -8.040 1.00 22.20 N ATOM 106 CA SER A 9 18.421 -8.452 -7.997 1.00 51.31 C ATOM 107 C SER A 9 19.457 -7.889 -7.027 1.00 74.03 C ATOM 108 O SER A 9 19.839 -8.546 -6.060 1.00 32.23 O ATOM 109 CB SER A 9 17.020 -7.997 -7.583 1.00 64.22 C ATOM 110 OG SER A 9 16.784 -6.654 -7.970 1.00 3.42 O ATOM 0 H SER A 9 17.884 -10.379 -7.368 1.00 22.20 H new ATOM 0 HA SER A 9 18.638 -8.073 -8.996 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.274 -8.647 -8.040 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.908 -8.093 -6.503 1.00 64.22 H new ATOM 0 HG SER A 9 15.848 -6.551 -8.242 1.00 3.42 H new ATOM 116 N ARG A 10 19.906 -6.668 -7.297 1.00 21.50 N ATOM 117 CA ARG A 10 20.899 -6.015 -6.450 1.00 1.45 C ATOM 118 C ARG A 10 20.381 -5.864 -5.023 1.00 4.24 C ATOM 119 O ARG A 10 19.247 -5.436 -4.804 1.00 51.14 O ATOM 120 CB ARG A 10 21.263 -4.643 -7.021 1.00 63.24 C ATOM 121 CG ARG A 10 20.166 -3.604 -6.855 1.00 34.44 C ATOM 122 CD ARG A 10 20.315 -2.472 -7.859 1.00 13.15 C ATOM 123 NE ARG A 10 21.637 -1.855 -7.796 1.00 71.02 N ATOM 124 CZ ARG A 10 22.011 -1.014 -6.837 1.00 12.44 C ATOM 125 NH1 ARG A 10 21.166 -0.692 -5.868 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 23.231 -0.494 -6.849 1.00 4.11 N ATOM 0 H ARG A 10 19.599 -6.111 -8.094 1.00 21.50 H new ATOM 0 HA ARG A 10 21.791 -6.641 -6.429 1.00 1.45 H new ATOM 0 HB2 ARG A 10 22.169 -4.284 -6.532 1.00 63.24 H new ATOM 0 HB3 ARG A 10 21.494 -4.749 -8.081 1.00 63.24 H new ATOM 0 HG2 ARG A 10 19.192 -4.078 -6.981 1.00 34.44 H new ATOM 0 HG3 ARG A 10 20.196 -3.200 -5.843 1.00 34.44 H new ATOM 0 HD2 ARG A 10 20.141 -2.854 -8.865 1.00 13.15 H new ATOM 0 HD3 ARG A 10 19.553 -1.716 -7.669 1.00 13.15 H new ATOM 0 HE ARG A 10 22.310 -2.082 -8.528 1.00 71.02 H new ATOM 0 HH11 ARG A 10 20.227 -1.090 -5.857 1.00 64.32 H new ATOM 0 HH12 ARG A 10 21.455 -0.046 -5.133 1.00 64.32 H new ATOM 0 HH21 ARG A 10 23.883 -0.739 -7.594 1.00 4.11 H new ATOM 0 HH22 ARG A 10 23.518 0.151 -6.113 1.00 4.11 H new ATOM 140 N CYS A 11 21.218 -6.219 -4.055 1.00 2.53 N ATOM 141 CA CYS A 11 20.846 -6.124 -2.649 1.00 12.20 C ATOM 142 C CYS A 11 22.036 -6.445 -1.749 1.00 32.42 C ATOM 143 O CYS A 11 22.967 -7.141 -2.155 1.00 2.01 O ATOM 144 CB CYS A 11 19.690 -7.076 -2.340 1.00 35.01 C ATOM 145 SG CYS A 11 20.162 -8.835 -2.308 1.00 42.22 S ATOM 0 H CYS A 11 22.160 -6.576 -4.219 1.00 2.53 H new ATOM 0 HA CYS A 11 20.528 -5.100 -2.452 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.262 -6.808 -1.374 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.908 -6.934 -3.086 1.00 35.01 H new ATOM 150 N SER A 12 22.000 -5.932 -0.523 1.00 44.13 N ATOM 151 CA SER A 12 23.076 -6.160 0.434 1.00 23.44 C ATOM 152 C SER A 12 22.628 -7.113 1.538 1.00 50.32 C ATOM 153 O SER A 12 21.437 -7.309 1.780 1.00 64.41 O ATOM 154 CB SER A 12 23.534 -4.834 1.044 1.00 4.52 C ATOM 155 OG SER A 12 24.550 -4.234 0.258 1.00 71.50 O ATOM 0 H SER A 12 21.237 -5.355 -0.169 1.00 44.13 H new ATOM 0 HA SER A 12 23.912 -6.615 -0.098 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.685 -4.155 1.126 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.905 -5.004 2.055 1.00 4.52 H new ATOM 0 HG SER A 12 24.824 -3.387 0.668 1.00 71.50 H new ATOM 161 N PRO A 13 23.606 -7.721 2.226 1.00 32.44 N ATOM 162 CA PRO A 13 23.339 -8.664 3.316 1.00 4.52 C ATOM 163 C PRO A 13 22.765 -7.975 4.550 1.00 24.03 C ATOM 164 O PRO A 13 21.968 -8.558 5.286 1.00 34.20 O ATOM 165 CB PRO A 13 24.718 -9.251 3.624 1.00 1.50 C ATOM 166 CG PRO A 13 25.683 -8.205 3.180 1.00 21.34 C ATOM 167 CD PRO A 13 25.048 -7.535 1.993 1.00 13.32 C ATOM 0 HA PRO A 13 22.596 -9.411 3.036 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.828 -9.466 4.687 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.877 -10.188 3.091 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.875 -7.487 3.977 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.642 -8.647 2.912 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.313 -6.479 1.938 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.366 -7.992 1.056 1.00 13.32 H new ATOM 175 N LYS A 14 23.175 -6.731 4.773 1.00 41.42 N ATOM 176 CA LYS A 14 22.701 -5.961 5.917 1.00 5.21 C ATOM 177 C LYS A 14 21.403 -5.232 5.582 1.00 64.44 C ATOM 178 O LYS A 14 20.511 -5.119 6.421 1.00 61.31 O ATOM 179 CB LYS A 14 23.765 -4.953 6.355 1.00 12.11 C ATOM 180 CG LYS A 14 24.809 -5.539 7.291 1.00 71.10 C ATOM 181 CD LYS A 14 25.799 -6.416 6.543 1.00 64.24 C ATOM 182 CE LYS A 14 26.770 -7.098 7.495 1.00 1.43 C ATOM 183 NZ LYS A 14 27.897 -6.202 7.874 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.836 -6.234 4.176 1.00 41.42 H new ATOM 0 HA LYS A 14 22.507 -6.655 6.735 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.264 -4.556 5.471 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.276 -4.113 6.849 1.00 12.11 H new ATOM 0 HG2 LYS A 14 25.343 -4.732 7.793 1.00 71.10 H new ATOM 0 HG3 LYS A 14 24.316 -6.125 8.066 1.00 71.10 H new ATOM 0 HD2 LYS A 14 25.259 -7.170 5.971 1.00 64.24 H new ATOM 0 HD3 LYS A 14 26.355 -5.810 5.827 1.00 64.24 H new ATOM 0 HE2 LYS A 14 26.238 -7.412 8.393 1.00 1.43 H new ATOM 0 HE3 LYS A 14 27.165 -8.000 7.027 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 28.536 -6.704 8.523 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 28.421 -5.922 7.020 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 27.523 -5.353 8.344 1.00 63.32 H new ATOM 197 N ASN A 15 21.305 -4.742 4.350 1.00 2.35 N ATOM 198 CA ASN A 15 20.116 -4.025 3.905 1.00 32.43 C ATOM 199 C ASN A 15 19.334 -4.849 2.886 1.00 2.33 C ATOM 200 O ASN A 15 18.780 -4.309 1.929 1.00 70.43 O ATOM 201 CB ASN A 15 20.506 -2.677 3.296 1.00 44.44 C ATOM 202 CG ASN A 15 19.424 -1.629 3.474 1.00 61.40 C ATOM 203 OD1 ASN A 15 18.697 -1.633 4.467 1.00 20.01 O ATOM 204 ND2 ASN A 15 19.313 -0.724 2.508 1.00 61.41 N ATOM 0 H ASN A 15 22.035 -4.829 3.643 1.00 2.35 H new ATOM 0 HA ASN A 15 19.479 -3.853 4.773 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.428 -2.325 3.758 1.00 44.44 H new ATOM 0 HB3 ASN A 15 20.711 -2.807 2.233 1.00 44.44 H new ATOM 0 HD21 ASN A 15 18.603 0.006 2.572 1.00 61.41 H new ATOM 0 HD22 ASN A 15 19.938 -0.759 1.702 1.00 61.41 H new ATOM 211 N ASP A 16 19.294 -6.160 3.100 1.00 23.54 N ATOM 212 CA ASP A 16 18.578 -7.059 2.202 1.00 0.22 C ATOM 213 C ASP A 16 17.108 -6.667 2.098 1.00 55.13 C ATOM 214 O ASP A 16 16.346 -6.812 3.054 1.00 12.30 O ATOM 215 CB ASP A 16 18.700 -8.503 2.688 1.00 1.04 C ATOM 216 CG ASP A 16 17.592 -9.390 2.154 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.102 -10.252 2.915 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.214 -9.221 0.976 1.00 74.24 O1- ATOM 0 H ASP A 16 19.749 -6.623 3.887 1.00 23.54 H new ATOM 0 HA ASP A 16 19.028 -6.977 1.212 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.665 -8.907 2.380 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.681 -8.519 3.778 1.00 1.04 H new ATOM 223 N LYS A 17 16.715 -6.167 0.931 1.00 65.31 N ATOM 224 CA LYS A 17 15.335 -5.754 0.700 1.00 64.42 C ATOM 225 C LYS A 17 14.753 -6.458 -0.520 1.00 34.21 C ATOM 226 O LYS A 17 14.506 -5.833 -1.552 1.00 64.44 O ATOM 227 CB LYS A 17 15.261 -4.237 0.511 1.00 0.12 C ATOM 228 CG LYS A 17 15.373 -3.456 1.809 1.00 64.12 C ATOM 229 CD LYS A 17 15.073 -1.981 1.599 1.00 20.23 C ATOM 230 CE LYS A 17 13.577 -1.718 1.543 1.00 73.15 C ATOM 231 NZ LYS A 17 12.957 -1.748 2.896 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.333 -6.038 0.130 1.00 65.31 H new ATOM 0 HA LYS A 17 14.747 -6.035 1.574 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.059 -3.924 -0.162 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.318 -3.985 0.026 1.00 0.12 H new ATOM 0 HG2 LYS A 17 14.681 -3.868 2.544 1.00 64.12 H new ATOM 0 HG3 LYS A 17 16.377 -3.570 2.218 1.00 64.12 H new ATOM 0 HD2 LYS A 17 15.515 -1.400 2.408 1.00 20.23 H new ATOM 0 HD3 LYS A 17 15.538 -1.643 0.673 1.00 20.23 H new ATOM 0 HE2 LYS A 17 13.396 -0.747 1.082 1.00 73.15 H new ATOM 0 HE3 LYS A 17 13.100 -2.465 0.909 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 11.963 -1.448 2.829 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 13.002 -2.714 3.277 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 13.472 -1.102 3.528 1.00 54.54 H new ATOM 245 N CYS A 18 14.534 -7.763 -0.396 1.00 52.13 N ATOM 246 CA CYS A 18 13.980 -8.554 -1.489 1.00 72.21 C ATOM 247 C CYS A 18 12.661 -9.203 -1.075 1.00 34.33 C ATOM 248 O CYS A 18 12.386 -9.374 0.113 1.00 62.51 O ATOM 249 CB CYS A 18 14.976 -9.628 -1.926 1.00 73.01 C ATOM 250 SG CYS A 18 16.573 -8.971 -2.504 1.00 71.41 S ATOM 0 H CYS A 18 14.732 -8.296 0.451 1.00 52.13 H new ATOM 0 HA CYS A 18 13.788 -7.885 -2.328 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.155 -10.304 -1.090 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.529 -10.220 -2.724 1.00 73.01 H new ATOM 255 N CYS A 19 11.851 -9.564 -2.065 1.00 63.21 N ATOM 256 CA CYS A 19 10.562 -10.195 -1.806 1.00 44.14 C ATOM 257 C CYS A 19 10.706 -11.330 -0.795 1.00 14.12 C ATOM 258 O CYS A 19 11.803 -11.816 -0.522 1.00 31.31 O ATOM 259 CB CYS A 19 9.962 -10.730 -3.107 1.00 3.51 C ATOM 260 SG CYS A 19 8.731 -9.624 -3.869 1.00 44.04 S ATOM 0 H CYS A 19 12.064 -9.430 -3.053 1.00 63.21 H new ATOM 0 HA CYS A 19 9.894 -9.442 -1.388 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.767 -10.906 -3.820 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.495 -11.695 -2.909 1.00 3.51 H new ATOM 265 N PRO A 20 9.570 -11.760 -0.226 1.00 65.15 N ATOM 266 CA PRO A 20 9.542 -12.843 0.764 1.00 40.34 C ATOM 267 C PRO A 20 9.863 -14.199 0.147 1.00 73.01 C ATOM 268 O PRO A 20 9.809 -14.368 -1.071 1.00 33.22 O ATOM 269 CB PRO A 20 8.100 -12.816 1.277 1.00 54.43 C ATOM 270 CG PRO A 20 7.313 -12.216 0.163 1.00 61.04 C ATOM 271 CD PRO A 20 8.227 -11.225 -0.503 1.00 23.22 C ATOM 0 HA PRO A 20 10.289 -12.702 1.545 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.746 -13.819 1.516 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.015 -12.222 2.187 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.988 -12.982 -0.541 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.415 -11.727 0.539 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.034 -11.157 -1.574 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.101 -10.223 -0.092 1.00 23.22 H new ATOM 279 N ASN A 21 10.199 -15.166 0.996 1.00 13.42 N ATOM 280 CA ASN A 21 10.530 -16.509 0.534 1.00 73.53 C ATOM 281 C ASN A 21 11.828 -16.505 -0.268 1.00 64.44 C ATOM 282 O ASN A 21 12.101 -17.430 -1.033 1.00 42.22 O ATOM 283 CB ASN A 21 9.391 -17.071 -0.322 1.00 30.11 C ATOM 284 CG ASN A 21 8.025 -16.684 0.209 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.796 -16.672 1.418 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.108 -16.365 -0.698 1.00 51.34 N ATOM 0 H ASN A 21 10.249 -15.044 2.007 1.00 13.42 H new ATOM 0 HA ASN A 21 10.667 -17.144 1.409 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.496 -16.709 -1.345 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.469 -18.158 -0.358 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.170 -16.096 -0.402 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.342 -16.389 -1.690 1.00 51.34 H new ATOM 293 N TYR A 22 12.626 -15.458 -0.085 1.00 12.41 N ATOM 294 CA TYR A 22 13.894 -15.331 -0.791 1.00 11.44 C ATOM 295 C TYR A 22 15.056 -15.221 0.192 1.00 73.44 C ATOM 296 O TYR A 22 14.872 -15.321 1.405 1.00 50.23 O ATOM 297 CB TYR A 22 13.871 -14.110 -1.710 1.00 14.02 C ATOM 298 CG TYR A 22 13.071 -14.319 -2.976 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.794 -13.788 -3.110 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.592 -15.049 -4.038 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.059 -13.977 -4.266 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.865 -15.243 -5.197 1.00 52.44 C ATOM 303 CZ TYR A 22 11.600 -14.705 -5.305 1.00 22.05 C ATOM 304 OH TYR A 22 10.872 -14.897 -6.457 1.00 65.51 O ATOM 0 H TYR A 22 12.416 -14.685 0.547 1.00 12.41 H new ATOM 0 HA TYR A 22 14.036 -16.228 -1.394 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.456 -13.263 -1.164 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.895 -13.847 -1.976 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.368 -13.218 -2.297 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.582 -15.472 -3.956 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.068 -13.557 -4.355 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.285 -15.812 -6.013 1.00 52.44 H new ATOM 0 HH TYR A 22 11.397 -15.430 -7.091 1.00 65.51 H new ATOM 314 N LYS A 23 16.256 -15.012 -0.342 1.00 21.22 N ATOM 315 CA LYS A 23 17.450 -14.885 0.485 1.00 43.42 C ATOM 316 C LYS A 23 18.494 -14.008 -0.197 1.00 72.43 C ATOM 317 O LYS A 23 18.659 -14.057 -1.417 1.00 20.52 O ATOM 318 CB LYS A 23 18.041 -16.265 0.780 1.00 11.31 C ATOM 319 CG LYS A 23 18.797 -16.336 2.095 1.00 33.23 C ATOM 320 CD LYS A 23 20.262 -15.974 1.916 1.00 41.41 C ATOM 321 CE LYS A 23 21.142 -16.696 2.925 1.00 31.43 C ATOM 322 NZ LYS A 23 22.501 -16.092 3.007 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.426 -14.927 -1.344 1.00 21.22 H new ATOM 0 HA LYS A 23 17.162 -14.412 1.424 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.236 -17.000 0.793 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.714 -16.544 -0.031 1.00 11.31 H new ATOM 0 HG2 LYS A 23 18.339 -15.659 2.816 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.718 -17.342 2.508 1.00 33.23 H new ATOM 0 HD2 LYS A 23 20.580 -16.230 0.905 1.00 41.41 H new ATOM 0 HD3 LYS A 23 20.388 -14.897 2.027 1.00 41.41 H new ATOM 0 HE2 LYS A 23 20.670 -16.664 3.907 1.00 31.43 H new ATOM 0 HE3 LYS A 23 21.227 -17.746 2.647 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 23.070 -16.612 3.705 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 22.961 -16.145 2.076 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 22.422 -15.097 3.297 1.00 23.23 H new ATOM 336 N CYS A 24 19.197 -13.207 0.595 1.00 63.23 N ATOM 337 CA CYS A 24 20.226 -12.319 0.068 1.00 2.45 C ATOM 338 C CYS A 24 21.614 -12.770 0.515 1.00 24.42 C ATOM 339 O CYS A 24 22.049 -12.468 1.626 1.00 51.04 O ATOM 340 CB CYS A 24 19.973 -10.881 0.527 1.00 55.41 C ATOM 341 SG CYS A 24 20.826 -9.621 -0.476 1.00 21.31 S ATOM 0 H CYS A 24 19.073 -13.154 1.606 1.00 63.23 H new ATOM 0 HA CYS A 24 20.182 -12.359 -1.020 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.901 -10.686 0.502 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.291 -10.781 1.565 1.00 55.41 H new ATOM 346 N SER A 25 22.305 -13.494 -0.360 1.00 31.33 N ATOM 347 CA SER A 25 23.642 -13.990 -0.056 1.00 72.03 C ATOM 348 C SER A 25 24.696 -12.929 -0.355 1.00 5.10 C ATOM 349 O SER A 25 24.681 -12.304 -1.416 1.00 73.33 O ATOM 350 CB SER A 25 23.934 -15.257 -0.862 1.00 0.41 C ATOM 351 OG SER A 25 24.123 -16.372 -0.008 1.00 20.10 O ATOM 0 H SER A 25 21.961 -13.750 -1.285 1.00 31.33 H new ATOM 0 HA SER A 25 23.682 -14.227 1.007 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.109 -15.455 -1.546 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.825 -15.107 -1.472 1.00 0.41 H new ATOM 0 HG SER A 25 24.306 -17.170 -0.547 1.00 20.10 H new ATOM 357 N SER A 26 25.611 -12.730 0.588 1.00 23.20 N ATOM 358 CA SER A 26 26.671 -11.741 0.429 1.00 12.01 C ATOM 359 C SER A 26 27.661 -12.175 -0.648 1.00 50.22 C ATOM 360 O SER A 26 28.362 -11.349 -1.232 1.00 13.35 O ATOM 361 CB SER A 26 27.403 -11.530 1.756 1.00 21.41 C ATOM 362 OG SER A 26 27.619 -12.763 2.422 1.00 74.42 O ATOM 0 H SER A 26 25.640 -13.241 1.471 1.00 23.20 H new ATOM 0 HA SER A 26 26.214 -10.801 0.121 1.00 12.01 H new ATOM 0 HB2 SER A 26 28.359 -11.040 1.573 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.821 -10.866 2.394 1.00 21.41 H new ATOM 0 HG SER A 26 28.090 -12.601 3.266 1.00 74.42 H new ATOM 368 N LYS A 27 27.711 -13.478 -0.905 1.00 53.10 N ATOM 369 CA LYS A 27 28.614 -14.024 -1.913 1.00 72.13 C ATOM 370 C LYS A 27 28.451 -13.295 -3.242 1.00 61.11 C ATOM 371 O LYS A 27 29.393 -12.683 -3.746 1.00 23.34 O ATOM 372 CB LYS A 27 28.351 -15.520 -2.104 1.00 21.54 C ATOM 373 CG LYS A 27 29.333 -16.194 -3.048 1.00 55.42 C ATOM 374 CD LYS A 27 30.711 -16.320 -2.422 1.00 31.24 C ATOM 375 CE LYS A 27 30.753 -17.432 -1.385 1.00 22.55 C ATOM 376 NZ LYS A 27 32.148 -17.851 -1.077 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.138 -14.175 -0.430 1.00 53.10 H new ATOM 0 HA LYS A 27 29.637 -13.882 -1.565 1.00 72.13 H new ATOM 0 HB2 LYS A 27 28.394 -16.015 -1.134 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.340 -15.657 -2.487 1.00 21.54 H new ATOM 0 HG2 LYS A 27 28.962 -17.183 -3.315 1.00 55.42 H new ATOM 0 HG3 LYS A 27 29.403 -15.620 -3.972 1.00 55.42 H new ATOM 0 HD2 LYS A 27 31.448 -16.519 -3.200 1.00 31.24 H new ATOM 0 HD3 LYS A 27 30.987 -15.375 -1.955 1.00 31.24 H new ATOM 0 HE2 LYS A 27 30.265 -17.094 -0.471 1.00 22.55 H new ATOM 0 HE3 LYS A 27 30.188 -18.290 -1.750 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 32.134 -18.610 -0.366 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 32.606 -18.197 -1.944 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 32.680 -17.039 -0.705 1.00 0.24 H new ATOM 390 N ASP A 28 27.249 -13.362 -3.805 1.00 21.34 N ATOM 391 CA ASP A 28 26.962 -12.707 -5.075 1.00 70.10 C ATOM 392 C ASP A 28 26.292 -11.354 -4.850 1.00 12.41 C ATOM 393 O ASP A 28 26.215 -10.528 -5.759 1.00 75.54 O ATOM 394 CB ASP A 28 26.068 -13.594 -5.942 1.00 63.45 C ATOM 395 CG ASP A 28 26.855 -14.379 -6.972 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.630 -15.272 -6.572 1.00 44.12 O ATOM 397 OD2 ASP A 28 26.696 -14.101 -8.179 1.00 40.51 O1- ATOM 0 H ASP A 28 26.458 -13.864 -3.401 1.00 21.34 H new ATOM 0 HA ASP A 28 27.908 -12.543 -5.592 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.519 -14.286 -5.303 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.329 -12.974 -6.449 1.00 63.45 H new ATOM 402 N LEU A 29 25.808 -11.136 -3.632 1.00 23.51 N ATOM 403 CA LEU A 29 25.143 -9.885 -3.286 1.00 34.44 C ATOM 404 C LEU A 29 23.865 -9.705 -4.097 1.00 22.52 C ATOM 405 O LEU A 29 23.574 -8.612 -4.583 1.00 72.13 O ATOM 406 CB LEU A 29 26.084 -8.701 -3.526 1.00 24.32 C ATOM 407 CG LEU A 29 27.500 -8.846 -2.967 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.464 -7.940 -3.718 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.520 -8.533 -1.478 1.00 33.24 C ATOM 0 H LEU A 29 25.864 -11.809 -2.868 1.00 23.51 H new ATOM 0 HA LEU A 29 24.878 -9.923 -2.229 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.155 -8.531 -4.600 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.632 -7.810 -3.091 1.00 24.32 H new ATOM 0 HG LEU A 29 27.822 -9.878 -3.104 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.467 -8.056 -3.307 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.471 -8.211 -4.774 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.146 -6.903 -3.612 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.536 -8.641 -1.097 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.179 -7.510 -1.317 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.860 -9.223 -0.952 1.00 33.24 H new ATOM 421 N TRP A 30 23.103 -10.784 -4.238 1.00 11.11 N ATOM 422 CA TRP A 30 21.853 -10.745 -4.987 1.00 2.03 C ATOM 423 C TRP A 30 20.758 -11.517 -4.261 1.00 15.11 C ATOM 424 O TRP A 30 20.948 -11.971 -3.132 1.00 12.24 O ATOM 425 CB TRP A 30 22.058 -11.322 -6.389 1.00 73.34 C ATOM 426 CG TRP A 30 22.542 -12.740 -6.382 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.692 -13.550 -5.293 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.942 -13.515 -7.518 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.161 -14.781 -5.683 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.322 -14.785 -7.044 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.015 -13.258 -8.890 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.768 -15.794 -7.893 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.458 -14.262 -9.732 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.830 -15.516 -9.231 1.00 3.11 C ATOM 0 H TRP A 30 23.329 -11.697 -3.843 1.00 11.11 H new ATOM 0 HA TRP A 30 21.541 -9.704 -5.071 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.117 -11.269 -6.937 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.776 -10.703 -6.928 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.474 -13.265 -4.274 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.358 -15.565 -5.061 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.731 -12.294 -9.285 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.055 -16.762 -7.509 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.518 -14.076 -10.794 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.173 -16.279 -9.915 1.00 3.11 H new ATOM 445 N CYS A 31 19.610 -11.663 -4.915 1.00 13.10 N ATOM 446 CA CYS A 31 18.483 -12.381 -4.332 1.00 53.23 C ATOM 447 C CYS A 31 18.398 -13.802 -4.882 1.00 60.33 C ATOM 448 O CYS A 31 18.624 -14.034 -6.070 1.00 73.22 O ATOM 449 CB CYS A 31 17.177 -11.635 -4.611 1.00 11.20 C ATOM 450 SG CYS A 31 17.259 -9.844 -4.287 1.00 42.54 S ATOM 0 H CYS A 31 19.436 -11.293 -5.850 1.00 13.10 H new ATOM 0 HA CYS A 31 18.639 -12.437 -3.255 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.897 -11.792 -5.653 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.386 -12.068 -3.999 1.00 11.20 H new ATOM 455 N LYS A 32 18.072 -14.750 -4.011 1.00 4.22 N ATOM 456 CA LYS A 32 17.955 -16.147 -4.407 1.00 23.14 C ATOM 457 C LYS A 32 16.709 -16.783 -3.801 1.00 33.41 C ATOM 458 O LYS A 32 16.299 -16.435 -2.693 1.00 61.31 O ATOM 459 CB LYS A 32 19.200 -16.927 -3.978 1.00 74.12 C ATOM 460 CG LYS A 32 20.490 -16.392 -4.574 1.00 1.31 C ATOM 461 CD LYS A 32 21.510 -17.498 -4.781 1.00 70.04 C ATOM 462 CE LYS A 32 22.388 -17.683 -3.553 1.00 65.31 C ATOM 463 NZ LYS A 32 21.708 -18.486 -2.500 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.884 -14.575 -3.024 1.00 4.22 H new ATOM 0 HA LYS A 32 17.868 -16.184 -5.493 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.275 -16.904 -2.891 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.082 -17.971 -4.268 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.278 -15.908 -5.528 1.00 1.31 H new ATOM 0 HG3 LYS A 32 20.907 -15.630 -3.916 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.995 -18.432 -5.005 1.00 70.04 H new ATOM 0 HD3 LYS A 32 22.134 -17.263 -5.643 1.00 70.04 H new ATOM 0 HE2 LYS A 32 23.317 -18.175 -3.842 1.00 65.31 H new ATOM 0 HE3 LYS A 32 22.657 -16.707 -3.149 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 22.408 -18.805 -1.800 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 20.988 -17.902 -2.029 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 21.252 -19.313 -2.935 1.00 5.14 H new ATOM 477 N TYR A 33 16.112 -17.719 -4.531 1.00 10.33 N ATOM 478 CA TYR A 33 14.912 -18.403 -4.065 1.00 32.45 C ATOM 479 C TYR A 33 15.263 -19.496 -3.061 1.00 51.00 C ATOM 480 O TYR A 33 16.153 -20.313 -3.301 1.00 43.42 O ATOM 481 CB TYR A 33 14.150 -19.005 -5.247 1.00 71.11 C ATOM 482 CG TYR A 33 14.866 -20.166 -5.900 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.837 -19.951 -6.871 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.572 -21.477 -5.547 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.492 -21.009 -7.471 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.223 -22.541 -6.140 1.00 14.11 C ATOM 487 CZ TYR A 33 16.183 -22.301 -7.102 1.00 34.23 C ATOM 488 OH TYR A 33 16.834 -23.357 -7.696 1.00 3.31 O ATOM 0 H TYR A 33 16.440 -18.021 -5.448 1.00 10.33 H new ATOM 0 HA TYR A 33 14.277 -17.670 -3.568 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.170 -19.339 -4.905 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.980 -18.228 -5.992 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.083 -18.940 -7.161 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.821 -21.668 -4.795 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.243 -20.825 -8.225 1.00 71.35 H new ATOM 0 HE2 TYR A 33 14.982 -23.554 -5.853 1.00 14.11 H new ATOM 0 HH TYR A 33 16.500 -24.199 -7.322 1.00 3.31 H new ATOM 498 N LYS A 34 14.558 -19.506 -1.936 1.00 1.23 N ATOM 499 CA LYS A 34 14.792 -20.500 -0.895 1.00 21.24 C ATOM 500 C LYS A 34 13.477 -20.943 -0.260 1.00 3.31 C ATOM 501 O LYS A 34 12.704 -20.119 0.228 1.00 45.23 O ATOM 502 CB LYS A 34 15.723 -19.934 0.180 1.00 54.43 C ATOM 503 CG LYS A 34 17.172 -19.827 -0.267 1.00 51.52 C ATOM 504 CD LYS A 34 17.801 -21.198 -0.449 1.00 41.51 C ATOM 505 CE LYS A 34 19.311 -21.146 -0.269 1.00 24.22 C ATOM 506 NZ LYS A 34 19.691 -20.753 1.116 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.819 -18.837 -1.721 1.00 1.23 H new ATOM 0 HA LYS A 34 15.264 -21.368 -1.356 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.368 -18.946 0.473 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.670 -20.568 1.065 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.225 -19.274 -1.205 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.740 -19.260 0.470 1.00 51.52 H new ATOM 0 HD2 LYS A 34 17.371 -21.895 0.270 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.565 -21.579 -1.442 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.738 -22.122 -0.500 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.737 -20.436 -0.978 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.624 -21.150 1.346 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.729 -19.716 1.184 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 18.985 -21.118 1.787 1.00 11.31 H new ATOM 520 N ILE A 35 13.231 -22.249 -0.269 1.00 55.20 N ATOM 521 CA ILE A 35 12.011 -22.800 0.309 1.00 44.43 C ATOM 522 C ILE A 35 12.315 -24.018 1.175 1.00 10.53 C ATOM 523 O ILE A 35 12.563 -25.110 0.663 1.00 22.20 O ATOM 524 CB ILE A 35 11.003 -23.201 -0.784 1.00 14.03 C ATOM 525 CG1 ILE A 35 11.698 -24.015 -1.877 1.00 44.52 C ATOM 526 CG2 ILE A 35 10.344 -21.963 -1.376 1.00 21.32 C ATOM 527 CD1 ILE A 35 10.906 -25.223 -2.326 1.00 0.21 C ATOM 0 H ILE A 35 13.860 -22.945 -0.670 1.00 55.20 H new ATOM 0 HA ILE A 35 11.573 -22.017 0.928 1.00 44.43 H new ATOM 0 HB ILE A 35 10.229 -23.821 -0.333 1.00 14.03 H new ATOM 0 HG12 ILE A 35 11.882 -23.371 -2.737 1.00 44.52 H new ATOM 0 HG13 ILE A 35 12.671 -24.344 -1.511 1.00 44.52 H new ATOM 0 HG21 ILE A 35 9.634 -22.262 -2.147 1.00 21.32 H new ATOM 0 HG22 ILE A 35 9.819 -21.420 -0.591 1.00 21.32 H new ATOM 0 HG23 ILE A 35 11.107 -21.320 -1.815 1.00 21.32 H new ATOM 0 HD11 ILE A 35 11.459 -25.753 -3.102 1.00 0.21 H new ATOM 0 HD12 ILE A 35 10.744 -25.888 -1.478 1.00 0.21 H new ATOM 0 HD13 ILE A 35 9.943 -24.900 -2.723 1.00 0.21 H new ATOM 539 N TRP A 36 12.292 -23.822 2.488 1.00 74.43 N ATOM 540 CA TRP A 36 12.563 -24.906 3.426 1.00 2.44 C ATOM 541 C TRP A 36 11.517 -26.008 3.303 1.00 23.01 C ATOM 542 O TRP A 36 11.821 -27.188 3.476 1.00 70.03 O ATOM 543 CB TRP A 36 12.592 -24.371 4.860 1.00 63.04 C ATOM 544 CG TRP A 36 13.467 -25.172 5.775 1.00 72.23 C ATOM 545 CD1 TRP A 36 14.815 -25.038 5.947 1.00 55.14 C ATOM 546 CD2 TRP A 36 13.054 -26.234 6.644 1.00 31.12 C ATOM 547 NE1 TRP A 36 15.266 -25.950 6.869 1.00 10.41 N ATOM 548 CE2 TRP A 36 14.205 -26.696 7.312 1.00 53.32 C ATOM 549 CE3 TRP A 36 11.825 -26.837 6.922 1.00 55.12 C ATOM 550 CZ2 TRP A 36 14.160 -27.734 8.240 1.00 14.12 C ATOM 551 CZ3 TRP A 36 11.782 -27.867 7.843 1.00 33.34 C ATOM 552 CH2 TRP A 36 12.943 -28.306 8.493 1.00 50.25 C ATOM 0 H TRP A 36 12.089 -22.924 2.927 1.00 74.43 H new ATOM 0 HA TRP A 36 13.538 -25.328 3.182 1.00 2.44 H new ATOM 0 HB2 TRP A 36 12.940 -23.338 4.848 1.00 63.04 H new ATOM 0 HB3 TRP A 36 11.577 -24.360 5.257 1.00 63.04 H new ATOM 0 HD1 TRP A 36 15.436 -24.319 5.433 1.00 55.14 H new ATOM 0 HE1 TRP A 36 16.233 -26.055 7.175 1.00 10.41 H new ATOM 0 HE3 TRP A 36 10.925 -26.505 6.426 1.00 55.12 H new ATOM 0 HZ2 TRP A 36 15.054 -28.075 8.742 1.00 14.12 H new ATOM 0 HZ3 TRP A 36 10.838 -28.341 8.065 1.00 33.34 H new ATOM 0 HH2 TRP A 36 12.876 -29.112 9.208 1.00 50.25 H new TER 563 TRP A 36