USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 271 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 13 ASN : amide:sc= -0.0235 K(o=-0.15,f=-1.7!) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.131 K(o=-0.15,f=1.2) USER MOD Single : A 7 LYS NZ :NH3+ -152:sc= -0.158 (180deg=-0.715) USER MOD Single : A 10 ASN : amide:sc= -0.581 K(o=-0.58,f=-7.2!) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0375 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 107:sc= -0.196 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.019 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 2.099 -1.743 -3.019 1.00 54.21 N ATOM 9 CA CYS A 2 1.554 -2.572 -4.087 1.00 53.02 C ATOM 10 C CYS A 2 2.089 -3.998 -3.996 1.00 32.15 C ATOM 11 O CYS A 2 3.048 -4.268 -3.271 1.00 15.02 O ATOM 12 CB CYS A 2 1.898 -1.973 -5.452 1.00 61.14 C ATOM 13 SG CYS A 2 3.681 -1.710 -5.720 1.00 54.25 S ATOM 0 HA CYS A 2 0.470 -2.601 -3.973 1.00 53.02 H new ATOM 0 HB2 CYS A 2 1.517 -2.632 -6.232 1.00 61.14 H new ATOM 0 HB3 CYS A 2 1.381 -1.020 -5.559 1.00 61.14 H new ATOM 18 N LEU A 3 1.463 -4.907 -4.735 1.00 22.31 N ATOM 19 CA LEU A 3 1.876 -6.307 -4.738 1.00 51.52 C ATOM 20 C LEU A 3 2.867 -6.579 -5.865 1.00 72.33 C ATOM 21 O LEU A 3 2.606 -6.263 -7.025 1.00 72.12 O ATOM 22 CB LEU A 3 0.656 -7.218 -4.884 1.00 62.12 C ATOM 23 CG LEU A 3 -0.476 -6.989 -3.883 1.00 34.42 C ATOM 24 CD1 LEU A 3 -1.803 -7.454 -4.463 1.00 14.25 C ATOM 25 CD2 LEU A 3 -0.184 -7.708 -2.573 1.00 42.35 C ATOM 0 H LEU A 3 0.668 -4.701 -5.340 1.00 22.31 H new ATOM 0 HA LEU A 3 2.368 -6.518 -3.788 1.00 51.52 H new ATOM 0 HB2 LEU A 3 0.255 -7.096 -5.890 1.00 62.12 H new ATOM 0 HB3 LEU A 3 0.988 -8.253 -4.797 1.00 62.12 H new ATOM 0 HG LEU A 3 -0.545 -5.920 -3.680 1.00 34.42 H new ATOM 0 HD11 LEU A 3 -2.597 -7.283 -3.736 1.00 14.25 H new ATOM 0 HD12 LEU A 3 -2.018 -6.895 -5.374 1.00 14.25 H new ATOM 0 HD13 LEU A 3 -1.746 -8.517 -4.695 1.00 14.25 H new ATOM 0 HD21 LEU A 3 -1.001 -7.534 -1.872 1.00 42.35 H new ATOM 0 HD22 LEU A 3 -0.087 -8.778 -2.759 1.00 42.35 H new ATOM 0 HD23 LEU A 3 0.745 -7.328 -2.149 1.00 42.35 H new ATOM 37 N GLY A 4 4.005 -7.171 -5.516 1.00 1.04 N ATOM 38 CA GLY A 4 5.017 -7.479 -6.509 1.00 40.43 C ATOM 39 C GLY A 4 4.504 -8.408 -7.591 1.00 54.22 C ATOM 40 O GLY A 4 3.306 -8.684 -7.664 1.00 53.34 O ATOM 0 H GLY A 4 4.244 -7.443 -4.562 1.00 1.04 H new ATOM 0 HA2 GLY A 4 5.367 -6.553 -6.965 1.00 40.43 H new ATOM 0 HA3 GLY A 4 5.876 -7.937 -6.018 1.00 40.43 H new ATOM 44 N ILE A 5 5.410 -8.890 -8.434 1.00 25.20 N ATOM 45 CA ILE A 5 5.042 -9.793 -9.517 1.00 50.04 C ATOM 46 C ILE A 5 4.897 -11.225 -9.014 1.00 74.11 C ATOM 47 O ILE A 5 5.601 -11.647 -8.097 1.00 2.33 O ATOM 48 CB ILE A 5 6.082 -9.763 -10.653 1.00 55.04 C ATOM 49 CG1 ILE A 5 5.628 -10.653 -11.812 1.00 64.24 C ATOM 50 CG2 ILE A 5 7.442 -10.207 -10.138 1.00 23.01 C ATOM 51 CD1 ILE A 5 6.529 -10.572 -13.025 1.00 3.22 C ATOM 0 H ILE A 5 6.405 -8.670 -8.388 1.00 25.20 H new ATOM 0 HA ILE A 5 4.083 -9.447 -9.904 1.00 50.04 H new ATOM 0 HB ILE A 5 6.171 -8.740 -11.018 1.00 55.04 H new ATOM 0 HG12 ILE A 5 5.585 -11.687 -11.470 1.00 64.24 H new ATOM 0 HG13 ILE A 5 4.616 -10.370 -12.102 1.00 64.24 H new ATOM 0 HG21 ILE A 5 8.166 -10.180 -10.952 1.00 23.01 H new ATOM 0 HG22 ILE A 5 7.766 -9.536 -9.342 1.00 23.01 H new ATOM 0 HG23 ILE A 5 7.370 -11.223 -9.750 1.00 23.01 H new ATOM 0 HD11 ILE A 5 6.147 -11.228 -13.807 1.00 3.22 H new ATOM 0 HD12 ILE A 5 6.553 -9.546 -13.392 1.00 3.22 H new ATOM 0 HD13 ILE A 5 7.537 -10.883 -12.751 1.00 3.22 H new ATOM 63 N PHE A 6 3.979 -11.970 -9.622 1.00 0.30 N ATOM 64 CA PHE A 6 3.741 -13.356 -9.236 1.00 43.14 C ATOM 65 C PHE A 6 3.374 -13.454 -7.759 1.00 32.03 C ATOM 66 O PHE A 6 3.848 -14.339 -7.046 1.00 74.44 O ATOM 67 CB PHE A 6 4.980 -14.207 -9.523 1.00 42.20 C ATOM 68 CG PHE A 6 5.213 -14.453 -10.986 1.00 71.23 C ATOM 69 CD1 PHE A 6 4.198 -14.950 -11.789 1.00 4.14 C ATOM 70 CD2 PHE A 6 6.446 -14.189 -11.559 1.00 44.53 C ATOM 71 CE1 PHE A 6 4.409 -15.177 -13.136 1.00 31.44 C ATOM 72 CE2 PHE A 6 6.663 -14.414 -12.906 1.00 13.43 C ATOM 73 CZ PHE A 6 5.643 -14.910 -13.695 1.00 2.25 C ATOM 0 H PHE A 6 3.388 -11.637 -10.384 1.00 0.30 H new ATOM 0 HA PHE A 6 2.905 -13.733 -9.825 1.00 43.14 H new ATOM 0 HB2 PHE A 6 5.856 -13.713 -9.102 1.00 42.20 H new ATOM 0 HB3 PHE A 6 4.879 -15.165 -9.013 1.00 42.20 H new ATOM 0 HD1 PHE A 6 3.231 -15.162 -11.357 1.00 4.14 H new ATOM 0 HD2 PHE A 6 7.247 -13.803 -10.947 1.00 44.53 H new ATOM 0 HE1 PHE A 6 3.609 -15.563 -13.751 1.00 31.44 H new ATOM 0 HE2 PHE A 6 7.629 -14.202 -13.341 1.00 13.43 H new ATOM 0 HZ PHE A 6 5.811 -15.089 -14.747 1.00 2.25 H new ATOM 83 N LYS A 7 2.526 -12.537 -7.304 1.00 60.50 N ATOM 84 CA LYS A 7 2.093 -12.519 -5.912 1.00 13.00 C ATOM 85 C LYS A 7 0.587 -12.742 -5.808 1.00 24.44 C ATOM 86 O LYS A 7 -0.199 -12.044 -6.447 1.00 22.30 O ATOM 87 CB LYS A 7 2.468 -11.188 -5.257 1.00 40.42 C ATOM 88 CG LYS A 7 3.911 -11.126 -4.787 1.00 61.33 C ATOM 89 CD LYS A 7 4.133 -11.985 -3.554 1.00 32.42 C ATOM 90 CE LYS A 7 3.868 -11.204 -2.276 1.00 22.43 C ATOM 91 NZ LYS A 7 4.812 -10.064 -2.117 1.00 42.43 N ATOM 0 H LYS A 7 2.125 -11.797 -7.880 1.00 60.50 H new ATOM 0 HA LYS A 7 2.600 -13.330 -5.389 1.00 13.00 H new ATOM 0 HB2 LYS A 7 2.291 -10.381 -5.968 1.00 40.42 H new ATOM 0 HB3 LYS A 7 1.810 -11.013 -4.406 1.00 40.42 H new ATOM 0 HG2 LYS A 7 4.570 -11.460 -5.588 1.00 61.33 H new ATOM 0 HG3 LYS A 7 4.178 -10.093 -4.565 1.00 61.33 H new ATOM 0 HD2 LYS A 7 3.478 -12.855 -3.593 1.00 32.42 H new ATOM 0 HD3 LYS A 7 5.157 -12.358 -3.548 1.00 32.42 H new ATOM 0 HE2 LYS A 7 2.844 -10.829 -2.285 1.00 22.43 H new ATOM 0 HE3 LYS A 7 3.956 -11.871 -1.418 1.00 22.43 H new ATOM 0 HZ1 LYS A 7 4.941 -9.859 -1.106 1.00 42.43 H new ATOM 0 HZ2 LYS A 7 5.729 -10.311 -2.540 1.00 42.43 H new ATOM 0 HZ3 LYS A 7 4.426 -9.224 -2.594 1.00 42.43 H new ATOM 105 N ALA A 8 0.194 -13.719 -4.997 1.00 15.23 N ATOM 106 CA ALA A 8 -1.217 -14.031 -4.806 1.00 74.22 C ATOM 107 C ALA A 8 -2.015 -12.779 -4.459 1.00 50.44 C ATOM 108 O ALA A 8 -1.508 -11.869 -3.802 1.00 63.23 O ATOM 109 CB ALA A 8 -1.383 -15.083 -3.719 1.00 51.40 C ATOM 0 H ALA A 8 0.833 -14.308 -4.462 1.00 15.23 H new ATOM 0 HA ALA A 8 -1.605 -14.429 -5.744 1.00 74.22 H new ATOM 0 HB1 ALA A 8 -2.442 -15.306 -3.587 1.00 51.40 H new ATOM 0 HB2 ALA A 8 -0.854 -15.991 -4.008 1.00 51.40 H new ATOM 0 HB3 ALA A 8 -0.972 -14.706 -2.782 1.00 51.40 H new ATOM 115 N CYS A 9 -3.266 -12.737 -4.906 1.00 20.14 N ATOM 116 CA CYS A 9 -4.134 -11.596 -4.644 1.00 12.42 C ATOM 117 C CYS A 9 -5.537 -11.842 -5.192 1.00 61.00 C ATOM 118 O CYS A 9 -5.827 -12.912 -5.724 1.00 60.43 O ATOM 119 CB CYS A 9 -3.547 -10.328 -5.267 1.00 3.21 C ATOM 120 SG CYS A 9 -2.978 -10.538 -6.985 1.00 21.43 S ATOM 0 H CYS A 9 -3.701 -13.481 -5.452 1.00 20.14 H new ATOM 0 HA CYS A 9 -4.202 -11.464 -3.564 1.00 12.42 H new ATOM 0 HB2 CYS A 9 -4.300 -9.540 -5.239 1.00 3.21 H new ATOM 0 HB3 CYS A 9 -2.709 -9.991 -4.657 1.00 3.21 H new ATOM 125 N ASN A 10 -6.403 -10.843 -5.058 1.00 3.44 N ATOM 126 CA ASN A 10 -7.775 -10.951 -5.539 1.00 52.50 C ATOM 127 C ASN A 10 -8.059 -9.904 -6.612 1.00 61.14 C ATOM 128 O ASN A 10 -7.636 -8.752 -6.518 1.00 50.34 O ATOM 129 CB ASN A 10 -8.759 -10.787 -4.379 1.00 0.13 C ATOM 130 CG ASN A 10 -8.685 -9.410 -3.748 1.00 54.31 C ATOM 131 OD1 ASN A 10 -7.689 -8.702 -3.891 1.00 44.45 O ATOM 132 ND2 ASN A 10 -9.744 -9.024 -3.045 1.00 3.21 N ATOM 0 H ASN A 10 -6.179 -9.949 -4.620 1.00 3.44 H new ATOM 0 HA ASN A 10 -7.903 -11.940 -5.978 1.00 52.50 H new ATOM 0 HB2 ASN A 10 -9.773 -10.965 -4.738 1.00 0.13 H new ATOM 0 HB3 ASN A 10 -8.552 -11.543 -3.621 1.00 0.13 H new ATOM 0 HD21 ASN A 10 -9.753 -8.107 -2.597 1.00 3.21 H new ATOM 0 HD22 ASN A 10 -10.549 -9.644 -2.953 1.00 3.21 H new ATOM 139 N PRO A 11 -8.793 -10.313 -7.658 1.00 21.00 N ATOM 140 CA PRO A 11 -9.151 -9.426 -8.769 1.00 20.30 C ATOM 141 C PRO A 11 -10.156 -8.357 -8.356 1.00 54.31 C ATOM 142 O PRO A 11 -10.169 -7.257 -8.909 1.00 13.00 O ATOM 143 CB PRO A 11 -9.772 -10.377 -9.795 1.00 55.33 C ATOM 144 CG PRO A 11 -10.281 -11.523 -8.991 1.00 13.31 C ATOM 145 CD PRO A 11 -9.330 -11.672 -7.836 1.00 34.43 C ATOM 0 HA PRO A 11 -8.289 -8.875 -9.145 1.00 20.30 H new ATOM 0 HB2 PRO A 11 -10.577 -9.892 -10.347 1.00 55.33 H new ATOM 0 HB3 PRO A 11 -9.035 -10.704 -10.528 1.00 55.33 H new ATOM 0 HG2 PRO A 11 -11.295 -11.333 -8.640 1.00 13.31 H new ATOM 0 HG3 PRO A 11 -10.316 -12.434 -9.588 1.00 13.31 H new ATOM 0 HD2 PRO A 11 -9.840 -12.023 -6.939 1.00 34.43 H new ATOM 0 HD3 PRO A 11 -8.540 -12.390 -8.056 1.00 34.43 H new ATOM 153 N SER A 12 -10.997 -8.686 -7.381 1.00 74.51 N ATOM 154 CA SER A 12 -12.009 -7.755 -6.896 1.00 50.35 C ATOM 155 C SER A 12 -11.359 -6.525 -6.270 1.00 51.54 C ATOM 156 O SER A 12 -11.915 -5.428 -6.309 1.00 34.03 O ATOM 157 CB SER A 12 -12.917 -8.441 -5.875 1.00 35.23 C ATOM 158 OG SER A 12 -13.082 -9.815 -6.181 1.00 15.01 O ATOM 0 H SER A 12 -10.998 -9.591 -6.911 1.00 74.51 H new ATOM 0 HA SER A 12 -12.610 -7.434 -7.747 1.00 50.35 H new ATOM 0 HB2 SER A 12 -12.492 -8.336 -4.877 1.00 35.23 H new ATOM 0 HB3 SER A 12 -13.890 -7.949 -5.860 1.00 35.23 H new ATOM 0 HG SER A 12 -13.665 -10.231 -5.512 1.00 15.01 H new ATOM 164 N ASN A 13 -10.177 -6.716 -5.694 1.00 20.41 N ATOM 165 CA ASN A 13 -9.450 -5.623 -5.058 1.00 71.34 C ATOM 166 C ASN A 13 -7.989 -5.614 -5.497 1.00 21.31 C ATOM 167 O ASN A 13 -7.085 -5.447 -4.678 1.00 13.43 O ATOM 168 CB ASN A 13 -9.537 -5.743 -3.536 1.00 25.25 C ATOM 169 CG ASN A 13 -9.309 -4.416 -2.837 1.00 73.33 C ATOM 170 OD1 ASN A 13 -8.625 -3.536 -3.360 1.00 73.21 O ATOM 171 ND2 ASN A 13 -9.884 -4.267 -1.649 1.00 64.03 N ATOM 0 H ASN A 13 -9.702 -7.618 -5.654 1.00 20.41 H new ATOM 0 HA ASN A 13 -9.909 -4.684 -5.368 1.00 71.34 H new ATOM 0 HB2 ASN A 13 -10.517 -6.132 -3.260 1.00 25.25 H new ATOM 0 HB3 ASN A 13 -8.798 -6.465 -3.188 1.00 25.25 H new ATOM 0 HD21 ASN A 13 -9.767 -3.396 -1.132 1.00 64.03 H new ATOM 0 HD22 ASN A 13 -10.442 -5.024 -1.254 1.00 64.03 H new ATOM 178 N ASP A 14 -7.765 -5.795 -6.794 1.00 31.02 N ATOM 179 CA ASP A 14 -6.414 -5.806 -7.342 1.00 60.03 C ATOM 180 C ASP A 14 -5.628 -4.585 -6.875 1.00 22.21 C ATOM 181 O ASP A 14 -6.115 -3.457 -6.947 1.00 62.33 O ATOM 182 CB ASP A 14 -6.461 -5.843 -8.871 1.00 33.24 C ATOM 183 CG ASP A 14 -5.156 -5.400 -9.501 1.00 41.33 C ATOM 184 OD1 ASP A 14 -4.087 -5.751 -8.960 1.00 42.32 O ATOM 185 OD2 ASP A 14 -5.203 -4.701 -10.535 1.00 54.14 O ATOM 0 H ASP A 14 -8.502 -5.936 -7.485 1.00 31.02 H new ATOM 0 HA ASP A 14 -5.909 -6.701 -6.980 1.00 60.03 H new ATOM 0 HB2 ASP A 14 -6.695 -6.856 -9.200 1.00 33.24 H new ATOM 0 HB3 ASP A 14 -7.268 -5.200 -9.222 1.00 33.24 H new ATOM 190 N GLN A 15 -4.411 -4.820 -6.395 1.00 3.40 N ATOM 191 CA GLN A 15 -3.558 -3.739 -5.914 1.00 55.41 C ATOM 192 C GLN A 15 -2.096 -4.004 -6.258 1.00 35.14 C ATOM 193 O GLN A 15 -1.195 -3.655 -5.495 1.00 11.32 O ATOM 194 CB GLN A 15 -3.717 -3.570 -4.402 1.00 61.10 C ATOM 195 CG GLN A 15 -4.977 -2.819 -4.002 1.00 62.22 C ATOM 196 CD GLN A 15 -5.107 -2.656 -2.501 1.00 33.13 C ATOM 197 OE1 GLN A 15 -6.127 -3.015 -1.912 1.00 34.20 O ATOM 198 NE2 GLN A 15 -4.072 -2.112 -1.872 1.00 20.01 N ATOM 0 H GLN A 15 -3.994 -5.748 -6.329 1.00 3.40 H new ATOM 0 HA GLN A 15 -3.867 -2.819 -6.410 1.00 55.41 H new ATOM 0 HB2 GLN A 15 -3.727 -4.554 -3.934 1.00 61.10 H new ATOM 0 HB3 GLN A 15 -2.849 -3.040 -4.011 1.00 61.10 H new ATOM 0 HG2 GLN A 15 -4.974 -1.835 -4.472 1.00 62.22 H new ATOM 0 HG3 GLN A 15 -5.849 -3.351 -4.383 1.00 62.22 H new ATOM 0 HE21 GLN A 15 -3.246 -1.829 -2.399 1.00 20.01 H new ATOM 0 HE22 GLN A 15 -4.103 -1.977 -0.861 1.00 20.01 H new ATOM 207 N CYS A 16 -1.868 -4.625 -7.410 1.00 41.32 N ATOM 208 CA CYS A 16 -0.516 -4.938 -7.855 1.00 64.43 C ATOM 209 C CYS A 16 0.268 -3.664 -8.154 1.00 42.30 C ATOM 210 O CYS A 16 -0.285 -2.564 -8.142 1.00 15.23 O ATOM 211 CB CYS A 16 -0.559 -5.827 -9.100 1.00 53.11 C ATOM 212 SG CYS A 16 -1.463 -7.391 -8.866 1.00 32.01 S ATOM 0 H CYS A 16 -2.603 -4.922 -8.053 1.00 41.32 H new ATOM 0 HA CYS A 16 -0.011 -5.474 -7.051 1.00 64.43 H new ATOM 0 HB2 CYS A 16 -1.022 -5.271 -9.915 1.00 53.11 H new ATOM 0 HB3 CYS A 16 0.462 -6.052 -9.408 1.00 53.11 H new ATOM 217 N CYS A 17 1.560 -3.819 -8.422 1.00 62.55 N ATOM 218 CA CYS A 17 2.422 -2.683 -8.724 1.00 54.33 C ATOM 219 C CYS A 17 2.236 -2.228 -10.169 1.00 70.22 C ATOM 220 O CYS A 17 2.963 -2.657 -11.065 1.00 61.33 O ATOM 221 CB CYS A 17 3.887 -3.046 -8.477 1.00 31.42 C ATOM 222 SG CYS A 17 4.295 -3.338 -6.725 1.00 71.35 S ATOM 0 H CYS A 17 2.034 -4.722 -8.436 1.00 62.55 H new ATOM 0 HA CYS A 17 2.142 -1.862 -8.064 1.00 54.33 H new ATOM 0 HB2 CYS A 17 4.130 -3.941 -9.050 1.00 31.42 H new ATOM 0 HB3 CYS A 17 4.518 -2.243 -8.857 1.00 31.42 H new ATOM 227 N LYS A 18 1.257 -1.357 -10.388 1.00 44.52 N ATOM 228 CA LYS A 18 0.976 -0.841 -11.723 1.00 35.32 C ATOM 229 C LYS A 18 2.247 -0.319 -12.384 1.00 51.30 C ATOM 230 O LYS A 18 2.403 -0.401 -13.602 1.00 63.32 O ATOM 231 CB LYS A 18 -0.070 0.274 -11.651 1.00 71.21 C ATOM 232 CG LYS A 18 -1.449 -0.211 -11.238 1.00 1.13 C ATOM 233 CD LYS A 18 -2.170 -0.890 -12.390 1.00 22.42 C ATOM 234 CE LYS A 18 -2.851 0.123 -13.296 1.00 40.34 C ATOM 235 NZ LYS A 18 -3.741 -0.534 -14.293 1.00 63.04 N ATOM 0 H LYS A 18 0.644 -0.993 -9.658 1.00 44.52 H new ATOM 0 HA LYS A 18 0.585 -1.660 -12.327 1.00 35.32 H new ATOM 0 HB2 LYS A 18 0.267 1.031 -10.943 1.00 71.21 H new ATOM 0 HB3 LYS A 18 -0.141 0.758 -12.625 1.00 71.21 H new ATOM 0 HG2 LYS A 18 -1.356 -0.908 -10.405 1.00 1.13 H new ATOM 0 HG3 LYS A 18 -2.041 0.633 -10.884 1.00 1.13 H new ATOM 0 HD2 LYS A 18 -1.458 -1.478 -12.970 1.00 22.42 H new ATOM 0 HD3 LYS A 18 -2.912 -1.585 -11.997 1.00 22.42 H new ATOM 0 HE2 LYS A 18 -3.434 0.817 -12.691 1.00 40.34 H new ATOM 0 HE3 LYS A 18 -2.095 0.711 -13.816 1.00 40.34 H new ATOM 0 HZ1 LYS A 18 -4.186 0.191 -14.891 1.00 63.04 H new ATOM 0 HZ2 LYS A 18 -3.181 -1.178 -14.888 1.00 63.04 H new ATOM 0 HZ3 LYS A 18 -4.478 -1.075 -13.797 1.00 63.04 H new ATOM 249 N SER A 19 3.153 0.218 -11.573 1.00 31.22 N ATOM 250 CA SER A 19 4.410 0.756 -12.080 1.00 32.22 C ATOM 251 C SER A 19 5.151 -0.287 -12.911 1.00 23.14 C ATOM 252 O SER A 19 5.803 0.042 -13.902 1.00 33.41 O ATOM 253 CB SER A 19 5.293 1.224 -10.921 1.00 70.35 C ATOM 254 OG SER A 19 5.438 0.205 -9.947 1.00 50.10 O ATOM 0 H SER A 19 3.040 0.292 -10.562 1.00 31.22 H new ATOM 0 HA SER A 19 4.181 1.608 -12.720 1.00 32.22 H new ATOM 0 HB2 SER A 19 6.274 1.511 -11.300 1.00 70.35 H new ATOM 0 HB3 SER A 19 4.856 2.111 -10.462 1.00 70.35 H new ATOM 0 HG SER A 19 6.008 0.528 -9.218 1.00 50.10 H new ATOM 260 N SER A 20 5.047 -1.546 -12.498 1.00 70.40 N ATOM 261 CA SER A 20 5.710 -2.638 -13.201 1.00 23.42 C ATOM 262 C SER A 20 4.739 -3.351 -14.137 1.00 21.31 C ATOM 263 O SER A 20 4.949 -4.507 -14.507 1.00 3.43 O ATOM 264 CB SER A 20 6.296 -3.636 -12.200 1.00 3.23 C ATOM 265 OG SER A 20 7.706 -3.511 -12.121 1.00 72.23 O ATOM 0 H SER A 20 4.510 -1.835 -11.680 1.00 70.40 H new ATOM 0 HA SER A 20 6.518 -2.215 -13.798 1.00 23.42 H new ATOM 0 HB2 SER A 20 5.857 -3.469 -11.216 1.00 3.23 H new ATOM 0 HB3 SER A 20 6.034 -4.651 -12.498 1.00 3.23 H new ATOM 0 HG SER A 20 8.056 -4.158 -11.474 1.00 72.23 H new ATOM 271 N LYS A 21 3.674 -2.654 -14.517 1.00 11.32 N ATOM 272 CA LYS A 21 2.669 -3.217 -15.411 1.00 0.22 C ATOM 273 C LYS A 21 2.210 -4.586 -14.920 1.00 12.15 C ATOM 274 O LYS A 21 2.354 -5.589 -15.620 1.00 52.33 O ATOM 275 CB LYS A 21 3.228 -3.334 -16.831 1.00 11.24 C ATOM 276 CG LYS A 21 2.176 -3.171 -17.914 1.00 34.02 C ATOM 277 CD LYS A 21 1.367 -4.444 -18.102 1.00 3.13 C ATOM 278 CE LYS A 21 0.145 -4.467 -17.196 1.00 42.24 C ATOM 279 NZ LYS A 21 -1.121 -4.340 -17.970 1.00 42.13 N ATOM 0 H LYS A 21 3.484 -1.697 -14.219 1.00 11.32 H new ATOM 0 HA LYS A 21 1.810 -2.546 -15.419 1.00 0.22 H new ATOM 0 HB2 LYS A 21 4.002 -2.579 -16.971 1.00 11.24 H new ATOM 0 HB3 LYS A 21 3.707 -4.306 -16.945 1.00 11.24 H new ATOM 0 HG2 LYS A 21 1.508 -2.350 -17.653 1.00 34.02 H new ATOM 0 HG3 LYS A 21 2.659 -2.903 -18.854 1.00 34.02 H new ATOM 0 HD2 LYS A 21 1.052 -4.526 -19.142 1.00 3.13 H new ATOM 0 HD3 LYS A 21 1.995 -5.310 -17.890 1.00 3.13 H new ATOM 0 HE2 LYS A 21 0.132 -5.397 -16.628 1.00 42.24 H new ATOM 0 HE3 LYS A 21 0.213 -3.653 -16.474 1.00 42.24 H new ATOM 0 HZ1 LYS A 21 -1.930 -4.360 -17.317 1.00 42.13 H new ATOM 0 HZ2 LYS A 21 -1.120 -3.441 -18.493 1.00 42.13 H new ATOM 0 HZ3 LYS A 21 -1.198 -5.131 -18.641 1.00 42.13 H new ATOM 293 N LEU A 22 1.656 -4.621 -13.713 1.00 14.02 N ATOM 294 CA LEU A 22 1.173 -5.868 -13.128 1.00 42.53 C ATOM 295 C LEU A 22 -0.304 -5.762 -12.763 1.00 1.23 C ATOM 296 O LEU A 22 -0.765 -4.722 -12.292 1.00 1.03 O ATOM 297 CB LEU A 22 1.993 -6.223 -11.887 1.00 4.41 C ATOM 298 CG LEU A 22 3.506 -6.318 -12.087 1.00 24.41 C ATOM 299 CD1 LEU A 22 4.241 -5.787 -10.866 1.00 11.20 C ATOM 300 CD2 LEU A 22 3.916 -7.755 -12.374 1.00 64.44 C ATOM 0 H LEU A 22 1.530 -3.801 -13.120 1.00 14.02 H new ATOM 0 HA LEU A 22 1.289 -6.658 -13.870 1.00 42.53 H new ATOM 0 HB2 LEU A 22 1.794 -5.476 -11.119 1.00 4.41 H new ATOM 0 HB3 LEU A 22 1.637 -7.178 -11.502 1.00 4.41 H new ATOM 0 HG LEU A 22 3.779 -5.704 -12.945 1.00 24.41 H new ATOM 0 HD11 LEU A 22 5.316 -5.863 -11.027 1.00 11.20 H new ATOM 0 HD12 LEU A 22 3.971 -4.743 -10.704 1.00 11.20 H new ATOM 0 HD13 LEU A 22 3.963 -6.374 -9.990 1.00 11.20 H new ATOM 0 HD21 LEU A 22 4.996 -7.804 -12.514 1.00 64.44 H new ATOM 0 HD22 LEU A 22 3.629 -8.390 -11.535 1.00 64.44 H new ATOM 0 HD23 LEU A 22 3.417 -8.102 -13.279 1.00 64.44 H new ATOM 312 N VAL A 23 -1.041 -6.846 -12.981 1.00 34.01 N ATOM 313 CA VAL A 23 -2.466 -6.877 -12.671 1.00 42.34 C ATOM 314 C VAL A 23 -2.897 -8.262 -12.203 1.00 4.03 C ATOM 315 O VAL A 23 -2.510 -9.275 -12.786 1.00 62.11 O ATOM 316 CB VAL A 23 -3.314 -6.473 -13.892 1.00 12.12 C ATOM 317 CG1 VAL A 23 -4.796 -6.527 -13.553 1.00 52.55 C ATOM 318 CG2 VAL A 23 -2.920 -5.087 -14.379 1.00 41.20 C ATOM 0 H VAL A 23 -0.675 -7.715 -13.371 1.00 34.01 H new ATOM 0 HA VAL A 23 -2.631 -6.158 -11.868 1.00 42.34 H new ATOM 0 HB VAL A 23 -3.123 -7.183 -14.697 1.00 12.12 H new ATOM 0 HG11 VAL A 23 -5.380 -6.239 -14.427 1.00 52.55 H new ATOM 0 HG12 VAL A 23 -5.065 -7.541 -13.256 1.00 52.55 H new ATOM 0 HG13 VAL A 23 -5.007 -5.840 -12.733 1.00 52.55 H new ATOM 0 HG21 VAL A 23 -3.529 -4.818 -15.242 1.00 41.20 H new ATOM 0 HG22 VAL A 23 -3.080 -4.362 -13.581 1.00 41.20 H new ATOM 0 HG23 VAL A 23 -1.868 -5.087 -14.663 1.00 41.20 H new ATOM 328 N CYS A 24 -3.701 -8.299 -11.145 1.00 65.33 N ATOM 329 CA CYS A 24 -4.185 -9.560 -10.597 1.00 33.03 C ATOM 330 C CYS A 24 -5.251 -10.173 -11.501 1.00 2.20 C ATOM 331 O CYS A 24 -6.341 -9.623 -11.654 1.00 14.14 O ATOM 332 CB CYS A 24 -4.755 -9.344 -9.193 1.00 64.21 C ATOM 333 SG CYS A 24 -4.619 -10.798 -8.104 1.00 22.20 S ATOM 0 H CYS A 24 -4.031 -7.470 -10.651 1.00 65.33 H new ATOM 0 HA CYS A 24 -3.343 -10.249 -10.539 1.00 33.03 H new ATOM 0 HB2 CYS A 24 -4.238 -8.505 -8.728 1.00 64.21 H new ATOM 0 HB3 CYS A 24 -5.805 -9.064 -9.278 1.00 64.21 H new ATOM 338 N SER A 25 -4.927 -11.315 -12.098 1.00 65.21 N ATOM 339 CA SER A 25 -5.854 -12.002 -12.990 1.00 42.41 C ATOM 340 C SER A 25 -6.937 -12.725 -12.196 1.00 11.34 C ATOM 341 O SER A 25 -6.708 -13.162 -11.068 1.00 23.11 O ATOM 342 CB SER A 25 -5.101 -12.999 -13.873 1.00 13.00 C ATOM 343 OG SER A 25 -5.722 -13.127 -15.141 1.00 5.03 O ATOM 0 H SER A 25 -4.029 -11.785 -11.980 1.00 65.21 H new ATOM 0 HA SER A 25 -6.331 -11.254 -13.624 1.00 42.41 H new ATOM 0 HB2 SER A 25 -4.070 -12.670 -14.001 1.00 13.00 H new ATOM 0 HB3 SER A 25 -5.067 -13.971 -13.382 1.00 13.00 H new ATOM 0 HG SER A 25 -5.221 -13.768 -15.687 1.00 5.03 H new ATOM 349 N ARG A 26 -8.118 -12.846 -12.793 1.00 32.33 N ATOM 350 CA ARG A 26 -9.238 -13.515 -12.141 1.00 52.15 C ATOM 351 C ARG A 26 -9.077 -15.031 -12.203 1.00 3.00 C ATOM 352 O ARG A 26 -9.578 -15.755 -11.342 1.00 65.25 O ATOM 353 CB ARG A 26 -10.557 -13.105 -12.799 1.00 50.33 C ATOM 354 CG ARG A 26 -10.839 -11.613 -12.721 1.00 22.22 C ATOM 355 CD ARG A 26 -11.761 -11.161 -13.842 1.00 40.31 C ATOM 356 NE ARG A 26 -11.576 -9.749 -14.167 1.00 11.23 N ATOM 357 CZ ARG A 26 -12.093 -9.169 -15.244 1.00 12.40 C ATOM 358 NH1 ARG A 26 -12.823 -9.875 -16.096 1.00 34.34 N ATOM 359 NH2 ARG A 26 -11.881 -7.879 -15.471 1.00 4.42 N ATOM 0 H ARG A 26 -8.324 -12.490 -13.726 1.00 32.33 H new ATOM 0 HA ARG A 26 -9.251 -13.211 -11.094 1.00 52.15 H new ATOM 0 HB2 ARG A 26 -10.541 -13.409 -13.846 1.00 50.33 H new ATOM 0 HB3 ARG A 26 -11.375 -13.646 -12.323 1.00 50.33 H new ATOM 0 HG2 ARG A 26 -11.292 -11.377 -11.758 1.00 22.22 H new ATOM 0 HG3 ARG A 26 -9.901 -11.061 -12.775 1.00 22.22 H new ATOM 0 HD2 ARG A 26 -11.575 -11.765 -14.730 1.00 40.31 H new ATOM 0 HD3 ARG A 26 -12.797 -11.333 -13.551 1.00 40.31 H new ATOM 0 HE ARG A 26 -11.019 -9.177 -13.532 1.00 11.23 H new ATOM 0 HH11 ARG A 26 -12.989 -10.867 -15.925 1.00 34.34 H new ATOM 0 HH12 ARG A 26 -13.219 -9.426 -16.922 1.00 34.34 H new ATOM 0 HH21 ARG A 26 -11.320 -7.332 -14.818 1.00 4.42 H new ATOM 0 HH22 ARG A 26 -12.279 -7.435 -16.299 1.00 4.42 H new ATOM 373 N LYS A 27 -8.374 -15.505 -13.227 1.00 14.24 N ATOM 374 CA LYS A 27 -8.145 -16.934 -13.401 1.00 73.15 C ATOM 375 C LYS A 27 -6.865 -17.370 -12.697 1.00 22.24 C ATOM 376 O LYS A 27 -6.810 -18.441 -12.091 1.00 35.20 O ATOM 377 CB LYS A 27 -8.064 -17.280 -14.890 1.00 22.10 C ATOM 378 CG LYS A 27 -8.510 -18.696 -15.211 1.00 14.03 C ATOM 379 CD LYS A 27 -8.503 -18.957 -16.708 1.00 34.35 C ATOM 380 CE LYS A 27 -7.088 -18.970 -17.265 1.00 11.54 C ATOM 381 NZ LYS A 27 -7.031 -19.581 -18.621 1.00 53.23 N ATOM 0 H LYS A 27 -7.953 -14.920 -13.949 1.00 14.24 H new ATOM 0 HA LYS A 27 -8.984 -17.468 -12.954 1.00 73.15 H new ATOM 0 HB2 LYS A 27 -8.680 -16.578 -15.452 1.00 22.10 H new ATOM 0 HB3 LYS A 27 -7.037 -17.146 -15.230 1.00 22.10 H new ATOM 0 HG2 LYS A 27 -7.851 -19.408 -14.714 1.00 14.03 H new ATOM 0 HG3 LYS A 27 -9.513 -18.861 -14.817 1.00 14.03 H new ATOM 0 HD2 LYS A 27 -8.985 -19.913 -16.914 1.00 34.35 H new ATOM 0 HD3 LYS A 27 -9.088 -18.189 -17.215 1.00 34.35 H new ATOM 0 HE2 LYS A 27 -6.706 -17.950 -17.310 1.00 11.54 H new ATOM 0 HE3 LYS A 27 -6.437 -19.525 -16.589 1.00 11.54 H new ATOM 0 HZ1 LYS A 27 -6.050 -19.571 -18.965 1.00 53.23 H new ATOM 0 HZ2 LYS A 27 -7.371 -20.563 -18.574 1.00 53.23 H new ATOM 0 HZ3 LYS A 27 -7.632 -19.037 -19.272 1.00 53.23 H new ATOM 395 N THR A 28 -5.835 -16.533 -12.778 1.00 32.02 N ATOM 396 CA THR A 28 -4.556 -16.832 -12.148 1.00 4.14 C ATOM 397 C THR A 28 -4.555 -16.417 -10.681 1.00 22.02 C ATOM 398 O THR A 28 -3.886 -17.035 -9.852 1.00 14.53 O ATOM 399 CB THR A 28 -3.394 -16.123 -12.870 1.00 74.33 C ATOM 400 OG1 THR A 28 -3.231 -14.798 -12.353 1.00 74.03 O ATOM 401 CG2 THR A 28 -3.647 -16.061 -14.369 1.00 55.11 C ATOM 0 H THR A 28 -5.862 -15.642 -13.274 1.00 32.02 H new ATOM 0 HA THR A 28 -4.414 -17.910 -12.218 1.00 4.14 H new ATOM 0 HB THR A 28 -2.483 -16.695 -12.694 1.00 74.33 H new ATOM 0 HG1 THR A 28 -2.422 -14.759 -11.802 1.00 74.03 H new ATOM 0 HG21 THR A 28 -2.814 -15.556 -14.858 1.00 55.11 H new ATOM 0 HG22 THR A 28 -3.741 -17.072 -14.764 1.00 55.11 H new ATOM 0 HG23 THR A 28 -4.568 -15.510 -14.560 1.00 55.11 H new ATOM 409 N ARG A 29 -5.308 -15.368 -10.367 1.00 33.21 N ATOM 410 CA ARG A 29 -5.394 -14.871 -8.999 1.00 42.21 C ATOM 411 C ARG A 29 -4.028 -14.406 -8.503 1.00 65.22 C ATOM 412 O ARG A 29 -3.720 -14.509 -7.316 1.00 24.12 O ATOM 413 CB ARG A 29 -5.942 -15.957 -8.072 1.00 74.12 C ATOM 414 CG ARG A 29 -7.438 -16.187 -8.221 1.00 5.43 C ATOM 415 CD ARG A 29 -7.935 -17.258 -7.263 1.00 64.11 C ATOM 416 NE ARG A 29 -7.586 -18.602 -7.717 1.00 14.12 N ATOM 417 CZ ARG A 29 -8.087 -19.711 -7.183 1.00 53.53 C ATOM 418 NH1 ARG A 29 -8.954 -19.636 -6.183 1.00 10.32 N ATOM 419 NH2 ARG A 29 -7.722 -20.897 -7.651 1.00 63.21 N ATOM 0 H ARG A 29 -5.867 -14.846 -11.041 1.00 33.21 H new ATOM 0 HA ARG A 29 -6.074 -14.019 -8.991 1.00 42.21 H new ATOM 0 HB2 ARG A 29 -5.418 -16.892 -8.271 1.00 74.12 H new ATOM 0 HB3 ARG A 29 -5.726 -15.684 -7.039 1.00 74.12 H new ATOM 0 HG2 ARG A 29 -7.971 -15.255 -8.034 1.00 5.43 H new ATOM 0 HG3 ARG A 29 -7.662 -16.482 -9.246 1.00 5.43 H new ATOM 0 HD2 ARG A 29 -7.508 -17.087 -6.275 1.00 64.11 H new ATOM 0 HD3 ARG A 29 -9.017 -17.179 -7.161 1.00 64.11 H new ATOM 0 HE ARG A 29 -6.922 -18.694 -8.486 1.00 14.12 H new ATOM 0 HH11 ARG A 29 -9.238 -18.725 -5.822 1.00 10.32 H new ATOM 0 HH12 ARG A 29 -9.337 -20.489 -5.775 1.00 10.32 H new ATOM 0 HH21 ARG A 29 -7.056 -20.958 -8.421 1.00 63.21 H new ATOM 0 HH22 ARG A 29 -8.107 -21.748 -7.241 1.00 63.21 H new ATOM 433 N TRP A 30 -3.214 -13.896 -9.420 1.00 65.11 N ATOM 434 CA TRP A 30 -1.880 -13.416 -9.076 1.00 22.41 C ATOM 435 C TRP A 30 -1.412 -12.353 -10.064 1.00 31.15 C ATOM 436 O TRP A 30 -1.800 -12.364 -11.232 1.00 42.42 O ATOM 437 CB TRP A 30 -0.887 -14.580 -9.052 1.00 53.11 C ATOM 438 CG TRP A 30 -0.440 -15.007 -10.417 1.00 43.13 C ATOM 439 CD1 TRP A 30 0.224 -14.246 -11.337 1.00 73.44 C ATOM 440 CD2 TRP A 30 -0.625 -16.294 -11.016 1.00 51.03 C ATOM 441 NE1 TRP A 30 0.462 -14.983 -12.472 1.00 72.25 N ATOM 442 CE2 TRP A 30 -0.048 -16.243 -12.300 1.00 52.24 C ATOM 443 CE3 TRP A 30 -1.220 -17.485 -10.592 1.00 72.24 C ATOM 444 CZ2 TRP A 30 -0.052 -17.337 -13.162 1.00 5.33 C ATOM 445 CZ3 TRP A 30 -1.223 -18.570 -11.449 1.00 0.24 C ATOM 446 CH2 TRP A 30 -0.641 -18.490 -12.721 1.00 32.22 C ATOM 0 H TRP A 30 -3.454 -13.804 -10.407 1.00 65.11 H new ATOM 0 HA TRP A 30 -1.927 -12.967 -8.084 1.00 22.41 H new ATOM 0 HB2 TRP A 30 -0.015 -14.292 -8.465 1.00 53.11 H new ATOM 0 HB3 TRP A 30 -1.346 -15.429 -8.545 1.00 53.11 H new ATOM 0 HD1 TRP A 30 0.518 -13.217 -11.193 1.00 73.44 H new ATOM 0 HE1 TRP A 30 0.941 -14.647 -13.307 1.00 72.25 H new ATOM 0 HE3 TRP A 30 -1.669 -17.557 -9.613 1.00 72.24 H new ATOM 0 HZ2 TRP A 30 0.394 -17.277 -14.144 1.00 5.33 H new ATOM 0 HZ3 TRP A 30 -1.682 -19.495 -11.133 1.00 0.24 H new ATOM 0 HH2 TRP A 30 -0.658 -19.356 -13.366 1.00 32.22 H new ATOM 457 N CYS A 31 -0.577 -11.436 -9.587 1.00 63.04 N ATOM 458 CA CYS A 31 -0.056 -10.365 -10.428 1.00 62.14 C ATOM 459 C CYS A 31 0.805 -10.928 -11.556 1.00 32.45 C ATOM 460 O CYS A 31 1.884 -11.471 -11.317 1.00 2.55 O ATOM 461 CB CYS A 31 0.763 -9.382 -9.589 1.00 52.25 C ATOM 462 SG CYS A 31 -0.129 -8.710 -8.150 1.00 55.14 S ATOM 0 H CYS A 31 -0.247 -11.413 -8.622 1.00 63.04 H new ATOM 0 HA CYS A 31 -0.903 -9.839 -10.869 1.00 62.14 H new ATOM 0 HB2 CYS A 31 1.667 -9.883 -9.241 1.00 52.25 H new ATOM 0 HB3 CYS A 31 1.081 -8.555 -10.224 1.00 52.25 H new ATOM 467 N LYS A 32 0.320 -10.796 -12.785 1.00 73.14 N ATOM 468 CA LYS A 32 1.043 -11.290 -13.951 1.00 44.41 C ATOM 469 C LYS A 32 1.674 -10.138 -14.727 1.00 64.14 C ATOM 470 O LYS A 32 1.151 -9.024 -14.738 1.00 11.03 O ATOM 471 CB LYS A 32 0.103 -12.079 -14.864 1.00 70.42 C ATOM 472 CG LYS A 32 -0.838 -11.203 -15.672 1.00 72.13 C ATOM 473 CD LYS A 32 -2.087 -11.962 -16.089 1.00 63.25 C ATOM 474 CE LYS A 32 -2.618 -11.469 -17.427 1.00 21.22 C ATOM 475 NZ LYS A 32 -1.850 -12.034 -18.571 1.00 2.12 N ATOM 0 H LYS A 32 -0.572 -10.350 -13.000 1.00 73.14 H new ATOM 0 HA LYS A 32 1.838 -11.949 -13.602 1.00 44.41 H new ATOM 0 HB2 LYS A 32 0.698 -12.685 -15.547 1.00 70.42 H new ATOM 0 HB3 LYS A 32 -0.486 -12.767 -14.258 1.00 70.42 H new ATOM 0 HG2 LYS A 32 -1.121 -10.331 -15.082 1.00 72.13 H new ATOM 0 HG3 LYS A 32 -0.322 -10.834 -16.559 1.00 72.13 H new ATOM 0 HD2 LYS A 32 -1.862 -13.026 -16.155 1.00 63.25 H new ATOM 0 HD3 LYS A 32 -2.856 -11.846 -15.326 1.00 63.25 H new ATOM 0 HE2 LYS A 32 -3.668 -11.743 -17.524 1.00 21.22 H new ATOM 0 HE3 LYS A 32 -2.568 -10.381 -17.459 1.00 21.22 H new ATOM 0 HZ1 LYS A 32 -2.243 -11.674 -19.464 1.00 2.12 H new ATOM 0 HZ2 LYS A 32 -0.852 -11.751 -18.493 1.00 2.12 H new ATOM 0 HZ3 LYS A 32 -1.918 -13.072 -18.556 1.00 2.12 H new ATOM 489 N TRP A 33 2.799 -10.415 -15.377 1.00 3.14 N ATOM 490 CA TRP A 33 3.500 -9.402 -16.157 1.00 43.51 C ATOM 491 C TRP A 33 2.961 -9.342 -17.582 1.00 33.12 C ATOM 492 O TRP A 33 3.163 -10.265 -18.370 1.00 25.31 O ATOM 493 CB TRP A 33 5.002 -9.693 -16.179 1.00 34.22 C ATOM 494 CG TRP A 33 5.845 -8.459 -16.280 1.00 42.52 C ATOM 495 CD1 TRP A 33 5.450 -7.231 -16.729 1.00 43.32 C ATOM 496 CD2 TRP A 33 7.227 -8.333 -15.927 1.00 30.42 C ATOM 497 NE1 TRP A 33 6.503 -6.350 -16.676 1.00 45.22 N ATOM 498 CE2 TRP A 33 7.604 -7.001 -16.187 1.00 24.43 C ATOM 499 CE3 TRP A 33 8.181 -9.216 -15.414 1.00 44.11 C ATOM 500 CZ2 TRP A 33 8.895 -6.534 -15.952 1.00 71.41 C ATOM 501 CZ3 TRP A 33 9.462 -8.751 -15.182 1.00 71.01 C ATOM 502 CH2 TRP A 33 9.809 -7.420 -15.450 1.00 62.21 C ATOM 0 H TRP A 33 3.245 -11.332 -15.379 1.00 3.14 H new ATOM 0 HA TRP A 33 3.331 -8.435 -15.683 1.00 43.51 H new ATOM 0 HB2 TRP A 33 5.273 -10.236 -15.274 1.00 34.22 H new ATOM 0 HB3 TRP A 33 5.226 -10.347 -17.022 1.00 34.22 H new ATOM 0 HD1 TRP A 33 4.456 -6.988 -17.075 1.00 43.32 H new ATOM 0 HE1 TRP A 33 6.470 -5.370 -16.956 1.00 45.22 H new ATOM 0 HE3 TRP A 33 7.922 -10.243 -15.203 1.00 44.11 H new ATOM 0 HZ2 TRP A 33 9.165 -5.509 -16.159 1.00 71.41 H new ATOM 0 HZ3 TRP A 33 10.208 -9.425 -14.788 1.00 71.01 H new ATOM 0 HH2 TRP A 33 10.818 -7.087 -15.256 1.00 62.21 H new ATOM 513 N GLN A 34 2.274 -8.251 -17.905 1.00 32.10 N ATOM 514 CA GLN A 34 1.705 -8.073 -19.236 1.00 22.32 C ATOM 515 C GLN A 34 2.638 -7.254 -20.121 1.00 42.14 C ATOM 516 O GLN A 34 3.277 -6.309 -19.659 1.00 5.35 O ATOM 517 CB GLN A 34 0.340 -7.390 -19.143 1.00 11.20 C ATOM 518 CG GLN A 34 -0.831 -8.357 -19.218 1.00 2.42 C ATOM 519 CD GLN A 34 -1.988 -7.810 -20.030 1.00 12.20 C ATOM 520 OE1 GLN A 34 -3.059 -7.524 -19.492 1.00 45.15 O ATOM 521 NE2 GLN A 34 -1.779 -7.661 -21.333 1.00 34.01 N ATOM 0 H GLN A 34 2.098 -7.477 -17.264 1.00 32.10 H new ATOM 0 HA GLN A 34 1.580 -9.058 -19.685 1.00 22.32 H new ATOM 0 HB2 GLN A 34 0.283 -6.836 -18.206 1.00 11.20 H new ATOM 0 HB3 GLN A 34 0.252 -6.662 -19.950 1.00 11.20 H new ATOM 0 HG2 GLN A 34 -0.495 -9.296 -19.658 1.00 2.42 H new ATOM 0 HG3 GLN A 34 -1.175 -8.584 -18.209 1.00 2.42 H new ATOM 0 HE21 GLN A 34 -0.876 -7.911 -21.737 1.00 34.01 H new ATOM 0 HE22 GLN A 34 -2.521 -7.297 -21.930 1.00 34.01 H new ATOM 530 N ILE A 35 2.711 -7.623 -21.396 1.00 3.52 N ATOM 531 CA ILE A 35 3.566 -6.921 -22.346 1.00 13.23 C ATOM 532 C ILE A 35 2.955 -5.583 -22.750 1.00 60.45 C ATOM 533 O ILE A 35 1.734 -5.426 -22.767 1.00 2.32 O ATOM 534 CB ILE A 35 3.812 -7.764 -23.611 1.00 0.22 C ATOM 535 CG1 ILE A 35 4.764 -7.033 -24.560 1.00 0.22 C ATOM 536 CG2 ILE A 35 2.495 -8.072 -24.307 1.00 13.12 C ATOM 537 CD1 ILE A 35 6.133 -6.781 -23.967 1.00 72.21 C ATOM 0 H ILE A 35 2.189 -8.403 -21.795 1.00 3.52 H new ATOM 0 HA ILE A 35 4.518 -6.746 -21.845 1.00 13.23 H new ATOM 0 HB ILE A 35 4.274 -8.706 -23.317 1.00 0.22 H new ATOM 0 HG12 ILE A 35 4.875 -7.618 -25.473 1.00 0.22 H new ATOM 0 HG13 ILE A 35 4.319 -6.080 -24.845 1.00 0.22 H new ATOM 0 HG21 ILE A 35 2.686 -8.668 -25.199 1.00 13.12 H new ATOM 0 HG22 ILE A 35 1.847 -8.629 -23.630 1.00 13.12 H new ATOM 0 HG23 ILE A 35 2.007 -7.140 -24.591 1.00 13.12 H new ATOM 0 HD11 ILE A 35 6.754 -6.260 -24.695 1.00 72.21 H new ATOM 0 HD12 ILE A 35 6.034 -6.170 -23.070 1.00 72.21 H new ATOM 0 HD13 ILE A 35 6.598 -7.732 -23.708 1.00 72.21 H new