USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 289 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 1 ALA N :NH3+ -132:sc= -1.24! (180deg=-6.37!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 1.07 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0706 USER MOD Single : A 8 ASN : amide:sc= 0.0436 K(o=0.044,f=-1.5) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.955 K(o=-0.95,f=-2.7!) USER MOD Single : A 33 LYS NZ :NH3+ -124:sc= -0.584 (180deg=-0.996) USER MOD Single : A 37 SER OG : rot 91:sc= 0.565 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.000 4.963 4.116 1.00 1.02 N ATOM 2 CA ALA A 1 -5.881 6.002 4.720 1.00 0.97 C ATOM 3 C ALA A 1 -5.290 7.394 4.470 1.00 0.77 C ATOM 4 O ALA A 1 -5.939 8.232 3.881 1.00 0.85 O ATOM 5 CB ALA A 1 -6.023 5.764 6.226 1.00 1.04 C ATOM 0 H1 ALA A 1 -5.577 4.299 3.561 1.00 1.02 H new ATOM 0 H2 ALA A 1 -4.302 5.419 3.494 1.00 1.02 H new ATOM 0 H3 ALA A 1 -4.506 4.445 4.871 1.00 1.02 H new ATOM 0 HA ALA A 1 -6.866 5.940 4.258 1.00 0.97 H new ATOM 0 HB1 ALA A 1 -6.669 6.529 6.656 1.00 1.04 H new ATOM 0 HB2 ALA A 1 -6.460 4.781 6.399 1.00 1.04 H new ATOM 0 HB3 ALA A 1 -5.041 5.812 6.696 1.00 1.04 H new ATOM 13 N PRO A 2 -4.074 7.610 4.920 1.00 0.62 N ATOM 14 CA PRO A 2 -3.397 8.905 4.743 1.00 0.53 C ATOM 15 C PRO A 2 -2.875 9.033 3.311 1.00 0.48 C ATOM 16 O PRO A 2 -3.032 8.138 2.505 1.00 0.52 O ATOM 17 CB PRO A 2 -2.240 8.850 5.746 1.00 0.59 C ATOM 18 CG PRO A 2 -1.976 7.353 6.027 1.00 0.69 C ATOM 19 CD PRO A 2 -3.263 6.600 5.637 1.00 0.72 C ATOM 0 HA PRO A 2 -4.052 9.761 4.909 1.00 0.53 H new ATOM 0 HB2 PRO A 2 -1.351 9.331 5.340 1.00 0.59 H new ATOM 0 HB3 PRO A 2 -2.497 9.378 6.664 1.00 0.59 H new ATOM 0 HG2 PRO A 2 -1.126 6.994 5.447 1.00 0.69 H new ATOM 0 HG3 PRO A 2 -1.736 7.192 7.078 1.00 0.69 H new ATOM 0 HD2 PRO A 2 -3.045 5.741 5.002 1.00 0.72 H new ATOM 0 HD3 PRO A 2 -3.785 6.222 6.516 1.00 0.72 H new ATOM 27 N LEU A 3 -2.256 10.135 2.990 1.00 0.52 N ATOM 28 CA LEU A 3 -1.724 10.312 1.611 1.00 0.56 C ATOM 29 C LEU A 3 -0.535 9.377 1.419 1.00 0.46 C ATOM 30 O LEU A 3 -0.576 8.460 0.623 1.00 0.50 O ATOM 31 CB LEU A 3 -1.274 11.762 1.413 1.00 0.70 C ATOM 32 CG LEU A 3 -2.448 12.705 1.687 1.00 0.81 C ATOM 33 CD1 LEU A 3 -1.996 14.154 1.495 1.00 1.06 C ATOM 34 CD2 LEU A 3 -3.589 12.396 0.712 1.00 0.99 C ATOM 0 H LEU A 3 -2.096 10.919 3.622 1.00 0.52 H new ATOM 0 HA LEU A 3 -2.501 10.079 0.883 1.00 0.56 H new ATOM 0 HB2 LEU A 3 -0.446 11.991 2.084 1.00 0.70 H new ATOM 0 HB3 LEU A 3 -0.909 11.905 0.396 1.00 0.70 H new ATOM 0 HG LEU A 3 -2.794 12.564 2.711 1.00 0.81 H new ATOM 0 HD11 LEU A 3 -2.833 14.825 1.690 1.00 1.06 H new ATOM 0 HD12 LEU A 3 -1.183 14.376 2.187 1.00 1.06 H new ATOM 0 HD13 LEU A 3 -1.650 14.294 0.471 1.00 1.06 H new ATOM 0 HD21 LEU A 3 -4.426 13.067 0.906 1.00 0.99 H new ATOM 0 HD22 LEU A 3 -3.241 12.537 -0.311 1.00 0.99 H new ATOM 0 HD23 LEU A 3 -3.913 11.364 0.846 1.00 0.99 H new ATOM 46 N SER A 4 0.520 9.591 2.153 1.00 0.43 N ATOM 47 CA SER A 4 1.705 8.705 2.025 1.00 0.45 C ATOM 48 C SER A 4 1.587 7.581 3.054 1.00 0.38 C ATOM 49 O SER A 4 0.846 7.685 4.011 1.00 0.52 O ATOM 50 CB SER A 4 2.971 9.518 2.290 1.00 0.56 C ATOM 51 OG SER A 4 2.609 10.867 2.562 1.00 0.66 O ATOM 0 H SER A 4 0.611 10.343 2.836 1.00 0.43 H new ATOM 0 HA SER A 4 1.755 8.282 1.022 1.00 0.45 H new ATOM 0 HB2 SER A 4 3.518 9.098 3.134 1.00 0.56 H new ATOM 0 HB3 SER A 4 3.634 9.473 1.426 1.00 0.56 H new ATOM 0 HG SER A 4 3.417 11.394 2.735 1.00 0.66 H new ATOM 57 N CYS A 5 2.303 6.509 2.871 1.00 0.36 N ATOM 58 CA CYS A 5 2.213 5.390 3.847 1.00 0.38 C ATOM 59 C CYS A 5 3.459 5.373 4.733 1.00 0.38 C ATOM 60 O CYS A 5 4.046 4.337 4.972 1.00 0.48 O ATOM 61 CB CYS A 5 2.104 4.063 3.094 1.00 0.52 C ATOM 62 SG CYS A 5 0.890 3.006 3.921 1.00 0.69 S ATOM 0 H CYS A 5 2.944 6.359 2.092 1.00 0.36 H new ATOM 0 HA CYS A 5 1.330 5.529 4.471 1.00 0.38 H new ATOM 0 HB2 CYS A 5 1.805 4.241 2.061 1.00 0.52 H new ATOM 0 HB3 CYS A 5 3.074 3.568 3.064 1.00 0.52 H new ATOM 67 N GLY A 6 3.867 6.508 5.228 1.00 0.44 N ATOM 68 CA GLY A 6 5.073 6.544 6.102 1.00 0.54 C ATOM 69 C GLY A 6 4.719 5.974 7.478 1.00 0.55 C ATOM 70 O GLY A 6 5.519 5.314 8.109 1.00 0.59 O ATOM 0 H GLY A 6 3.419 7.410 5.066 1.00 0.44 H new ATOM 0 HA2 GLY A 6 5.879 5.965 5.652 1.00 0.54 H new ATOM 0 HA3 GLY A 6 5.433 7.568 6.202 1.00 0.54 H new ATOM 74 N ARG A 7 3.524 6.224 7.947 1.00 0.56 N ATOM 75 CA ARG A 7 3.114 5.698 9.280 1.00 0.61 C ATOM 76 C ARG A 7 3.092 4.171 9.240 1.00 0.56 C ATOM 77 O ARG A 7 3.561 3.509 10.144 1.00 0.60 O ATOM 78 CB ARG A 7 1.713 6.213 9.623 1.00 0.69 C ATOM 79 CG ARG A 7 1.599 6.436 11.134 1.00 0.98 C ATOM 80 CD ARG A 7 0.353 5.721 11.663 1.00 1.17 C ATOM 81 NE ARG A 7 0.439 4.265 11.354 1.00 1.46 N ATOM 82 CZ ARG A 7 0.808 3.425 12.285 1.00 1.99 C ATOM 83 NH1 ARG A 7 -0.067 2.996 13.159 1.00 2.71 N ATOM 84 NH2 ARG A 7 2.054 3.019 12.345 1.00 1.99 N ATOM 0 H ARG A 7 2.813 6.772 7.462 1.00 0.56 H new ATOM 0 HA ARG A 7 3.824 6.035 10.036 1.00 0.61 H new ATOM 0 HB2 ARG A 7 1.518 7.145 9.093 1.00 0.69 H new ATOM 0 HB3 ARG A 7 0.961 5.496 9.294 1.00 0.69 H new ATOM 0 HG2 ARG A 7 2.489 6.058 11.636 1.00 0.98 H new ATOM 0 HG3 ARG A 7 1.539 7.502 11.351 1.00 0.98 H new ATOM 0 HD2 ARG A 7 0.266 5.870 12.739 1.00 1.17 H new ATOM 0 HD3 ARG A 7 -0.542 6.146 11.209 1.00 1.17 H new ATOM 0 HE ARG A 7 0.211 3.926 10.420 1.00 1.46 H new ATOM 0 HH11 ARG A 7 -1.034 3.317 13.112 1.00 2.71 H new ATOM 0 HH12 ARG A 7 0.218 2.340 13.887 1.00 2.71 H new ATOM 0 HH21 ARG A 7 2.734 3.359 11.665 1.00 1.99 H new ATOM 0 HH22 ARG A 7 2.342 2.364 13.071 1.00 1.99 H new ATOM 98 N ASN A 8 2.549 3.605 8.200 1.00 0.55 N ATOM 99 CA ASN A 8 2.496 2.121 8.102 1.00 0.56 C ATOM 100 C ASN A 8 3.848 1.597 7.628 1.00 0.51 C ATOM 101 O ASN A 8 4.208 0.464 7.878 1.00 0.58 O ATOM 102 CB ASN A 8 1.420 1.709 7.096 1.00 0.60 C ATOM 103 CG ASN A 8 0.035 1.975 7.686 1.00 0.71 C ATOM 104 OD1 ASN A 8 -0.259 3.078 8.105 1.00 1.18 O ATOM 105 ND2 ASN A 8 -0.838 1.005 7.738 1.00 0.80 N ATOM 0 H ASN A 8 2.139 4.107 7.412 1.00 0.55 H new ATOM 0 HA ASN A 8 2.259 1.704 9.081 1.00 0.56 H new ATOM 0 HB2 ASN A 8 1.544 2.267 6.168 1.00 0.60 H new ATOM 0 HB3 ASN A 8 1.524 0.652 6.850 1.00 0.60 H new ATOM 0 HD21 ASN A 8 -1.765 1.173 8.130 1.00 0.80 H new ATOM 0 HD22 ASN A 8 -0.593 0.079 7.387 1.00 0.80 H new ATOM 112 N GLY A 9 4.599 2.407 6.934 1.00 0.49 N ATOM 113 CA GLY A 9 5.922 1.949 6.438 1.00 0.49 C ATOM 114 C GLY A 9 5.705 1.013 5.252 1.00 0.43 C ATOM 115 O GLY A 9 6.046 -0.152 5.297 1.00 0.58 O ATOM 0 H GLY A 9 4.351 3.366 6.690 1.00 0.49 H new ATOM 0 HA2 GLY A 9 6.529 2.803 6.139 1.00 0.49 H new ATOM 0 HA3 GLY A 9 6.465 1.434 7.231 1.00 0.49 H new ATOM 119 N GLY A 10 5.134 1.512 4.191 1.00 0.37 N ATOM 120 CA GLY A 10 4.892 0.650 3.004 1.00 0.36 C ATOM 121 C GLY A 10 4.884 1.516 1.747 1.00 0.34 C ATOM 122 O GLY A 10 4.850 2.728 1.818 1.00 0.42 O ATOM 0 H GLY A 10 4.825 2.479 4.096 1.00 0.37 H new ATOM 0 HA2 GLY A 10 5.667 -0.113 2.930 1.00 0.36 H new ATOM 0 HA3 GLY A 10 3.940 0.128 3.107 1.00 0.36 H new ATOM 126 N VAL A 11 4.914 0.906 0.595 1.00 0.31 N ATOM 127 CA VAL A 11 4.909 1.697 -0.663 1.00 0.34 C ATOM 128 C VAL A 11 3.465 1.902 -1.120 1.00 0.30 C ATOM 129 O VAL A 11 2.630 1.035 -0.971 1.00 0.37 O ATOM 130 CB VAL A 11 5.687 0.945 -1.744 1.00 0.40 C ATOM 131 CG1 VAL A 11 6.228 1.939 -2.772 1.00 0.65 C ATOM 132 CG2 VAL A 11 6.857 0.193 -1.102 1.00 0.40 C ATOM 0 H VAL A 11 4.942 -0.106 0.472 1.00 0.31 H new ATOM 0 HA VAL A 11 5.380 2.665 -0.490 1.00 0.34 H new ATOM 0 HB VAL A 11 5.023 0.236 -2.238 1.00 0.40 H new ATOM 0 HG11 VAL A 11 6.782 1.401 -3.541 1.00 0.65 H new ATOM 0 HG12 VAL A 11 5.398 2.476 -3.231 1.00 0.65 H new ATOM 0 HG13 VAL A 11 6.890 2.649 -2.278 1.00 0.65 H new ATOM 0 HG21 VAL A 11 7.412 -0.343 -1.872 1.00 0.40 H new ATOM 0 HG22 VAL A 11 7.519 0.904 -0.607 1.00 0.40 H new ATOM 0 HG23 VAL A 11 6.475 -0.518 -0.369 1.00 0.40 H new ATOM 142 N CYS A 12 3.165 3.043 -1.673 1.00 0.30 N ATOM 143 CA CYS A 12 1.775 3.303 -2.136 1.00 0.29 C ATOM 144 C CYS A 12 1.599 2.765 -3.554 1.00 0.28 C ATOM 145 O CYS A 12 1.713 3.490 -4.522 1.00 0.34 O ATOM 146 CB CYS A 12 1.509 4.810 -2.129 1.00 0.32 C ATOM 147 SG CYS A 12 1.572 5.424 -0.428 1.00 0.33 S ATOM 0 H CYS A 12 3.823 3.807 -1.824 1.00 0.30 H new ATOM 0 HA CYS A 12 1.072 2.804 -1.468 1.00 0.29 H new ATOM 0 HB2 CYS A 12 2.251 5.324 -2.740 1.00 0.32 H new ATOM 0 HB3 CYS A 12 0.533 5.020 -2.567 1.00 0.32 H new ATOM 152 N ILE A 13 1.313 1.500 -3.688 1.00 0.29 N ATOM 153 CA ILE A 13 1.119 0.920 -5.041 1.00 0.30 C ATOM 154 C ILE A 13 -0.377 0.896 -5.359 1.00 0.29 C ATOM 155 O ILE A 13 -1.167 0.412 -4.573 1.00 0.32 O ATOM 156 CB ILE A 13 1.671 -0.506 -5.062 1.00 0.32 C ATOM 157 CG1 ILE A 13 3.040 -0.528 -4.379 1.00 0.47 C ATOM 158 CG2 ILE A 13 1.818 -0.985 -6.507 1.00 0.50 C ATOM 159 CD1 ILE A 13 3.700 -1.887 -4.607 1.00 0.44 C ATOM 0 H ILE A 13 1.205 0.843 -2.915 1.00 0.29 H new ATOM 0 HA ILE A 13 1.643 1.521 -5.784 1.00 0.30 H new ATOM 0 HB ILE A 13 0.984 -1.166 -4.533 1.00 0.32 H new ATOM 0 HG12 ILE A 13 3.671 0.266 -4.778 1.00 0.47 H new ATOM 0 HG13 ILE A 13 2.929 -0.340 -3.311 1.00 0.47 H new ATOM 0 HG21 ILE A 13 2.212 -2.001 -6.515 1.00 0.50 H new ATOM 0 HG22 ILE A 13 0.844 -0.969 -6.996 1.00 0.50 H new ATOM 0 HG23 ILE A 13 2.503 -0.326 -7.041 1.00 0.50 H new ATOM 0 HD11 ILE A 13 4.675 -1.904 -4.121 1.00 0.44 H new ATOM 0 HD12 ILE A 13 3.071 -2.672 -4.187 1.00 0.44 H new ATOM 0 HD13 ILE A 13 3.825 -2.056 -5.677 1.00 0.44 H new ATOM 171 N PRO A 14 -0.725 1.427 -6.499 1.00 0.33 N ATOM 172 CA PRO A 14 -2.125 1.487 -6.947 1.00 0.37 C ATOM 173 C PRO A 14 -2.576 0.120 -7.464 1.00 0.33 C ATOM 174 O PRO A 14 -1.814 -0.827 -7.486 1.00 0.34 O ATOM 175 CB PRO A 14 -2.099 2.521 -8.075 1.00 0.47 C ATOM 176 CG PRO A 14 -0.638 2.575 -8.583 1.00 0.49 C ATOM 177 CD PRO A 14 0.242 2.015 -7.449 1.00 0.41 C ATOM 0 HA PRO A 14 -2.821 1.754 -6.151 1.00 0.37 H new ATOM 0 HB2 PRO A 14 -2.779 2.237 -8.878 1.00 0.47 H new ATOM 0 HB3 PRO A 14 -2.421 3.498 -7.714 1.00 0.47 H new ATOM 0 HG2 PRO A 14 -0.521 1.984 -9.492 1.00 0.49 H new ATOM 0 HG3 PRO A 14 -0.350 3.597 -8.828 1.00 0.49 H new ATOM 0 HD2 PRO A 14 0.942 1.266 -7.820 1.00 0.41 H new ATOM 0 HD3 PRO A 14 0.835 2.800 -6.980 1.00 0.41 H new ATOM 185 N ILE A 15 -3.810 0.018 -7.880 1.00 0.38 N ATOM 186 CA ILE A 15 -4.329 -1.278 -8.400 1.00 0.41 C ATOM 187 C ILE A 15 -4.255 -2.340 -7.291 1.00 0.39 C ATOM 188 O ILE A 15 -5.083 -2.362 -6.400 1.00 0.55 O ATOM 189 CB ILE A 15 -3.514 -1.702 -9.629 1.00 0.45 C ATOM 190 CG1 ILE A 15 -3.443 -0.535 -10.616 1.00 0.58 C ATOM 191 CG2 ILE A 15 -4.188 -2.895 -10.310 1.00 0.56 C ATOM 192 CD1 ILE A 15 -2.834 -1.017 -11.932 1.00 0.77 C ATOM 0 H ILE A 15 -4.485 0.783 -7.881 1.00 0.38 H new ATOM 0 HA ILE A 15 -5.370 -1.169 -8.703 1.00 0.41 H new ATOM 0 HB ILE A 15 -2.509 -1.984 -9.315 1.00 0.45 H new ATOM 0 HG12 ILE A 15 -4.440 -0.131 -10.791 1.00 0.58 H new ATOM 0 HG13 ILE A 15 -2.841 0.272 -10.199 1.00 0.58 H new ATOM 0 HG21 ILE A 15 -3.606 -3.193 -11.182 1.00 0.56 H new ATOM 0 HG22 ILE A 15 -4.245 -3.729 -9.610 1.00 0.56 H new ATOM 0 HG23 ILE A 15 -5.194 -2.615 -10.623 1.00 0.56 H new ATOM 0 HD11 ILE A 15 -2.783 -0.186 -12.635 1.00 0.77 H new ATOM 0 HD12 ILE A 15 -1.830 -1.400 -11.750 1.00 0.77 H new ATOM 0 HD13 ILE A 15 -3.454 -1.810 -12.351 1.00 0.77 H new ATOM 204 N ARG A 16 -3.282 -3.214 -7.318 1.00 0.35 N ATOM 205 CA ARG A 16 -3.188 -4.250 -6.253 1.00 0.37 C ATOM 206 C ARG A 16 -1.719 -4.539 -5.956 1.00 0.36 C ATOM 207 O ARG A 16 -0.847 -4.244 -6.751 1.00 0.49 O ATOM 208 CB ARG A 16 -3.875 -5.536 -6.721 1.00 0.44 C ATOM 209 CG ARG A 16 -3.498 -5.824 -8.176 1.00 0.45 C ATOM 210 CD ARG A 16 -2.975 -7.257 -8.294 1.00 0.64 C ATOM 211 NE ARG A 16 -1.532 -7.296 -7.922 1.00 0.78 N ATOM 212 CZ ARG A 16 -0.618 -7.019 -8.817 1.00 1.00 C ATOM 213 NH1 ARG A 16 -0.257 -7.931 -9.685 1.00 1.36 N ATOM 214 NH2 ARG A 16 -0.071 -5.828 -8.844 1.00 1.05 N ATOM 0 H ARG A 16 -2.552 -3.253 -8.030 1.00 0.35 H new ATOM 0 HA ARG A 16 -3.680 -3.886 -5.351 1.00 0.37 H new ATOM 0 HB2 ARG A 16 -3.577 -6.370 -6.086 1.00 0.44 H new ATOM 0 HB3 ARG A 16 -4.956 -5.436 -6.629 1.00 0.44 H new ATOM 0 HG2 ARG A 16 -4.366 -5.688 -8.821 1.00 0.45 H new ATOM 0 HG3 ARG A 16 -2.737 -5.119 -8.512 1.00 0.45 H new ATOM 0 HD2 ARG A 16 -3.547 -7.918 -7.643 1.00 0.64 H new ATOM 0 HD3 ARG A 16 -3.108 -7.620 -9.313 1.00 0.64 H new ATOM 0 HE ARG A 16 -1.257 -7.539 -6.970 1.00 0.78 H new ATOM 0 HH11 ARG A 16 -0.688 -8.855 -9.663 1.00 1.36 H new ATOM 0 HH12 ARG A 16 0.455 -7.717 -10.383 1.00 1.36 H new ATOM 0 HH21 ARG A 16 -0.358 -5.120 -8.168 1.00 1.05 H new ATOM 0 HH22 ARG A 16 0.642 -5.610 -9.540 1.00 1.05 H new ATOM 228 N CYS A 17 -1.436 -5.114 -4.824 1.00 0.35 N ATOM 229 CA CYS A 17 -0.022 -5.422 -4.478 1.00 0.38 C ATOM 230 C CYS A 17 0.418 -6.686 -5.215 1.00 0.41 C ATOM 231 O CYS A 17 -0.269 -7.687 -5.187 1.00 0.49 O ATOM 232 CB CYS A 17 0.093 -5.652 -2.971 1.00 0.45 C ATOM 233 SG CYS A 17 -0.473 -4.177 -2.091 1.00 0.43 S ATOM 0 H CYS A 17 -2.124 -5.385 -4.121 1.00 0.35 H new ATOM 0 HA CYS A 17 0.614 -4.587 -4.771 1.00 0.38 H new ATOM 0 HB2 CYS A 17 -0.504 -6.515 -2.677 1.00 0.45 H new ATOM 0 HB3 CYS A 17 1.126 -5.874 -2.704 1.00 0.45 H new ATOM 238 N PRO A 18 1.555 -6.606 -5.850 1.00 0.46 N ATOM 239 CA PRO A 18 2.126 -7.735 -6.598 1.00 0.56 C ATOM 240 C PRO A 18 2.806 -8.701 -5.626 1.00 0.48 C ATOM 241 O PRO A 18 3.718 -8.330 -4.918 1.00 0.42 O ATOM 242 CB PRO A 18 3.157 -7.076 -7.516 1.00 0.70 C ATOM 243 CG PRO A 18 3.524 -5.723 -6.858 1.00 0.67 C ATOM 244 CD PRO A 18 2.377 -5.379 -5.888 1.00 0.54 C ATOM 0 HA PRO A 18 1.384 -8.312 -7.151 1.00 0.56 H new ATOM 0 HB2 PRO A 18 4.039 -7.707 -7.626 1.00 0.70 H new ATOM 0 HB3 PRO A 18 2.747 -6.924 -8.515 1.00 0.70 H new ATOM 0 HG2 PRO A 18 4.473 -5.796 -6.326 1.00 0.67 H new ATOM 0 HG3 PRO A 18 3.640 -4.944 -7.612 1.00 0.67 H new ATOM 0 HD2 PRO A 18 2.756 -5.122 -4.899 1.00 0.54 H new ATOM 0 HD3 PRO A 18 1.800 -4.524 -6.240 1.00 0.54 H new ATOM 252 N VAL A 19 2.367 -9.929 -5.581 1.00 0.56 N ATOM 253 CA VAL A 19 2.991 -10.907 -4.647 1.00 0.56 C ATOM 254 C VAL A 19 4.491 -11.004 -4.942 1.00 0.56 C ATOM 255 O VAL A 19 4.919 -10.757 -6.051 1.00 0.60 O ATOM 256 CB VAL A 19 2.341 -12.279 -4.833 1.00 0.70 C ATOM 257 CG1 VAL A 19 0.897 -12.231 -4.331 1.00 0.76 C ATOM 258 CG2 VAL A 19 2.350 -12.656 -6.317 1.00 0.82 C ATOM 0 H VAL A 19 1.604 -10.297 -6.150 1.00 0.56 H new ATOM 0 HA VAL A 19 2.843 -10.575 -3.619 1.00 0.56 H new ATOM 0 HB VAL A 19 2.901 -13.023 -4.266 1.00 0.70 H new ATOM 0 HG11 VAL A 19 0.433 -13.208 -4.463 1.00 0.76 H new ATOM 0 HG12 VAL A 19 0.888 -11.965 -3.274 1.00 0.76 H new ATOM 0 HG13 VAL A 19 0.339 -11.485 -4.898 1.00 0.76 H new ATOM 0 HG21 VAL A 19 1.886 -13.634 -6.447 1.00 0.82 H new ATOM 0 HG22 VAL A 19 1.792 -11.912 -6.885 1.00 0.82 H new ATOM 0 HG23 VAL A 19 3.378 -12.691 -6.677 1.00 0.82 H new ATOM 268 N PRO A 20 5.245 -11.363 -3.935 1.00 0.56 N ATOM 269 CA PRO A 20 4.721 -11.662 -2.588 1.00 0.59 C ATOM 270 C PRO A 20 4.469 -10.378 -1.780 1.00 0.48 C ATOM 271 O PRO A 20 4.229 -10.432 -0.590 1.00 0.54 O ATOM 272 CB PRO A 20 5.846 -12.474 -1.943 1.00 0.73 C ATOM 273 CG PRO A 20 7.143 -12.110 -2.707 1.00 0.73 C ATOM 274 CD PRO A 20 6.708 -11.514 -4.060 1.00 0.63 C ATOM 0 HA PRO A 20 3.765 -12.185 -2.623 1.00 0.59 H new ATOM 0 HB2 PRO A 20 5.939 -12.235 -0.884 1.00 0.73 H new ATOM 0 HB3 PRO A 20 5.642 -13.543 -2.012 1.00 0.73 H new ATOM 0 HG2 PRO A 20 7.737 -11.392 -2.141 1.00 0.73 H new ATOM 0 HG3 PRO A 20 7.765 -12.992 -2.855 1.00 0.73 H new ATOM 0 HD2 PRO A 20 7.193 -10.556 -4.248 1.00 0.63 H new ATOM 0 HD3 PRO A 20 6.971 -12.172 -4.888 1.00 0.63 H new ATOM 282 N MET A 21 4.526 -9.229 -2.403 1.00 0.39 N ATOM 283 CA MET A 21 4.292 -7.964 -1.652 1.00 0.34 C ATOM 284 C MET A 21 2.873 -7.990 -1.078 1.00 0.31 C ATOM 285 O MET A 21 1.902 -8.070 -1.805 1.00 0.39 O ATOM 286 CB MET A 21 4.442 -6.776 -2.607 1.00 0.35 C ATOM 287 CG MET A 21 4.704 -5.500 -1.809 1.00 0.43 C ATOM 288 SD MET A 21 6.489 -5.261 -1.637 1.00 0.60 S ATOM 289 CE MET A 21 6.663 -3.899 -2.815 1.00 1.08 C ATOM 0 H MET A 21 4.724 -9.114 -3.397 1.00 0.39 H new ATOM 0 HA MET A 21 5.015 -7.867 -0.842 1.00 0.34 H new ATOM 0 HB2 MET A 21 5.263 -6.957 -3.301 1.00 0.35 H new ATOM 0 HB3 MET A 21 3.538 -6.662 -3.205 1.00 0.35 H new ATOM 0 HG2 MET A 21 4.257 -4.643 -2.314 1.00 0.43 H new ATOM 0 HG3 MET A 21 4.238 -5.570 -0.826 1.00 0.43 H new ATOM 0 HE1 MET A 21 7.708 -3.591 -2.864 1.00 1.08 H new ATOM 0 HE2 MET A 21 6.335 -4.227 -3.801 1.00 1.08 H new ATOM 0 HE3 MET A 21 6.052 -3.057 -2.490 1.00 1.08 H new ATOM 299 N ARG A 22 2.743 -7.935 0.220 1.00 0.28 N ATOM 300 CA ARG A 22 1.385 -7.978 0.835 1.00 0.32 C ATOM 301 C ARG A 22 0.837 -6.560 0.981 1.00 0.31 C ATOM 302 O ARG A 22 1.511 -5.591 0.697 1.00 0.41 O ATOM 303 CB ARG A 22 1.478 -8.624 2.220 1.00 0.36 C ATOM 304 CG ARG A 22 2.046 -7.611 3.219 1.00 0.41 C ATOM 305 CD ARG A 22 2.364 -8.307 4.546 1.00 0.67 C ATOM 306 NE ARG A 22 2.756 -9.721 4.292 1.00 0.53 N ATOM 307 CZ ARG A 22 4.021 -10.052 4.295 1.00 0.72 C ATOM 308 NH1 ARG A 22 4.645 -10.227 5.432 1.00 0.92 N ATOM 309 NH2 ARG A 22 4.660 -10.194 3.160 1.00 0.95 N ATOM 0 H ARG A 22 3.517 -7.862 0.880 1.00 0.28 H new ATOM 0 HA ARG A 22 0.720 -8.559 0.197 1.00 0.32 H new ATOM 0 HB2 ARG A 22 0.492 -8.957 2.544 1.00 0.36 H new ATOM 0 HB3 ARG A 22 2.116 -9.507 2.179 1.00 0.36 H new ATOM 0 HG2 ARG A 22 2.948 -7.154 2.813 1.00 0.41 H new ATOM 0 HG3 ARG A 22 1.328 -6.808 3.383 1.00 0.41 H new ATOM 0 HD2 ARG A 22 3.171 -7.783 5.058 1.00 0.67 H new ATOM 0 HD3 ARG A 22 1.495 -8.273 5.203 1.00 0.67 H new ATOM 0 HE ARG A 22 2.042 -10.428 4.117 1.00 0.53 H new ATOM 0 HH11 ARG A 22 4.145 -10.105 6.312 1.00 0.92 H new ATOM 0 HH12 ARG A 22 5.632 -10.485 5.438 1.00 0.92 H new ATOM 0 HH21 ARG A 22 4.171 -10.046 2.277 1.00 0.95 H new ATOM 0 HH22 ARG A 22 5.647 -10.452 3.159 1.00 0.95 H new ATOM 323 N GLN A 23 -0.382 -6.434 1.432 1.00 0.33 N ATOM 324 CA GLN A 23 -0.982 -5.083 1.610 1.00 0.34 C ATOM 325 C GLN A 23 -1.032 -4.762 3.103 1.00 0.36 C ATOM 326 O GLN A 23 -1.455 -5.571 3.903 1.00 0.48 O ATOM 327 CB GLN A 23 -2.402 -5.071 1.039 1.00 0.39 C ATOM 328 CG GLN A 23 -2.860 -3.628 0.828 1.00 0.54 C ATOM 329 CD GLN A 23 -4.309 -3.485 1.293 1.00 1.01 C ATOM 330 OE1 GLN A 23 -5.197 -3.268 0.493 1.00 1.34 O ATOM 331 NE2 GLN A 23 -4.590 -3.602 2.562 1.00 1.32 N ATOM 0 H GLN A 23 -0.990 -7.213 1.686 1.00 0.33 H new ATOM 0 HA GLN A 23 -0.381 -4.339 1.087 1.00 0.34 H new ATOM 0 HB2 GLN A 23 -2.429 -5.613 0.094 1.00 0.39 H new ATOM 0 HB3 GLN A 23 -3.082 -5.583 1.720 1.00 0.39 H new ATOM 0 HG2 GLN A 23 -2.218 -2.945 1.385 1.00 0.54 H new ATOM 0 HG3 GLN A 23 -2.775 -3.358 -0.225 1.00 0.54 H new ATOM 0 HE21 GLN A 23 -3.845 -3.784 3.235 1.00 1.32 H new ATOM 0 HE22 GLN A 23 -5.554 -3.511 2.881 1.00 1.32 H new ATOM 340 N ILE A 24 -0.600 -3.592 3.486 1.00 0.37 N ATOM 341 CA ILE A 24 -0.620 -3.230 4.931 1.00 0.43 C ATOM 342 C ILE A 24 -1.490 -1.984 5.158 1.00 0.46 C ATOM 343 O ILE A 24 -1.636 -1.524 6.272 1.00 0.74 O ATOM 344 CB ILE A 24 0.809 -2.945 5.399 1.00 0.53 C ATOM 345 CG1 ILE A 24 1.309 -1.648 4.758 1.00 0.74 C ATOM 346 CG2 ILE A 24 1.722 -4.099 4.980 1.00 0.57 C ATOM 347 CD1 ILE A 24 2.805 -1.491 5.033 1.00 0.62 C ATOM 0 H ILE A 24 -0.235 -2.872 2.862 1.00 0.37 H new ATOM 0 HA ILE A 24 -1.039 -4.060 5.499 1.00 0.43 H new ATOM 0 HB ILE A 24 0.820 -2.844 6.484 1.00 0.53 H new ATOM 0 HG12 ILE A 24 1.125 -1.666 3.684 1.00 0.74 H new ATOM 0 HG13 ILE A 24 0.762 -0.796 5.161 1.00 0.74 H new ATOM 0 HG21 ILE A 24 2.740 -3.897 5.313 1.00 0.57 H new ATOM 0 HG22 ILE A 24 1.369 -5.025 5.433 1.00 0.57 H new ATOM 0 HG23 ILE A 24 1.708 -4.198 3.895 1.00 0.57 H new ATOM 0 HD11 ILE A 24 3.164 -0.568 4.578 1.00 0.62 H new ATOM 0 HD12 ILE A 24 2.975 -1.455 6.109 1.00 0.62 H new ATOM 0 HD13 ILE A 24 3.344 -2.338 4.609 1.00 0.62 H new ATOM 359 N GLY A 25 -2.067 -1.429 4.125 1.00 0.40 N ATOM 360 CA GLY A 25 -2.917 -0.219 4.320 1.00 0.40 C ATOM 361 C GLY A 25 -3.260 0.384 2.962 1.00 0.34 C ATOM 362 O GLY A 25 -3.193 -0.281 1.948 1.00 0.34 O ATOM 0 H GLY A 25 -1.988 -1.758 3.163 1.00 0.40 H new ATOM 0 HA2 GLY A 25 -3.830 -0.485 4.853 1.00 0.40 H new ATOM 0 HA3 GLY A 25 -2.391 0.513 4.933 1.00 0.40 H new ATOM 366 N THR A 26 -3.628 1.636 2.930 1.00 0.36 N ATOM 367 CA THR A 26 -3.976 2.273 1.633 1.00 0.34 C ATOM 368 C THR A 26 -3.363 3.675 1.568 1.00 0.32 C ATOM 369 O THR A 26 -2.937 4.221 2.567 1.00 0.46 O ATOM 370 CB THR A 26 -5.501 2.362 1.513 1.00 0.40 C ATOM 371 OG1 THR A 26 -6.041 2.904 2.711 1.00 0.48 O ATOM 372 CG2 THR A 26 -6.076 0.965 1.281 1.00 0.55 C ATOM 0 H THR A 26 -3.702 2.243 3.746 1.00 0.36 H new ATOM 0 HA THR A 26 -3.581 1.677 0.810 1.00 0.34 H new ATOM 0 HB THR A 26 -5.762 3.007 0.674 1.00 0.40 H new ATOM 0 HG1 THR A 26 -7.016 2.962 2.633 1.00 0.48 H new ATOM 0 HG21 THR A 26 -7.161 1.028 1.196 1.00 0.55 H new ATOM 0 HG22 THR A 26 -5.663 0.550 0.362 1.00 0.55 H new ATOM 0 HG23 THR A 26 -5.815 0.320 2.120 1.00 0.55 H new ATOM 380 N CYS A 27 -3.316 4.261 0.403 1.00 0.26 N ATOM 381 CA CYS A 27 -2.733 5.625 0.271 1.00 0.25 C ATOM 382 C CYS A 27 -3.738 6.536 -0.434 1.00 0.25 C ATOM 383 O CYS A 27 -4.506 6.093 -1.272 1.00 0.26 O ATOM 384 CB CYS A 27 -1.447 5.559 -0.556 1.00 0.30 C ATOM 385 SG CYS A 27 -0.143 4.753 0.405 1.00 0.38 S ATOM 0 H CYS A 27 -3.658 3.851 -0.466 1.00 0.26 H new ATOM 0 HA CYS A 27 -2.507 6.019 1.262 1.00 0.25 H new ATOM 0 HB2 CYS A 27 -1.625 5.008 -1.479 1.00 0.30 H new ATOM 0 HB3 CYS A 27 -1.134 6.564 -0.840 1.00 0.30 H new ATOM 390 N PHE A 28 -3.734 7.801 -0.098 1.00 0.31 N ATOM 391 CA PHE A 28 -4.683 8.760 -0.734 1.00 0.38 C ATOM 392 C PHE A 28 -6.104 8.245 -0.555 1.00 0.41 C ATOM 393 O PHE A 28 -6.907 8.291 -1.462 1.00 0.47 O ATOM 394 CB PHE A 28 -4.378 8.879 -2.227 1.00 0.40 C ATOM 395 CG PHE A 28 -2.905 9.146 -2.421 1.00 0.38 C ATOM 396 CD1 PHE A 28 -2.392 10.428 -2.192 1.00 0.64 C ATOM 397 CD2 PHE A 28 -2.055 8.112 -2.829 1.00 0.42 C ATOM 398 CE1 PHE A 28 -1.027 10.677 -2.372 1.00 0.74 C ATOM 399 CE2 PHE A 28 -0.689 8.361 -3.009 1.00 0.55 C ATOM 400 CZ PHE A 28 -0.176 9.644 -2.781 1.00 0.63 C ATOM 0 H PHE A 28 -3.109 8.212 0.595 1.00 0.31 H new ATOM 0 HA PHE A 28 -4.577 9.738 -0.265 1.00 0.38 H new ATOM 0 HB2 PHE A 28 -4.663 7.961 -2.741 1.00 0.40 H new ATOM 0 HB3 PHE A 28 -4.965 9.686 -2.666 1.00 0.40 H new ATOM 0 HD1 PHE A 28 -3.049 11.225 -1.877 1.00 0.64 H new ATOM 0 HD2 PHE A 28 -2.452 7.123 -3.005 1.00 0.42 H new ATOM 0 HE1 PHE A 28 -0.630 11.666 -2.195 1.00 0.74 H new ATOM 0 HE2 PHE A 28 -0.031 7.564 -3.323 1.00 0.55 H new ATOM 0 HZ PHE A 28 0.877 9.836 -2.921 1.00 0.63 H new ATOM 410 N GLY A 29 -6.417 7.737 0.600 1.00 0.44 N ATOM 411 CA GLY A 29 -7.782 7.197 0.819 1.00 0.51 C ATOM 412 C GLY A 29 -7.749 5.702 0.521 1.00 0.47 C ATOM 413 O GLY A 29 -6.887 4.990 1.000 1.00 0.46 O ATOM 0 H GLY A 29 -5.788 7.672 1.400 1.00 0.44 H new ATOM 0 HA2 GLY A 29 -8.102 7.374 1.846 1.00 0.51 H new ATOM 0 HA3 GLY A 29 -8.500 7.699 0.170 1.00 0.51 H new ATOM 417 N ARG A 30 -8.666 5.215 -0.265 1.00 0.49 N ATOM 418 CA ARG A 30 -8.662 3.764 -0.584 1.00 0.51 C ATOM 419 C ARG A 30 -8.362 3.463 -2.079 1.00 0.47 C ATOM 420 O ARG A 30 -8.514 2.325 -2.480 1.00 0.53 O ATOM 421 CB ARG A 30 -10.027 3.185 -0.230 1.00 0.63 C ATOM 422 CG ARG A 30 -10.516 3.807 1.081 1.00 0.84 C ATOM 423 CD ARG A 30 -11.695 2.996 1.621 1.00 1.01 C ATOM 424 NE ARG A 30 -12.452 2.407 0.484 1.00 1.05 N ATOM 425 CZ ARG A 30 -12.939 1.203 0.585 1.00 1.78 C ATOM 426 NH1 ARG A 30 -14.123 1.023 1.115 1.00 2.30 N ATOM 427 NH2 ARG A 30 -12.238 0.185 0.157 1.00 2.60 N ATOM 0 H ARG A 30 -9.414 5.756 -0.698 1.00 0.49 H new ATOM 0 HA ARG A 30 -7.863 3.307 -0.000 1.00 0.51 H new ATOM 0 HB2 ARG A 30 -10.739 3.388 -1.030 1.00 0.63 H new ATOM 0 HB3 ARG A 30 -9.960 2.102 -0.129 1.00 0.63 H new ATOM 0 HG2 ARG A 30 -9.707 3.824 1.812 1.00 0.84 H new ATOM 0 HG3 ARG A 30 -10.818 4.841 0.915 1.00 0.84 H new ATOM 0 HD2 ARG A 30 -11.336 2.206 2.281 1.00 1.01 H new ATOM 0 HD3 ARG A 30 -12.348 3.635 2.215 1.00 1.01 H new ATOM 0 HE ARG A 30 -12.589 2.944 -0.372 1.00 1.05 H new ATOM 0 HH11 ARG A 30 -14.660 1.824 1.447 1.00 2.30 H new ATOM 0 HH12 ARG A 30 -14.508 0.082 1.196 1.00 2.30 H new ATOM 0 HH21 ARG A 30 -11.316 0.337 -0.253 1.00 2.60 H new ATOM 0 HH22 ARG A 30 -12.613 -0.760 0.233 1.00 2.60 H new ATOM 441 N PRO A 31 -7.938 4.432 -2.883 1.00 0.44 N ATOM 442 CA PRO A 31 -7.634 4.161 -4.300 1.00 0.46 C ATOM 443 C PRO A 31 -6.275 3.471 -4.412 1.00 0.40 C ATOM 444 O PRO A 31 -6.117 2.498 -5.122 1.00 0.46 O ATOM 445 CB PRO A 31 -7.593 5.546 -4.948 1.00 0.50 C ATOM 446 CG PRO A 31 -7.311 6.547 -3.808 1.00 0.47 C ATOM 447 CD PRO A 31 -7.720 5.845 -2.498 1.00 0.45 C ATOM 0 HA PRO A 31 -8.363 3.506 -4.777 1.00 0.46 H new ATOM 0 HB2 PRO A 31 -6.816 5.596 -5.711 1.00 0.50 H new ATOM 0 HB3 PRO A 31 -8.538 5.773 -5.441 1.00 0.50 H new ATOM 0 HG2 PRO A 31 -6.257 6.824 -3.787 1.00 0.47 H new ATOM 0 HG3 PRO A 31 -7.879 7.466 -3.949 1.00 0.47 H new ATOM 0 HD2 PRO A 31 -6.941 5.934 -1.741 1.00 0.45 H new ATOM 0 HD3 PRO A 31 -8.624 6.285 -2.078 1.00 0.45 H new ATOM 455 N VAL A 32 -5.292 3.960 -3.707 1.00 0.31 N ATOM 456 CA VAL A 32 -3.950 3.325 -3.765 1.00 0.27 C ATOM 457 C VAL A 32 -3.801 2.408 -2.551 1.00 0.26 C ATOM 458 O VAL A 32 -4.447 2.603 -1.541 1.00 0.32 O ATOM 459 CB VAL A 32 -2.877 4.417 -3.741 1.00 0.26 C ATOM 460 CG1 VAL A 32 -1.494 3.784 -3.888 1.00 0.33 C ATOM 461 CG2 VAL A 32 -3.114 5.389 -4.902 1.00 0.36 C ATOM 0 H VAL A 32 -5.362 4.772 -3.094 1.00 0.31 H new ATOM 0 HA VAL A 32 -3.837 2.743 -4.679 1.00 0.27 H new ATOM 0 HB VAL A 32 -2.931 4.954 -2.794 1.00 0.26 H new ATOM 0 HG11 VAL A 32 -0.733 4.564 -3.871 1.00 0.33 H new ATOM 0 HG12 VAL A 32 -1.322 3.091 -3.065 1.00 0.33 H new ATOM 0 HG13 VAL A 32 -1.439 3.245 -4.834 1.00 0.33 H new ATOM 0 HG21 VAL A 32 -2.351 6.167 -4.887 1.00 0.36 H new ATOM 0 HG22 VAL A 32 -3.061 4.847 -5.846 1.00 0.36 H new ATOM 0 HG23 VAL A 32 -4.099 5.845 -4.800 1.00 0.36 H new ATOM 471 N LYS A 33 -2.974 1.405 -2.636 1.00 0.27 N ATOM 472 CA LYS A 33 -2.816 0.484 -1.479 1.00 0.27 C ATOM 473 C LYS A 33 -1.380 0.531 -0.965 1.00 0.26 C ATOM 474 O LYS A 33 -0.466 0.897 -1.673 1.00 0.32 O ATOM 475 CB LYS A 33 -3.157 -0.941 -1.912 1.00 0.33 C ATOM 476 CG LYS A 33 -4.676 -1.117 -1.909 1.00 0.42 C ATOM 477 CD LYS A 33 -5.098 -1.962 -3.112 1.00 0.70 C ATOM 478 CE LYS A 33 -6.383 -1.387 -3.713 1.00 0.67 C ATOM 479 NZ LYS A 33 -6.083 -0.092 -4.386 1.00 1.11 N ATOM 0 H LYS A 33 -2.404 1.184 -3.452 1.00 0.27 H new ATOM 0 HA LYS A 33 -3.490 0.795 -0.681 1.00 0.27 H new ATOM 0 HB2 LYS A 33 -2.758 -1.137 -2.907 1.00 0.33 H new ATOM 0 HB3 LYS A 33 -2.694 -1.660 -1.236 1.00 0.33 H new ATOM 0 HG2 LYS A 33 -4.994 -1.598 -0.984 1.00 0.42 H new ATOM 0 HG3 LYS A 33 -5.165 -0.144 -1.946 1.00 0.42 H new ATOM 0 HD2 LYS A 33 -4.306 -1.970 -3.860 1.00 0.70 H new ATOM 0 HD3 LYS A 33 -5.258 -2.996 -2.806 1.00 0.70 H new ATOM 0 HE2 LYS A 33 -6.808 -2.091 -4.429 1.00 0.67 H new ATOM 0 HE3 LYS A 33 -7.128 -1.238 -2.931 1.00 0.67 H new ATOM 0 HZ1 LYS A 33 -6.689 0.654 -3.989 1.00 1.11 H new ATOM 0 HZ2 LYS A 33 -5.084 0.155 -4.234 1.00 1.11 H new ATOM 0 HZ3 LYS A 33 -6.266 -0.180 -5.406 1.00 1.11 H new ATOM 493 N CYS A 34 -1.179 0.153 0.263 1.00 0.28 N ATOM 494 CA CYS A 34 0.191 0.161 0.836 1.00 0.29 C ATOM 495 C CYS A 34 0.766 -1.247 0.734 1.00 0.30 C ATOM 496 O CYS A 34 0.398 -2.129 1.484 1.00 0.50 O ATOM 497 CB CYS A 34 0.129 0.574 2.305 1.00 0.33 C ATOM 498 SG CYS A 34 -0.282 2.330 2.423 1.00 0.42 S ATOM 0 H CYS A 34 -1.911 -0.164 0.899 1.00 0.28 H new ATOM 0 HA CYS A 34 0.818 0.866 0.291 1.00 0.29 H new ATOM 0 HB2 CYS A 34 -0.619 -0.021 2.829 1.00 0.33 H new ATOM 0 HB3 CYS A 34 1.087 0.381 2.788 1.00 0.33 H new ATOM 503 N CYS A 35 1.653 -1.475 -0.186 1.00 0.31 N ATOM 504 CA CYS A 35 2.228 -2.835 -0.327 1.00 0.32 C ATOM 505 C CYS A 35 3.600 -2.889 0.341 1.00 0.30 C ATOM 506 O CYS A 35 4.362 -1.943 0.293 1.00 0.38 O ATOM 507 CB CYS A 35 2.364 -3.175 -1.808 1.00 0.39 C ATOM 508 SG CYS A 35 0.828 -2.741 -2.660 1.00 0.44 S ATOM 0 H CYS A 35 2.004 -0.781 -0.845 1.00 0.31 H new ATOM 0 HA CYS A 35 1.569 -3.558 0.154 1.00 0.32 H new ATOM 0 HB2 CYS A 35 3.202 -2.630 -2.243 1.00 0.39 H new ATOM 0 HB3 CYS A 35 2.575 -4.237 -1.932 1.00 0.39 H new ATOM 513 N ARG A 36 3.918 -3.989 0.963 1.00 0.26 N ATOM 514 CA ARG A 36 5.237 -4.114 1.635 1.00 0.29 C ATOM 515 C ARG A 36 5.747 -5.542 1.477 1.00 0.35 C ATOM 516 O ARG A 36 4.987 -6.460 1.241 1.00 0.35 O ATOM 517 CB ARG A 36 5.084 -3.807 3.120 1.00 0.30 C ATOM 518 CG ARG A 36 6.207 -2.876 3.573 1.00 0.41 C ATOM 519 CD ARG A 36 6.566 -3.181 5.029 1.00 0.37 C ATOM 520 NE ARG A 36 5.322 -3.420 5.817 1.00 0.72 N ATOM 521 CZ ARG A 36 5.351 -3.344 7.118 1.00 0.58 C ATOM 522 NH1 ARG A 36 5.430 -2.172 7.699 1.00 0.89 N ATOM 523 NH2 ARG A 36 5.296 -4.440 7.835 1.00 0.92 N ATOM 0 H ARG A 36 3.317 -4.810 1.034 1.00 0.26 H new ATOM 0 HA ARG A 36 5.940 -3.413 1.185 1.00 0.29 H new ATOM 0 HB2 ARG A 36 4.116 -3.342 3.307 1.00 0.30 H new ATOM 0 HB3 ARG A 36 5.110 -4.732 3.697 1.00 0.30 H new ATOM 0 HG2 ARG A 36 7.082 -3.007 2.936 1.00 0.41 H new ATOM 0 HG3 ARG A 36 5.894 -1.837 3.474 1.00 0.41 H new ATOM 0 HD2 ARG A 36 7.212 -4.057 5.078 1.00 0.37 H new ATOM 0 HD3 ARG A 36 7.125 -2.349 5.457 1.00 0.37 H new ATOM 0 HE ARG A 36 4.449 -3.643 5.338 1.00 0.72 H new ATOM 0 HH11 ARG A 36 5.469 -1.324 7.133 1.00 0.89 H new ATOM 0 HH12 ARG A 36 5.453 -2.108 8.717 1.00 0.89 H new ATOM 0 HH21 ARG A 36 5.231 -5.348 7.375 1.00 0.92 H new ATOM 0 HH22 ARG A 36 5.318 -4.385 8.853 1.00 0.92 H new ATOM 537 N SER A 37 7.026 -5.740 1.612 1.00 0.50 N ATOM 538 CA SER A 37 7.583 -7.108 1.472 1.00 0.60 C ATOM 539 C SER A 37 7.310 -7.903 2.753 1.00 0.62 C ATOM 540 O SER A 37 7.197 -9.114 2.729 1.00 0.71 O ATOM 541 CB SER A 37 9.087 -7.005 1.238 1.00 0.81 C ATOM 542 OG SER A 37 9.442 -5.632 1.117 1.00 0.93 O ATOM 0 H SER A 37 7.710 -5.011 1.814 1.00 0.50 H new ATOM 0 HA SER A 37 7.115 -7.618 0.630 1.00 0.60 H new ATOM 0 HB2 SER A 37 9.629 -7.463 2.065 1.00 0.81 H new ATOM 0 HB3 SER A 37 9.366 -7.547 0.335 1.00 0.81 H new ATOM 0 HG SER A 37 9.678 -5.276 1.999 1.00 0.93 H new ATOM 548 N TRP A 38 7.202 -7.236 3.872 1.00 0.65 N ATOM 549 CA TRP A 38 6.935 -7.959 5.143 1.00 0.79 C ATOM 550 C TRP A 38 5.768 -7.290 5.868 1.00 0.76 C ATOM 551 O TRP A 38 5.220 -6.351 5.320 1.00 0.61 O ATOM 552 CB TRP A 38 8.183 -7.923 6.029 1.00 0.97 C ATOM 553 CG TRP A 38 8.463 -6.519 6.463 1.00 1.00 C ATOM 554 CD1 TRP A 38 8.072 -5.980 7.639 1.00 1.13 C ATOM 555 CD2 TRP A 38 9.190 -5.475 5.755 1.00 1.01 C ATOM 556 NE1 TRP A 38 8.510 -4.670 7.697 1.00 1.19 N ATOM 557 CE2 TRP A 38 9.204 -4.312 6.559 1.00 1.13 C ATOM 558 CE3 TRP A 38 9.831 -5.426 4.505 1.00 1.05 C ATOM 559 CZ2 TRP A 38 9.834 -3.140 6.138 1.00 1.26 C ATOM 560 CZ3 TRP A 38 10.464 -4.248 4.078 1.00 1.23 C ATOM 561 CH2 TRP A 38 10.466 -3.107 4.892 1.00 1.31 C ATOM 562 OXT TRP A 38 5.439 -7.729 6.956 1.00 1.02 O ATOM 0 H TRP A 38 7.288 -6.223 3.957 1.00 0.65 H new ATOM 0 HA TRP A 38 6.682 -8.997 4.926 1.00 0.79 H new ATOM 0 HB2 TRP A 38 8.038 -8.560 6.902 1.00 0.97 H new ATOM 0 HB3 TRP A 38 9.038 -8.321 5.483 1.00 0.97 H new ATOM 0 HD1 TRP A 38 7.510 -6.489 8.408 1.00 1.13 H new ATOM 0 HE1 TRP A 38 8.341 -4.044 8.485 1.00 1.19 H new ATOM 0 HE3 TRP A 38 9.837 -6.299 3.870 1.00 1.05 H new ATOM 0 HZ2 TRP A 38 9.833 -2.265 6.771 1.00 1.26 H new ATOM 0 HZ3 TRP A 38 10.953 -4.221 3.115 1.00 1.23 H new ATOM 0 HH2 TRP A 38 10.955 -2.204 4.557 1.00 1.31 H new TER 573 TRP A 38