USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 279 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 29 TYR OH : rot 180:sc= 1.06 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 176:sc= 1.28 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 173:sc= 0.896 (180deg=0.817) USER MOD Single : A 5 ASN : amide:sc= -2.48! K(o=-2.5!,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.0527 X(o=-0.053,f=-0.03) USER MOD Single : A 16 HIS : no HD1:sc= -0.708 K(o=-0.71,f=-2.1!) USER MOD Single : A 17 ASN : amide:sc= -4.61! C(o=-4.6!,f=-5.6!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -37:sc= 0.0859 USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= -0.0248 (180deg=-0.282) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= 1.13 (180deg=0.885) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= -0.0883 (180deg=-0.416) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.153 0.139 4.895 1.00 2.06 N ATOM 2 CA GLY A 1 4.670 -1.056 5.625 1.00 1.45 C ATOM 3 C GLY A 1 3.733 -1.883 4.776 1.00 1.17 C ATOM 4 O GLY A 1 3.554 -1.584 3.600 1.00 1.78 O ATOM 0 H1 GLY A 1 5.697 0.745 5.542 1.00 2.06 H new ATOM 0 H2 GLY A 1 5.761 -0.159 4.106 1.00 2.06 H new ATOM 0 H3 GLY A 1 4.340 0.671 4.524 1.00 2.06 H new ATOM 0 HA2 GLY A 1 5.521 -1.666 5.930 1.00 1.45 H new ATOM 0 HA3 GLY A 1 4.158 -0.745 6.536 1.00 1.45 H new ATOM 10 N PHE A 2 3.157 -2.927 5.375 1.00 0.87 N ATOM 11 CA PHE A 2 2.174 -3.787 4.708 1.00 0.62 C ATOM 12 C PHE A 2 2.680 -4.254 3.345 1.00 0.61 C ATOM 13 O PHE A 2 2.159 -3.856 2.305 1.00 1.03 O ATOM 14 CB PHE A 2 0.834 -3.054 4.554 1.00 0.60 C ATOM 15 CG PHE A 2 0.332 -2.458 5.837 1.00 0.69 C ATOM 16 CD1 PHE A 2 0.012 -3.266 6.915 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.187 -1.086 5.965 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.440 -2.717 8.099 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.267 -0.532 7.148 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.580 -1.350 8.215 1.00 1.06 C ATOM 0 H PHE A 2 3.358 -3.201 6.337 1.00 0.87 H new ATOM 0 HA PHE A 2 2.024 -4.667 5.333 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.944 -2.263 3.812 1.00 0.60 H new ATOM 0 HB3 PHE A 2 0.089 -3.750 4.169 1.00 0.60 H new ATOM 0 HD1 PHE A 2 0.117 -4.337 6.829 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.431 -0.443 5.133 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.684 -3.358 8.933 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.376 0.539 7.237 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.934 -0.920 9.140 1.00 1.06 H new ATOM 30 N GLY A 3 3.715 -5.084 3.364 1.00 0.70 N ATOM 31 CA GLY A 3 4.309 -5.577 2.137 1.00 0.68 C ATOM 32 C GLY A 3 5.289 -4.588 1.548 1.00 0.62 C ATOM 33 O GLY A 3 6.409 -4.945 1.181 1.00 0.93 O ATOM 0 H GLY A 3 4.157 -5.427 4.217 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.819 -6.520 2.334 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.523 -5.785 1.411 1.00 0.68 H new ATOM 37 N CYS A 4 4.869 -3.339 1.477 1.00 0.67 N ATOM 38 CA CYS A 4 5.696 -2.280 0.937 1.00 0.67 C ATOM 39 C CYS A 4 6.786 -1.900 1.929 1.00 0.63 C ATOM 40 O CYS A 4 6.503 -1.488 3.055 1.00 0.99 O ATOM 41 CB CYS A 4 4.833 -1.065 0.614 1.00 0.92 C ATOM 42 SG CYS A 4 5.726 0.269 -0.238 1.00 1.42 S ATOM 0 H CYS A 4 3.948 -3.032 1.791 1.00 0.67 H new ATOM 0 HA CYS A 4 6.170 -2.635 0.022 1.00 0.67 H new ATOM 0 HB2 CYS A 4 3.995 -1.382 -0.007 1.00 0.92 H new ATOM 0 HB3 CYS A 4 4.413 -0.673 1.541 1.00 0.92 H new ATOM 47 N ASN A 5 8.035 -2.056 1.522 1.00 0.63 N ATOM 48 CA ASN A 5 9.160 -1.742 2.395 1.00 0.68 C ATOM 49 C ASN A 5 9.903 -0.514 1.896 1.00 0.67 C ATOM 50 O ASN A 5 10.986 -0.193 2.385 1.00 0.87 O ATOM 51 CB ASN A 5 10.129 -2.925 2.505 1.00 0.85 C ATOM 52 CG ASN A 5 9.658 -4.005 3.466 1.00 1.03 C ATOM 53 OD1 ASN A 5 10.470 -4.655 4.126 1.00 1.57 O ATOM 54 ND2 ASN A 5 8.354 -4.218 3.544 1.00 0.92 N ATOM 0 H ASN A 5 8.298 -2.397 0.597 1.00 0.63 H new ATOM 0 HA ASN A 5 8.755 -1.535 3.386 1.00 0.68 H new ATOM 0 HB2 ASN A 5 10.268 -3.364 1.517 1.00 0.85 H new ATOM 0 HB3 ASN A 5 11.102 -2.558 2.831 1.00 0.85 H new ATOM 0 HD21 ASN A 5 7.992 -4.940 4.166 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.712 -3.660 2.982 1.00 0.92 H new ATOM 61 N GLY A 6 9.322 0.167 0.921 1.00 0.64 N ATOM 62 CA GLY A 6 9.937 1.358 0.388 1.00 0.77 C ATOM 63 C GLY A 6 10.273 1.220 -1.073 1.00 0.55 C ATOM 64 O GLY A 6 9.976 0.197 -1.674 1.00 0.55 O ATOM 0 H GLY A 6 8.433 -0.087 0.490 1.00 0.64 H new ATOM 0 HA2 GLY A 6 9.265 2.205 0.526 1.00 0.77 H new ATOM 0 HA3 GLY A 6 10.846 1.578 0.949 1.00 0.77 H new ATOM 68 N PRO A 7 10.929 2.231 -1.657 1.00 0.72 N ATOM 69 CA PRO A 7 11.242 2.280 -3.093 1.00 0.81 C ATOM 70 C PRO A 7 11.973 1.038 -3.603 1.00 0.78 C ATOM 71 O PRO A 7 11.818 0.651 -4.759 1.00 0.97 O ATOM 72 CB PRO A 7 12.144 3.513 -3.233 1.00 1.07 C ATOM 73 CG PRO A 7 12.529 3.899 -1.845 1.00 1.06 C ATOM 74 CD PRO A 7 11.417 3.425 -0.958 1.00 1.03 C ATOM 0 HA PRO A 7 10.327 2.325 -3.684 1.00 0.81 H new ATOM 0 HB2 PRO A 7 13.025 3.286 -3.834 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.618 4.327 -3.733 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.476 3.440 -1.561 1.00 1.06 H new ATOM 0 HG3 PRO A 7 12.660 4.978 -1.763 1.00 1.06 H new ATOM 0 HD2 PRO A 7 11.772 3.189 0.045 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.636 4.178 -0.851 1.00 1.03 H new ATOM 82 N TRP A 8 12.770 0.423 -2.744 1.00 0.77 N ATOM 83 CA TRP A 8 13.530 -0.765 -3.125 1.00 0.98 C ATOM 84 C TRP A 8 12.624 -1.993 -3.210 1.00 0.88 C ATOM 85 O TRP A 8 12.929 -2.954 -3.913 1.00 1.10 O ATOM 86 CB TRP A 8 14.661 -1.025 -2.125 1.00 1.25 C ATOM 87 CG TRP A 8 14.186 -1.533 -0.793 1.00 1.34 C ATOM 88 CD1 TRP A 8 13.459 -0.852 0.139 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.411 -2.838 -0.247 1.00 2.11 C ATOM 90 NE1 TRP A 8 13.217 -1.650 1.227 1.00 1.96 N ATOM 91 CE2 TRP A 8 13.792 -2.875 1.016 1.00 2.56 C ATOM 92 CE3 TRP A 8 15.076 -3.979 -0.706 1.00 2.70 C ATOM 93 CZ2 TRP A 8 13.817 -4.008 1.824 1.00 3.57 C ATOM 94 CZ3 TRP A 8 15.101 -5.101 0.098 1.00 3.69 C ATOM 95 CH2 TRP A 8 14.474 -5.109 1.349 1.00 4.12 C ATOM 0 H TRP A 8 12.910 0.723 -1.779 1.00 0.77 H new ATOM 0 HA TRP A 8 13.960 -0.581 -4.110 1.00 0.98 H new ATOM 0 HB2 TRP A 8 15.354 -1.749 -2.554 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.219 -0.101 -1.973 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.123 0.169 0.035 1.00 1.33 H new ATOM 0 HE1 TRP A 8 12.694 -1.376 2.059 1.00 1.96 H new ATOM 0 HE3 TRP A 8 15.561 -3.983 -1.671 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 13.335 -4.017 2.791 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 15.613 -5.988 -0.244 1.00 3.69 H new ATOM 0 HH2 TRP A 8 14.510 -6.004 1.952 1.00 4.12 H new ATOM 106 N ASN A 9 11.509 -1.948 -2.496 1.00 0.66 N ATOM 107 CA ASN A 9 10.603 -3.082 -2.408 1.00 0.70 C ATOM 108 C ASN A 9 9.187 -2.581 -2.161 1.00 0.61 C ATOM 109 O ASN A 9 8.649 -2.701 -1.057 1.00 0.83 O ATOM 110 CB ASN A 9 11.043 -4.022 -1.278 1.00 0.88 C ATOM 111 CG ASN A 9 10.253 -5.324 -1.225 1.00 1.11 C ATOM 112 OD1 ASN A 9 10.630 -6.318 -1.846 1.00 1.60 O ATOM 113 ND2 ASN A 9 9.160 -5.336 -0.475 1.00 1.30 N ATOM 0 H ASN A 9 11.209 -1.130 -1.965 1.00 0.66 H new ATOM 0 HA ASN A 9 10.626 -3.637 -3.346 1.00 0.70 H new ATOM 0 HB2 ASN A 9 12.101 -4.254 -1.401 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.938 -3.504 -0.325 1.00 0.88 H new ATOM 0 HD21 ASN A 9 8.603 -6.187 -0.399 1.00 1.30 H new ATOM 0 HD22 ASN A 9 8.876 -4.494 0.026 1.00 1.30 H new ATOM 120 N GLU A 10 8.608 -1.974 -3.181 1.00 0.63 N ATOM 121 CA GLU A 10 7.248 -1.468 -3.089 1.00 0.64 C ATOM 122 C GLU A 10 6.280 -2.586 -3.432 1.00 0.55 C ATOM 123 O GLU A 10 6.611 -3.477 -4.219 1.00 1.21 O ATOM 124 CB GLU A 10 7.041 -0.290 -4.043 1.00 0.89 C ATOM 125 CG GLU A 10 8.114 0.781 -3.951 1.00 0.69 C ATOM 126 CD GLU A 10 7.903 1.895 -4.955 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.269 1.711 -6.135 1.00 1.62 O ATOM 128 OE2 GLU A 10 7.369 2.959 -4.575 1.00 1.55 O ATOM 0 H GLU A 10 9.057 -1.819 -4.083 1.00 0.63 H new ATOM 0 HA GLU A 10 7.067 -1.118 -2.073 1.00 0.64 H new ATOM 0 HB2 GLU A 10 7.006 -0.667 -5.065 1.00 0.89 H new ATOM 0 HB3 GLU A 10 6.072 0.164 -3.837 1.00 0.89 H new ATOM 0 HG2 GLU A 10 8.121 1.199 -2.944 1.00 0.69 H new ATOM 0 HG3 GLU A 10 9.092 0.328 -4.115 1.00 0.69 H new ATOM 135 N ASP A 11 5.092 -2.551 -2.859 1.00 0.55 N ATOM 136 CA ASP A 11 4.119 -3.599 -3.113 1.00 0.50 C ATOM 137 C ASP A 11 2.714 -3.021 -3.173 1.00 0.53 C ATOM 138 O ASP A 11 2.080 -2.786 -2.145 1.00 1.03 O ATOM 139 CB ASP A 11 4.195 -4.681 -2.037 1.00 0.65 C ATOM 140 CG ASP A 11 3.605 -5.995 -2.506 1.00 1.13 C ATOM 141 OD1 ASP A 11 4.337 -7.009 -2.513 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.414 -6.026 -2.880 1.00 1.49 O ATOM 0 H ASP A 11 4.779 -1.818 -2.222 1.00 0.55 H new ATOM 0 HA ASP A 11 4.354 -4.051 -4.077 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.235 -4.833 -1.750 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.665 -4.344 -1.146 1.00 0.65 H new ATOM 147 N ASP A 12 2.239 -2.795 -4.386 1.00 0.60 N ATOM 148 CA ASP A 12 0.911 -2.238 -4.609 1.00 0.64 C ATOM 149 C ASP A 12 -0.167 -3.201 -4.127 1.00 0.51 C ATOM 150 O ASP A 12 -1.231 -2.784 -3.673 1.00 0.51 O ATOM 151 CB ASP A 12 0.721 -1.944 -6.100 1.00 0.85 C ATOM 152 CG ASP A 12 -0.640 -1.360 -6.430 1.00 1.58 C ATOM 153 OD1 ASP A 12 -1.596 -2.138 -6.649 1.00 2.40 O ATOM 154 OD2 ASP A 12 -0.762 -0.119 -6.494 1.00 1.76 O ATOM 0 H ASP A 12 2.758 -2.991 -5.242 1.00 0.60 H new ATOM 0 HA ASP A 12 0.821 -1.312 -4.041 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.495 -1.250 -6.427 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.859 -2.866 -6.665 1.00 0.85 H new ATOM 159 N LEU A 13 0.131 -4.492 -4.191 1.00 0.47 N ATOM 160 CA LEU A 13 -0.856 -5.521 -3.902 1.00 0.44 C ATOM 161 C LEU A 13 -1.109 -5.639 -2.403 1.00 0.34 C ATOM 162 O LEU A 13 -2.258 -5.597 -1.961 1.00 0.31 O ATOM 163 CB LEU A 13 -0.398 -6.861 -4.485 1.00 0.52 C ATOM 164 CG LEU A 13 -1.457 -7.974 -4.542 1.00 0.68 C ATOM 165 CD1 LEU A 13 -1.503 -8.730 -3.240 1.00 0.95 C ATOM 166 CD2 LEU A 13 -2.833 -7.407 -4.872 1.00 0.98 C ATOM 0 H LEU A 13 1.052 -4.851 -4.442 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.798 -5.236 -4.371 1.00 0.44 H new ATOM 0 HB2 LEU A 13 -0.029 -6.687 -5.496 1.00 0.52 H new ATOM 0 HB3 LEU A 13 0.446 -7.221 -3.896 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.173 -8.664 -5.337 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -2.259 -9.513 -3.301 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -0.529 -9.179 -3.046 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -1.755 -8.045 -2.430 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -3.562 -8.217 -4.906 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -3.124 -6.689 -4.106 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -2.799 -6.909 -5.841 1.00 0.98 H new ATOM 178 N ARG A 14 -0.046 -5.804 -1.625 1.00 0.35 N ATOM 179 CA ARG A 14 -0.186 -5.894 -0.166 1.00 0.36 C ATOM 180 C ARG A 14 -0.883 -4.655 0.398 1.00 0.33 C ATOM 181 O ARG A 14 -1.784 -4.774 1.234 1.00 0.37 O ATOM 182 CB ARG A 14 1.162 -6.074 0.537 1.00 0.46 C ATOM 183 CG ARG A 14 1.582 -7.513 0.781 1.00 0.77 C ATOM 184 CD ARG A 14 2.255 -8.122 -0.430 1.00 1.03 C ATOM 185 NE ARG A 14 1.391 -9.062 -1.123 1.00 1.93 N ATOM 186 CZ ARG A 14 1.748 -9.716 -2.230 1.00 2.94 C ATOM 187 NH1 ARG A 14 2.870 -9.393 -2.864 1.00 3.20 N ATOM 188 NH2 ARG A 14 0.965 -10.664 -2.727 1.00 4.04 N ATOM 0 H ARG A 14 0.912 -5.878 -1.968 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.795 -6.777 0.028 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.932 -5.585 -0.060 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.125 -5.557 1.496 1.00 0.46 H new ATOM 0 HG2 ARG A 14 2.262 -7.552 1.632 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.706 -8.106 1.045 1.00 0.77 H new ATOM 0 HD2 ARG A 14 2.551 -7.329 -1.117 1.00 1.03 H new ATOM 0 HD3 ARG A 14 3.167 -8.631 -0.119 1.00 1.03 H new ATOM 0 HE ARG A 14 0.460 -9.231 -0.742 1.00 1.93 H new ATOM 0 HH11 ARG A 14 3.461 -8.643 -2.505 1.00 3.20 H new ATOM 0 HH12 ARG A 14 3.140 -9.895 -3.710 1.00 3.20 H new ATOM 0 HH21 ARG A 14 0.087 -10.895 -2.263 1.00 4.04 H new ATOM 0 HH22 ARG A 14 1.241 -11.162 -3.573 1.00 4.04 H new ATOM 202 N CYS A 15 -0.466 -3.471 -0.053 1.00 0.34 N ATOM 203 CA CYS A 15 -1.108 -2.232 0.345 1.00 0.37 C ATOM 204 C CYS A 15 -2.588 -2.257 -0.042 1.00 0.27 C ATOM 205 O CYS A 15 -3.459 -1.910 0.759 1.00 0.28 O ATOM 206 CB CYS A 15 -0.414 -1.046 -0.323 1.00 0.50 C ATOM 207 SG CYS A 15 1.332 -0.792 0.148 1.00 1.47 S ATOM 0 H CYS A 15 0.317 -3.351 -0.696 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.029 -2.127 1.427 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -0.465 -1.179 -1.404 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.972 -0.140 -0.086 1.00 0.50 H new ATOM 212 N HIS A 16 -2.859 -2.681 -1.277 1.00 0.26 N ATOM 213 CA HIS A 16 -4.224 -2.849 -1.772 1.00 0.25 C ATOM 214 C HIS A 16 -5.037 -3.748 -0.843 1.00 0.23 C ATOM 215 O HIS A 16 -6.133 -3.386 -0.425 1.00 0.26 O ATOM 216 CB HIS A 16 -4.187 -3.439 -3.193 1.00 0.33 C ATOM 217 CG HIS A 16 -5.489 -3.997 -3.693 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.533 -3.219 -4.146 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.901 -5.283 -3.819 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.528 -3.999 -4.524 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.172 -5.256 -4.339 1.00 0.75 N ATOM 0 H HIS A 16 -2.139 -2.917 -1.960 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.709 -1.873 -1.799 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.856 -2.662 -3.882 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.438 -4.230 -3.220 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.335 -6.165 -3.559 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.476 -3.664 -4.919 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.746 -6.073 -4.548 1.00 0.75 H new ATOM 230 N ASN A 17 -4.485 -4.909 -0.523 1.00 0.26 N ATOM 231 CA ASN A 17 -5.170 -5.886 0.311 1.00 0.34 C ATOM 232 C ASN A 17 -5.452 -5.339 1.702 1.00 0.34 C ATOM 233 O ASN A 17 -6.484 -5.646 2.299 1.00 0.42 O ATOM 234 CB ASN A 17 -4.353 -7.173 0.403 1.00 0.43 C ATOM 235 CG ASN A 17 -4.378 -7.952 -0.894 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.298 -7.809 -1.700 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.392 -8.803 -1.090 1.00 0.58 N ATOM 0 H ASN A 17 -3.557 -5.199 -0.831 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.129 -6.106 -0.159 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.322 -6.931 0.661 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.745 -7.795 1.208 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.372 -9.374 -1.935 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.649 -8.891 -0.397 1.00 0.58 H new ATOM 244 N HIS A 18 -4.541 -4.522 2.209 1.00 0.32 N ATOM 245 CA HIS A 18 -4.734 -3.886 3.505 1.00 0.37 C ATOM 246 C HIS A 18 -5.856 -2.854 3.434 1.00 0.34 C ATOM 247 O HIS A 18 -6.761 -2.849 4.265 1.00 0.44 O ATOM 248 CB HIS A 18 -3.435 -3.221 3.979 1.00 0.42 C ATOM 249 CG HIS A 18 -3.597 -2.391 5.218 1.00 0.54 C ATOM 250 ND1 HIS A 18 -4.008 -2.908 6.429 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.423 -1.064 5.418 1.00 0.72 C ATOM 252 CE1 HIS A 18 -4.082 -1.935 7.318 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.732 -0.808 6.730 1.00 0.71 N ATOM 0 H HIS A 18 -3.664 -4.284 1.746 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.013 -4.657 4.223 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.689 -3.994 4.166 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.047 -2.591 3.179 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.101 -0.342 4.682 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.379 -2.044 8.351 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.697 0.107 7.179 1.00 0.71 H new ATOM 262 N CYS A 19 -5.798 -1.997 2.430 1.00 0.25 N ATOM 263 CA CYS A 19 -6.743 -0.898 2.311 1.00 0.25 C ATOM 264 C CYS A 19 -8.145 -1.381 1.951 1.00 0.21 C ATOM 265 O CYS A 19 -9.133 -0.820 2.420 1.00 0.28 O ATOM 266 CB CYS A 19 -6.242 0.114 1.286 1.00 0.33 C ATOM 267 SG CYS A 19 -4.663 0.896 1.752 1.00 0.56 S ATOM 0 H CYS A 19 -5.105 -2.040 1.683 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.813 -0.416 3.286 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.122 -0.384 0.324 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -6.997 0.889 1.152 1.00 0.33 H new ATOM 272 N LYS A 20 -8.244 -2.432 1.141 1.00 0.29 N ATOM 273 CA LYS A 20 -9.552 -2.956 0.756 1.00 0.44 C ATOM 274 C LYS A 20 -10.176 -3.738 1.909 1.00 0.48 C ATOM 275 O LYS A 20 -11.335 -4.134 1.846 1.00 0.60 O ATOM 276 CB LYS A 20 -9.464 -3.845 -0.490 1.00 0.67 C ATOM 277 CG LYS A 20 -8.821 -5.200 -0.243 1.00 0.82 C ATOM 278 CD LYS A 20 -8.974 -6.117 -1.446 1.00 1.10 C ATOM 279 CE LYS A 20 -8.496 -7.526 -1.135 1.00 1.58 C ATOM 280 NZ LYS A 20 -8.698 -8.447 -2.282 1.00 2.10 N ATOM 0 H LYS A 20 -7.448 -2.931 0.744 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.185 -2.102 0.516 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.468 -3.998 -0.885 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -8.896 -3.320 -1.258 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.763 -5.066 -0.018 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.276 -5.666 0.631 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -10.020 -6.145 -1.753 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.406 -5.716 -2.286 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -7.438 -7.500 -0.872 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -9.031 -7.907 -0.265 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -8.359 -9.397 -2.028 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -9.710 -8.492 -2.517 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -8.167 -8.098 -3.105 1.00 2.10 H new ATOM 294 N SER A 21 -9.398 -3.963 2.960 1.00 0.48 N ATOM 295 CA SER A 21 -9.904 -4.626 4.151 1.00 0.62 C ATOM 296 C SER A 21 -10.572 -3.597 5.059 1.00 0.57 C ATOM 297 O SER A 21 -11.254 -3.942 6.025 1.00 0.76 O ATOM 298 CB SER A 21 -8.761 -5.334 4.887 1.00 0.77 C ATOM 299 OG SER A 21 -9.249 -6.164 5.931 1.00 1.53 O ATOM 0 H SER A 21 -8.415 -3.696 3.010 1.00 0.48 H new ATOM 0 HA SER A 21 -10.641 -5.376 3.864 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.189 -5.935 4.180 1.00 0.77 H new ATOM 0 HB3 SER A 21 -8.078 -4.592 5.300 1.00 0.77 H new ATOM 0 HG SER A 21 -10.019 -5.734 6.358 1.00 1.53 H new ATOM 305 N ILE A 22 -10.369 -2.329 4.732 1.00 0.42 N ATOM 306 CA ILE A 22 -10.954 -1.235 5.481 1.00 0.45 C ATOM 307 C ILE A 22 -12.110 -0.638 4.690 1.00 0.38 C ATOM 308 O ILE A 22 -11.909 -0.090 3.601 1.00 0.37 O ATOM 309 CB ILE A 22 -9.911 -0.137 5.766 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.654 -0.742 6.393 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.503 0.928 6.679 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.517 0.246 6.543 1.00 0.68 C ATOM 0 H ILE A 22 -9.795 -2.034 3.942 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.313 -1.626 6.433 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.632 0.331 4.822 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.905 -1.146 7.374 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.319 -1.579 5.780 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.756 1.698 6.872 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.371 1.378 6.198 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.806 0.472 7.621 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.659 -0.252 6.994 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.238 0.632 5.562 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.834 1.071 7.181 1.00 0.68 H new ATOM 324 N LYS A 23 -13.316 -0.772 5.223 1.00 0.45 N ATOM 325 CA LYS A 23 -14.511 -0.278 4.558 1.00 0.46 C ATOM 326 C LYS A 23 -14.387 1.211 4.253 1.00 0.50 C ATOM 327 O LYS A 23 -14.015 2.009 5.117 1.00 0.60 O ATOM 328 CB LYS A 23 -15.735 -0.528 5.430 1.00 0.59 C ATOM 329 CG LYS A 23 -17.046 -0.429 4.674 1.00 0.77 C ATOM 330 CD LYS A 23 -18.238 -0.756 5.562 1.00 0.92 C ATOM 331 CE LYS A 23 -18.238 -2.214 6.003 1.00 1.64 C ATOM 332 NZ LYS A 23 -18.323 -3.149 4.848 1.00 2.51 N ATOM 0 H LYS A 23 -13.492 -1.222 6.121 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.624 -0.815 3.616 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.656 -1.519 5.877 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.741 0.192 6.249 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -17.158 0.578 4.272 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -17.028 -1.112 3.824 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -18.223 -0.111 6.441 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -19.161 -0.540 5.024 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -17.330 -2.421 6.570 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -19.079 -2.389 6.673 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -18.574 -4.099 5.188 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -19.051 -2.815 4.184 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -17.404 -3.187 4.363 1.00 2.51 H new ATOM 346 N GLY A 24 -14.702 1.568 3.022 1.00 0.50 N ATOM 347 CA GLY A 24 -14.565 2.940 2.582 1.00 0.59 C ATOM 348 C GLY A 24 -13.509 3.089 1.507 1.00 0.57 C ATOM 349 O GLY A 24 -13.665 3.877 0.577 1.00 0.79 O ATOM 0 H GLY A 24 -15.054 0.927 2.311 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.522 3.296 2.201 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.307 3.570 3.433 1.00 0.59 H new ATOM 353 N TYR A 25 -12.437 2.317 1.628 1.00 0.44 N ATOM 354 CA TYR A 25 -11.342 2.376 0.668 1.00 0.41 C ATOM 355 C TYR A 25 -11.437 1.216 -0.317 1.00 0.43 C ATOM 356 O TYR A 25 -12.161 0.246 -0.078 1.00 0.49 O ATOM 357 CB TYR A 25 -9.994 2.326 1.390 1.00 0.39 C ATOM 358 CG TYR A 25 -9.794 3.426 2.411 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.772 3.138 3.769 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.614 4.745 2.018 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.576 4.131 4.706 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.420 5.747 2.951 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.400 5.434 4.295 1.00 0.66 C ATOM 364 OH TYR A 25 -9.195 6.426 5.228 1.00 0.77 O ATOM 0 H TYR A 25 -12.302 1.643 2.381 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.418 3.316 0.122 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.897 1.361 1.888 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.196 2.384 0.650 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.911 2.119 4.097 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.626 4.993 0.967 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.561 3.888 5.758 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.285 6.769 2.630 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.088 7.287 4.772 1.00 0.77 H new ATOM 374 N LYS A 26 -10.720 1.325 -1.425 1.00 0.48 N ATOM 375 CA LYS A 26 -10.686 0.262 -2.423 1.00 0.56 C ATOM 376 C LYS A 26 -9.254 -0.108 -2.788 1.00 0.50 C ATOM 377 O LYS A 26 -8.975 -1.254 -3.142 1.00 0.63 O ATOM 378 CB LYS A 26 -11.466 0.639 -3.697 1.00 0.74 C ATOM 379 CG LYS A 26 -11.198 2.036 -4.240 1.00 0.77 C ATOM 380 CD LYS A 26 -12.030 3.088 -3.527 1.00 1.50 C ATOM 381 CE LYS A 26 -11.841 4.459 -4.149 1.00 1.98 C ATOM 382 NZ LYS A 26 -12.473 5.524 -3.330 1.00 2.51 N ATOM 0 H LYS A 26 -10.152 2.140 -1.658 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.172 -0.603 -1.971 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.229 -0.086 -4.475 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.532 0.547 -3.490 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.140 2.272 -4.128 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.419 2.060 -5.307 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -13.083 2.810 -3.568 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.750 3.123 -2.474 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -10.776 4.666 -4.257 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -12.271 4.467 -5.151 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -12.566 6.390 -3.898 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -13.415 5.211 -3.020 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -11.882 5.718 -2.497 1.00 2.51 H new ATOM 396 N GLY A 27 -8.344 0.848 -2.698 1.00 0.50 N ATOM 397 CA GLY A 27 -6.983 0.578 -3.099 1.00 0.56 C ATOM 398 C GLY A 27 -5.959 1.156 -2.152 1.00 0.36 C ATOM 399 O GLY A 27 -6.293 1.947 -1.271 1.00 0.32 O ATOM 0 H GLY A 27 -8.520 1.794 -2.359 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.838 -0.500 -3.167 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.817 0.985 -4.096 1.00 0.56 H new ATOM 403 N GLY A 28 -4.710 0.756 -2.344 1.00 0.38 N ATOM 404 CA GLY A 28 -3.628 1.241 -1.516 1.00 0.38 C ATOM 405 C GLY A 28 -2.300 1.135 -2.231 1.00 0.44 C ATOM 406 O GLY A 28 -2.059 0.158 -2.939 1.00 0.63 O ATOM 0 H GLY A 28 -4.426 0.096 -3.068 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.814 2.279 -1.242 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.591 0.668 -0.589 1.00 0.38 H new ATOM 410 N TYR A 29 -1.441 2.127 -2.054 1.00 0.39 N ATOM 411 CA TYR A 29 -0.157 2.151 -2.746 1.00 0.44 C ATOM 412 C TYR A 29 0.878 2.914 -1.929 1.00 0.39 C ATOM 413 O TYR A 29 0.526 3.732 -1.079 1.00 0.42 O ATOM 414 CB TYR A 29 -0.313 2.793 -4.132 1.00 0.54 C ATOM 415 CG TYR A 29 -0.615 4.278 -4.108 1.00 0.56 C ATOM 416 CD1 TYR A 29 -1.766 4.771 -3.505 1.00 0.77 C ATOM 417 CD2 TYR A 29 0.255 5.188 -4.698 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.042 6.124 -3.492 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.014 6.542 -4.687 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.163 7.005 -4.083 1.00 0.88 C ATOM 421 OH TYR A 29 -1.437 8.353 -4.079 1.00 1.08 O ATOM 0 H TYR A 29 -1.607 2.924 -1.440 1.00 0.39 H new ATOM 0 HA TYR A 29 0.187 1.124 -2.869 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.604 2.631 -4.698 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.113 2.281 -4.667 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.457 4.084 -3.038 1.00 0.77 H new ATOM 0 HD2 TYR A 29 1.156 4.830 -5.173 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -2.942 6.490 -3.021 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.673 7.235 -5.150 1.00 0.98 H new ATOM 0 HH TYR A 29 -0.716 8.835 -4.536 1.00 1.08 H new ATOM 431 N CYS A 30 2.150 2.640 -2.195 1.00 0.40 N ATOM 432 CA CYS A 30 3.247 3.287 -1.486 1.00 0.40 C ATOM 433 C CYS A 30 3.336 4.758 -1.877 1.00 0.43 C ATOM 434 O CYS A 30 3.901 5.105 -2.914 1.00 0.55 O ATOM 435 CB CYS A 30 4.568 2.584 -1.806 1.00 0.52 C ATOM 436 SG CYS A 30 4.472 0.767 -1.750 1.00 1.10 S ATOM 0 H CYS A 30 2.448 1.969 -2.902 1.00 0.40 H new ATOM 0 HA CYS A 30 3.057 3.218 -0.415 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.899 2.890 -2.798 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.327 2.920 -1.099 1.00 0.52 H new ATOM 441 N ALA A 31 2.767 5.619 -1.048 1.00 0.44 N ATOM 442 CA ALA A 31 2.721 7.039 -1.343 1.00 0.60 C ATOM 443 C ALA A 31 3.817 7.797 -0.605 1.00 0.80 C ATOM 444 O ALA A 31 4.875 8.073 -1.173 1.00 1.49 O ATOM 445 CB ALA A 31 1.354 7.606 -1.000 1.00 0.62 C ATOM 0 H ALA A 31 2.330 5.357 -0.164 1.00 0.44 H new ATOM 0 HA ALA A 31 2.895 7.165 -2.412 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.335 8.672 -1.227 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.591 7.096 -1.588 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.154 7.457 0.061 1.00 0.62 H new ATOM 451 N LYS A 32 3.568 8.113 0.662 1.00 0.79 N ATOM 452 CA LYS A 32 4.498 8.898 1.460 1.00 0.93 C ATOM 453 C LYS A 32 5.857 8.219 1.563 1.00 1.00 C ATOM 454 O LYS A 32 5.990 7.152 2.171 1.00 1.29 O ATOM 455 CB LYS A 32 3.927 9.156 2.853 1.00 1.00 C ATOM 456 CG LYS A 32 2.718 10.076 2.856 1.00 1.15 C ATOM 457 CD LYS A 32 3.074 11.461 2.345 1.00 1.55 C ATOM 458 CE LYS A 32 1.888 12.409 2.423 1.00 1.93 C ATOM 459 NZ LYS A 32 1.355 12.521 3.806 1.00 2.35 N ATOM 0 H LYS A 32 2.722 7.834 1.160 1.00 0.79 H new ATOM 0 HA LYS A 32 4.639 9.854 0.955 1.00 0.93 H new ATOM 0 HB2 LYS A 32 3.649 8.204 3.304 1.00 1.00 H new ATOM 0 HB3 LYS A 32 4.705 9.591 3.480 1.00 1.00 H new ATOM 0 HG2 LYS A 32 1.932 9.648 2.234 1.00 1.15 H new ATOM 0 HG3 LYS A 32 2.319 10.151 3.867 1.00 1.15 H new ATOM 0 HD2 LYS A 32 3.901 11.864 2.930 1.00 1.55 H new ATOM 0 HD3 LYS A 32 3.417 11.391 1.313 1.00 1.55 H new ATOM 0 HE2 LYS A 32 2.188 13.395 2.069 1.00 1.93 H new ATOM 0 HE3 LYS A 32 1.099 12.058 1.758 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 0.756 13.368 3.880 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 0.790 11.677 4.030 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 2.145 12.597 4.478 1.00 2.35 H new ATOM 473 N GLY A 33 6.851 8.833 0.924 1.00 1.08 N ATOM 474 CA GLY A 33 8.208 8.314 0.945 1.00 1.17 C ATOM 475 C GLY A 33 8.359 7.036 0.144 1.00 1.02 C ATOM 476 O GLY A 33 9.467 6.533 -0.034 1.00 1.14 O ATOM 0 H GLY A 33 6.737 9.692 0.386 1.00 1.08 H new ATOM 0 HA2 GLY A 33 8.887 9.069 0.548 1.00 1.17 H new ATOM 0 HA3 GLY A 33 8.505 8.128 1.977 1.00 1.17 H new ATOM 480 N GLY A 34 7.246 6.526 -0.363 1.00 0.87 N ATOM 481 CA GLY A 34 7.254 5.234 -1.007 1.00 0.80 C ATOM 482 C GLY A 34 7.195 4.109 0.008 1.00 0.63 C ATOM 483 O GLY A 34 7.463 2.958 -0.319 1.00 0.76 O ATOM 0 H GLY A 34 6.337 6.987 -0.338 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.404 5.159 -1.685 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.155 5.133 -1.612 1.00 0.80 H new ATOM 487 N PHE A 35 6.850 4.449 1.245 1.00 0.52 N ATOM 488 CA PHE A 35 6.764 3.461 2.313 1.00 0.45 C ATOM 489 C PHE A 35 5.320 3.260 2.755 1.00 0.45 C ATOM 490 O PHE A 35 4.869 2.131 2.946 1.00 0.65 O ATOM 491 CB PHE A 35 7.596 3.893 3.527 1.00 0.53 C ATOM 492 CG PHE A 35 9.066 4.044 3.260 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.597 5.270 2.896 1.00 0.75 C ATOM 494 CD2 PHE A 35 9.919 2.960 3.380 1.00 0.78 C ATOM 495 CE1 PHE A 35 10.950 5.413 2.656 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.272 3.096 3.139 1.00 0.94 C ATOM 497 CZ PHE A 35 11.788 4.324 2.777 1.00 0.98 C ATOM 0 H PHE A 35 6.625 5.402 1.533 1.00 0.52 H new ATOM 0 HA PHE A 35 7.156 2.524 1.918 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.208 4.842 3.896 1.00 0.53 H new ATOM 0 HB3 PHE A 35 7.459 3.161 4.323 1.00 0.53 H new ATOM 0 HD1 PHE A 35 8.945 6.125 2.798 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.522 1.997 3.665 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.351 6.375 2.374 1.00 0.91 H new ATOM 0 HE2 PHE A 35 11.926 2.242 3.234 1.00 0.94 H new ATOM 0 HZ PHE A 35 12.846 4.432 2.589 1.00 0.98 H new ATOM 507 N VAL A 36 4.607 4.364 2.923 1.00 0.41 N ATOM 508 CA VAL A 36 3.258 4.331 3.471 1.00 0.49 C ATOM 509 C VAL A 36 2.236 3.904 2.425 1.00 0.47 C ATOM 510 O VAL A 36 2.118 4.531 1.370 1.00 0.51 O ATOM 511 CB VAL A 36 2.854 5.711 4.033 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.446 5.677 4.610 1.00 0.72 C ATOM 513 CG2 VAL A 36 3.856 6.176 5.080 1.00 0.73 C ATOM 0 H VAL A 36 4.942 5.298 2.687 1.00 0.41 H new ATOM 0 HA VAL A 36 3.265 3.597 4.277 1.00 0.49 H new ATOM 0 HB VAL A 36 2.860 6.426 3.210 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.188 6.662 4.999 1.00 0.72 H new ATOM 0 HG12 VAL A 36 0.739 5.399 3.828 1.00 0.72 H new ATOM 0 HG13 VAL A 36 1.401 4.946 5.417 1.00 0.72 H new ATOM 0 HG21 VAL A 36 3.555 7.150 5.465 1.00 0.73 H new ATOM 0 HG22 VAL A 36 3.887 5.457 5.898 1.00 0.73 H new ATOM 0 HG23 VAL A 36 4.845 6.254 4.628 1.00 0.73 H new ATOM 523 N CYS A 37 1.513 2.833 2.719 1.00 0.51 N ATOM 524 CA CYS A 37 0.412 2.395 1.889 1.00 0.56 C ATOM 525 C CYS A 37 -0.778 3.335 2.064 1.00 0.48 C ATOM 526 O CYS A 37 -1.587 3.160 2.977 1.00 0.62 O ATOM 527 CB CYS A 37 -0.003 0.977 2.280 1.00 0.70 C ATOM 528 SG CYS A 37 1.302 -0.286 2.119 1.00 1.48 S ATOM 0 H CYS A 37 1.676 2.248 3.538 1.00 0.51 H new ATOM 0 HA CYS A 37 0.732 2.405 0.847 1.00 0.56 H new ATOM 0 HB2 CYS A 37 -0.349 0.989 3.313 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -0.851 0.681 1.663 1.00 0.70 H new ATOM 533 N LYS A 38 -0.881 4.344 1.212 1.00 0.40 N ATOM 534 CA LYS A 38 -2.020 5.242 1.271 1.00 0.39 C ATOM 535 C LYS A 38 -3.239 4.536 0.727 1.00 0.35 C ATOM 536 O LYS A 38 -3.167 3.867 -0.302 1.00 0.47 O ATOM 537 CB LYS A 38 -1.795 6.520 0.473 1.00 0.53 C ATOM 538 CG LYS A 38 -2.926 7.528 0.646 1.00 0.73 C ATOM 539 CD LYS A 38 -3.091 8.420 -0.571 1.00 1.16 C ATOM 540 CE LYS A 38 -1.880 9.304 -0.801 1.00 1.28 C ATOM 541 NZ LYS A 38 -2.018 10.095 -2.049 1.00 1.56 N ATOM 0 H LYS A 38 -0.200 4.558 0.483 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.161 5.521 2.315 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.856 6.977 0.784 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.694 6.271 -0.583 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.859 6.996 0.833 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.729 8.145 1.523 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.260 7.802 -1.453 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -3.976 9.044 -0.445 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -1.753 9.977 0.047 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -0.983 8.688 -0.856 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -1.207 10.739 -2.144 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -2.047 9.452 -2.866 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -2.897 10.649 -2.013 1.00 1.56 H new ATOM 555 N CYS A 39 -4.346 4.703 1.406 1.00 0.28 N ATOM 556 CA CYS A 39 -5.574 4.046 1.019 1.00 0.29 C ATOM 557 C CYS A 39 -6.504 5.032 0.338 1.00 0.40 C ATOM 558 O CYS A 39 -6.696 6.151 0.814 1.00 0.59 O ATOM 559 CB CYS A 39 -6.252 3.433 2.241 1.00 0.39 C ATOM 560 SG CYS A 39 -5.203 2.256 3.158 1.00 0.54 S ATOM 0 H CYS A 39 -4.424 5.292 2.235 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.338 3.248 0.315 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.557 4.234 2.915 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.160 2.922 1.922 1.00 0.39 H new ATOM 565 N TYR A 40 -7.068 4.619 -0.781 1.00 0.39 N ATOM 566 CA TYR A 40 -7.997 5.451 -1.519 1.00 0.55 C ATOM 567 C TYR A 40 -9.303 4.701 -1.718 1.00 0.98 C ATOM 568 O TYR A 40 -10.378 5.322 -1.571 1.00 1.72 O ATOM 569 CB TYR A 40 -7.399 5.905 -2.864 1.00 0.63 C ATOM 570 CG TYR A 40 -6.916 4.790 -3.772 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.568 4.470 -3.851 1.00 0.68 C ATOM 572 CD2 TYR A 40 -7.807 4.074 -4.564 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.120 3.469 -4.691 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.370 3.070 -5.402 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.025 2.770 -5.463 1.00 0.77 C ATOM 576 OH TYR A 40 -5.581 1.772 -6.302 1.00 0.92 O ATOM 577 OXT TYR A 40 -9.249 3.479 -1.972 1.00 1.48 O ATOM 0 H TYR A 40 -6.897 3.705 -1.201 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.195 6.354 -0.941 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.151 6.486 -3.399 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.563 6.574 -2.663 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -4.857 5.013 -3.246 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -8.860 4.309 -4.522 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.067 3.235 -4.743 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -8.077 2.522 -6.007 1.00 0.84 H new ATOM 0 HH TYR A 40 -6.344 1.378 -6.774 1.00 0.92 H new TER 587 TYR A 40