USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 235 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 22 TYR OH : rot 180:sc= 1.07 USER MOD Set 1.2: A 34 LYS NZ :NH3+ 179:sc= 1.24 (180deg=0) USER MOD Set 2.1: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 21 TYR OH : rot 180:sc= -1.96! USER MOD Single : A 14 GLN : amide:sc= -1.5! C(o=-1.5!,f=-1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -3.78! C(o=-3.8!,f=-8.1!) USER MOD Single : A 26 ASN : amide:sc= 1.2 K(o=1.2,f=-0.16) USER MOD Single : A 27 SER OG : rot 73:sc= 1.07 USER MOD Single : A 28 LYS NZ :NH3+ -122:sc= -0.0771 (180deg=-0.388) USER MOD Single : A 29 THR OG1 : rot 51:sc= 0.635 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0024 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.021 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 5 -2.576 10.821 -7.954 1.00 1.59 N ATOM 44 CA GLY A 5 -2.946 10.972 -6.566 1.00 1.14 C ATOM 45 C GLY A 5 -3.406 9.674 -5.947 1.00 0.91 C ATOM 46 O GLY A 5 -3.875 8.778 -6.644 1.00 1.01 O ATOM 0 HA2 GLY A 5 -2.094 11.356 -6.006 1.00 1.14 H new ATOM 0 HA3 GLY A 5 -3.742 11.712 -6.484 1.00 1.14 H new ATOM 50 N LEU A 6 -3.254 9.571 -4.638 1.00 0.81 N ATOM 51 CA LEU A 6 -3.714 8.407 -3.899 1.00 0.66 C ATOM 52 C LEU A 6 -4.882 8.782 -2.987 1.00 0.62 C ATOM 53 O LEU A 6 -5.119 9.966 -2.742 1.00 0.75 O ATOM 54 CB LEU A 6 -2.557 7.793 -3.096 1.00 0.80 C ATOM 55 CG LEU A 6 -1.601 8.782 -2.409 1.00 0.66 C ATOM 56 CD1 LEU A 6 -2.284 9.553 -1.288 1.00 1.53 C ATOM 57 CD2 LEU A 6 -0.391 8.039 -1.873 1.00 1.45 C ATOM 0 H LEU A 6 -2.812 10.286 -4.060 1.00 0.81 H new ATOM 0 HA LEU A 6 -4.068 7.658 -4.607 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -2.980 7.140 -2.332 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -1.973 7.163 -3.766 1.00 0.80 H new ATOM 0 HG LEU A 6 -1.284 9.510 -3.156 1.00 0.66 H new ATOM 0 HD11 LEU A 6 -1.571 10.239 -0.831 1.00 1.53 H new ATOM 0 HD12 LEU A 6 -3.123 10.118 -1.694 1.00 1.53 H new ATOM 0 HD13 LEU A 6 -2.648 8.854 -0.535 1.00 1.53 H new ATOM 0 HD21 LEU A 6 0.283 8.744 -1.387 1.00 1.45 H new ATOM 0 HD22 LEU A 6 -0.715 7.290 -1.150 1.00 1.45 H new ATOM 0 HD23 LEU A 6 0.129 7.548 -2.696 1.00 1.45 H new ATOM 69 N PRO A 7 -5.647 7.788 -2.501 1.00 0.52 N ATOM 70 CA PRO A 7 -6.743 8.032 -1.563 1.00 0.58 C ATOM 71 C PRO A 7 -6.228 8.540 -0.219 1.00 0.57 C ATOM 72 O PRO A 7 -5.101 8.232 0.176 1.00 0.45 O ATOM 73 CB PRO A 7 -7.409 6.652 -1.398 1.00 0.60 C ATOM 74 CG PRO A 7 -6.888 5.823 -2.520 1.00 0.58 C ATOM 75 CD PRO A 7 -5.518 6.356 -2.822 1.00 0.52 C ATOM 0 HA PRO A 7 -7.429 8.797 -1.926 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -7.160 6.209 -0.434 1.00 0.60 H new ATOM 0 HB3 PRO A 7 -8.495 6.733 -1.441 1.00 0.60 H new ATOM 0 HG2 PRO A 7 -6.845 4.770 -2.241 1.00 0.58 H new ATOM 0 HG3 PRO A 7 -7.537 5.895 -3.393 1.00 0.58 H new ATOM 0 HD2 PRO A 7 -4.753 5.873 -2.214 1.00 0.52 H new ATOM 0 HD3 PRO A 7 -5.243 6.198 -3.865 1.00 0.52 H new ATOM 83 N PRO A 8 -7.038 9.339 0.489 1.00 0.76 N ATOM 84 CA PRO A 8 -6.684 9.856 1.813 1.00 0.80 C ATOM 85 C PRO A 8 -6.391 8.733 2.805 1.00 0.63 C ATOM 86 O PRO A 8 -7.256 7.897 3.091 1.00 0.73 O ATOM 87 CB PRO A 8 -7.924 10.643 2.245 1.00 1.09 C ATOM 88 CG PRO A 8 -8.642 10.956 0.977 1.00 1.18 C ATOM 89 CD PRO A 8 -8.365 9.806 0.053 1.00 0.99 C ATOM 0 HA PRO A 8 -5.778 10.461 1.783 1.00 0.80 H new ATOM 0 HB2 PRO A 8 -8.549 10.057 2.918 1.00 1.09 H new ATOM 0 HB3 PRO A 8 -7.648 11.553 2.778 1.00 1.09 H new ATOM 0 HG2 PRO A 8 -9.712 11.068 1.151 1.00 1.18 H new ATOM 0 HG3 PRO A 8 -8.289 11.894 0.550 1.00 1.18 H new ATOM 0 HD2 PRO A 8 -9.118 9.024 0.146 1.00 0.99 H new ATOM 0 HD3 PRO A 8 -8.359 10.120 -0.991 1.00 0.99 H new ATOM 97 N GLY A 9 -5.173 8.725 3.324 1.00 0.47 N ATOM 98 CA GLY A 9 -4.754 7.675 4.227 1.00 0.43 C ATOM 99 C GLY A 9 -3.859 6.652 3.557 1.00 0.36 C ATOM 100 O GLY A 9 -3.570 5.603 4.133 1.00 0.49 O ATOM 0 H GLY A 9 -4.463 9.432 3.134 1.00 0.47 H new ATOM 0 HA2 GLY A 9 -4.225 8.117 5.072 1.00 0.43 H new ATOM 0 HA3 GLY A 9 -5.635 7.174 4.629 1.00 0.43 H new ATOM 104 N TRP A 10 -3.416 6.957 2.348 1.00 0.29 N ATOM 105 CA TRP A 10 -2.478 6.096 1.637 1.00 0.27 C ATOM 106 C TRP A 10 -1.116 6.773 1.518 1.00 0.28 C ATOM 107 O TRP A 10 -1.034 7.979 1.286 1.00 0.41 O ATOM 108 CB TRP A 10 -3.004 5.756 0.236 1.00 0.28 C ATOM 109 CG TRP A 10 -4.085 4.722 0.224 1.00 0.36 C ATOM 110 CD1 TRP A 10 -5.153 4.635 1.069 1.00 0.51 C ATOM 111 CD2 TRP A 10 -4.207 3.631 -0.694 1.00 0.52 C ATOM 112 NE1 TRP A 10 -5.928 3.552 0.735 1.00 0.56 N ATOM 113 CE2 TRP A 10 -5.365 2.917 -0.342 1.00 0.55 C ATOM 114 CE3 TRP A 10 -3.444 3.187 -1.780 1.00 0.79 C ATOM 115 CZ2 TRP A 10 -5.783 1.785 -1.038 1.00 0.73 C ATOM 116 CZ3 TRP A 10 -3.856 2.059 -2.470 1.00 1.02 C ATOM 117 CH2 TRP A 10 -5.015 1.369 -2.097 1.00 0.96 C ATOM 0 H TRP A 10 -3.690 7.795 1.836 1.00 0.29 H new ATOM 0 HA TRP A 10 -2.372 5.174 2.208 1.00 0.27 H new ATOM 0 HB2 TRP A 10 -3.382 6.666 -0.229 1.00 0.28 H new ATOM 0 HB3 TRP A 10 -2.174 5.405 -0.377 1.00 0.28 H new ATOM 0 HD1 TRP A 10 -5.358 5.317 1.881 1.00 0.51 H new ATOM 0 HE1 TRP A 10 -6.784 3.266 1.211 1.00 0.56 H new ATOM 0 HE3 TRP A 10 -2.549 3.715 -2.075 1.00 0.79 H new ATOM 0 HZ2 TRP A 10 -6.679 1.254 -0.754 1.00 0.73 H new ATOM 0 HZ3 TRP A 10 -3.274 1.707 -3.309 1.00 1.02 H new ATOM 0 HH2 TRP A 10 -5.311 0.492 -2.653 1.00 0.96 H new ATOM 128 N GLU A 11 -0.055 5.996 1.709 1.00 0.28 N ATOM 129 CA GLU A 11 1.308 6.470 1.473 1.00 0.36 C ATOM 130 C GLU A 11 1.959 5.620 0.391 1.00 0.32 C ATOM 131 O GLU A 11 1.683 4.420 0.297 1.00 0.33 O ATOM 132 CB GLU A 11 2.164 6.370 2.741 1.00 0.55 C ATOM 133 CG GLU A 11 1.605 7.094 3.946 1.00 1.23 C ATOM 134 CD GLU A 11 1.427 8.582 3.738 1.00 1.31 C ATOM 135 OE1 GLU A 11 2.366 9.219 3.215 1.00 1.29 O ATOM 136 OE2 GLU A 11 0.342 9.111 4.050 1.00 1.91 O ATOM 0 H GLU A 11 -0.112 5.029 2.029 1.00 0.28 H new ATOM 0 HA GLU A 11 1.249 7.514 1.167 1.00 0.36 H new ATOM 0 HB2 GLU A 11 2.290 5.317 2.994 1.00 0.55 H new ATOM 0 HB3 GLU A 11 3.156 6.767 2.525 1.00 0.55 H new ATOM 0 HG2 GLU A 11 0.642 6.656 4.207 1.00 1.23 H new ATOM 0 HG3 GLU A 11 2.269 6.932 4.795 1.00 1.23 H new ATOM 143 N GLU A 12 2.813 6.223 -0.426 1.00 0.44 N ATOM 144 CA GLU A 12 3.595 5.455 -1.380 1.00 0.49 C ATOM 145 C GLU A 12 5.066 5.436 -0.968 1.00 0.44 C ATOM 146 O GLU A 12 5.692 6.481 -0.791 1.00 0.59 O ATOM 147 CB GLU A 12 3.441 5.984 -2.820 1.00 0.81 C ATOM 148 CG GLU A 12 3.956 7.403 -3.056 1.00 1.06 C ATOM 149 CD GLU A 12 2.984 8.481 -2.608 1.00 1.60 C ATOM 150 OE1 GLU A 12 3.024 8.875 -1.420 1.00 2.00 O ATOM 151 OE2 GLU A 12 2.196 8.956 -3.451 1.00 2.15 O ATOM 0 H GLU A 12 2.979 7.229 -0.446 1.00 0.44 H new ATOM 0 HA GLU A 12 3.210 4.435 -1.371 1.00 0.49 H new ATOM 0 HB2 GLU A 12 3.966 5.308 -3.495 1.00 0.81 H new ATOM 0 HB3 GLU A 12 2.386 5.949 -3.091 1.00 0.81 H new ATOM 0 HG2 GLU A 12 4.899 7.532 -2.525 1.00 1.06 H new ATOM 0 HG3 GLU A 12 4.167 7.533 -4.117 1.00 1.06 H new ATOM 158 N LYS A 13 5.598 4.236 -0.782 1.00 0.40 N ATOM 159 CA LYS A 13 7.019 4.058 -0.505 1.00 0.47 C ATOM 160 C LYS A 13 7.537 2.898 -1.347 1.00 0.43 C ATOM 161 O LYS A 13 6.863 2.472 -2.275 1.00 0.60 O ATOM 162 CB LYS A 13 7.287 3.815 0.992 1.00 0.61 C ATOM 163 CG LYS A 13 6.603 2.585 1.566 1.00 0.95 C ATOM 164 CD LYS A 13 7.303 2.103 2.828 1.00 1.45 C ATOM 165 CE LYS A 13 6.658 0.842 3.392 1.00 2.24 C ATOM 166 NZ LYS A 13 7.522 0.182 4.408 1.00 3.20 N ATOM 0 H LYS A 13 5.065 3.367 -0.818 1.00 0.40 H new ATOM 0 HA LYS A 13 7.548 4.974 -0.769 1.00 0.47 H new ATOM 0 HB2 LYS A 13 8.362 3.721 1.145 1.00 0.61 H new ATOM 0 HB3 LYS A 13 6.961 4.691 1.553 1.00 0.61 H new ATOM 0 HG2 LYS A 13 5.562 2.817 1.791 1.00 0.95 H new ATOM 0 HG3 LYS A 13 6.599 1.788 0.823 1.00 0.95 H new ATOM 0 HD2 LYS A 13 8.352 1.906 2.608 1.00 1.45 H new ATOM 0 HD3 LYS A 13 7.277 2.891 3.580 1.00 1.45 H new ATOM 0 HE2 LYS A 13 5.698 1.096 3.842 1.00 2.24 H new ATOM 0 HE3 LYS A 13 6.455 0.144 2.580 1.00 2.24 H new ATOM 0 HZ1 LYS A 13 7.047 -0.671 4.766 1.00 3.20 H new ATOM 0 HZ2 LYS A 13 8.429 -0.083 3.973 1.00 3.20 H new ATOM 0 HZ3 LYS A 13 7.695 0.839 5.196 1.00 3.20 H new ATOM 180 N GLN A 14 8.717 2.391 -1.043 1.00 0.39 N ATOM 181 CA GLN A 14 9.286 1.301 -1.826 1.00 0.37 C ATOM 182 C GLN A 14 9.345 0.011 -1.010 1.00 0.33 C ATOM 183 O GLN A 14 9.529 0.052 0.211 1.00 0.31 O ATOM 184 CB GLN A 14 10.688 1.669 -2.337 1.00 0.44 C ATOM 185 CG GLN A 14 11.784 1.682 -1.275 1.00 0.62 C ATOM 186 CD GLN A 14 11.569 2.712 -0.181 1.00 0.92 C ATOM 187 OE1 GLN A 14 11.990 3.864 -0.297 1.00 1.59 O ATOM 188 NE2 GLN A 14 10.917 2.301 0.896 1.00 1.33 N ATOM 0 H GLN A 14 9.298 2.710 -0.268 1.00 0.39 H new ATOM 0 HA GLN A 14 8.635 1.135 -2.684 1.00 0.37 H new ATOM 0 HB2 GLN A 14 10.969 0.963 -3.118 1.00 0.44 H new ATOM 0 HB3 GLN A 14 10.641 2.655 -2.800 1.00 0.44 H new ATOM 0 HG2 GLN A 14 11.848 0.693 -0.821 1.00 0.62 H new ATOM 0 HG3 GLN A 14 12.742 1.874 -1.758 1.00 0.62 H new ATOM 0 HE21 GLN A 14 10.584 1.339 0.954 1.00 1.33 H new ATOM 0 HE22 GLN A 14 10.748 2.947 1.667 1.00 1.33 H new ATOM 197 N ASP A 15 9.168 -1.128 -1.674 1.00 0.39 N ATOM 198 CA ASP A 15 9.308 -2.423 -1.013 1.00 0.44 C ATOM 199 C ASP A 15 10.786 -2.811 -0.979 1.00 0.48 C ATOM 200 O ASP A 15 11.661 -1.970 -1.189 1.00 0.52 O ATOM 201 CB ASP A 15 8.489 -3.518 -1.720 1.00 0.50 C ATOM 202 CG ASP A 15 9.124 -4.029 -2.998 1.00 0.79 C ATOM 203 OD1 ASP A 15 9.459 -3.214 -3.869 1.00 1.03 O ATOM 204 OD2 ASP A 15 9.299 -5.260 -3.129 1.00 1.25 O ATOM 0 H ASP A 15 8.929 -1.181 -2.664 1.00 0.39 H new ATOM 0 HA ASP A 15 8.921 -2.333 0.002 1.00 0.44 H new ATOM 0 HB2 ASP A 15 8.350 -4.354 -1.035 1.00 0.50 H new ATOM 0 HB3 ASP A 15 7.498 -3.126 -1.949 1.00 0.50 H new ATOM 209 N ASP A 16 11.054 -4.084 -0.742 1.00 0.57 N ATOM 210 CA ASP A 16 12.420 -4.592 -0.674 1.00 0.65 C ATOM 211 C ASP A 16 13.091 -4.526 -2.041 1.00 0.66 C ATOM 212 O ASP A 16 14.299 -4.336 -2.148 1.00 0.82 O ATOM 213 CB ASP A 16 12.400 -6.034 -0.157 1.00 0.85 C ATOM 214 CG ASP A 16 13.763 -6.694 -0.158 1.00 1.37 C ATOM 215 OD1 ASP A 16 14.569 -6.399 0.753 1.00 1.36 O ATOM 216 OD2 ASP A 16 14.042 -7.479 -1.087 1.00 2.16 O ATOM 0 H ASP A 16 10.337 -4.794 -0.592 1.00 0.57 H new ATOM 0 HA ASP A 16 12.996 -3.970 0.011 1.00 0.65 H new ATOM 0 HB2 ASP A 16 12.001 -6.043 0.858 1.00 0.85 H new ATOM 0 HB3 ASP A 16 11.719 -6.623 -0.772 1.00 0.85 H new ATOM 221 N ARG A 17 12.291 -4.644 -3.092 1.00 0.60 N ATOM 222 CA ARG A 17 12.815 -4.677 -4.452 1.00 0.65 C ATOM 223 C ARG A 17 12.860 -3.286 -5.080 1.00 0.59 C ATOM 224 O ARG A 17 13.280 -3.127 -6.230 1.00 0.82 O ATOM 225 CB ARG A 17 11.977 -5.622 -5.310 1.00 0.70 C ATOM 226 CG ARG A 17 11.953 -7.032 -4.756 1.00 0.82 C ATOM 227 CD ARG A 17 11.084 -7.959 -5.583 1.00 1.42 C ATOM 228 NE ARG A 17 11.036 -9.305 -5.012 1.00 2.09 N ATOM 229 CZ ARG A 17 10.943 -10.420 -5.735 1.00 2.94 C ATOM 230 NH1 ARG A 17 10.893 -10.353 -7.063 1.00 3.29 N ATOM 231 NH2 ARG A 17 10.891 -11.602 -5.130 1.00 3.86 N ATOM 0 H ARG A 17 11.276 -4.719 -3.030 1.00 0.60 H new ATOM 0 HA ARG A 17 13.840 -5.044 -4.405 1.00 0.65 H new ATOM 0 HB2 ARG A 17 10.957 -5.242 -5.375 1.00 0.70 H new ATOM 0 HB3 ARG A 17 12.376 -5.639 -6.324 1.00 0.70 H new ATOM 0 HG2 ARG A 17 12.969 -7.424 -4.722 1.00 0.82 H new ATOM 0 HG3 ARG A 17 11.585 -7.011 -3.730 1.00 0.82 H new ATOM 0 HD2 ARG A 17 10.074 -7.553 -5.645 1.00 1.42 H new ATOM 0 HD3 ARG A 17 11.470 -8.009 -6.601 1.00 1.42 H new ATOM 0 HE ARG A 17 11.076 -9.395 -3.997 1.00 2.09 H new ATOM 0 HH11 ARG A 17 10.926 -9.447 -7.530 1.00 3.29 H new ATOM 0 HH12 ARG A 17 10.822 -11.208 -7.614 1.00 3.29 H new ATOM 0 HH21 ARG A 17 10.922 -11.656 -4.112 1.00 3.86 H new ATOM 0 HH22 ARG A 17 10.820 -12.456 -5.684 1.00 3.86 H new ATOM 245 N GLY A 18 12.443 -2.283 -4.322 1.00 0.45 N ATOM 246 CA GLY A 18 12.518 -0.917 -4.803 1.00 0.45 C ATOM 247 C GLY A 18 11.332 -0.524 -5.657 1.00 0.36 C ATOM 248 O GLY A 18 11.434 0.374 -6.496 1.00 0.44 O ATOM 0 H GLY A 18 12.055 -2.389 -3.385 1.00 0.45 H new ATOM 0 HA2 GLY A 18 12.585 -0.241 -3.951 1.00 0.45 H new ATOM 0 HA3 GLY A 18 13.433 -0.791 -5.382 1.00 0.45 H new ATOM 252 N ARG A 19 10.211 -1.194 -5.462 1.00 0.25 N ATOM 253 CA ARG A 19 8.993 -0.857 -6.178 1.00 0.24 C ATOM 254 C ARG A 19 8.164 0.105 -5.354 1.00 0.26 C ATOM 255 O ARG A 19 8.006 -0.083 -4.147 1.00 0.35 O ATOM 256 CB ARG A 19 8.182 -2.115 -6.455 1.00 0.34 C ATOM 257 CG ARG A 19 8.964 -3.179 -7.183 1.00 0.77 C ATOM 258 CD ARG A 19 8.189 -4.478 -7.247 1.00 1.40 C ATOM 259 NE ARG A 19 8.107 -5.129 -5.938 1.00 1.97 N ATOM 260 CZ ARG A 19 7.324 -6.173 -5.668 1.00 2.87 C ATOM 261 NH1 ARG A 19 6.482 -6.643 -6.587 1.00 3.42 N ATOM 262 NH2 ARG A 19 7.383 -6.739 -4.469 1.00 3.66 N ATOM 0 H ARG A 19 10.118 -1.976 -4.813 1.00 0.25 H new ATOM 0 HA ARG A 19 9.261 -0.389 -7.125 1.00 0.24 H new ATOM 0 HB2 ARG A 19 7.821 -2.522 -5.510 1.00 0.34 H new ATOM 0 HB3 ARG A 19 7.304 -1.851 -7.045 1.00 0.34 H new ATOM 0 HG2 ARG A 19 9.194 -2.839 -8.193 1.00 0.77 H new ATOM 0 HG3 ARG A 19 9.916 -3.344 -6.678 1.00 0.77 H new ATOM 0 HD2 ARG A 19 7.183 -4.283 -7.619 1.00 1.40 H new ATOM 0 HD3 ARG A 19 8.667 -5.152 -7.958 1.00 1.40 H new ATOM 0 HE ARG A 19 8.687 -4.760 -5.184 1.00 1.97 H new ATOM 0 HH11 ARG A 19 6.433 -6.203 -7.506 1.00 3.42 H new ATOM 0 HH12 ARG A 19 5.886 -7.443 -6.372 1.00 3.42 H new ATOM 0 HH21 ARG A 19 8.024 -6.374 -3.764 1.00 3.66 H new ATOM 0 HH22 ARG A 19 6.788 -7.539 -4.253 1.00 3.66 H new ATOM 276 N SER A 20 7.638 1.136 -5.993 1.00 0.35 N ATOM 277 CA SER A 20 6.789 2.076 -5.297 1.00 0.41 C ATOM 278 C SER A 20 5.416 1.447 -5.100 1.00 0.41 C ATOM 279 O SER A 20 4.651 1.277 -6.052 1.00 0.54 O ATOM 280 CB SER A 20 6.693 3.386 -6.079 1.00 0.60 C ATOM 281 OG SER A 20 7.989 3.896 -6.343 1.00 1.04 O ATOM 0 H SER A 20 7.784 1.339 -6.982 1.00 0.35 H new ATOM 0 HA SER A 20 7.215 2.309 -4.321 1.00 0.41 H new ATOM 0 HB2 SER A 20 6.162 3.220 -7.016 1.00 0.60 H new ATOM 0 HB3 SER A 20 6.116 4.116 -5.511 1.00 0.60 H new ATOM 0 HG SER A 20 7.915 4.734 -6.846 1.00 1.04 H new ATOM 287 N TYR A 21 5.124 1.077 -3.868 1.00 0.35 N ATOM 288 CA TYR A 21 3.871 0.435 -3.548 1.00 0.42 C ATOM 289 C TYR A 21 3.111 1.262 -2.519 1.00 0.39 C ATOM 290 O TYR A 21 3.664 2.199 -1.931 1.00 0.41 O ATOM 291 CB TYR A 21 4.102 -1.014 -3.068 1.00 0.49 C ATOM 292 CG TYR A 21 4.863 -1.180 -1.763 1.00 0.48 C ATOM 293 CD1 TYR A 21 5.508 -0.119 -1.144 1.00 0.80 C ATOM 294 CD2 TYR A 21 4.930 -2.419 -1.153 1.00 0.71 C ATOM 295 CE1 TYR A 21 6.184 -0.291 0.044 1.00 0.86 C ATOM 296 CE2 TYR A 21 5.607 -2.602 0.035 1.00 0.80 C ATOM 297 CZ TYR A 21 6.236 -1.535 0.628 1.00 0.66 C ATOM 298 OH TYR A 21 6.899 -1.706 1.818 1.00 0.82 O ATOM 0 H TYR A 21 5.744 1.213 -3.070 1.00 0.35 H new ATOM 0 HA TYR A 21 3.260 0.377 -4.449 1.00 0.42 H new ATOM 0 HB2 TYR A 21 3.131 -1.497 -2.961 1.00 0.49 H new ATOM 0 HB3 TYR A 21 4.641 -1.551 -3.849 1.00 0.49 H new ATOM 0 HD1 TYR A 21 5.480 0.859 -1.602 1.00 0.80 H new ATOM 0 HD2 TYR A 21 4.441 -3.263 -1.617 1.00 0.71 H new ATOM 0 HE1 TYR A 21 6.672 0.549 0.516 1.00 0.86 H new ATOM 0 HE2 TYR A 21 5.642 -3.578 0.496 1.00 0.80 H new ATOM 0 HH TYR A 21 6.839 -2.645 2.094 1.00 0.82 H new ATOM 308 N TYR A 22 1.855 0.922 -2.291 1.00 0.39 N ATOM 309 CA TYR A 22 0.994 1.751 -1.464 1.00 0.38 C ATOM 310 C TYR A 22 0.632 1.054 -0.162 1.00 0.35 C ATOM 311 O TYR A 22 0.470 -0.167 -0.119 1.00 0.45 O ATOM 312 CB TYR A 22 -0.274 2.116 -2.236 1.00 0.48 C ATOM 313 CG TYR A 22 -0.008 2.965 -3.459 1.00 0.59 C ATOM 314 CD1 TYR A 22 0.321 2.382 -4.673 1.00 0.72 C ATOM 315 CD2 TYR A 22 -0.089 4.350 -3.396 1.00 0.74 C ATOM 316 CE1 TYR A 22 0.563 3.149 -5.794 1.00 0.86 C ATOM 317 CE2 TYR A 22 0.151 5.127 -4.514 1.00 0.88 C ATOM 318 CZ TYR A 22 0.477 4.522 -5.709 1.00 0.90 C ATOM 319 OH TYR A 22 0.716 5.289 -6.825 1.00 1.07 O ATOM 0 H TYR A 22 1.410 0.083 -2.664 1.00 0.39 H new ATOM 0 HA TYR A 22 1.541 2.660 -1.213 1.00 0.38 H new ATOM 0 HB2 TYR A 22 -0.781 1.201 -2.541 1.00 0.48 H new ATOM 0 HB3 TYR A 22 -0.954 2.651 -1.572 1.00 0.48 H new ATOM 0 HD1 TYR A 22 0.389 1.306 -4.743 1.00 0.72 H new ATOM 0 HD2 TYR A 22 -0.343 4.827 -2.461 1.00 0.74 H new ATOM 0 HE1 TYR A 22 0.818 2.677 -6.731 1.00 0.86 H new ATOM 0 HE2 TYR A 22 0.083 6.203 -4.451 1.00 0.88 H new ATOM 0 HH TYR A 22 0.614 6.237 -6.598 1.00 1.07 H new ATOM 329 N VAL A 23 0.518 1.831 0.901 1.00 0.34 N ATOM 330 CA VAL A 23 0.129 1.298 2.192 1.00 0.38 C ATOM 331 C VAL A 23 -0.970 2.150 2.815 1.00 0.24 C ATOM 332 O VAL A 23 -0.893 3.383 2.820 1.00 0.24 O ATOM 333 CB VAL A 23 1.340 1.185 3.149 1.00 0.54 C ATOM 334 CG1 VAL A 23 2.048 2.521 3.313 1.00 0.58 C ATOM 335 CG2 VAL A 23 0.907 0.640 4.504 1.00 0.66 C ATOM 0 H VAL A 23 0.690 2.836 0.894 1.00 0.34 H new ATOM 0 HA VAL A 23 -0.259 0.292 2.031 1.00 0.38 H new ATOM 0 HB VAL A 23 2.048 0.486 2.703 1.00 0.54 H new ATOM 0 HG11 VAL A 23 2.893 2.404 3.992 1.00 0.58 H new ATOM 0 HG12 VAL A 23 2.407 2.864 2.343 1.00 0.58 H new ATOM 0 HG13 VAL A 23 1.352 3.254 3.723 1.00 0.58 H new ATOM 0 HG21 VAL A 23 1.774 0.569 5.161 1.00 0.66 H new ATOM 0 HG22 VAL A 23 0.170 1.310 4.947 1.00 0.66 H new ATOM 0 HG23 VAL A 23 0.467 -0.349 4.375 1.00 0.66 H new ATOM 345 N ASP A 24 -1.998 1.481 3.317 1.00 0.29 N ATOM 346 CA ASP A 24 -3.127 2.153 3.945 1.00 0.33 C ATOM 347 C ASP A 24 -2.889 2.330 5.444 1.00 0.37 C ATOM 348 O ASP A 24 -2.446 1.401 6.123 1.00 0.61 O ATOM 349 CB ASP A 24 -4.412 1.353 3.699 1.00 0.53 C ATOM 350 CG ASP A 24 -5.555 1.793 4.594 1.00 1.32 C ATOM 351 OD1 ASP A 24 -5.822 3.010 4.680 1.00 1.97 O ATOM 352 OD2 ASP A 24 -6.183 0.922 5.225 1.00 1.68 O ATOM 0 H ASP A 24 -2.073 0.464 3.301 1.00 0.29 H new ATOM 0 HA ASP A 24 -3.233 3.143 3.501 1.00 0.33 H new ATOM 0 HB2 ASP A 24 -4.709 1.463 2.656 1.00 0.53 H new ATOM 0 HB3 ASP A 24 -4.213 0.294 3.864 1.00 0.53 H new ATOM 357 N HIS A 25 -3.183 3.523 5.958 1.00 0.44 N ATOM 358 CA HIS A 25 -2.999 3.821 7.378 1.00 0.54 C ATOM 359 C HIS A 25 -4.074 3.150 8.230 1.00 0.49 C ATOM 360 O HIS A 25 -3.872 2.898 9.419 1.00 0.60 O ATOM 361 CB HIS A 25 -3.042 5.333 7.634 1.00 0.74 C ATOM 362 CG HIS A 25 -1.848 6.095 7.146 1.00 0.82 C ATOM 363 ND1 HIS A 25 -0.658 6.158 7.837 1.00 1.00 N ATOM 364 CD2 HIS A 25 -1.685 6.876 6.056 1.00 0.84 C ATOM 365 CE1 HIS A 25 0.178 6.944 7.191 1.00 1.09 C ATOM 366 NE2 HIS A 25 -0.424 7.393 6.109 1.00 0.98 N ATOM 0 H HIS A 25 -3.551 4.301 5.411 1.00 0.44 H new ATOM 0 HA HIS A 25 -2.021 3.431 7.659 1.00 0.54 H new ATOM 0 HB2 HIS A 25 -3.933 5.741 7.158 1.00 0.74 H new ATOM 0 HB3 HIS A 25 -3.148 5.501 8.706 1.00 0.74 H new ATOM 0 HD2 HIS A 25 -2.418 7.058 5.284 1.00 0.84 H new ATOM 0 HE1 HIS A 25 1.187 7.180 7.497 1.00 1.09 H new ATOM 0 HE2 HIS A 25 -0.014 8.025 5.422 1.00 0.98 H new ATOM 375 N ASN A 26 -5.210 2.857 7.620 1.00 0.57 N ATOM 376 CA ASN A 26 -6.361 2.342 8.353 1.00 0.71 C ATOM 377 C ASN A 26 -6.206 0.863 8.687 1.00 0.66 C ATOM 378 O ASN A 26 -6.316 0.468 9.845 1.00 0.71 O ATOM 379 CB ASN A 26 -7.654 2.540 7.545 1.00 1.01 C ATOM 380 CG ASN A 26 -7.965 3.998 7.267 1.00 1.35 C ATOM 381 OD1 ASN A 26 -8.635 4.663 8.056 1.00 2.08 O ATOM 382 ND2 ASN A 26 -7.494 4.503 6.138 1.00 1.29 N ATOM 0 H ASN A 26 -5.363 2.966 6.617 1.00 0.57 H new ATOM 0 HA ASN A 26 -6.418 2.905 9.285 1.00 0.71 H new ATOM 0 HB2 ASN A 26 -7.569 2.006 6.599 1.00 1.01 H new ATOM 0 HB3 ASN A 26 -8.487 2.094 8.089 1.00 1.01 H new ATOM 0 HD21 ASN A 26 -7.683 5.476 5.897 1.00 1.29 H new ATOM 0 HD22 ASN A 26 -6.942 3.919 5.509 1.00 1.29 H new ATOM 389 N SER A 27 -5.941 0.060 7.669 1.00 0.74 N ATOM 390 CA SER A 27 -5.899 -1.386 7.814 1.00 0.83 C ATOM 391 C SER A 27 -4.462 -1.889 7.942 1.00 0.73 C ATOM 392 O SER A 27 -4.229 -3.097 7.966 1.00 0.92 O ATOM 393 CB SER A 27 -6.572 -2.028 6.597 1.00 1.09 C ATOM 394 OG SER A 27 -7.654 -1.224 6.144 1.00 1.53 O ATOM 0 H SER A 27 -5.750 0.390 6.723 1.00 0.74 H new ATOM 0 HA SER A 27 -6.430 -1.663 8.725 1.00 0.83 H new ATOM 0 HB2 SER A 27 -5.844 -2.153 5.796 1.00 1.09 H new ATOM 0 HB3 SER A 27 -6.934 -3.023 6.857 1.00 1.09 H new ATOM 0 HG SER A 27 -7.303 -0.423 5.701 1.00 1.53 H new ATOM 400 N LYS A 28 -3.502 -0.956 7.997 1.00 0.58 N ATOM 401 CA LYS A 28 -2.079 -1.293 8.146 1.00 0.67 C ATOM 402 C LYS A 28 -1.608 -2.201 7.011 1.00 0.71 C ATOM 403 O LYS A 28 -0.569 -2.852 7.107 1.00 1.02 O ATOM 404 CB LYS A 28 -1.807 -1.987 9.493 1.00 0.87 C ATOM 405 CG LYS A 28 -1.907 -1.086 10.720 1.00 0.96 C ATOM 406 CD LYS A 28 -3.334 -0.656 11.013 1.00 1.52 C ATOM 407 CE LYS A 28 -3.449 -0.040 12.398 1.00 2.26 C ATOM 408 NZ LYS A 28 -3.206 -1.044 13.469 1.00 2.89 N ATOM 0 H LYS A 28 -3.687 0.045 7.940 1.00 0.58 H new ATOM 0 HA LYS A 28 -1.524 -0.356 8.111 1.00 0.67 H new ATOM 0 HB2 LYS A 28 -2.512 -2.810 9.608 1.00 0.87 H new ATOM 0 HB3 LYS A 28 -0.809 -2.424 9.463 1.00 0.87 H new ATOM 0 HG2 LYS A 28 -1.505 -1.611 11.586 1.00 0.96 H new ATOM 0 HG3 LYS A 28 -1.289 -0.201 10.568 1.00 0.96 H new ATOM 0 HD2 LYS A 28 -3.661 0.065 10.263 1.00 1.52 H new ATOM 0 HD3 LYS A 28 -3.999 -1.517 10.939 1.00 1.52 H new ATOM 0 HE2 LYS A 28 -2.732 0.775 12.494 1.00 2.26 H new ATOM 0 HE3 LYS A 28 -4.442 0.392 12.523 1.00 2.26 H new ATOM 0 HZ1 LYS A 28 -4.037 -1.094 14.093 1.00 2.89 H new ATOM 0 HZ2 LYS A 28 -3.039 -1.976 13.039 1.00 2.89 H new ATOM 0 HZ3 LYS A 28 -2.372 -0.764 14.024 1.00 2.89 H new ATOM 422 N THR A 29 -2.364 -2.227 5.928 1.00 0.62 N ATOM 423 CA THR A 29 -2.111 -3.168 4.860 1.00 0.75 C ATOM 424 C THR A 29 -1.328 -2.522 3.723 1.00 0.68 C ATOM 425 O THR A 29 -1.721 -1.483 3.189 1.00 0.83 O ATOM 426 CB THR A 29 -3.439 -3.753 4.332 1.00 0.92 C ATOM 427 OG1 THR A 29 -4.157 -4.369 5.411 1.00 1.41 O ATOM 428 CG2 THR A 29 -3.194 -4.777 3.234 1.00 1.77 C ATOM 0 H THR A 29 -3.157 -1.606 5.768 1.00 0.62 H new ATOM 0 HA THR A 29 -1.505 -3.978 5.266 1.00 0.75 H new ATOM 0 HB THR A 29 -4.027 -2.937 3.912 1.00 0.92 H new ATOM 0 HG1 THR A 29 -4.219 -3.743 6.162 1.00 1.41 H new ATOM 0 HG21 THR A 29 -4.148 -5.170 2.884 1.00 1.77 H new ATOM 0 HG22 THR A 29 -2.670 -4.302 2.404 1.00 1.77 H new ATOM 0 HG23 THR A 29 -2.588 -5.593 3.626 1.00 1.77 H new ATOM 436 N THR A 30 -0.202 -3.130 3.386 1.00 0.63 N ATOM 437 CA THR A 30 0.610 -2.670 2.280 1.00 0.64 C ATOM 438 C THR A 30 0.422 -3.594 1.081 1.00 0.68 C ATOM 439 O THR A 30 0.675 -4.798 1.172 1.00 0.96 O ATOM 440 CB THR A 30 2.099 -2.634 2.666 1.00 0.89 C ATOM 441 OG1 THR A 30 2.247 -2.146 4.006 1.00 1.55 O ATOM 442 CG2 THR A 30 2.878 -1.751 1.710 1.00 1.38 C ATOM 0 H THR A 30 0.169 -3.948 3.869 1.00 0.63 H new ATOM 0 HA THR A 30 0.292 -1.660 2.023 1.00 0.64 H new ATOM 0 HB THR A 30 2.495 -3.648 2.606 1.00 0.89 H new ATOM 0 HG1 THR A 30 3.197 -2.128 4.244 1.00 1.55 H new ATOM 0 HG21 THR A 30 3.929 -1.739 2.000 1.00 1.38 H new ATOM 0 HG22 THR A 30 2.786 -2.142 0.697 1.00 1.38 H new ATOM 0 HG23 THR A 30 2.480 -0.737 1.745 1.00 1.38 H new ATOM 450 N THR A 31 -0.033 -3.041 -0.036 1.00 0.56 N ATOM 451 CA THR A 31 -0.269 -3.837 -1.226 1.00 0.70 C ATOM 452 C THR A 31 0.029 -3.016 -2.474 1.00 0.52 C ATOM 453 O THR A 31 0.114 -1.786 -2.415 1.00 0.73 O ATOM 454 CB THR A 31 -1.727 -4.366 -1.267 1.00 1.13 C ATOM 455 OG1 THR A 31 -1.909 -5.252 -2.380 1.00 1.79 O ATOM 456 CG2 THR A 31 -2.723 -3.214 -1.358 1.00 1.44 C ATOM 0 H THR A 31 -0.244 -2.048 -0.140 1.00 0.56 H new ATOM 0 HA THR A 31 0.400 -4.697 -1.197 1.00 0.70 H new ATOM 0 HB THR A 31 -1.910 -4.913 -0.342 1.00 1.13 H new ATOM 0 HG1 THR A 31 -2.833 -5.578 -2.391 1.00 1.79 H new ATOM 0 HG21 THR A 31 -3.738 -3.612 -1.385 1.00 1.44 H new ATOM 0 HG22 THR A 31 -2.610 -2.566 -0.489 1.00 1.44 H new ATOM 0 HG23 THR A 31 -2.534 -2.640 -2.265 1.00 1.44 H new ATOM 464 N TRP A 32 0.203 -3.685 -3.601 1.00 0.51 N ATOM 465 CA TRP A 32 0.482 -2.979 -4.830 1.00 0.51 C ATOM 466 C TRP A 32 -0.817 -2.786 -5.600 1.00 1.01 C ATOM 467 O TRP A 32 -1.297 -3.704 -6.267 1.00 1.61 O ATOM 468 CB TRP A 32 1.502 -3.734 -5.689 1.00 0.75 C ATOM 469 CG TRP A 32 2.323 -2.827 -6.563 1.00 1.63 C ATOM 470 CD1 TRP A 32 3.661 -2.586 -6.451 1.00 2.54 C ATOM 471 CD2 TRP A 32 1.863 -2.020 -7.662 1.00 2.20 C ATOM 472 NE1 TRP A 32 4.063 -1.694 -7.412 1.00 3.61 N ATOM 473 CE2 TRP A 32 2.981 -1.332 -8.167 1.00 3.42 C ATOM 474 CE3 TRP A 32 0.620 -1.820 -8.272 1.00 1.94 C ATOM 475 CZ2 TRP A 32 2.894 -0.458 -9.245 1.00 4.29 C ATOM 476 CZ3 TRP A 32 0.533 -0.949 -9.340 1.00 2.79 C ATOM 477 CH2 TRP A 32 1.664 -0.279 -9.818 1.00 3.93 C ATOM 0 H TRP A 32 0.156 -4.700 -3.686 1.00 0.51 H new ATOM 0 HA TRP A 32 0.914 -2.009 -4.585 1.00 0.51 H new ATOM 0 HB2 TRP A 32 2.167 -4.301 -5.038 1.00 0.75 H new ATOM 0 HB3 TRP A 32 0.977 -4.455 -6.315 1.00 0.75 H new ATOM 0 HD1 TRP A 32 4.310 -3.033 -5.712 1.00 2.54 H new ATOM 0 HE1 TRP A 32 5.016 -1.355 -7.543 1.00 3.61 H new ATOM 0 HE3 TRP A 32 -0.257 -2.338 -7.914 1.00 1.94 H new ATOM 0 HZ2 TRP A 32 3.765 0.061 -9.617 1.00 4.29 H new ATOM 0 HZ3 TRP A 32 -0.423 -0.782 -9.814 1.00 2.79 H new ATOM 0 HH2 TRP A 32 1.565 0.394 -10.657 1.00 3.93 H new ATOM 488 N SER A 33 -1.394 -1.603 -5.481 1.00 1.63 N ATOM 489 CA SER A 33 -2.623 -1.287 -6.178 1.00 2.24 C ATOM 490 C SER A 33 -2.501 0.064 -6.867 1.00 1.53 C ATOM 491 O SER A 33 -1.973 1.015 -6.289 1.00 1.63 O ATOM 492 CB SER A 33 -3.802 -1.287 -5.200 1.00 3.57 C ATOM 493 OG SER A 33 -5.031 -1.117 -5.883 1.00 4.34 O ATOM 0 H SER A 33 -1.028 -0.845 -4.906 1.00 1.63 H new ATOM 0 HA SER A 33 -2.804 -2.049 -6.936 1.00 2.24 H new ATOM 0 HB2 SER A 33 -3.818 -2.225 -4.645 1.00 3.57 H new ATOM 0 HB3 SER A 33 -3.674 -0.487 -4.471 1.00 3.57 H new ATOM 0 HG SER A 33 -5.768 -1.122 -5.237 1.00 4.34 H new ATOM 499 N LYS A 34 -2.951 0.142 -8.109 1.00 1.77 N ATOM 500 CA LYS A 34 -2.974 1.408 -8.825 1.00 1.47 C ATOM 501 C LYS A 34 -4.385 1.988 -8.774 1.00 1.59 C ATOM 502 O LYS A 34 -5.277 1.509 -9.475 1.00 2.57 O ATOM 503 CB LYS A 34 -2.523 1.220 -10.278 1.00 2.63 C ATOM 504 CG LYS A 34 -2.348 2.528 -11.049 1.00 3.48 C ATOM 505 CD LYS A 34 -0.946 3.120 -10.886 1.00 3.93 C ATOM 506 CE LYS A 34 -0.685 3.653 -9.484 1.00 4.11 C ATOM 507 NZ LYS A 34 0.707 4.168 -9.344 1.00 5.34 N ATOM 0 H LYS A 34 -3.304 -0.653 -8.641 1.00 1.77 H new ATOM 0 HA LYS A 34 -2.280 2.100 -8.348 1.00 1.47 H new ATOM 0 HB2 LYS A 34 -1.579 0.676 -10.287 1.00 2.63 H new ATOM 0 HB3 LYS A 34 -3.253 0.599 -10.797 1.00 2.63 H new ATOM 0 HG2 LYS A 34 -2.544 2.352 -12.107 1.00 3.48 H new ATOM 0 HG3 LYS A 34 -3.087 3.251 -10.704 1.00 3.48 H new ATOM 0 HD2 LYS A 34 -0.205 2.356 -11.122 1.00 3.93 H new ATOM 0 HD3 LYS A 34 -0.812 3.927 -11.606 1.00 3.93 H new ATOM 0 HE2 LYS A 34 -1.393 4.451 -9.260 1.00 4.11 H new ATOM 0 HE3 LYS A 34 -0.856 2.861 -8.755 1.00 4.11 H new ATOM 0 HZ1 LYS A 34 0.845 4.539 -8.382 1.00 5.34 H new ATOM 0 HZ2 LYS A 34 1.382 3.396 -9.518 1.00 5.34 H new ATOM 0 HZ3 LYS A 34 0.867 4.929 -10.034 1.00 5.34 H new ATOM 521 N PRO A 35 -4.600 3.012 -7.930 1.00 1.21 N ATOM 522 CA PRO A 35 -5.928 3.601 -7.707 1.00 1.89 C ATOM 523 C PRO A 35 -6.526 4.210 -8.973 1.00 2.45 C ATOM 524 O PRO A 35 -5.898 5.038 -9.635 1.00 2.49 O ATOM 525 CB PRO A 35 -5.664 4.696 -6.654 1.00 1.88 C ATOM 526 CG PRO A 35 -4.357 4.333 -6.035 1.00 1.58 C ATOM 527 CD PRO A 35 -3.565 3.677 -7.127 1.00 1.33 C ATOM 0 HA PRO A 35 -6.652 2.850 -7.391 1.00 1.89 H new ATOM 0 HB2 PRO A 35 -5.622 5.683 -7.114 1.00 1.88 H new ATOM 0 HB3 PRO A 35 -6.459 4.726 -5.908 1.00 1.88 H new ATOM 0 HG2 PRO A 35 -3.844 5.216 -5.655 1.00 1.58 H new ATOM 0 HG3 PRO A 35 -4.497 3.657 -5.191 1.00 1.58 H new ATOM 0 HD2 PRO A 35 -3.005 4.406 -7.713 1.00 1.33 H new ATOM 0 HD3 PRO A 35 -2.842 2.964 -6.730 1.00 1.33 H new