USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=11 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 31 THR OG1 : rot -102:sc= 0.191 USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 0.181 USER MOD Set 2.1: A 22 TYR OH : rot -139:sc= 2.33 USER MOD Set 2.2: A 34 LYS NZ :NH3+ -108:sc= 0.906 (180deg=-1.09) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -1.57! C(o=-1.6!,f=-1.9!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -1.57! USER MOD Single : A 25 HIS : no HE2:sc= -1.51 K(o=-1.5,f=-5.2!) USER MOD Single : A 26 ASN : amide:sc= 1.05 K(o=1.1,f=-0.66) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= -0.0908 (180deg=-0.491) USER MOD Single : A 29 THR OG1 : rot 61:sc= 0.777 USER MOD Single : A 30 THR OG1 : rot 155:sc= 0.566 USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 5 -3.929 12.109 -6.534 1.00 1.67 N ATOM 44 CA GLY A 5 -3.700 12.114 -5.101 1.00 1.04 C ATOM 45 C GLY A 5 -4.130 10.819 -4.442 1.00 0.89 C ATOM 46 O GLY A 5 -5.274 10.391 -4.592 1.00 1.09 O ATOM 0 HA2 GLY A 5 -2.641 12.284 -4.906 1.00 1.04 H new ATOM 0 HA3 GLY A 5 -4.244 12.945 -4.652 1.00 1.04 H new ATOM 50 N LEU A 6 -3.208 10.191 -3.722 1.00 0.74 N ATOM 51 CA LEU A 6 -3.513 8.981 -2.973 1.00 0.69 C ATOM 52 C LEU A 6 -4.466 9.290 -1.819 1.00 0.65 C ATOM 53 O LEU A 6 -4.513 10.427 -1.341 1.00 0.72 O ATOM 54 CB LEU A 6 -2.216 8.314 -2.468 1.00 0.78 C ATOM 55 CG LEU A 6 -1.155 9.239 -1.839 1.00 0.76 C ATOM 56 CD1 LEU A 6 -1.588 9.749 -0.475 1.00 1.41 C ATOM 57 CD2 LEU A 6 0.166 8.503 -1.717 1.00 1.40 C ATOM 0 H LEU A 6 -2.240 10.502 -3.642 1.00 0.74 H new ATOM 0 HA LEU A 6 -4.012 8.276 -3.638 1.00 0.69 H new ATOM 0 HB2 LEU A 6 -2.488 7.559 -1.730 1.00 0.78 H new ATOM 0 HB3 LEU A 6 -1.756 7.790 -3.306 1.00 0.78 H new ATOM 0 HG LEU A 6 -1.037 10.101 -2.495 1.00 0.76 H new ATOM 0 HD11 LEU A 6 -0.813 10.397 -0.066 1.00 1.41 H new ATOM 0 HD12 LEU A 6 -2.516 10.312 -0.575 1.00 1.41 H new ATOM 0 HD13 LEU A 6 -1.746 8.905 0.196 1.00 1.41 H new ATOM 0 HD21 LEU A 6 0.910 9.163 -1.272 1.00 1.40 H new ATOM 0 HD22 LEU A 6 0.036 7.624 -1.085 1.00 1.40 H new ATOM 0 HD23 LEU A 6 0.502 8.192 -2.706 1.00 1.40 H new ATOM 69 N PRO A 7 -5.261 8.300 -1.378 1.00 0.62 N ATOM 70 CA PRO A 7 -6.194 8.481 -0.264 1.00 0.67 C ATOM 71 C PRO A 7 -5.475 8.841 1.031 1.00 0.61 C ATOM 72 O PRO A 7 -4.330 8.439 1.249 1.00 0.53 O ATOM 73 CB PRO A 7 -6.885 7.116 -0.133 1.00 0.69 C ATOM 74 CG PRO A 7 -6.648 6.438 -1.437 1.00 0.70 C ATOM 75 CD PRO A 7 -5.319 6.935 -1.922 1.00 0.60 C ATOM 0 HA PRO A 7 -6.889 9.300 -0.448 1.00 0.67 H new ATOM 0 HB2 PRO A 7 -6.468 6.540 0.693 1.00 0.69 H new ATOM 0 HB3 PRO A 7 -7.951 7.230 0.065 1.00 0.69 H new ATOM 0 HG2 PRO A 7 -6.640 5.355 -1.318 1.00 0.70 H new ATOM 0 HG3 PRO A 7 -7.438 6.675 -2.150 1.00 0.70 H new ATOM 0 HD2 PRO A 7 -4.499 6.318 -1.555 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -5.259 6.931 -3.010 1.00 0.60 H new ATOM 83 N PRO A 8 -6.131 9.630 1.890 1.00 0.71 N ATOM 84 CA PRO A 8 -5.577 10.029 3.187 1.00 0.70 C ATOM 85 C PRO A 8 -5.158 8.822 4.017 1.00 0.60 C ATOM 86 O PRO A 8 -5.985 7.970 4.355 1.00 0.69 O ATOM 87 CB PRO A 8 -6.734 10.773 3.859 1.00 0.87 C ATOM 88 CG PRO A 8 -7.595 11.234 2.736 1.00 1.09 C ATOM 89 CD PRO A 8 -7.472 10.191 1.667 1.00 0.89 C ATOM 0 HA PRO A 8 -4.677 10.635 3.083 1.00 0.70 H new ATOM 0 HB2 PRO A 8 -7.284 10.119 4.536 1.00 0.87 H new ATOM 0 HB3 PRO A 8 -6.373 11.614 4.451 1.00 0.87 H new ATOM 0 HG2 PRO A 8 -8.631 11.343 3.058 1.00 1.09 H new ATOM 0 HG3 PRO A 8 -7.271 12.208 2.370 1.00 1.09 H new ATOM 0 HD2 PRO A 8 -8.246 9.429 1.758 1.00 0.89 H new ATOM 0 HD3 PRO A 8 -7.566 10.624 0.671 1.00 0.89 H new ATOM 97 N GLY A 9 -3.871 8.749 4.328 1.00 0.49 N ATOM 98 CA GLY A 9 -3.354 7.629 5.083 1.00 0.50 C ATOM 99 C GLY A 9 -2.616 6.623 4.220 1.00 0.37 C ATOM 100 O GLY A 9 -2.225 5.567 4.703 1.00 0.37 O ATOM 0 H GLY A 9 -3.175 9.449 4.069 1.00 0.49 H new ATOM 0 HA2 GLY A 9 -2.681 7.999 5.856 1.00 0.50 H new ATOM 0 HA3 GLY A 9 -4.179 7.128 5.591 1.00 0.50 H new ATOM 104 N TRP A 10 -2.421 6.941 2.948 1.00 0.39 N ATOM 105 CA TRP A 10 -1.696 6.050 2.048 1.00 0.32 C ATOM 106 C TRP A 10 -0.281 6.549 1.796 1.00 0.31 C ATOM 107 O TRP A 10 -0.046 7.747 1.639 1.00 0.47 O ATOM 108 CB TRP A 10 -2.434 5.898 0.715 1.00 0.35 C ATOM 109 CG TRP A 10 -3.619 4.987 0.790 1.00 0.38 C ATOM 110 CD1 TRP A 10 -4.585 4.967 1.755 1.00 0.43 C ATOM 111 CD2 TRP A 10 -3.967 3.961 -0.145 1.00 0.41 C ATOM 112 NE1 TRP A 10 -5.500 3.981 1.485 1.00 0.48 N ATOM 113 CE2 TRP A 10 -5.146 3.353 0.321 1.00 0.46 C ATOM 114 CE3 TRP A 10 -3.393 3.497 -1.330 1.00 0.44 C ATOM 115 CZ2 TRP A 10 -5.761 2.303 -0.357 1.00 0.53 C ATOM 116 CZ3 TRP A 10 -4.004 2.454 -2.003 1.00 0.51 C ATOM 117 CH2 TRP A 10 -5.177 1.868 -1.517 1.00 0.54 C ATOM 0 H TRP A 10 -2.752 7.804 2.516 1.00 0.39 H new ATOM 0 HA TRP A 10 -1.639 5.076 2.535 1.00 0.32 H new ATOM 0 HB2 TRP A 10 -2.762 6.881 0.376 1.00 0.35 H new ATOM 0 HB3 TRP A 10 -1.740 5.518 -0.034 1.00 0.35 H new ATOM 0 HD1 TRP A 10 -4.623 5.630 2.606 1.00 0.43 H new ATOM 0 HE1 TRP A 10 -6.312 3.753 2.058 1.00 0.48 H new ATOM 0 HE3 TRP A 10 -2.488 3.944 -1.714 1.00 0.44 H new ATOM 0 HZ2 TRP A 10 -6.666 1.848 0.019 1.00 0.53 H new ATOM 0 HZ3 TRP A 10 -3.567 2.086 -2.920 1.00 0.51 H new ATOM 0 HH2 TRP A 10 -5.631 1.057 -2.067 1.00 0.54 H new ATOM 128 N GLU A 11 0.662 5.615 1.782 1.00 0.36 N ATOM 129 CA GLU A 11 2.046 5.917 1.430 1.00 0.45 C ATOM 130 C GLU A 11 2.450 5.121 0.195 1.00 0.41 C ATOM 131 O GLU A 11 2.080 3.955 0.057 1.00 0.44 O ATOM 132 CB GLU A 11 2.995 5.559 2.576 1.00 0.64 C ATOM 133 CG GLU A 11 2.762 6.329 3.859 1.00 1.02 C ATOM 134 CD GLU A 11 3.085 7.801 3.748 1.00 1.43 C ATOM 135 OE1 GLU A 11 3.984 8.168 2.962 1.00 2.03 O ATOM 136 OE2 GLU A 11 2.459 8.597 4.477 1.00 1.89 O ATOM 0 H GLU A 11 0.493 4.636 2.012 1.00 0.36 H new ATOM 0 HA GLU A 11 2.116 6.986 1.231 1.00 0.45 H new ATOM 0 HB2 GLU A 11 2.902 4.494 2.786 1.00 0.64 H new ATOM 0 HB3 GLU A 11 4.020 5.731 2.247 1.00 0.64 H new ATOM 0 HG2 GLU A 11 1.720 6.216 4.157 1.00 1.02 H new ATOM 0 HG3 GLU A 11 3.369 5.891 4.651 1.00 1.02 H new ATOM 143 N GLU A 12 3.215 5.746 -0.685 1.00 0.51 N ATOM 144 CA GLU A 12 3.708 5.080 -1.881 1.00 0.58 C ATOM 145 C GLU A 12 5.220 4.890 -1.778 1.00 0.61 C ATOM 146 O GLU A 12 5.985 5.849 -1.922 1.00 0.86 O ATOM 147 CB GLU A 12 3.362 5.903 -3.129 1.00 0.88 C ATOM 148 CG GLU A 12 3.837 5.270 -4.428 1.00 1.63 C ATOM 149 CD GLU A 12 3.695 6.197 -5.619 1.00 1.89 C ATOM 150 OE1 GLU A 12 4.499 7.142 -5.750 1.00 1.68 O ATOM 151 OE2 GLU A 12 2.768 5.983 -6.430 1.00 2.58 O ATOM 0 H GLU A 12 3.510 6.718 -0.593 1.00 0.51 H new ATOM 0 HA GLU A 12 3.230 4.104 -1.966 1.00 0.58 H new ATOM 0 HB2 GLU A 12 2.282 6.040 -3.175 1.00 0.88 H new ATOM 0 HB3 GLU A 12 3.805 6.894 -3.034 1.00 0.88 H new ATOM 0 HG2 GLU A 12 4.882 4.977 -4.324 1.00 1.63 H new ATOM 0 HG3 GLU A 12 3.268 4.359 -4.612 1.00 1.63 H new ATOM 158 N LYS A 13 5.648 3.661 -1.530 1.00 0.49 N ATOM 159 CA LYS A 13 7.068 3.369 -1.410 1.00 0.65 C ATOM 160 C LYS A 13 7.363 1.971 -1.930 1.00 0.45 C ATOM 161 O LYS A 13 6.454 1.162 -2.098 1.00 0.48 O ATOM 162 CB LYS A 13 7.546 3.514 0.041 1.00 0.93 C ATOM 163 CG LYS A 13 7.046 2.429 0.984 1.00 0.89 C ATOM 164 CD LYS A 13 7.659 2.577 2.366 1.00 0.92 C ATOM 165 CE LYS A 13 7.376 1.368 3.236 1.00 1.52 C ATOM 166 NZ LYS A 13 8.090 1.451 4.534 1.00 1.84 N ATOM 0 H LYS A 13 5.036 2.854 -1.409 1.00 0.49 H new ATOM 0 HA LYS A 13 7.614 4.093 -2.015 1.00 0.65 H new ATOM 0 HB2 LYS A 13 8.636 3.513 0.052 1.00 0.93 H new ATOM 0 HB3 LYS A 13 7.224 4.484 0.421 1.00 0.93 H new ATOM 0 HG2 LYS A 13 5.960 2.480 1.058 1.00 0.89 H new ATOM 0 HG3 LYS A 13 7.292 1.448 0.577 1.00 0.89 H new ATOM 0 HD2 LYS A 13 8.736 2.715 2.274 1.00 0.92 H new ATOM 0 HD3 LYS A 13 7.263 3.472 2.846 1.00 0.92 H new ATOM 0 HE2 LYS A 13 6.303 1.290 3.414 1.00 1.52 H new ATOM 0 HE3 LYS A 13 7.678 0.462 2.711 1.00 1.52 H new ATOM 0 HZ1 LYS A 13 7.874 0.608 5.104 1.00 1.84 H new ATOM 0 HZ2 LYS A 13 9.115 1.500 4.364 1.00 1.84 H new ATOM 0 HZ3 LYS A 13 7.782 2.303 5.046 1.00 1.84 H new ATOM 180 N GLN A 14 8.631 1.694 -2.172 1.00 0.68 N ATOM 181 CA GLN A 14 9.046 0.429 -2.759 1.00 0.58 C ATOM 182 C GLN A 14 9.291 -0.625 -1.678 1.00 0.59 C ATOM 183 O GLN A 14 9.431 -0.291 -0.497 1.00 0.72 O ATOM 184 CB GLN A 14 10.312 0.630 -3.601 1.00 0.64 C ATOM 185 CG GLN A 14 11.597 0.843 -2.794 1.00 0.82 C ATOM 186 CD GLN A 14 11.581 2.085 -1.916 1.00 1.24 C ATOM 187 OE1 GLN A 14 11.960 3.170 -2.350 1.00 2.06 O ATOM 188 NE2 GLN A 14 11.135 1.933 -0.677 1.00 1.35 N ATOM 0 H GLN A 14 9.399 2.334 -1.970 1.00 0.68 H new ATOM 0 HA GLN A 14 8.242 0.072 -3.403 1.00 0.58 H new ATOM 0 HB2 GLN A 14 10.445 -0.240 -4.245 1.00 0.64 H new ATOM 0 HB3 GLN A 14 10.164 1.490 -4.254 1.00 0.64 H new ATOM 0 HG2 GLN A 14 11.767 -0.031 -2.165 1.00 0.82 H new ATOM 0 HG3 GLN A 14 12.439 0.909 -3.483 1.00 0.82 H new ATOM 0 HE21 GLN A 14 10.829 1.015 -0.354 1.00 1.35 H new ATOM 0 HE22 GLN A 14 11.098 2.734 -0.047 1.00 1.35 H new ATOM 197 N ASP A 15 9.351 -1.893 -2.078 1.00 0.56 N ATOM 198 CA ASP A 15 9.624 -2.970 -1.137 1.00 0.66 C ATOM 199 C ASP A 15 11.131 -3.192 -1.056 1.00 0.63 C ATOM 200 O ASP A 15 11.914 -2.310 -1.420 1.00 0.58 O ATOM 201 CB ASP A 15 8.911 -4.265 -1.557 1.00 0.80 C ATOM 202 CG ASP A 15 9.576 -4.962 -2.719 1.00 1.66 C ATOM 203 OD1 ASP A 15 9.711 -4.336 -3.786 1.00 2.04 O ATOM 204 OD2 ASP A 15 9.934 -6.143 -2.582 1.00 2.19 O ATOM 0 H ASP A 15 9.215 -2.196 -3.042 1.00 0.56 H new ATOM 0 HA ASP A 15 9.243 -2.688 -0.155 1.00 0.66 H new ATOM 0 HB2 ASP A 15 8.876 -4.945 -0.706 1.00 0.80 H new ATOM 0 HB3 ASP A 15 7.879 -4.034 -1.823 1.00 0.80 H new ATOM 209 N ASP A 16 11.536 -4.362 -0.579 1.00 0.77 N ATOM 210 CA ASP A 16 12.949 -4.721 -0.506 1.00 0.79 C ATOM 211 C ASP A 16 13.549 -4.837 -1.911 1.00 0.73 C ATOM 212 O ASP A 16 14.758 -4.715 -2.097 1.00 0.76 O ATOM 213 CB ASP A 16 13.119 -6.039 0.263 1.00 0.98 C ATOM 214 CG ASP A 16 14.573 -6.444 0.425 1.00 1.49 C ATOM 215 OD1 ASP A 16 15.368 -5.639 0.956 1.00 1.63 O ATOM 216 OD2 ASP A 16 14.933 -7.558 -0.011 1.00 2.30 O ATOM 0 H ASP A 16 10.903 -5.083 -0.235 1.00 0.77 H new ATOM 0 HA ASP A 16 13.482 -3.934 0.027 1.00 0.79 H new ATOM 0 HB2 ASP A 16 12.662 -5.941 1.248 1.00 0.98 H new ATOM 0 HB3 ASP A 16 12.582 -6.831 -0.260 1.00 0.98 H new ATOM 221 N ARG A 17 12.687 -5.056 -2.897 1.00 0.78 N ATOM 222 CA ARG A 17 13.114 -5.203 -4.283 1.00 0.81 C ATOM 223 C ARG A 17 13.058 -3.880 -5.031 1.00 0.72 C ATOM 224 O ARG A 17 14.051 -3.434 -5.610 1.00 0.95 O ATOM 225 CB ARG A 17 12.198 -6.190 -5.000 1.00 0.98 C ATOM 226 CG ARG A 17 12.140 -7.550 -4.349 1.00 1.17 C ATOM 227 CD ARG A 17 11.062 -8.409 -4.977 1.00 1.56 C ATOM 228 NE ARG A 17 10.809 -9.601 -4.180 1.00 2.25 N ATOM 229 CZ ARG A 17 10.785 -10.836 -4.671 1.00 3.15 C ATOM 230 NH1 ARG A 17 11.009 -11.049 -5.967 1.00 3.66 N ATOM 231 NH2 ARG A 17 10.548 -11.860 -3.862 1.00 3.93 N ATOM 0 H ARG A 17 11.679 -5.136 -2.760 1.00 0.78 H new ATOM 0 HA ARG A 17 14.143 -5.561 -4.271 1.00 0.81 H new ATOM 0 HB2 ARG A 17 11.191 -5.774 -5.041 1.00 0.98 H new ATOM 0 HB3 ARG A 17 12.537 -6.304 -6.029 1.00 0.98 H new ATOM 0 HG2 ARG A 17 13.106 -8.045 -4.446 1.00 1.17 H new ATOM 0 HG3 ARG A 17 11.945 -7.438 -3.282 1.00 1.17 H new ATOM 0 HD2 ARG A 17 10.143 -7.831 -5.074 1.00 1.56 H new ATOM 0 HD3 ARG A 17 11.364 -8.698 -5.984 1.00 1.56 H new ATOM 0 HE ARG A 17 10.639 -9.481 -3.181 1.00 2.25 H new ATOM 0 HH11 ARG A 17 11.200 -10.262 -6.588 1.00 3.66 H new ATOM 0 HH12 ARG A 17 10.989 -11.999 -6.339 1.00 3.66 H new ATOM 0 HH21 ARG A 17 10.385 -11.698 -2.868 1.00 3.93 H new ATOM 0 HH22 ARG A 17 10.528 -12.810 -4.234 1.00 3.93 H new ATOM 245 N GLY A 18 11.889 -3.257 -5.013 1.00 0.61 N ATOM 246 CA GLY A 18 11.687 -2.049 -5.783 1.00 0.64 C ATOM 247 C GLY A 18 10.270 -1.931 -6.313 1.00 0.56 C ATOM 248 O GLY A 18 9.982 -1.063 -7.139 1.00 0.71 O ATOM 0 H GLY A 18 11.077 -3.567 -4.479 1.00 0.61 H new ATOM 0 HA2 GLY A 18 11.913 -1.183 -5.161 1.00 0.64 H new ATOM 0 HA3 GLY A 18 12.387 -2.033 -6.618 1.00 0.64 H new ATOM 252 N ARG A 19 9.387 -2.807 -5.847 1.00 0.48 N ATOM 253 CA ARG A 19 7.976 -2.724 -6.186 1.00 0.54 C ATOM 254 C ARG A 19 7.346 -1.540 -5.467 1.00 0.42 C ATOM 255 O ARG A 19 7.183 -1.570 -4.249 1.00 0.41 O ATOM 256 CB ARG A 19 7.232 -4.006 -5.786 1.00 0.66 C ATOM 257 CG ARG A 19 7.538 -5.209 -6.660 1.00 1.13 C ATOM 258 CD ARG A 19 6.873 -6.472 -6.114 1.00 1.58 C ATOM 259 NE ARG A 19 5.419 -6.316 -5.946 1.00 2.04 N ATOM 260 CZ ARG A 19 4.609 -7.261 -5.443 1.00 2.91 C ATOM 261 NH1 ARG A 19 5.075 -8.476 -5.176 1.00 3.52 N ATOM 262 NH2 ARG A 19 3.317 -7.000 -5.256 1.00 3.49 N ATOM 0 H ARG A 19 9.627 -3.584 -5.232 1.00 0.48 H new ATOM 0 HA ARG A 19 7.895 -2.597 -7.266 1.00 0.54 H new ATOM 0 HB2 ARG A 19 7.483 -4.250 -4.754 1.00 0.66 H new ATOM 0 HB3 ARG A 19 6.160 -3.814 -5.817 1.00 0.66 H new ATOM 0 HG2 ARG A 19 7.190 -5.022 -7.676 1.00 1.13 H new ATOM 0 HG3 ARG A 19 8.616 -5.357 -6.715 1.00 1.13 H new ATOM 0 HD2 ARG A 19 7.070 -7.304 -6.790 1.00 1.58 H new ATOM 0 HD3 ARG A 19 7.321 -6.729 -5.154 1.00 1.58 H new ATOM 0 HE ARG A 19 4.999 -5.431 -6.231 1.00 2.04 H new ATOM 0 HH11 ARG A 19 6.055 -8.697 -5.353 1.00 3.52 H new ATOM 0 HH12 ARG A 19 4.453 -9.188 -4.794 1.00 3.52 H new ATOM 0 HH21 ARG A 19 2.942 -6.082 -5.495 1.00 3.49 H new ATOM 0 HH22 ARG A 19 2.702 -7.718 -4.874 1.00 3.49 H new ATOM 276 N SER A 20 7.011 -0.499 -6.210 1.00 0.41 N ATOM 277 CA SER A 20 6.332 0.651 -5.631 1.00 0.40 C ATOM 278 C SER A 20 4.909 0.263 -5.258 1.00 0.44 C ATOM 279 O SER A 20 4.069 0.050 -6.131 1.00 0.58 O ATOM 280 CB SER A 20 6.318 1.813 -6.624 1.00 0.56 C ATOM 281 OG SER A 20 7.633 2.132 -7.053 1.00 1.26 O ATOM 0 H SER A 20 7.196 -0.425 -7.210 1.00 0.41 H new ATOM 0 HA SER A 20 6.866 0.969 -4.735 1.00 0.40 H new ATOM 0 HB2 SER A 20 5.704 1.552 -7.486 1.00 0.56 H new ATOM 0 HB3 SER A 20 5.861 2.687 -6.160 1.00 0.56 H new ATOM 0 HG SER A 20 7.598 2.877 -7.689 1.00 1.26 H new ATOM 287 N TYR A 21 4.660 0.154 -3.965 1.00 0.41 N ATOM 288 CA TYR A 21 3.361 -0.263 -3.464 1.00 0.55 C ATOM 289 C TYR A 21 2.750 0.818 -2.583 1.00 0.48 C ATOM 290 O TYR A 21 3.346 1.878 -2.374 1.00 0.47 O ATOM 291 CB TYR A 21 3.486 -1.583 -2.687 1.00 0.67 C ATOM 292 CG TYR A 21 4.415 -1.530 -1.483 1.00 0.83 C ATOM 293 CD1 TYR A 21 4.081 -0.776 -0.366 1.00 0.97 C ATOM 294 CD2 TYR A 21 5.628 -2.216 -1.468 1.00 1.35 C ATOM 295 CE1 TYR A 21 4.925 -0.712 0.724 1.00 1.33 C ATOM 296 CE2 TYR A 21 6.471 -2.159 -0.377 1.00 1.71 C ATOM 297 CZ TYR A 21 6.110 -1.461 0.721 1.00 1.62 C ATOM 298 OH TYR A 21 6.959 -1.332 1.793 1.00 2.07 O ATOM 0 H TYR A 21 5.347 0.350 -3.237 1.00 0.41 H new ATOM 0 HA TYR A 21 2.700 -0.422 -4.316 1.00 0.55 H new ATOM 0 HB2 TYR A 21 2.494 -1.885 -2.350 1.00 0.67 H new ATOM 0 HB3 TYR A 21 3.841 -2.357 -3.368 1.00 0.67 H new ATOM 0 HD1 TYR A 21 3.148 -0.232 -0.350 1.00 0.97 H new ATOM 0 HD2 TYR A 21 5.914 -2.804 -2.328 1.00 1.35 H new ATOM 0 HE1 TYR A 21 4.675 -0.091 1.571 1.00 1.33 H new ATOM 0 HE2 TYR A 21 7.420 -2.673 -0.401 1.00 1.71 H new ATOM 0 HH TYR A 21 7.741 -1.908 1.662 1.00 2.07 H new ATOM 308 N TYR A 22 1.569 0.538 -2.056 1.00 0.50 N ATOM 309 CA TYR A 22 0.856 1.504 -1.246 1.00 0.47 C ATOM 310 C TYR A 22 0.486 0.898 0.095 1.00 0.45 C ATOM 311 O TYR A 22 -0.143 -0.160 0.159 1.00 0.53 O ATOM 312 CB TYR A 22 -0.401 1.982 -1.971 1.00 0.56 C ATOM 313 CG TYR A 22 -0.113 2.634 -3.303 1.00 0.66 C ATOM 314 CD1 TYR A 22 0.032 1.873 -4.454 1.00 0.89 C ATOM 315 CD2 TYR A 22 0.003 4.012 -3.411 1.00 0.76 C ATOM 316 CE1 TYR A 22 0.288 2.469 -5.674 1.00 1.04 C ATOM 317 CE2 TYR A 22 0.255 4.616 -4.627 1.00 0.92 C ATOM 318 CZ TYR A 22 0.434 3.829 -5.754 1.00 0.99 C ATOM 319 OH TYR A 22 0.640 4.438 -6.971 1.00 1.19 O ATOM 0 H TYR A 22 1.086 -0.352 -2.177 1.00 0.50 H new ATOM 0 HA TYR A 22 1.509 2.360 -1.075 1.00 0.47 H new ATOM 0 HB2 TYR A 22 -1.067 1.133 -2.127 1.00 0.56 H new ATOM 0 HB3 TYR A 22 -0.931 2.691 -1.335 1.00 0.56 H new ATOM 0 HD1 TYR A 22 -0.057 0.798 -4.395 1.00 0.89 H new ATOM 0 HD2 TYR A 22 -0.106 4.624 -2.528 1.00 0.76 H new ATOM 0 HE1 TYR A 22 0.373 1.863 -6.564 1.00 1.04 H new ATOM 0 HE2 TYR A 22 0.312 5.692 -4.699 1.00 0.92 H new ATOM 0 HH TYR A 22 1.311 5.146 -6.873 1.00 1.19 H new ATOM 329 N VAL A 23 0.893 1.552 1.166 1.00 0.45 N ATOM 330 CA VAL A 23 0.556 1.082 2.497 1.00 0.45 C ATOM 331 C VAL A 23 -0.441 2.026 3.153 1.00 0.33 C ATOM 332 O VAL A 23 -0.225 3.238 3.210 1.00 0.40 O ATOM 333 CB VAL A 23 1.799 0.895 3.406 1.00 0.54 C ATOM 334 CG1 VAL A 23 2.590 2.181 3.553 1.00 0.94 C ATOM 335 CG2 VAL A 23 1.375 0.356 4.764 1.00 0.95 C ATOM 0 H VAL A 23 1.453 2.404 1.142 1.00 0.45 H new ATOM 0 HA VAL A 23 0.104 0.097 2.378 1.00 0.45 H new ATOM 0 HB VAL A 23 2.459 0.170 2.929 1.00 0.54 H new ATOM 0 HG11 VAL A 23 3.452 2.006 4.197 1.00 0.94 H new ATOM 0 HG12 VAL A 23 2.931 2.512 2.572 1.00 0.94 H new ATOM 0 HG13 VAL A 23 1.956 2.949 3.995 1.00 0.94 H new ATOM 0 HG21 VAL A 23 2.254 0.228 5.395 1.00 0.95 H new ATOM 0 HG22 VAL A 23 0.689 1.059 5.236 1.00 0.95 H new ATOM 0 HG23 VAL A 23 0.878 -0.605 4.635 1.00 0.95 H new ATOM 345 N ASP A 24 -1.541 1.461 3.619 1.00 0.30 N ATOM 346 CA ASP A 24 -2.587 2.234 4.272 1.00 0.29 C ATOM 347 C ASP A 24 -2.340 2.268 5.775 1.00 0.34 C ATOM 348 O ASP A 24 -2.227 1.223 6.418 1.00 0.42 O ATOM 349 CB ASP A 24 -3.952 1.610 3.967 1.00 0.40 C ATOM 350 CG ASP A 24 -5.125 2.420 4.489 1.00 1.11 C ATOM 351 OD1 ASP A 24 -4.953 3.142 5.494 1.00 1.75 O ATOM 352 OD2 ASP A 24 -6.222 2.338 3.907 1.00 1.35 O ATOM 0 H ASP A 24 -1.735 0.462 3.557 1.00 0.30 H new ATOM 0 HA ASP A 24 -2.575 3.256 3.894 1.00 0.29 H new ATOM 0 HB2 ASP A 24 -4.055 1.493 2.888 1.00 0.40 H new ATOM 0 HB3 ASP A 24 -3.990 0.611 4.401 1.00 0.40 H new ATOM 357 N HIS A 25 -2.264 3.469 6.329 1.00 0.40 N ATOM 358 CA HIS A 25 -1.932 3.648 7.737 1.00 0.52 C ATOM 359 C HIS A 25 -3.067 3.203 8.650 1.00 0.67 C ATOM 360 O HIS A 25 -2.823 2.798 9.786 1.00 0.83 O ATOM 361 CB HIS A 25 -1.598 5.106 8.054 1.00 0.60 C ATOM 362 CG HIS A 25 -0.287 5.582 7.512 1.00 0.66 C ATOM 363 ND1 HIS A 25 0.932 5.115 7.954 1.00 0.79 N ATOM 364 CD2 HIS A 25 -0.007 6.524 6.580 1.00 0.86 C ATOM 365 CE1 HIS A 25 1.898 5.750 7.321 1.00 0.91 C ATOM 366 NE2 HIS A 25 1.354 6.608 6.484 1.00 0.98 N ATOM 0 H HIS A 25 -2.429 4.339 5.823 1.00 0.40 H new ATOM 0 HA HIS A 25 -1.058 3.024 7.921 1.00 0.52 H new ATOM 0 HB2 HIS A 25 -2.391 5.740 7.657 1.00 0.60 H new ATOM 0 HB3 HIS A 25 -1.597 5.237 9.136 1.00 0.60 H new ATOM 0 HD1 HIS A 25 1.066 4.391 8.660 1.00 0.79 H new ATOM 0 HD2 HIS A 25 -0.725 7.101 6.017 1.00 0.86 H new ATOM 0 HE1 HIS A 25 2.957 5.593 7.465 1.00 0.91 H new ATOM 375 N ASN A 26 -4.299 3.258 8.153 1.00 0.72 N ATOM 376 CA ASN A 26 -5.475 3.052 9.003 1.00 0.94 C ATOM 377 C ASN A 26 -5.504 1.638 9.569 1.00 1.11 C ATOM 378 O ASN A 26 -5.578 1.447 10.783 1.00 1.40 O ATOM 379 CB ASN A 26 -6.772 3.319 8.232 1.00 1.08 C ATOM 380 CG ASN A 26 -6.873 4.748 7.713 1.00 1.05 C ATOM 381 OD1 ASN A 26 -7.386 5.632 8.397 1.00 1.39 O ATOM 382 ND2 ASN A 26 -6.388 4.985 6.505 1.00 0.93 N ATOM 0 H ASN A 26 -4.512 3.442 7.173 1.00 0.72 H new ATOM 0 HA ASN A 26 -5.402 3.762 9.827 1.00 0.94 H new ATOM 0 HB2 ASN A 26 -6.838 2.628 7.392 1.00 1.08 H new ATOM 0 HB3 ASN A 26 -7.623 3.113 8.881 1.00 1.08 H new ATOM 0 HD21 ASN A 26 -6.433 5.926 6.113 1.00 0.93 H new ATOM 0 HD22 ASN A 26 -5.969 4.227 5.966 1.00 0.93 H new ATOM 389 N SER A 27 -5.422 0.655 8.692 1.00 1.02 N ATOM 390 CA SER A 27 -5.502 -0.725 9.094 1.00 1.25 C ATOM 391 C SER A 27 -4.128 -1.377 8.987 1.00 1.10 C ATOM 392 O SER A 27 -3.999 -2.600 9.048 1.00 1.39 O ATOM 393 CB SER A 27 -6.514 -1.434 8.208 1.00 1.43 C ATOM 394 OG SER A 27 -7.773 -0.780 8.263 1.00 2.01 O ATOM 0 H SER A 27 -5.299 0.795 7.689 1.00 1.02 H new ATOM 0 HA SER A 27 -5.826 -0.797 10.132 1.00 1.25 H new ATOM 0 HB2 SER A 27 -6.154 -1.454 7.180 1.00 1.43 H new ATOM 0 HB3 SER A 27 -6.622 -2.470 8.528 1.00 1.43 H new ATOM 0 HG SER A 27 -8.411 -1.249 7.686 1.00 2.01 H new ATOM 400 N LYS A 28 -3.107 -0.530 8.816 1.00 0.85 N ATOM 401 CA LYS A 28 -1.716 -0.966 8.728 1.00 1.07 C ATOM 402 C LYS A 28 -1.559 -2.132 7.758 1.00 1.05 C ATOM 403 O LYS A 28 -0.931 -3.142 8.067 1.00 1.55 O ATOM 404 CB LYS A 28 -1.185 -1.331 10.118 1.00 1.57 C ATOM 405 CG LYS A 28 -0.991 -0.119 11.020 1.00 1.79 C ATOM 406 CD LYS A 28 -0.508 -0.510 12.410 1.00 2.06 C ATOM 407 CE LYS A 28 -1.567 -1.281 13.184 1.00 2.71 C ATOM 408 NZ LYS A 28 -2.836 -0.512 13.289 1.00 3.25 N ATOM 0 H LYS A 28 -3.226 0.480 8.735 1.00 0.85 H new ATOM 0 HA LYS A 28 -1.124 -0.138 8.338 1.00 1.07 H new ATOM 0 HB2 LYS A 28 -1.878 -2.024 10.595 1.00 1.57 H new ATOM 0 HB3 LYS A 28 -0.234 -1.853 10.012 1.00 1.57 H new ATOM 0 HG2 LYS A 28 -0.270 0.560 10.564 1.00 1.79 H new ATOM 0 HG3 LYS A 28 -1.932 0.424 11.103 1.00 1.79 H new ATOM 0 HD2 LYS A 28 0.393 -1.118 12.323 1.00 2.06 H new ATOM 0 HD3 LYS A 28 -0.235 0.387 12.965 1.00 2.06 H new ATOM 0 HE2 LYS A 28 -1.758 -2.234 12.690 1.00 2.71 H new ATOM 0 HE3 LYS A 28 -1.195 -1.509 14.183 1.00 2.71 H new ATOM 0 HZ1 LYS A 28 -3.425 -0.916 14.044 1.00 3.25 H new ATOM 0 HZ2 LYS A 28 -2.623 0.481 13.511 1.00 3.25 H new ATOM 0 HZ3 LYS A 28 -3.348 -0.563 12.385 1.00 3.25 H new ATOM 422 N THR A 29 -2.134 -1.981 6.580 1.00 0.69 N ATOM 423 CA THR A 29 -2.107 -3.019 5.584 1.00 0.85 C ATOM 424 C THR A 29 -1.614 -2.450 4.264 1.00 0.74 C ATOM 425 O THR A 29 -2.121 -1.437 3.782 1.00 0.80 O ATOM 426 CB THR A 29 -3.502 -3.651 5.429 1.00 1.08 C ATOM 427 OG1 THR A 29 -3.924 -4.193 6.693 1.00 1.48 O ATOM 428 CG2 THR A 29 -3.480 -4.749 4.386 1.00 1.84 C ATOM 0 H THR A 29 -2.629 -1.137 6.294 1.00 0.69 H new ATOM 0 HA THR A 29 -1.420 -3.803 5.901 1.00 0.85 H new ATOM 0 HB THR A 29 -4.202 -2.880 5.105 1.00 1.08 H new ATOM 0 HG1 THR A 29 -3.972 -3.474 7.357 1.00 1.48 H new ATOM 0 HG21 THR A 29 -4.476 -5.182 4.293 1.00 1.84 H new ATOM 0 HG22 THR A 29 -3.174 -4.333 3.426 1.00 1.84 H new ATOM 0 HG23 THR A 29 -2.775 -5.523 4.688 1.00 1.84 H new ATOM 436 N THR A 30 -0.603 -3.085 3.706 1.00 0.79 N ATOM 437 CA THR A 30 0.029 -2.591 2.502 1.00 0.73 C ATOM 438 C THR A 30 -0.280 -3.488 1.304 1.00 0.71 C ATOM 439 O THR A 30 0.214 -4.604 1.195 1.00 0.82 O ATOM 440 CB THR A 30 1.551 -2.461 2.704 1.00 0.85 C ATOM 441 OG1 THR A 30 2.183 -2.124 1.467 1.00 1.73 O ATOM 442 CG2 THR A 30 2.154 -3.742 3.271 1.00 1.50 C ATOM 0 H THR A 30 -0.201 -3.949 4.070 1.00 0.79 H new ATOM 0 HA THR A 30 -0.379 -1.602 2.292 1.00 0.73 H new ATOM 0 HB THR A 30 1.725 -1.664 3.427 1.00 0.85 H new ATOM 0 HG1 THR A 30 3.025 -1.657 1.647 1.00 1.73 H new ATOM 0 HG21 THR A 30 3.229 -3.612 3.400 1.00 1.50 H new ATOM 0 HG22 THR A 30 1.697 -3.963 4.236 1.00 1.50 H new ATOM 0 HG23 THR A 30 1.968 -4.567 2.583 1.00 1.50 H new ATOM 450 N THR A 31 -1.111 -2.988 0.410 1.00 0.74 N ATOM 451 CA THR A 31 -1.518 -3.742 -0.760 1.00 0.82 C ATOM 452 C THR A 31 -1.073 -3.024 -2.025 1.00 0.73 C ATOM 453 O THR A 31 -1.051 -1.791 -2.076 1.00 1.05 O ATOM 454 CB THR A 31 -3.051 -3.952 -0.778 1.00 1.11 C ATOM 455 OG1 THR A 31 -3.462 -4.560 -2.010 1.00 1.61 O ATOM 456 CG2 THR A 31 -3.787 -2.632 -0.583 1.00 1.12 C ATOM 0 H THR A 31 -1.520 -2.056 0.473 1.00 0.74 H new ATOM 0 HA THR A 31 -1.041 -4.721 -0.718 1.00 0.82 H new ATOM 0 HB THR A 31 -3.305 -4.616 0.048 1.00 1.11 H new ATOM 0 HG1 THR A 31 -3.842 -3.877 -2.601 1.00 1.61 H new ATOM 0 HG21 THR A 31 -4.862 -2.809 -0.600 1.00 1.12 H new ATOM 0 HG22 THR A 31 -3.506 -2.197 0.376 1.00 1.12 H new ATOM 0 HG23 THR A 31 -3.520 -1.944 -1.386 1.00 1.12 H new ATOM 464 N TRP A 32 -0.688 -3.778 -3.045 1.00 0.62 N ATOM 465 CA TRP A 32 -0.346 -3.156 -4.302 1.00 0.61 C ATOM 466 C TRP A 32 -1.636 -2.885 -5.063 1.00 1.02 C ATOM 467 O TRP A 32 -2.172 -3.765 -5.742 1.00 1.78 O ATOM 468 CB TRP A 32 0.574 -4.065 -5.125 1.00 0.99 C ATOM 469 CG TRP A 32 1.474 -3.337 -6.088 1.00 1.89 C ATOM 470 CD1 TRP A 32 2.837 -3.406 -6.132 1.00 2.87 C ATOM 471 CD2 TRP A 32 1.086 -2.427 -7.134 1.00 2.27 C ATOM 472 NE1 TRP A 32 3.320 -2.611 -7.141 1.00 3.82 N ATOM 473 CE2 TRP A 32 2.267 -1.993 -7.766 1.00 3.44 C ATOM 474 CE3 TRP A 32 -0.138 -1.935 -7.597 1.00 1.92 C ATOM 475 CZ2 TRP A 32 2.255 -1.094 -8.833 1.00 4.10 C ATOM 476 CZ3 TRP A 32 -0.148 -1.046 -8.652 1.00 2.56 C ATOM 477 CH2 TRP A 32 1.040 -0.633 -9.261 1.00 3.59 C ATOM 0 H TRP A 32 -0.608 -4.795 -3.024 1.00 0.62 H new ATOM 0 HA TRP A 32 0.188 -2.224 -4.119 1.00 0.61 H new ATOM 0 HB2 TRP A 32 1.191 -4.650 -4.443 1.00 0.99 H new ATOM 0 HB3 TRP A 32 -0.040 -4.771 -5.684 1.00 0.99 H new ATOM 0 HD1 TRP A 32 3.447 -4.001 -5.468 1.00 2.87 H new ATOM 0 HE1 TRP A 32 4.304 -2.498 -7.387 1.00 3.82 H new ATOM 0 HE3 TRP A 32 -1.063 -2.247 -7.135 1.00 1.92 H new ATOM 0 HZ2 TRP A 32 3.172 -0.773 -9.304 1.00 4.10 H new ATOM 0 HZ3 TRP A 32 -1.091 -0.662 -9.014 1.00 2.56 H new ATOM 0 HH2 TRP A 32 0.998 0.063 -10.085 1.00 3.59 H new ATOM 488 N SER A 33 -2.154 -1.687 -4.905 1.00 1.25 N ATOM 489 CA SER A 33 -3.332 -1.255 -5.629 1.00 1.81 C ATOM 490 C SER A 33 -3.131 0.165 -6.128 1.00 1.10 C ATOM 491 O SER A 33 -2.723 1.032 -5.358 1.00 1.02 O ATOM 492 CB SER A 33 -4.561 -1.338 -4.723 1.00 2.86 C ATOM 493 OG SER A 33 -4.680 -2.635 -4.157 1.00 3.49 O ATOM 0 H SER A 33 -1.772 -0.984 -4.272 1.00 1.25 H new ATOM 0 HA SER A 33 -3.491 -1.909 -6.486 1.00 1.81 H new ATOM 0 HB2 SER A 33 -4.485 -0.595 -3.929 1.00 2.86 H new ATOM 0 HB3 SER A 33 -5.458 -1.102 -5.296 1.00 2.86 H new ATOM 0 HG SER A 33 -5.471 -2.669 -3.579 1.00 3.49 H new ATOM 499 N LYS A 34 -3.403 0.406 -7.399 1.00 1.61 N ATOM 500 CA LYS A 34 -3.280 1.748 -7.950 1.00 1.55 C ATOM 501 C LYS A 34 -4.554 2.531 -7.655 1.00 1.16 C ATOM 502 O LYS A 34 -5.598 2.291 -8.258 1.00 1.47 O ATOM 503 CB LYS A 34 -3.002 1.683 -9.458 1.00 2.47 C ATOM 504 CG LYS A 34 -2.102 2.797 -9.977 1.00 2.60 C ATOM 505 CD LYS A 34 -2.794 4.152 -9.984 1.00 3.29 C ATOM 506 CE LYS A 34 -2.099 5.152 -9.073 1.00 3.47 C ATOM 507 NZ LYS A 34 -0.639 5.234 -9.339 1.00 4.47 N ATOM 0 H LYS A 34 -3.708 -0.303 -8.066 1.00 1.61 H new ATOM 0 HA LYS A 34 -2.439 2.260 -7.483 1.00 1.55 H new ATOM 0 HB2 LYS A 34 -2.542 0.722 -9.690 1.00 2.47 H new ATOM 0 HB3 LYS A 34 -3.951 1.720 -9.993 1.00 2.47 H new ATOM 0 HG2 LYS A 34 -1.206 2.854 -9.358 1.00 2.60 H new ATOM 0 HG3 LYS A 34 -1.776 2.554 -10.988 1.00 2.60 H new ATOM 0 HD2 LYS A 34 -2.816 4.543 -11.001 1.00 3.29 H new ATOM 0 HD3 LYS A 34 -3.830 4.032 -9.667 1.00 3.29 H new ATOM 0 HE2 LYS A 34 -2.547 6.136 -9.208 1.00 3.47 H new ATOM 0 HE3 LYS A 34 -2.262 4.868 -8.033 1.00 3.47 H new ATOM 0 HZ1 LYS A 34 -0.118 4.786 -8.558 1.00 4.47 H new ATOM 0 HZ2 LYS A 34 -0.420 4.741 -10.228 1.00 4.47 H new ATOM 0 HZ3 LYS A 34 -0.356 6.232 -9.417 1.00 4.47 H new ATOM 521 N PRO A 35 -4.480 3.468 -6.698 1.00 1.15 N ATOM 522 CA PRO A 35 -5.651 4.199 -6.223 1.00 1.50 C ATOM 523 C PRO A 35 -6.098 5.281 -7.200 1.00 1.61 C ATOM 524 O PRO A 35 -5.264 5.940 -7.829 1.00 1.62 O ATOM 525 CB PRO A 35 -5.168 4.820 -4.911 1.00 1.93 C ATOM 526 CG PRO A 35 -3.695 4.983 -5.079 1.00 1.86 C ATOM 527 CD PRO A 35 -3.244 3.894 -6.018 1.00 1.56 C ATOM 0 HA PRO A 35 -6.520 3.551 -6.109 1.00 1.50 H new ATOM 0 HB2 PRO A 35 -5.652 5.779 -4.727 1.00 1.93 H new ATOM 0 HB3 PRO A 35 -5.399 4.177 -4.062 1.00 1.93 H new ATOM 0 HG2 PRO A 35 -3.458 5.967 -5.485 1.00 1.86 H new ATOM 0 HG3 PRO A 35 -3.185 4.903 -4.119 1.00 1.86 H new ATOM 0 HD2 PRO A 35 -2.505 4.262 -6.729 1.00 1.56 H new ATOM 0 HD3 PRO A 35 -2.782 3.068 -5.477 1.00 1.56 H new