USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 11 LYS NZ :NH3+ -120:sc= 1.1 (180deg=-0.74) USER MOD Set 1.2: A 30 ASN : amide:sc= -6.56! C(o=-5.5!,f=-15!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -155:sc= -0.0521 (180deg=-0.365) USER MOD Single : A 18 GLN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 38:sc= 0.0996 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -124:sc= -1.17 (180deg=-4.95!) USER MOD Single : A 28 TYR OH : rot -124:sc= 0.247 USER MOD ----------------------------------------------------------------- ATOM 49 N CYS A 5 2.433 -5.789 -5.581 1.00 1.00 N ATOM 50 CA CYS A 5 2.242 -4.880 -4.457 1.00 1.00 C ATOM 51 C CYS A 5 1.047 -3.961 -4.693 1.00 1.00 C ATOM 52 O CYS A 5 0.205 -4.227 -5.550 1.00 1.00 O ATOM 53 CB CYS A 5 3.498 -4.040 -4.233 1.00 1.00 C ATOM 54 SG CYS A 5 5.059 -4.973 -4.325 1.00 1.00 S ATOM 0 HA CYS A 5 2.048 -5.482 -3.570 1.00 1.00 H new ATOM 0 HB2 CYS A 5 3.523 -3.242 -4.975 1.00 1.00 H new ATOM 0 HB3 CYS A 5 3.431 -3.564 -3.255 1.00 1.00 H new ATOM 59 N LEU A 6 0.984 -2.874 -3.927 1.00 1.00 N ATOM 60 CA LEU A 6 -0.097 -1.914 -4.050 1.00 1.00 C ATOM 61 C LEU A 6 0.430 -0.555 -4.508 1.00 1.00 C ATOM 62 O LEU A 6 0.936 0.224 -3.701 1.00 1.00 O ATOM 63 CB LEU A 6 -0.829 -1.767 -2.716 1.00 1.00 C ATOM 64 CG LEU A 6 -1.979 -2.750 -2.508 1.00 1.00 C ATOM 65 CD1 LEU A 6 -1.510 -3.961 -1.716 1.00 1.00 C ATOM 66 CD2 LEU A 6 -3.146 -2.070 -1.807 1.00 1.00 C ATOM 0 H LEU A 6 1.674 -2.640 -3.213 1.00 1.00 H new ATOM 0 HA LEU A 6 -0.795 -2.284 -4.801 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -0.110 -1.893 -1.907 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -1.219 -0.752 -2.641 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.320 -3.091 -3.486 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.343 -4.650 -1.578 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -0.710 -4.463 -2.259 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.141 -3.638 -0.743 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.955 -2.787 -1.668 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -2.820 -1.698 -0.836 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.500 -1.237 -2.414 1.00 1.00 H new ATOM 78 N PRO A 7 0.314 -0.248 -5.812 1.00 1.00 N ATOM 79 CA PRO A 7 0.779 1.028 -6.363 1.00 1.00 C ATOM 80 C PRO A 7 0.056 2.211 -5.744 1.00 1.00 C ATOM 81 O PRO A 7 -0.864 2.045 -4.944 1.00 1.00 O ATOM 82 CB PRO A 7 0.457 0.925 -7.859 1.00 1.00 C ATOM 83 CG PRO A 7 -0.571 -0.148 -7.965 1.00 1.00 C ATOM 84 CD PRO A 7 -0.283 -1.109 -6.848 1.00 1.00 C ATOM 0 HA PRO A 7 1.837 1.195 -6.161 1.00 1.00 H new ATOM 0 HB2 PRO A 7 0.080 1.871 -8.247 1.00 1.00 H new ATOM 0 HB3 PRO A 7 1.347 0.676 -8.437 1.00 1.00 H new ATOM 0 HG2 PRO A 7 -1.576 0.264 -7.875 1.00 1.00 H new ATOM 0 HG3 PRO A 7 -0.516 -0.647 -8.933 1.00 1.00 H new ATOM 0 HD2 PRO A 7 -1.190 -1.597 -6.493 1.00 1.00 H new ATOM 0 HD3 PRO A 7 0.402 -1.897 -7.161 1.00 1.00 H new ATOM 92 N ARG A 8 0.490 3.404 -6.113 1.00 1.00 N ATOM 93 CA ARG A 8 -0.095 4.618 -5.596 1.00 1.00 C ATOM 94 C ARG A 8 -1.519 4.787 -6.111 1.00 1.00 C ATOM 95 O ARG A 8 -1.781 5.595 -7.002 1.00 1.00 O ATOM 96 CB ARG A 8 0.753 5.829 -5.988 1.00 1.00 C ATOM 97 CG ARG A 8 2.071 5.918 -5.236 1.00 1.00 C ATOM 98 CD ARG A 8 3.044 6.861 -5.926 1.00 1.00 C ATOM 99 NE ARG A 8 2.995 8.207 -5.361 1.00 1.00 N ATOM 100 CZ ARG A 8 3.459 8.521 -4.153 1.00 1.00 C ATOM 101 NH1 ARG A 8 4.007 7.589 -3.382 1.00 1.00 N ATOM 102 NH2 ARG A 8 3.377 9.770 -3.715 1.00 1.00 N ATOM 0 H ARG A 8 1.252 3.553 -6.774 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.124 4.548 -4.509 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.957 5.788 -7.058 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.179 6.738 -5.807 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.888 6.263 -4.218 1.00 1.00 H new ATOM 0 HG3 ARG A 8 2.516 4.926 -5.161 1.00 1.00 H new ATOM 0 HD2 ARG A 8 4.056 6.467 -5.836 1.00 1.00 H new ATOM 0 HD3 ARG A 8 2.813 6.906 -6.990 1.00 1.00 H new ATOM 0 HE ARG A 8 2.581 8.950 -5.925 1.00 1.00 H new ATOM 0 HH11 ARG A 8 4.074 6.627 -3.714 1.00 1.00 H new ATOM 0 HH12 ARG A 8 4.361 7.835 -2.458 1.00 1.00 H new ATOM 0 HH21 ARG A 8 2.958 10.490 -4.303 1.00 1.00 H new ATOM 0 HH22 ARG A 8 3.732 10.010 -2.790 1.00 1.00 H new ATOM 116 N GLY A 9 -2.435 4.011 -5.540 1.00 1.00 N ATOM 117 CA GLY A 9 -3.826 4.074 -5.946 1.00 1.00 C ATOM 118 C GLY A 9 -4.670 2.985 -5.309 1.00 1.00 C ATOM 119 O GLY A 9 -5.878 3.151 -5.138 1.00 1.00 O ATOM 0 H GLY A 9 -2.237 3.337 -4.800 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -4.235 5.048 -5.679 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -3.888 3.989 -7.031 1.00 1.00 H new ATOM 123 N SER A 10 -4.037 1.868 -4.957 1.00 1.00 N ATOM 124 CA SER A 10 -4.744 0.754 -4.338 1.00 1.00 C ATOM 125 C SER A 10 -4.778 0.911 -2.822 1.00 1.00 C ATOM 126 O SER A 10 -3.735 0.964 -2.169 1.00 1.00 O ATOM 127 CB SER A 10 -4.077 -0.570 -4.712 1.00 1.00 C ATOM 128 OG SER A 10 -4.964 -1.660 -4.522 1.00 1.00 O ATOM 0 H SER A 10 -3.038 1.712 -5.090 1.00 1.00 H new ATOM 0 HA SER A 10 -5.769 0.752 -4.709 1.00 1.00 H new ATOM 0 HB2 SER A 10 -3.754 -0.537 -5.753 1.00 1.00 H new ATOM 0 HB3 SER A 10 -3.183 -0.715 -4.105 1.00 1.00 H new ATOM 0 HG SER A 10 -4.514 -2.495 -4.770 1.00 1.00 H new ATOM 134 N LYS A 11 -5.983 0.988 -2.268 1.00 1.00 N ATOM 135 CA LYS A 11 -6.154 1.143 -0.833 1.00 1.00 C ATOM 136 C LYS A 11 -5.750 -0.128 -0.095 1.00 1.00 C ATOM 137 O LYS A 11 -5.493 -1.160 -0.715 1.00 1.00 O ATOM 138 CB LYS A 11 -7.607 1.499 -0.511 1.00 1.00 C ATOM 139 CG LYS A 11 -8.595 0.397 -0.857 1.00 1.00 C ATOM 140 CD LYS A 11 -9.919 0.968 -1.337 1.00 1.00 C ATOM 141 CE LYS A 11 -10.579 1.822 -0.267 1.00 1.00 C ATOM 142 NZ LYS A 11 -10.322 3.274 -0.478 1.00 1.00 N ATOM 0 H LYS A 11 -6.856 0.945 -2.794 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.506 1.953 -0.498 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.689 1.729 0.551 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.880 2.404 -1.055 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -8.172 -0.243 -1.631 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.764 -0.230 0.018 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -9.754 1.568 -2.232 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -10.587 0.154 -1.617 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -11.654 1.640 -0.269 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -10.207 1.526 0.714 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -9.825 3.662 0.349 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -9.735 3.403 -1.327 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -11.226 3.772 -0.603 1.00 1.00 H new ATOM 156 N CYS A 12 -5.692 -0.050 1.232 1.00 1.00 N ATOM 157 CA CYS A 12 -5.314 -1.204 2.043 1.00 1.00 C ATOM 158 C CYS A 12 -5.374 -0.884 3.535 1.00 1.00 C ATOM 159 O CYS A 12 -4.403 -1.086 4.264 1.00 1.00 O ATOM 160 CB CYS A 12 -3.908 -1.687 1.668 1.00 1.00 C ATOM 161 SG CYS A 12 -2.735 -0.351 1.261 1.00 1.00 S ATOM 0 H CYS A 12 -5.900 0.794 1.766 1.00 1.00 H new ATOM 0 HA CYS A 12 -6.032 -1.998 1.838 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -3.504 -2.269 2.497 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -3.984 -2.360 0.814 1.00 1.00 H new ATOM 166 N LEU A 13 -6.523 -0.393 3.987 1.00 1.00 N ATOM 167 CA LEU A 13 -6.704 -0.056 5.395 1.00 1.00 C ATOM 168 C LEU A 13 -6.738 -1.323 6.246 1.00 1.00 C ATOM 169 O LEU A 13 -5.792 -1.616 6.977 1.00 1.00 O ATOM 170 CB LEU A 13 -7.996 0.744 5.594 1.00 1.00 C ATOM 171 CG LEU A 13 -8.409 0.965 7.052 1.00 1.00 C ATOM 172 CD1 LEU A 13 -9.020 2.346 7.231 1.00 1.00 C ATOM 173 CD2 LEU A 13 -9.386 -0.113 7.497 1.00 1.00 C ATOM 0 H LEU A 13 -7.340 -0.220 3.402 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.860 0.557 5.711 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -7.880 1.716 5.115 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -8.806 0.229 5.078 1.00 1.00 H new ATOM 0 HG LEU A 13 -7.517 0.901 7.676 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -9.307 2.484 8.273 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -8.290 3.106 6.952 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -9.901 2.439 6.596 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -9.669 0.059 8.535 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -10.276 -0.080 6.868 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -8.914 -1.091 7.407 1.00 1.00 H new ATOM 185 N GLY A 14 -7.830 -2.073 6.141 1.00 1.00 N ATOM 186 CA GLY A 14 -7.959 -3.301 6.902 1.00 1.00 C ATOM 187 C GLY A 14 -7.258 -4.467 6.238 1.00 1.00 C ATOM 188 O GLY A 14 -6.901 -5.445 6.894 1.00 1.00 O ATOM 0 H GLY A 14 -8.627 -1.852 5.543 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -7.546 -3.152 7.900 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -9.015 -3.539 7.027 1.00 1.00 H new ATOM 192 N GLU A 15 -7.067 -4.357 4.930 1.00 1.00 N ATOM 193 CA GLU A 15 -6.411 -5.392 4.146 1.00 1.00 C ATOM 194 C GLU A 15 -5.179 -5.952 4.843 1.00 1.00 C ATOM 195 O GLU A 15 -4.370 -5.209 5.397 1.00 1.00 O ATOM 196 CB GLU A 15 -6.009 -4.830 2.783 1.00 1.00 C ATOM 197 CG GLU A 15 -6.799 -5.430 1.642 1.00 1.00 C ATOM 198 CD GLU A 15 -5.924 -6.145 0.631 1.00 1.00 C ATOM 199 OE1 GLU A 15 -5.188 -5.458 -0.108 1.00 1.00 O ATOM 200 OE2 GLU A 15 -5.975 -7.392 0.579 1.00 1.00 O ATOM 0 H GLU A 15 -7.363 -3.548 4.384 1.00 1.00 H new ATOM 0 HA GLU A 15 -7.124 -6.208 4.026 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -6.149 -3.749 2.786 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -4.947 -5.014 2.619 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -7.531 -6.132 2.043 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -7.357 -4.641 1.138 1.00 1.00 H new ATOM 207 N ASN A 16 -5.034 -7.269 4.782 1.00 1.00 N ATOM 208 CA ASN A 16 -3.888 -7.934 5.377 1.00 1.00 C ATOM 209 C ASN A 16 -2.724 -7.955 4.391 1.00 1.00 C ATOM 210 O ASN A 16 -1.617 -8.375 4.729 1.00 1.00 O ATOM 211 CB ASN A 16 -4.252 -9.361 5.792 1.00 1.00 C ATOM 212 CG ASN A 16 -5.304 -9.395 6.883 1.00 1.00 C ATOM 213 OD1 ASN A 16 -5.011 -9.141 8.052 1.00 1.00 O ATOM 214 ND2 ASN A 16 -6.537 -9.711 6.507 1.00 1.00 N ATOM 0 H ASN A 16 -5.697 -7.896 4.326 1.00 1.00 H new ATOM 0 HA ASN A 16 -3.589 -7.380 6.267 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -4.617 -9.908 4.922 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -3.356 -9.875 6.139 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -7.286 -9.751 7.198 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -6.735 -9.914 5.527 1.00 1.00 H new ATOM 221 N LYS A 17 -2.983 -7.492 3.167 1.00 1.00 N ATOM 222 CA LYS A 17 -1.956 -7.452 2.132 1.00 1.00 C ATOM 223 C LYS A 17 -0.907 -6.392 2.449 1.00 1.00 C ATOM 224 O LYS A 17 -1.130 -5.514 3.283 1.00 1.00 O ATOM 225 CB LYS A 17 -2.588 -7.169 0.767 1.00 1.00 C ATOM 226 CG LYS A 17 -2.966 -8.426 0.000 1.00 1.00 C ATOM 227 CD LYS A 17 -1.915 -8.781 -1.040 1.00 1.00 C ATOM 228 CE LYS A 17 -2.326 -8.316 -2.428 1.00 1.00 C ATOM 229 NZ LYS A 17 -3.515 -9.057 -2.933 1.00 1.00 N ATOM 0 H LYS A 17 -3.894 -7.141 2.871 1.00 1.00 H new ATOM 0 HA LYS A 17 -1.466 -8.425 2.103 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -3.479 -6.558 0.908 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -1.891 -6.583 0.168 1.00 1.00 H new ATOM 0 HG2 LYS A 17 -3.086 -9.256 0.696 1.00 1.00 H new ATOM 0 HG3 LYS A 17 -3.929 -8.279 -0.489 1.00 1.00 H new ATOM 0 HD2 LYS A 17 -0.964 -8.323 -0.769 1.00 1.00 H new ATOM 0 HD3 LYS A 17 -1.759 -9.860 -1.048 1.00 1.00 H new ATOM 0 HE2 LYS A 17 -2.547 -7.249 -2.403 1.00 1.00 H new ATOM 0 HE3 LYS A 17 -1.493 -8.453 -3.118 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 -3.516 -9.044 -3.973 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 -3.478 -10.041 -2.599 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 -4.382 -8.604 -2.580 1.00 1.00 H new ATOM 243 N GLN A 18 0.236 -6.480 1.779 1.00 1.00 N ATOM 244 CA GLN A 18 1.320 -5.528 1.990 1.00 1.00 C ATOM 245 C GLN A 18 2.038 -5.219 0.680 1.00 1.00 C ATOM 246 O GLN A 18 2.103 -6.060 -0.217 1.00 1.00 O ATOM 247 CB GLN A 18 2.317 -6.076 3.013 1.00 1.00 C ATOM 248 CG GLN A 18 1.906 -5.827 4.455 1.00 1.00 C ATOM 249 CD GLN A 18 3.096 -5.646 5.377 1.00 1.00 C ATOM 250 OE1 GLN A 18 3.280 -6.406 6.329 1.00 1.00 O ATOM 251 NE2 GLN A 18 3.912 -4.636 5.099 1.00 1.00 N ATOM 0 H GLN A 18 0.436 -7.201 1.085 1.00 1.00 H new ATOM 0 HA GLN A 18 0.887 -4.604 2.373 1.00 1.00 H new ATOM 0 HB2 GLN A 18 2.433 -7.148 2.857 1.00 1.00 H new ATOM 0 HB3 GLN A 18 3.292 -5.621 2.838 1.00 1.00 H new ATOM 0 HG2 GLN A 18 1.277 -4.938 4.501 1.00 1.00 H new ATOM 0 HG3 GLN A 18 1.302 -6.664 4.807 1.00 1.00 H new ATOM 0 HE21 GLN A 18 3.721 -4.031 4.300 1.00 1.00 H new ATOM 0 HE22 GLN A 18 4.730 -4.465 5.684 1.00 1.00 H new ATOM 260 N CYS A 19 2.576 -4.009 0.577 1.00 1.00 N ATOM 261 CA CYS A 19 3.291 -3.589 -0.623 1.00 1.00 C ATOM 262 C CYS A 19 4.617 -4.340 -0.747 1.00 1.00 C ATOM 263 O CYS A 19 4.812 -5.373 -0.108 1.00 1.00 O ATOM 264 CB CYS A 19 3.533 -2.076 -0.594 1.00 1.00 C ATOM 265 SG CYS A 19 2.096 -1.105 -0.027 1.00 1.00 S ATOM 0 H CYS A 19 2.531 -3.301 1.310 1.00 1.00 H new ATOM 0 HA CYS A 19 2.679 -3.827 -1.493 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.380 -1.866 0.059 1.00 1.00 H new ATOM 0 HB3 CYS A 19 3.811 -1.744 -1.594 1.00 1.00 H new ATOM 270 N CYS A 20 5.523 -3.824 -1.574 1.00 1.00 N ATOM 271 CA CYS A 20 6.815 -4.454 -1.776 1.00 1.00 C ATOM 272 C CYS A 20 7.684 -4.335 -0.528 1.00 1.00 C ATOM 273 O CYS A 20 7.282 -3.731 0.466 1.00 1.00 O ATOM 274 CB CYS A 20 7.526 -3.811 -2.964 1.00 1.00 C ATOM 275 SG CYS A 20 6.468 -3.514 -4.420 1.00 1.00 S ATOM 0 H CYS A 20 5.381 -2.970 -2.113 1.00 1.00 H new ATOM 0 HA CYS A 20 6.650 -5.512 -1.979 1.00 1.00 H new ATOM 0 HB2 CYS A 20 7.953 -2.861 -2.643 1.00 1.00 H new ATOM 0 HB3 CYS A 20 8.358 -4.450 -3.261 1.00 1.00 H new ATOM 280 N LYS A 21 8.878 -4.919 -0.588 1.00 1.00 N ATOM 281 CA LYS A 21 9.804 -4.883 0.533 1.00 1.00 C ATOM 282 C LYS A 21 10.354 -3.477 0.740 1.00 1.00 C ATOM 283 O LYS A 21 11.042 -2.934 -0.125 1.00 1.00 O ATOM 284 CB LYS A 21 10.953 -5.866 0.304 1.00 1.00 C ATOM 285 CG LYS A 21 11.514 -6.455 1.588 1.00 1.00 C ATOM 286 CD LYS A 21 12.744 -5.696 2.058 1.00 1.00 C ATOM 287 CE LYS A 21 12.397 -4.690 3.143 1.00 1.00 C ATOM 288 NZ LYS A 21 13.190 -3.436 3.013 1.00 1.00 N ATOM 0 H LYS A 21 9.225 -5.423 -1.404 1.00 1.00 H new ATOM 0 HA LYS A 21 9.260 -5.175 1.431 1.00 1.00 H new ATOM 0 HB2 LYS A 21 10.605 -6.677 -0.336 1.00 1.00 H new ATOM 0 HB3 LYS A 21 11.754 -5.358 -0.233 1.00 1.00 H new ATOM 0 HG2 LYS A 21 10.750 -6.429 2.365 1.00 1.00 H new ATOM 0 HG3 LYS A 21 11.771 -7.502 1.428 1.00 1.00 H new ATOM 0 HD2 LYS A 21 13.485 -6.400 2.437 1.00 1.00 H new ATOM 0 HD3 LYS A 21 13.199 -5.179 1.213 1.00 1.00 H new ATOM 0 HE2 LYS A 21 11.334 -4.454 3.093 1.00 1.00 H new ATOM 0 HE3 LYS A 21 12.579 -5.134 4.122 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 12.923 -2.776 3.772 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 14.204 -3.657 3.087 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 12.998 -2.998 2.090 1.00 1.00 H new ATOM 302 N GLY A 22 10.043 -2.890 1.891 1.00 1.00 N ATOM 303 CA GLY A 22 10.509 -1.550 2.192 1.00 1.00 C ATOM 304 C GLY A 22 9.376 -0.545 2.234 1.00 1.00 C ATOM 305 O GLY A 22 9.500 0.517 2.844 1.00 1.00 O ATOM 0 H GLY A 22 9.476 -3.320 2.622 1.00 1.00 H new ATOM 0 HA2 GLY A 22 11.025 -1.554 3.152 1.00 1.00 H new ATOM 0 HA3 GLY A 22 11.237 -1.243 1.441 1.00 1.00 H new ATOM 309 N THR A 23 8.267 -0.882 1.583 1.00 1.00 N ATOM 310 CA THR A 23 7.105 -0.007 1.546 1.00 1.00 C ATOM 311 C THR A 23 6.113 -0.375 2.640 1.00 1.00 C ATOM 312 O THR A 23 6.207 -1.441 3.249 1.00 1.00 O ATOM 313 CB THR A 23 6.425 -0.085 0.180 1.00 1.00 C ATOM 314 OG1 THR A 23 6.563 -1.381 -0.376 1.00 1.00 O ATOM 315 CG2 THR A 23 6.979 0.905 -0.822 1.00 1.00 C ATOM 0 H THR A 23 8.151 -1.758 1.073 1.00 1.00 H new ATOM 0 HA THR A 23 7.446 1.014 1.717 1.00 1.00 H new ATOM 0 HB THR A 23 5.378 0.156 0.365 1.00 1.00 H new ATOM 0 HG1 THR A 23 6.477 -2.052 0.333 1.00 1.00 H new ATOM 0 HG21 THR A 23 6.452 0.796 -1.770 1.00 1.00 H new ATOM 0 HG22 THR A 23 6.843 1.919 -0.445 1.00 1.00 H new ATOM 0 HG23 THR A 23 8.041 0.714 -0.973 1.00 1.00 H new ATOM 323 N THR A 24 5.161 0.516 2.882 1.00 1.00 N ATOM 324 CA THR A 24 4.145 0.292 3.902 1.00 1.00 C ATOM 325 C THR A 24 2.850 1.005 3.547 1.00 1.00 C ATOM 326 O THR A 24 2.859 2.072 2.934 1.00 1.00 O ATOM 327 CB THR A 24 4.642 0.762 5.271 1.00 1.00 C ATOM 328 OG1 THR A 24 3.556 0.986 6.153 1.00 1.00 O ATOM 329 CG2 THR A 24 5.455 2.039 5.213 1.00 1.00 C ATOM 0 H THR A 24 5.071 1.402 2.385 1.00 1.00 H new ATOM 0 HA THR A 24 3.949 -0.779 3.947 1.00 1.00 H new ATOM 0 HB THR A 24 5.284 -0.042 5.630 1.00 1.00 H new ATOM 0 HG1 THR A 24 3.897 1.284 7.022 1.00 1.00 H new ATOM 0 HG21 THR A 24 5.774 2.313 6.219 1.00 1.00 H new ATOM 0 HG22 THR A 24 6.331 1.884 4.584 1.00 1.00 H new ATOM 0 HG23 THR A 24 4.845 2.840 4.795 1.00 1.00 H new ATOM 337 N CYS A 25 1.739 0.401 3.940 1.00 1.00 N ATOM 338 CA CYS A 25 0.424 0.968 3.669 1.00 1.00 C ATOM 339 C CYS A 25 -0.043 1.838 4.830 1.00 1.00 C ATOM 340 O CYS A 25 0.051 1.445 5.993 1.00 1.00 O ATOM 341 CB CYS A 25 -0.594 -0.142 3.405 1.00 1.00 C ATOM 342 SG CYS A 25 -2.279 0.464 3.063 1.00 1.00 S ATOM 0 H CYS A 25 1.720 -0.483 4.448 1.00 1.00 H new ATOM 0 HA CYS A 25 0.504 1.593 2.779 1.00 1.00 H new ATOM 0 HB2 CYS A 25 -0.255 -0.738 2.558 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.626 -0.805 4.270 1.00 1.00 H new ATOM 347 N MET A 26 -0.547 3.022 4.504 1.00 1.00 N ATOM 348 CA MET A 26 -1.032 3.952 5.517 1.00 1.00 C ATOM 349 C MET A 26 -2.441 3.580 5.965 1.00 1.00 C ATOM 350 O MET A 26 -3.314 3.306 5.141 1.00 1.00 O ATOM 351 CB MET A 26 -1.017 5.380 4.976 1.00 1.00 C ATOM 352 CG MET A 26 -0.733 6.431 6.037 1.00 1.00 C ATOM 353 SD MET A 26 0.884 6.220 6.808 1.00 1.00 S ATOM 354 CE MET A 26 0.420 5.467 8.365 1.00 1.00 C ATOM 0 H MET A 26 -0.631 3.361 3.546 1.00 1.00 H new ATOM 0 HA MET A 26 -0.368 3.891 6.379 1.00 1.00 H new ATOM 0 HB2 MET A 26 -0.263 5.455 4.192 1.00 1.00 H new ATOM 0 HB3 MET A 26 -1.980 5.594 4.513 1.00 1.00 H new ATOM 0 HG2 MET A 26 -0.790 7.422 5.586 1.00 1.00 H new ATOM 0 HG3 MET A 26 -1.506 6.385 6.804 1.00 1.00 H new ATOM 0 HE1 MET A 26 0.811 6.064 9.189 1.00 1.00 H new ATOM 0 HE2 MET A 26 -0.667 5.418 8.436 1.00 1.00 H new ATOM 0 HE3 MET A 26 0.833 4.460 8.419 1.00 1.00 H new ATOM 364 N PHE A 27 -2.655 3.570 7.275 1.00 1.00 N ATOM 365 CA PHE A 27 -3.950 3.229 7.838 1.00 1.00 C ATOM 366 C PHE A 27 -4.964 4.339 7.601 1.00 1.00 C ATOM 367 O PHE A 27 -6.048 4.107 7.066 1.00 1.00 O ATOM 368 CB PHE A 27 -3.813 2.965 9.336 1.00 1.00 C ATOM 369 CG PHE A 27 -4.724 1.883 9.842 1.00 1.00 C ATOM 370 CD1 PHE A 27 -4.478 0.554 9.537 1.00 1.00 C ATOM 371 CD2 PHE A 27 -5.825 2.195 10.623 1.00 1.00 C ATOM 372 CE1 PHE A 27 -5.314 -0.444 10.002 1.00 1.00 C ATOM 373 CE2 PHE A 27 -6.665 1.201 11.090 1.00 1.00 C ATOM 374 CZ PHE A 27 -6.409 -0.120 10.779 1.00 1.00 C ATOM 0 H PHE A 27 -1.942 3.796 7.969 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.309 2.328 7.340 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.781 2.691 9.555 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -4.021 3.887 9.879 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -3.624 0.295 8.929 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -6.029 3.226 10.870 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -5.111 -1.476 9.758 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -7.520 1.457 11.697 1.00 1.00 H new ATOM 0 HZ PHE A 27 -7.064 -0.898 11.143 1.00 1.00 H new ATOM 384 N TYR A 28 -4.601 5.541 8.014 1.00 1.00 N ATOM 385 CA TYR A 28 -5.473 6.702 7.867 1.00 1.00 C ATOM 386 C TYR A 28 -5.622 7.102 6.402 1.00 1.00 C ATOM 387 O TYR A 28 -6.714 7.454 5.956 1.00 1.00 O ATOM 388 CB TYR A 28 -4.926 7.880 8.674 1.00 1.00 C ATOM 389 CG TYR A 28 -3.548 8.325 8.240 1.00 1.00 C ATOM 390 CD1 TYR A 28 -3.383 9.193 7.167 1.00 1.00 C ATOM 391 CD2 TYR A 28 -2.412 7.877 8.902 1.00 1.00 C ATOM 392 CE1 TYR A 28 -2.125 9.602 6.767 1.00 1.00 C ATOM 393 CE2 TYR A 28 -1.150 8.282 8.508 1.00 1.00 C ATOM 394 CZ TYR A 28 -1.012 9.144 7.441 1.00 1.00 C ATOM 395 OH TYR A 28 0.242 9.548 7.045 1.00 1.00 O ATOM 0 H TYR A 28 -3.704 5.743 8.456 1.00 1.00 H new ATOM 0 HA TYR A 28 -6.457 6.430 8.248 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -5.614 8.721 8.586 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -4.894 7.604 9.728 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -4.252 9.554 6.637 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.516 7.201 9.738 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -2.014 10.277 5.931 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -0.277 7.925 9.034 1.00 1.00 H new ATOM 0 HH TYR A 28 0.791 8.761 6.846 1.00 1.00 H new ATOM 405 N ALA A 29 -4.527 7.035 5.654 1.00 1.00 N ATOM 406 CA ALA A 29 -4.554 7.378 4.240 1.00 1.00 C ATOM 407 C ALA A 29 -5.305 6.314 3.456 1.00 1.00 C ATOM 408 O ALA A 29 -5.896 6.591 2.412 1.00 1.00 O ATOM 409 CB ALA A 29 -3.141 7.547 3.701 1.00 1.00 C ATOM 0 H ALA A 29 -3.613 6.747 6.003 1.00 1.00 H new ATOM 0 HA ALA A 29 -5.076 8.328 4.123 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -3.184 7.803 2.642 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -2.636 8.344 4.247 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -2.590 6.615 3.827 1.00 1.00 H new ATOM 415 N ASN A 30 -5.278 5.092 3.977 1.00 1.00 N ATOM 416 CA ASN A 30 -5.960 3.971 3.337 1.00 1.00 C ATOM 417 C ASN A 30 -5.382 3.705 1.948 1.00 1.00 C ATOM 418 O ASN A 30 -6.116 3.419 1.003 1.00 1.00 O ATOM 419 CB ASN A 30 -7.463 4.262 3.243 1.00 1.00 C ATOM 420 CG ASN A 30 -8.248 3.142 2.581 1.00 1.00 C ATOM 421 OD1 ASN A 30 -9.221 3.391 1.870 1.00 1.00 O ATOM 422 ND2 ASN A 30 -7.831 1.903 2.810 1.00 1.00 N ATOM 0 H ASN A 30 -4.791 4.852 4.841 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.807 3.078 3.943 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -7.857 4.431 4.245 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -7.614 5.184 2.682 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -8.322 1.114 2.390 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -7.019 1.740 3.406 1.00 1.00 H new ATOM 429 N ARG A 31 -4.060 3.797 1.833 1.00 1.00 N ATOM 430 CA ARG A 31 -3.386 3.567 0.567 1.00 1.00 C ATOM 431 C ARG A 31 -1.904 3.279 0.781 1.00 1.00 C ATOM 432 O ARG A 31 -1.309 3.727 1.762 1.00 1.00 O ATOM 433 CB ARG A 31 -3.555 4.777 -0.354 1.00 1.00 C ATOM 434 CG ARG A 31 -3.375 6.109 0.357 1.00 1.00 C ATOM 435 CD ARG A 31 -3.100 7.237 -0.625 1.00 1.00 C ATOM 436 NE ARG A 31 -4.183 7.399 -1.593 1.00 1.00 N ATOM 437 CZ ARG A 31 -4.181 6.862 -2.813 1.00 1.00 C ATOM 438 NH1 ARG A 31 -3.159 6.120 -3.223 1.00 1.00 N ATOM 439 NH2 ARG A 31 -5.208 7.067 -3.626 1.00 1.00 N ATOM 0 H ARG A 31 -3.436 4.030 2.606 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.842 2.695 0.097 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -2.833 4.708 -1.168 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -4.547 4.745 -0.804 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -4.271 6.338 0.933 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -2.551 6.035 1.066 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -2.962 8.169 -0.077 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -2.168 7.037 -1.154 1.00 1.00 H new ATOM 0 HE ARG A 31 -4.991 7.958 -1.318 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -2.366 5.957 -2.603 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -3.167 5.713 -4.158 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -5.997 7.635 -3.317 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -5.209 6.657 -4.560 1.00 1.00 H new ATOM 453 N CYS A 32 -1.311 2.529 -0.144 1.00 1.00 N ATOM 454 CA CYS A 32 0.104 2.184 -0.054 1.00 1.00 C ATOM 455 C CYS A 32 0.973 3.435 -0.131 1.00 1.00 C ATOM 456 O CYS A 32 0.560 4.456 -0.680 1.00 1.00 O ATOM 457 CB CYS A 32 0.492 1.210 -1.169 1.00 1.00 C ATOM 458 SG CYS A 32 2.217 0.625 -1.085 1.00 1.00 S ATOM 0 H CYS A 32 -1.787 2.150 -0.962 1.00 1.00 H new ATOM 0 HA CYS A 32 0.272 1.702 0.909 1.00 1.00 H new ATOM 0 HB2 CYS A 32 -0.174 0.348 -1.131 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.331 1.695 -2.132 1.00 1.00 H new ATOM 463 N VAL A 33 2.181 3.346 0.419 1.00 1.00 N ATOM 464 CA VAL A 33 3.109 4.462 0.412 1.00 1.00 C ATOM 465 C VAL A 33 4.549 3.979 0.556 1.00 1.00 C ATOM 466 O VAL A 33 4.826 3.032 1.292 1.00 1.00 O ATOM 467 CB VAL A 33 2.803 5.471 1.538 1.00 1.00 C ATOM 468 CG1 VAL A 33 3.711 6.687 1.430 1.00 1.00 C ATOM 469 CG2 VAL A 33 1.341 5.889 1.507 1.00 1.00 C ATOM 0 H VAL A 33 2.537 2.506 0.876 1.00 1.00 H new ATOM 0 HA VAL A 33 2.986 4.962 -0.549 1.00 1.00 H new ATOM 0 HB VAL A 33 2.996 4.983 2.493 1.00 1.00 H new ATOM 0 HG11 VAL A 33 3.479 7.387 2.233 1.00 1.00 H new ATOM 0 HG12 VAL A 33 4.751 6.373 1.512 1.00 1.00 H new ATOM 0 HG13 VAL A 33 3.554 7.174 0.468 1.00 1.00 H new ATOM 0 HG21 VAL A 33 1.149 6.601 2.310 1.00 1.00 H new ATOM 0 HG22 VAL A 33 1.116 6.355 0.548 1.00 1.00 H new ATOM 0 HG23 VAL A 33 0.709 5.011 1.641 1.00 1.00 H new