USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 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 Single : A 6 HIS : no HE2:sc= -1.34 K(o=-1.3,f=-2.5) USER MOD Single : A 7 ASN : amide:sc= -0.223 K(o=-0.22,f=-2.6!) USER MOD Single : A 11 ASN : amide:sc= -0.6 K(o=-0.6,f=-0.053) USER MOD Single : A 14 SER OG : rot 180:sc= -0.189 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0018 USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -6.2! (180deg=-7.78!) USER MOD Single : A 25 LYS NZ :NH3+ 155:sc= -0.0177 (180deg=-0.243) USER MOD Single : A 28 SER OG : rot -35:sc= -0.0716! USER MOD Single : A 32 SER OG : rot 180:sc= -0.772 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 6.160 -6.601 7.640 1.00 0.00 N ATOM 17 CA CYS A 3 5.675 -5.920 6.405 1.00 0.00 C ATOM 18 C CYS A 3 4.362 -5.217 6.712 1.00 0.00 C ATOM 19 O CYS A 3 4.004 -4.999 7.853 1.00 0.00 O ATOM 20 CB CYS A 3 5.431 -6.941 5.284 1.00 0.00 C ATOM 21 SG CYS A 3 6.194 -8.524 5.725 1.00 0.00 S ATOM 0 HA CYS A 3 6.431 -5.205 6.080 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.361 -7.073 5.126 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.849 -6.573 4.347 1.00 0.00 H new ATOM 26 N LEU A 4 3.650 -4.862 5.693 1.00 0.00 N ATOM 27 CA LEU A 4 2.366 -4.173 5.879 1.00 0.00 C ATOM 28 C LEU A 4 1.217 -5.195 5.810 1.00 0.00 C ATOM 29 O LEU A 4 1.059 -5.883 4.821 1.00 0.00 O ATOM 30 CB LEU A 4 2.180 -3.167 4.749 1.00 0.00 C ATOM 31 CG LEU A 4 3.098 -1.938 4.900 1.00 0.00 C ATOM 32 CD1 LEU A 4 2.539 -0.786 4.064 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.194 -1.481 6.356 1.00 0.00 C ATOM 0 H LEU A 4 3.912 -5.025 4.721 1.00 0.00 H new ATOM 0 HA LEU A 4 2.360 -3.672 6.847 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.383 -3.654 3.795 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.141 -2.840 4.725 1.00 0.00 H new ATOM 0 HG LEU A 4 4.094 -2.221 4.559 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.185 0.086 4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.497 -1.084 3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.536 -0.538 4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.850 -0.613 6.422 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.202 -1.215 6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.599 -2.289 6.965 1.00 0.00 H new ATOM 45 N PRO A 5 0.416 -5.292 6.843 1.00 0.00 N ATOM 46 CA PRO A 5 -0.738 -6.244 6.886 1.00 0.00 C ATOM 47 C PRO A 5 -1.780 -5.955 5.797 1.00 0.00 C ATOM 48 O PRO A 5 -1.906 -4.848 5.314 1.00 0.00 O ATOM 49 CB PRO A 5 -1.340 -6.048 8.287 1.00 0.00 C ATOM 50 CG PRO A 5 -0.269 -5.378 9.081 1.00 0.00 C ATOM 51 CD PRO A 5 0.509 -4.518 8.092 1.00 0.00 C ATOM 0 HA PRO A 5 -0.416 -7.268 6.700 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.241 -5.437 8.247 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.622 -7.002 8.732 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.697 -4.768 9.877 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.382 -6.112 9.556 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.070 -3.526 7.987 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.544 -4.378 8.405 1.00 0.00 H new ATOM 59 N HIS A 6 -2.510 -6.959 5.397 1.00 0.00 N ATOM 60 CA HIS A 6 -3.535 -6.770 4.326 1.00 0.00 C ATOM 61 C HIS A 6 -4.481 -5.612 4.669 1.00 0.00 C ATOM 62 O HIS A 6 -4.767 -5.337 5.817 1.00 0.00 O ATOM 63 CB HIS A 6 -4.363 -8.052 4.180 1.00 0.00 C ATOM 64 CG HIS A 6 -5.076 -8.043 2.852 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.441 -8.277 2.745 1.00 0.00 N ATOM 66 CD2 HIS A 6 -4.630 -7.835 1.569 1.00 0.00 C ATOM 67 CE1 HIS A 6 -6.765 -8.206 1.440 1.00 0.00 C ATOM 68 NE2 HIS A 6 -5.698 -7.941 0.684 1.00 0.00 N ATOM 0 H HIS A 6 -2.442 -7.907 5.766 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.016 -6.541 3.395 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.715 -8.926 4.251 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.086 -8.125 4.992 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -7.082 -8.468 3.515 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.608 -7.622 1.291 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.764 -8.346 1.054 1.00 0.00 H new ATOM 76 N ASN A 7 -4.982 -4.957 3.656 1.00 0.00 N ATOM 77 CA ASN A 7 -5.945 -3.829 3.841 1.00 0.00 C ATOM 78 C ASN A 7 -5.442 -2.818 4.882 1.00 0.00 C ATOM 79 O ASN A 7 -6.213 -2.066 5.443 1.00 0.00 O ATOM 80 CB ASN A 7 -7.305 -4.393 4.279 1.00 0.00 C ATOM 81 CG ASN A 7 -8.434 -3.509 3.738 1.00 0.00 C ATOM 82 OD1 ASN A 7 -8.265 -2.819 2.753 1.00 0.00 O ATOM 83 ND2 ASN A 7 -9.590 -3.504 4.343 1.00 0.00 N ATOM 0 H ASN A 7 -4.759 -5.162 2.682 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.043 -3.304 2.891 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.421 -5.412 3.911 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.356 -4.439 5.367 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.349 -2.922 3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.735 -4.082 5.171 1.00 0.00 H new ATOM 90 N ARG A 8 -4.161 -2.768 5.127 1.00 0.00 N ATOM 91 CA ARG A 8 -3.634 -1.776 6.112 1.00 0.00 C ATOM 92 C ARG A 8 -3.186 -0.539 5.330 1.00 0.00 C ATOM 93 O ARG A 8 -2.979 -0.602 4.136 1.00 0.00 O ATOM 94 CB ARG A 8 -2.437 -2.377 6.875 1.00 0.00 C ATOM 95 CG ARG A 8 -2.319 -1.756 8.280 1.00 0.00 C ATOM 96 CD ARG A 8 -1.319 -0.594 8.259 1.00 0.00 C ATOM 97 NE ARG A 8 0.077 -1.123 8.280 1.00 0.00 N ATOM 98 CZ ARG A 8 0.716 -1.256 9.416 1.00 0.00 C ATOM 99 NH1 ARG A 8 0.121 -0.979 10.544 1.00 0.00 N ATOM 100 NH2 ARG A 8 1.953 -1.674 9.418 1.00 0.00 N ATOM 0 H ARG A 8 -3.459 -3.366 4.692 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.404 -1.512 6.837 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.558 -3.457 6.958 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.518 -2.201 6.316 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.294 -1.401 8.612 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.995 -2.512 8.995 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.473 0.014 7.367 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.484 0.055 9.119 1.00 0.00 H new ATOM 0 HE ARG A 8 0.535 -1.382 7.406 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.847 -0.657 10.544 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.624 -1.085 11.425 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.418 -1.895 8.538 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.454 -1.779 10.300 1.00 0.00 H new ATOM 114 N PHE A 9 -3.018 0.581 5.978 1.00 0.00 N ATOM 115 CA PHE A 9 -2.566 1.791 5.233 1.00 0.00 C ATOM 116 C PHE A 9 -1.223 1.488 4.576 1.00 0.00 C ATOM 117 O PHE A 9 -0.335 0.921 5.179 1.00 0.00 O ATOM 118 CB PHE A 9 -2.412 2.977 6.200 1.00 0.00 C ATOM 119 CG PHE A 9 -3.523 3.982 5.972 1.00 0.00 C ATOM 120 CD1 PHE A 9 -3.547 4.731 4.788 1.00 0.00 C ATOM 121 CD2 PHE A 9 -4.513 4.178 6.943 1.00 0.00 C ATOM 122 CE1 PHE A 9 -4.557 5.673 4.572 1.00 0.00 C ATOM 123 CE2 PHE A 9 -5.528 5.121 6.725 1.00 0.00 C ATOM 124 CZ PHE A 9 -5.549 5.869 5.540 1.00 0.00 C ATOM 0 H PHE A 9 -3.172 0.711 6.978 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.303 2.051 4.474 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.438 2.622 7.230 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.443 3.454 6.051 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.783 4.580 4.040 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.495 3.604 7.858 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.572 6.249 3.659 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.294 5.271 7.471 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.330 6.596 5.374 1.00 0.00 H new ATOM 134 N CYS A 10 -1.071 1.864 3.336 1.00 0.00 N ATOM 135 CA CYS A 10 0.211 1.604 2.628 1.00 0.00 C ATOM 136 C CYS A 10 0.468 2.727 1.638 1.00 0.00 C ATOM 137 O CYS A 10 -0.448 3.306 1.093 1.00 0.00 O ATOM 138 CB CYS A 10 0.128 0.278 1.865 1.00 0.00 C ATOM 139 SG CYS A 10 -0.858 0.495 0.358 1.00 0.00 S ATOM 0 H CYS A 10 -1.782 2.341 2.782 1.00 0.00 H new ATOM 0 HA CYS A 10 1.019 1.551 3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.129 -0.067 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.321 -0.488 2.497 1.00 0.00 H new ATOM 144 N ASN A 11 1.708 3.032 1.398 1.00 0.00 N ATOM 145 CA ASN A 11 2.036 4.111 0.435 1.00 0.00 C ATOM 146 C ASN A 11 2.752 3.501 -0.767 1.00 0.00 C ATOM 147 O ASN A 11 3.952 3.304 -0.757 1.00 0.00 O ATOM 148 CB ASN A 11 2.954 5.124 1.111 1.00 0.00 C ATOM 149 CG ASN A 11 2.155 5.955 2.117 1.00 0.00 C ATOM 150 OD1 ASN A 11 2.597 6.174 3.227 1.00 0.00 O ATOM 151 ND2 ASN A 11 0.991 6.438 1.773 1.00 0.00 N ATOM 0 H ASN A 11 2.512 2.578 1.830 1.00 0.00 H new ATOM 0 HA ASN A 11 1.123 4.608 0.107 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.770 4.608 1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.405 5.776 0.363 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.455 6.998 2.436 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.618 6.255 0.841 1.00 0.00 H new ATOM 158 N ALA A 12 2.024 3.206 -1.803 1.00 0.00 N ATOM 159 CA ALA A 12 2.651 2.614 -3.012 1.00 0.00 C ATOM 160 C ALA A 12 3.827 3.492 -3.436 1.00 0.00 C ATOM 161 O ALA A 12 4.731 3.048 -4.118 1.00 0.00 O ATOM 162 CB ALA A 12 1.618 2.568 -4.138 1.00 0.00 C ATOM 0 H ALA A 12 1.016 3.350 -1.865 1.00 0.00 H new ATOM 0 HA ALA A 12 3.002 1.605 -2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.071 2.134 -5.030 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.769 1.958 -3.829 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.276 3.579 -4.360 1.00 0.00 H new ATOM 168 N LEU A 13 3.812 4.742 -3.059 1.00 0.00 N ATOM 169 CA LEU A 13 4.916 5.652 -3.468 1.00 0.00 C ATOM 170 C LEU A 13 5.978 5.778 -2.367 1.00 0.00 C ATOM 171 O LEU A 13 7.154 5.612 -2.625 1.00 0.00 O ATOM 172 CB LEU A 13 4.343 7.042 -3.771 1.00 0.00 C ATOM 173 CG LEU A 13 5.495 8.030 -3.995 1.00 0.00 C ATOM 174 CD1 LEU A 13 6.363 7.558 -5.168 1.00 0.00 C ATOM 175 CD2 LEU A 13 4.934 9.425 -4.296 1.00 0.00 C ATOM 0 H LEU A 13 3.084 5.170 -2.487 1.00 0.00 H new ATOM 0 HA LEU A 13 5.389 5.231 -4.355 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.708 7.001 -4.656 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.717 7.378 -2.944 1.00 0.00 H new ATOM 0 HG LEU A 13 6.105 8.077 -3.093 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.180 8.263 -5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.772 6.573 -4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.755 7.503 -6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.757 10.122 -4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.317 9.383 -5.193 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.329 9.763 -3.455 1.00 0.00 H new ATOM 187 N SER A 14 5.599 6.098 -1.155 1.00 0.00 N ATOM 188 CA SER A 14 6.638 6.263 -0.086 1.00 0.00 C ATOM 189 C SER A 14 6.174 5.673 1.246 1.00 0.00 C ATOM 190 O SER A 14 5.241 6.145 1.859 1.00 0.00 O ATOM 191 CB SER A 14 6.915 7.752 0.109 1.00 0.00 C ATOM 192 OG SER A 14 7.454 8.290 -1.090 1.00 0.00 O ATOM 0 H SER A 14 4.634 6.250 -0.860 1.00 0.00 H new ATOM 0 HA SER A 14 7.537 5.734 -0.402 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.995 8.273 0.374 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.613 7.899 0.933 1.00 0.00 H new ATOM 0 HG SER A 14 7.631 9.246 -0.969 1.00 0.00 H new ATOM 198 N GLY A 15 6.853 4.660 1.708 1.00 0.00 N ATOM 199 CA GLY A 15 6.500 4.032 3.008 1.00 0.00 C ATOM 200 C GLY A 15 6.977 2.581 2.995 1.00 0.00 C ATOM 201 O GLY A 15 7.603 2.137 2.053 1.00 0.00 O ATOM 0 H GLY A 15 7.649 4.236 1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.966 4.576 3.830 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.423 4.074 3.168 1.00 0.00 H new ATOM 205 N PRO A 16 6.671 1.844 4.022 1.00 0.00 N ATOM 206 CA PRO A 16 7.058 0.412 4.122 1.00 0.00 C ATOM 207 C PRO A 16 6.510 -0.391 2.946 1.00 0.00 C ATOM 208 O PRO A 16 5.671 0.074 2.201 1.00 0.00 O ATOM 209 CB PRO A 16 6.438 -0.065 5.435 1.00 0.00 C ATOM 210 CG PRO A 16 6.170 1.172 6.218 1.00 0.00 C ATOM 211 CD PRO A 16 5.925 2.291 5.204 1.00 0.00 C ATOM 0 HA PRO A 16 8.140 0.280 4.100 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.519 -0.623 5.256 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.115 -0.730 5.971 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.303 1.040 6.865 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.015 1.412 6.863 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.864 2.413 4.988 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.288 3.252 5.569 1.00 0.00 H new ATOM 219 N ARG A 17 7.001 -1.577 2.759 1.00 0.00 N ATOM 220 CA ARG A 17 6.543 -2.404 1.619 1.00 0.00 C ATOM 221 C ARG A 17 5.665 -3.560 2.101 1.00 0.00 C ATOM 222 O ARG A 17 5.925 -4.181 3.115 1.00 0.00 O ATOM 223 CB ARG A 17 7.752 -2.947 0.872 1.00 0.00 C ATOM 224 CG ARG A 17 7.378 -3.234 -0.586 1.00 0.00 C ATOM 225 CD ARG A 17 8.624 -3.682 -1.349 1.00 0.00 C ATOM 226 NE ARG A 17 9.639 -2.593 -1.304 1.00 0.00 N ATOM 227 CZ ARG A 17 10.762 -2.717 -1.954 1.00 0.00 C ATOM 228 NH1 ARG A 17 10.957 -3.750 -2.728 1.00 0.00 N ATOM 229 NH2 ARG A 17 11.683 -1.800 -1.841 1.00 0.00 N ATOM 0 H ARG A 17 7.707 -2.013 3.353 1.00 0.00 H new ATOM 0 HA ARG A 17 5.947 -1.781 0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.569 -2.226 0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.107 -3.859 1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.612 -4.008 -0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.956 -2.341 -1.048 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.029 -4.592 -0.907 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.369 -3.916 -2.383 1.00 0.00 H new ATOM 0 HE ARG A 17 9.455 -1.748 -0.763 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.231 -4.460 -2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.836 -3.847 -3.237 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.524 -0.988 -1.245 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.562 -1.895 -2.349 1.00 0.00 H new ATOM 243 N CYS A 18 4.624 -3.848 1.370 1.00 0.00 N ATOM 244 CA CYS A 18 3.710 -4.943 1.736 1.00 0.00 C ATOM 245 C CYS A 18 4.395 -6.282 1.494 1.00 0.00 C ATOM 246 O CYS A 18 5.282 -6.399 0.669 1.00 0.00 O ATOM 247 CB CYS A 18 2.498 -4.856 0.830 1.00 0.00 C ATOM 248 SG CYS A 18 1.899 -3.150 0.655 1.00 0.00 S ATOM 0 H CYS A 18 4.371 -3.352 0.515 1.00 0.00 H new ATOM 0 HA CYS A 18 3.427 -4.862 2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.751 -5.254 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.700 -5.481 1.231 1.00 0.00 H new ATOM 253 N CYS A 19 3.992 -7.296 2.204 1.00 0.00 N ATOM 254 CA CYS A 19 4.630 -8.627 2.005 1.00 0.00 C ATOM 255 C CYS A 19 3.888 -9.415 0.923 1.00 0.00 C ATOM 256 O CYS A 19 3.137 -8.876 0.130 1.00 0.00 O ATOM 257 CB CYS A 19 4.606 -9.418 3.316 1.00 0.00 C ATOM 258 SG CYS A 19 6.287 -9.536 3.983 1.00 0.00 S ATOM 0 H CYS A 19 3.255 -7.263 2.908 1.00 0.00 H new ATOM 0 HA CYS A 19 5.662 -8.474 1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.951 -8.928 4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.201 -10.415 3.144 1.00 0.00 H new ATOM 263 N SER A 20 4.108 -10.698 0.894 1.00 0.00 N ATOM 264 CA SER A 20 3.450 -11.559 -0.127 1.00 0.00 C ATOM 265 C SER A 20 1.957 -11.649 0.153 1.00 0.00 C ATOM 266 O SER A 20 1.517 -11.582 1.284 1.00 0.00 O ATOM 267 CB SER A 20 4.053 -12.959 -0.073 1.00 0.00 C ATOM 268 OG SER A 20 4.057 -13.418 1.272 1.00 0.00 O ATOM 0 H SER A 20 4.722 -11.193 1.541 1.00 0.00 H new ATOM 0 HA SER A 20 3.607 -11.124 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.477 -13.640 -0.700 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.069 -12.945 -0.467 1.00 0.00 H new ATOM 0 HG SER A 20 4.442 -14.318 1.309 1.00 0.00 H new ATOM 274 N GLY A 21 1.176 -11.804 -0.875 1.00 0.00 N ATOM 275 CA GLY A 21 -0.293 -11.899 -0.688 1.00 0.00 C ATOM 276 C GLY A 21 -0.860 -10.495 -0.490 1.00 0.00 C ATOM 277 O GLY A 21 -2.057 -10.295 -0.520 1.00 0.00 O ATOM 0 H GLY A 21 1.494 -11.869 -1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.753 -12.372 -1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.523 -12.523 0.175 1.00 0.00 H new ATOM 281 N LEU A 22 -0.012 -9.518 -0.282 1.00 0.00 N ATOM 282 CA LEU A 22 -0.521 -8.128 -0.075 1.00 0.00 C ATOM 283 C LEU A 22 0.137 -7.191 -1.095 1.00 0.00 C ATOM 284 O LEU A 22 1.328 -7.256 -1.325 1.00 0.00 O ATOM 285 CB LEU A 22 -0.161 -7.647 1.337 1.00 0.00 C ATOM 286 CG LEU A 22 -0.005 -8.837 2.297 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.686 -8.371 3.582 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.378 -9.401 2.653 1.00 0.00 C ATOM 0 H LEU A 22 1.002 -9.622 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.604 -8.122 -0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.767 -7.076 1.306 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.937 -6.976 1.706 1.00 0.00 H new ATOM 0 HG LEU A 22 0.593 -9.608 1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.796 -9.215 4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.670 -7.968 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.084 -7.597 4.059 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.260 -10.244 3.334 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.976 -8.627 3.135 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.881 -9.735 1.745 1.00 0.00 H new ATOM 300 N LYS A 23 -0.625 -6.308 -1.690 1.00 0.00 N ATOM 301 CA LYS A 23 -0.046 -5.347 -2.683 1.00 0.00 C ATOM 302 C LYS A 23 -0.594 -3.945 -2.406 1.00 0.00 C ATOM 303 O LYS A 23 -1.781 -3.753 -2.255 1.00 0.00 O ATOM 304 CB LYS A 23 -0.439 -5.772 -4.097 1.00 0.00 C ATOM 305 CG LYS A 23 0.525 -6.820 -4.698 1.00 0.00 C ATOM 306 CD LYS A 23 2.012 -6.541 -4.382 1.00 0.00 C ATOM 307 CE LYS A 23 2.466 -5.151 -4.885 1.00 0.00 C ATOM 308 NZ LYS A 23 1.334 -4.401 -5.490 1.00 0.00 N ATOM 0 H LYS A 23 -1.628 -6.210 -1.531 1.00 0.00 H new ATOM 0 HA LYS A 23 1.040 -5.343 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.449 -6.182 -4.081 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.462 -4.894 -4.742 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.260 -7.807 -4.318 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.390 -6.848 -5.779 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.171 -6.606 -3.306 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.630 -7.312 -4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.882 -4.579 -4.055 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.261 -5.270 -5.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.702 -3.589 -6.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.806 -5.027 -6.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.701 -4.062 -4.738 1.00 0.00 H new ATOM 322 N CYS A 24 0.260 -2.964 -2.345 1.00 0.00 N ATOM 323 CA CYS A 24 -0.216 -1.579 -2.070 1.00 0.00 C ATOM 324 C CYS A 24 -0.976 -1.042 -3.283 1.00 0.00 C ATOM 325 O CYS A 24 -0.401 -0.494 -4.203 1.00 0.00 O ATOM 326 CB CYS A 24 0.998 -0.689 -1.756 1.00 0.00 C ATOM 327 SG CYS A 24 0.474 0.921 -1.103 1.00 0.00 S ATOM 0 H CYS A 24 1.267 -3.060 -2.473 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.892 -1.580 -1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.641 -1.188 -1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.590 -0.544 -2.660 1.00 0.00 H new ATOM 332 N LYS A 25 -2.275 -1.193 -3.278 1.00 0.00 N ATOM 333 CA LYS A 25 -3.095 -0.692 -4.415 1.00 0.00 C ATOM 334 C LYS A 25 -3.453 0.771 -4.153 1.00 0.00 C ATOM 335 O LYS A 25 -3.887 1.131 -3.075 1.00 0.00 O ATOM 336 CB LYS A 25 -4.357 -1.535 -4.546 1.00 0.00 C ATOM 337 CG LYS A 25 -4.832 -1.548 -6.005 1.00 0.00 C ATOM 338 CD LYS A 25 -5.989 -2.547 -6.179 1.00 0.00 C ATOM 339 CE LYS A 25 -7.321 -1.794 -6.234 1.00 0.00 C ATOM 340 NZ LYS A 25 -7.429 -1.056 -7.525 1.00 0.00 N ATOM 0 H LYS A 25 -2.803 -1.644 -2.531 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.534 -0.766 -5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.160 -2.553 -4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.141 -1.133 -3.904 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.157 -0.550 -6.298 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.006 -1.820 -6.662 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.849 -3.124 -7.093 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.996 -3.257 -5.352 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.150 -2.495 -6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.390 -1.097 -5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.432 -0.908 -7.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.954 -0.135 -7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.977 -1.610 -8.280 1.00 0.00 H new ATOM 354 N GLU A 26 -3.247 1.619 -5.122 1.00 0.00 N ATOM 355 CA GLU A 26 -3.535 3.058 -4.931 1.00 0.00 C ATOM 356 C GLU A 26 -4.963 3.363 -5.378 1.00 0.00 C ATOM 357 O GLU A 26 -5.351 3.068 -6.491 1.00 0.00 O ATOM 358 CB GLU A 26 -2.548 3.894 -5.762 1.00 0.00 C ATOM 359 CG GLU A 26 -1.287 3.074 -6.041 1.00 0.00 C ATOM 360 CD GLU A 26 -0.223 3.965 -6.681 1.00 0.00 C ATOM 361 OE1 GLU A 26 -0.395 5.173 -6.656 1.00 0.00 O ATOM 362 OE2 GLU A 26 0.746 3.425 -7.191 1.00 0.00 O ATOM 0 H GLU A 26 -2.888 1.369 -6.044 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.427 3.309 -3.876 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.012 4.196 -6.701 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.289 4.807 -5.226 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.907 2.647 -5.113 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.523 2.240 -6.703 1.00 0.00 H new ATOM 369 N LEU A 27 -5.747 3.960 -4.524 1.00 0.00 N ATOM 370 CA LEU A 27 -7.146 4.290 -4.904 1.00 0.00 C ATOM 371 C LEU A 27 -7.270 5.798 -5.136 1.00 0.00 C ATOM 372 O LEU A 27 -8.141 6.252 -5.850 1.00 0.00 O ATOM 373 CB LEU A 27 -8.084 3.854 -3.782 1.00 0.00 C ATOM 374 CG LEU A 27 -9.098 2.805 -4.282 1.00 0.00 C ATOM 375 CD1 LEU A 27 -8.594 1.398 -3.943 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.452 3.039 -3.605 1.00 0.00 C ATOM 0 H LEU A 27 -5.478 4.233 -3.579 1.00 0.00 H new ATOM 0 HA LEU A 27 -7.414 3.768 -5.822 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.503 3.439 -2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.616 4.721 -3.391 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.210 2.898 -5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.312 0.659 -4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.632 1.230 -4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.479 1.303 -2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.169 2.298 -3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.339 2.948 -2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.813 4.038 -3.849 1.00 0.00 H new ATOM 388 N SER A 28 -6.405 6.581 -4.545 1.00 0.00 N ATOM 389 CA SER A 28 -6.482 8.061 -4.736 1.00 0.00 C ATOM 390 C SER A 28 -5.233 8.726 -4.153 1.00 0.00 C ATOM 391 O SER A 28 -4.172 8.139 -4.089 1.00 0.00 O ATOM 392 CB SER A 28 -7.717 8.612 -4.023 1.00 0.00 C ATOM 393 OG SER A 28 -8.849 7.816 -4.348 1.00 0.00 O ATOM 0 H SER A 28 -5.650 6.261 -3.939 1.00 0.00 H new ATOM 0 HA SER A 28 -6.547 8.275 -5.803 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.557 8.612 -2.945 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.890 9.646 -4.320 1.00 0.00 H new ATOM 0 HG SER A 28 -8.777 7.509 -5.276 1.00 0.00 H new ATOM 399 N ILE A 29 -5.359 9.960 -3.737 1.00 0.00 N ATOM 400 CA ILE A 29 -4.192 10.691 -3.167 1.00 0.00 C ATOM 401 C ILE A 29 -3.724 10.028 -1.864 1.00 0.00 C ATOM 402 O ILE A 29 -2.544 9.825 -1.659 1.00 0.00 O ATOM 403 CB ILE A 29 -4.609 12.154 -2.925 1.00 0.00 C ATOM 404 CG1 ILE A 29 -3.707 12.814 -1.867 1.00 0.00 C ATOM 405 CG2 ILE A 29 -6.071 12.206 -2.462 1.00 0.00 C ATOM 406 CD1 ILE A 29 -2.248 12.812 -2.339 1.00 0.00 C ATOM 0 H ILE A 29 -6.227 10.495 -3.769 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.355 10.660 -3.864 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.501 12.702 -3.861 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.036 13.837 -1.685 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.792 12.279 -0.921 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.362 13.243 -2.292 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.711 11.770 -3.229 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.180 11.642 -1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.620 13.282 -1.582 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.918 11.785 -2.498 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.167 13.368 -3.273 1.00 0.00 H new ATOM 418 N TRP A 30 -4.624 9.682 -0.985 1.00 0.00 N ATOM 419 CA TRP A 30 -4.198 9.027 0.290 1.00 0.00 C ATOM 420 C TRP A 30 -5.144 7.885 0.654 1.00 0.00 C ATOM 421 O TRP A 30 -5.594 7.770 1.777 1.00 0.00 O ATOM 422 CB TRP A 30 -4.157 10.055 1.420 1.00 0.00 C ATOM 423 CG TRP A 30 -5.502 10.681 1.688 1.00 0.00 C ATOM 424 CD1 TRP A 30 -5.700 11.604 2.657 1.00 0.00 C ATOM 425 CD2 TRP A 30 -6.819 10.486 1.044 1.00 0.00 C ATOM 426 NE1 TRP A 30 -7.022 11.988 2.662 1.00 0.00 N ATOM 427 CE2 TRP A 30 -7.752 11.336 1.696 1.00 0.00 C ATOM 428 CE3 TRP A 30 -7.305 9.679 -0.016 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -9.093 11.386 1.319 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -8.659 9.733 -0.392 1.00 0.00 C ATOM 431 CH2 TRP A 30 -9.549 10.583 0.273 1.00 0.00 C ATOM 0 H TRP A 30 -5.629 9.822 -1.090 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.199 8.614 0.148 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.797 9.574 2.330 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.441 10.837 1.168 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.939 11.981 3.324 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -7.414 12.675 3.306 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -6.630 9.018 -0.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -9.777 12.044 1.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -9.015 9.113 -1.201 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -10.587 10.618 -0.023 1.00 0.00 H new ATOM 442 N ASP A 31 -5.439 7.032 -0.290 1.00 0.00 N ATOM 443 CA ASP A 31 -6.350 5.883 -0.015 1.00 0.00 C ATOM 444 C ASP A 31 -5.698 4.609 -0.525 1.00 0.00 C ATOM 445 O ASP A 31 -6.342 3.738 -1.072 1.00 0.00 O ATOM 446 CB ASP A 31 -7.684 6.094 -0.731 1.00 0.00 C ATOM 447 CG ASP A 31 -8.677 5.021 -0.282 1.00 0.00 C ATOM 448 OD1 ASP A 31 -9.111 5.078 0.857 1.00 0.00 O ATOM 449 OD2 ASP A 31 -8.985 4.159 -1.085 1.00 0.00 O ATOM 0 H ASP A 31 -5.086 7.082 -1.246 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.531 5.807 1.057 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.077 7.086 -0.506 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.542 6.045 -1.811 1.00 0.00 H new ATOM 454 N SER A 32 -4.421 4.498 -0.349 1.00 0.00 N ATOM 455 CA SER A 32 -3.706 3.281 -0.825 1.00 0.00 C ATOM 456 C SER A 32 -3.535 2.306 0.343 1.00 0.00 C ATOM 457 O SER A 32 -3.200 2.696 1.444 1.00 0.00 O ATOM 458 CB SER A 32 -2.333 3.684 -1.367 1.00 0.00 C ATOM 459 OG SER A 32 -2.492 4.704 -2.344 1.00 0.00 O ATOM 0 H SER A 32 -3.833 5.197 0.105 1.00 0.00 H new ATOM 0 HA SER A 32 -4.281 2.799 -1.616 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.699 4.039 -0.555 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.835 2.819 -1.806 1.00 0.00 H new ATOM 0 HG SER A 32 -1.613 4.965 -2.691 1.00 0.00 H new ATOM 465 N ARG A 33 -3.769 1.037 0.116 1.00 0.00 N ATOM 466 CA ARG A 33 -3.624 0.038 1.219 1.00 0.00 C ATOM 467 C ARG A 33 -3.019 -1.261 0.678 1.00 0.00 C ATOM 468 O ARG A 33 -3.292 -1.662 -0.437 1.00 0.00 O ATOM 469 CB ARG A 33 -5.006 -0.256 1.813 1.00 0.00 C ATOM 470 CG ARG A 33 -5.496 0.959 2.602 1.00 0.00 C ATOM 471 CD ARG A 33 -6.897 0.692 3.151 1.00 0.00 C ATOM 472 NE ARG A 33 -7.874 0.680 2.029 1.00 0.00 N ATOM 473 CZ ARG A 33 -8.239 1.806 1.476 1.00 0.00 C ATOM 474 NH1 ARG A 33 -7.742 2.935 1.903 1.00 0.00 N ATOM 475 NH2 ARG A 33 -9.100 1.803 0.496 1.00 0.00 N ATOM 0 H ARG A 33 -4.054 0.650 -0.784 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.965 0.444 1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.712 -0.494 1.017 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.955 -1.128 2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.809 1.173 3.421 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.509 1.839 1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.918 -0.263 3.676 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.168 1.460 3.875 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.257 -0.204 1.693 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.068 2.938 2.669 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.027 3.814 1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.489 0.921 0.161 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.385 2.682 0.065 1.00 0.00 H new ATOM 489 N CYS A 34 -2.214 -1.937 1.463 1.00 0.00 N ATOM 490 CA CYS A 34 -1.627 -3.219 0.978 1.00 0.00 C ATOM 491 C CYS A 34 -2.773 -4.164 0.663 1.00 0.00 C ATOM 492 O CYS A 34 -3.471 -4.639 1.537 1.00 0.00 O ATOM 493 CB CYS A 34 -0.728 -3.837 2.046 1.00 0.00 C ATOM 494 SG CYS A 34 0.748 -2.812 2.279 1.00 0.00 S ATOM 0 H CYS A 34 -1.943 -1.659 2.406 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.020 -3.037 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.273 -3.924 2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.438 -4.845 1.751 1.00 0.00 H new ATOM 499 N LEU A 35 -2.982 -4.413 -0.589 1.00 0.00 N ATOM 500 CA LEU A 35 -4.104 -5.307 -1.002 1.00 0.00 C ATOM 501 C LEU A 35 -3.665 -6.162 -2.193 1.00 0.00 C ATOM 502 O LEU A 35 -3.756 -5.742 -3.331 1.00 0.00 O ATOM 503 CB LEU A 35 -5.310 -4.441 -1.404 1.00 0.00 C ATOM 504 CG LEU A 35 -6.621 -5.188 -1.119 1.00 0.00 C ATOM 505 CD1 LEU A 35 -7.006 -5.024 0.355 1.00 0.00 C ATOM 506 CD2 LEU A 35 -7.735 -4.610 -1.997 1.00 0.00 C ATOM 0 H LEU A 35 -2.425 -4.037 -1.356 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.380 -5.961 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.292 -3.501 -0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.249 -4.190 -2.463 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.485 -6.247 -1.340 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.937 -5.557 0.549 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.216 -5.432 0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.139 -3.966 0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.667 -5.138 -1.797 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.863 -3.551 -1.772 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.469 -4.729 -3.047 1.00 0.00 H new