USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 13 ASN : amide:sc= 0 X(o=0,f=0.1) USER MOD Set 1.2: A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.588 K(o=-0.59,f=-5.5!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 10.560 2.335 2.591 1.00 0.00 N ATOM 19 CA CYS A 2 9.188 1.886 2.200 1.00 0.00 C ATOM 20 C CYS A 2 8.242 1.912 3.409 1.00 0.00 C ATOM 21 O CYS A 2 8.668 1.994 4.546 1.00 0.00 O ATOM 22 CB CYS A 2 9.364 0.455 1.679 1.00 0.00 C ATOM 23 SG CYS A 2 9.722 -0.663 3.060 1.00 0.00 S ATOM 0 HA CYS A 2 8.747 2.540 1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.460 0.132 1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.175 0.420 0.952 1.00 0.00 H new ATOM 28 N LEU A 3 6.957 1.841 3.159 1.00 0.00 N ATOM 29 CA LEU A 3 5.961 1.862 4.273 1.00 0.00 C ATOM 30 C LEU A 3 5.472 0.441 4.577 1.00 0.00 C ATOM 31 O LEU A 3 5.598 -0.456 3.764 1.00 0.00 O ATOM 32 CB LEU A 3 4.803 2.724 3.757 1.00 0.00 C ATOM 33 CG LEU A 3 5.261 4.178 3.614 1.00 0.00 C ATOM 34 CD1 LEU A 3 4.263 4.942 2.741 1.00 0.00 C ATOM 35 CD2 LEU A 3 5.329 4.829 4.999 1.00 0.00 C ATOM 0 H LEU A 3 6.554 1.769 2.225 1.00 0.00 H new ATOM 0 HA LEU A 3 6.387 2.257 5.195 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.457 2.346 2.795 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.959 2.665 4.445 1.00 0.00 H new ATOM 0 HG LEU A 3 6.247 4.206 3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.588 5.977 2.638 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.212 4.478 1.756 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.278 4.915 3.206 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.655 5.864 4.899 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.343 4.802 5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.038 4.284 5.623 1.00 0.00 H new ATOM 47 N GLY A 4 4.911 0.233 5.743 1.00 0.00 N ATOM 48 CA GLY A 4 4.408 -1.125 6.106 1.00 0.00 C ATOM 49 C GLY A 4 2.877 -1.111 6.155 1.00 0.00 C ATOM 50 O GLY A 4 2.234 -0.281 5.537 1.00 0.00 O ATOM 0 H GLY A 4 4.780 0.947 6.459 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.752 -1.858 5.376 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.810 -1.426 7.073 1.00 0.00 H new ATOM 54 N PHE A 5 2.291 -2.023 6.889 1.00 0.00 N ATOM 55 CA PHE A 5 0.800 -2.069 6.989 1.00 0.00 C ATOM 56 C PHE A 5 0.316 -1.087 8.062 1.00 0.00 C ATOM 57 O PHE A 5 0.907 -0.970 9.120 1.00 0.00 O ATOM 58 CB PHE A 5 0.470 -3.515 7.380 1.00 0.00 C ATOM 59 CG PHE A 5 -1.014 -3.650 7.638 1.00 0.00 C ATOM 60 CD1 PHE A 5 -1.913 -3.689 6.565 1.00 0.00 C ATOM 61 CD2 PHE A 5 -1.488 -3.736 8.953 1.00 0.00 C ATOM 62 CE1 PHE A 5 -3.286 -3.812 6.808 1.00 0.00 C ATOM 63 CE2 PHE A 5 -2.860 -3.860 9.195 1.00 0.00 C ATOM 64 CZ PHE A 5 -3.759 -3.897 8.123 1.00 0.00 C ATOM 0 H PHE A 5 2.782 -2.739 7.424 1.00 0.00 H new ATOM 0 HA PHE A 5 0.311 -1.784 6.057 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.773 -4.195 6.584 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.031 -3.797 8.271 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.547 -3.624 5.551 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.794 -3.707 9.780 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.980 -3.841 5.981 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.226 -3.927 10.209 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.818 -3.991 8.310 1.00 0.00 H new ATOM 74 N GLY A 6 -0.752 -0.377 7.792 1.00 0.00 N ATOM 75 CA GLY A 6 -1.278 0.604 8.787 1.00 0.00 C ATOM 76 C GLY A 6 -0.989 2.028 8.301 1.00 0.00 C ATOM 77 O GLY A 6 -1.835 2.899 8.379 1.00 0.00 O ATOM 0 H GLY A 6 -1.282 -0.436 6.923 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.351 0.464 8.920 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.812 0.438 9.759 1.00 0.00 H new ATOM 81 N LYS A 7 0.200 2.268 7.799 1.00 0.00 N ATOM 82 CA LYS A 7 0.551 3.636 7.304 1.00 0.00 C ATOM 83 C LYS A 7 -0.282 3.983 6.064 1.00 0.00 C ATOM 84 O LYS A 7 -0.531 3.144 5.218 1.00 0.00 O ATOM 85 CB LYS A 7 2.041 3.572 6.950 1.00 0.00 C ATOM 86 CG LYS A 7 2.804 4.634 7.747 1.00 0.00 C ATOM 87 CD LYS A 7 2.617 6.007 7.091 1.00 0.00 C ATOM 88 CE LYS A 7 1.673 6.862 7.945 1.00 0.00 C ATOM 89 NZ LYS A 7 2.558 7.595 8.895 1.00 0.00 N ATOM 0 H LYS A 7 0.942 1.574 7.711 1.00 0.00 H new ATOM 0 HA LYS A 7 0.346 4.404 8.050 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.436 2.581 7.174 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.179 3.736 5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.443 4.660 8.775 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.863 4.381 7.787 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.581 6.505 6.987 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.209 5.889 6.087 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.101 7.554 7.327 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.953 6.241 8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.979 8.201 9.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.085 6.912 9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.228 8.184 8.361 1.00 0.00 H new ATOM 103 N GLY A 8 -0.718 5.215 5.958 1.00 0.00 N ATOM 104 CA GLY A 8 -1.542 5.626 4.782 1.00 0.00 C ATOM 105 C GLY A 8 -0.632 6.007 3.610 1.00 0.00 C ATOM 106 O GLY A 8 0.404 6.620 3.789 1.00 0.00 O ATOM 0 H GLY A 8 -0.537 5.954 6.638 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.204 4.811 4.489 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.176 6.471 5.050 1.00 0.00 H new ATOM 110 N CYS A 9 -1.020 5.652 2.410 1.00 0.00 N ATOM 111 CA CYS A 9 -0.194 5.991 1.211 1.00 0.00 C ATOM 112 C CYS A 9 -1.099 6.166 -0.014 1.00 0.00 C ATOM 113 O CYS A 9 -2.147 5.553 -0.115 1.00 0.00 O ATOM 114 CB CYS A 9 0.756 4.802 1.021 1.00 0.00 C ATOM 115 SG CYS A 9 -0.198 3.287 0.749 1.00 0.00 S ATOM 0 H CYS A 9 -1.878 5.139 2.209 1.00 0.00 H new ATOM 0 HA CYS A 9 0.356 6.924 1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.415 4.984 0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.391 4.689 1.899 1.00 0.00 H new ATOM 120 N ASN A 10 -0.703 7.000 -0.943 1.00 0.00 N ATOM 121 CA ASN A 10 -1.541 7.219 -2.163 1.00 0.00 C ATOM 122 C ASN A 10 -1.232 6.158 -3.234 1.00 0.00 C ATOM 123 O ASN A 10 -0.135 5.631 -3.287 1.00 0.00 O ATOM 124 CB ASN A 10 -1.184 8.630 -2.656 1.00 0.00 C ATOM 125 CG ASN A 10 0.234 8.664 -3.247 1.00 0.00 C ATOM 126 OD1 ASN A 10 1.136 8.016 -2.751 1.00 0.00 O ATOM 127 ND2 ASN A 10 0.469 9.410 -4.292 1.00 0.00 N ATOM 0 H ASN A 10 0.163 7.538 -0.910 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.606 7.131 -1.947 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.904 8.949 -3.410 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.254 9.337 -1.829 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.407 9.448 -4.691 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.285 9.954 -4.710 1.00 0.00 H new ATOM 134 N PRO A 11 -2.223 5.875 -4.050 1.00 0.00 N ATOM 135 CA PRO A 11 -2.065 4.861 -5.128 1.00 0.00 C ATOM 136 C PRO A 11 -1.164 5.383 -6.261 1.00 0.00 C ATOM 137 O PRO A 11 -0.437 4.624 -6.874 1.00 0.00 O ATOM 138 CB PRO A 11 -3.493 4.642 -5.625 1.00 0.00 C ATOM 139 CG PRO A 11 -4.222 5.901 -5.281 1.00 0.00 C ATOM 140 CD PRO A 11 -3.570 6.464 -4.045 1.00 0.00 C ATOM 0 HA PRO A 11 -1.590 3.945 -4.776 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.513 4.456 -6.699 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.950 3.778 -5.143 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.169 6.614 -6.104 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.278 5.699 -5.102 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.529 7.553 -4.077 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.121 6.192 -3.145 1.00 0.00 H new ATOM 148 N SER A 12 -1.206 6.668 -6.544 1.00 0.00 N ATOM 149 CA SER A 12 -0.350 7.234 -7.640 1.00 0.00 C ATOM 150 C SER A 12 1.133 6.953 -7.366 1.00 0.00 C ATOM 151 O SER A 12 1.890 6.648 -8.269 1.00 0.00 O ATOM 152 CB SER A 12 -0.617 8.741 -7.629 1.00 0.00 C ATOM 153 OG SER A 12 -1.887 8.998 -8.216 1.00 0.00 O ATOM 0 H SER A 12 -1.796 7.348 -6.063 1.00 0.00 H new ATOM 0 HA SER A 12 -0.584 6.786 -8.606 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.593 9.119 -6.607 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.164 9.264 -8.181 1.00 0.00 H new ATOM 0 HG SER A 12 -2.062 9.962 -8.209 1.00 0.00 H new ATOM 159 N ASN A 13 1.546 7.046 -6.127 1.00 0.00 N ATOM 160 CA ASN A 13 2.973 6.777 -5.781 1.00 0.00 C ATOM 161 C ASN A 13 3.041 5.855 -4.559 1.00 0.00 C ATOM 162 O ASN A 13 3.441 6.260 -3.482 1.00 0.00 O ATOM 163 CB ASN A 13 3.576 8.150 -5.467 1.00 0.00 C ATOM 164 CG ASN A 13 5.105 8.056 -5.498 1.00 0.00 C ATOM 165 OD1 ASN A 13 5.727 7.760 -4.497 1.00 0.00 O ATOM 166 ND2 ASN A 13 5.741 8.298 -6.612 1.00 0.00 N ATOM 0 H ASN A 13 0.952 7.298 -5.337 1.00 0.00 H new ATOM 0 HA ASN A 13 3.514 6.281 -6.587 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.231 8.885 -6.194 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.242 8.490 -4.487 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.759 8.238 -6.641 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.220 8.547 -7.453 1.00 0.00 H new ATOM 173 N ASP A 14 2.647 4.616 -4.719 1.00 0.00 N ATOM 174 CA ASP A 14 2.686 3.661 -3.569 1.00 0.00 C ATOM 175 C ASP A 14 4.133 3.469 -3.097 1.00 0.00 C ATOM 176 O ASP A 14 5.025 3.205 -3.883 1.00 0.00 O ATOM 177 CB ASP A 14 2.092 2.346 -4.101 1.00 0.00 C ATOM 178 CG ASP A 14 2.984 1.761 -5.203 1.00 0.00 C ATOM 179 OD1 ASP A 14 2.906 2.243 -6.322 1.00 0.00 O ATOM 180 OD2 ASP A 14 3.728 0.839 -4.909 1.00 0.00 O ATOM 0 H ASP A 14 2.300 4.225 -5.595 1.00 0.00 H new ATOM 0 HA ASP A 14 2.121 4.024 -2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.993 1.629 -3.286 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.090 2.524 -4.492 1.00 0.00 H new ATOM 185 N GLN A 15 4.374 3.613 -1.819 1.00 0.00 N ATOM 186 CA GLN A 15 5.764 3.449 -1.294 1.00 0.00 C ATOM 187 C GLN A 15 5.839 2.283 -0.299 1.00 0.00 C ATOM 188 O GLN A 15 6.778 2.179 0.464 1.00 0.00 O ATOM 189 CB GLN A 15 6.081 4.775 -0.595 1.00 0.00 C ATOM 190 CG GLN A 15 6.496 5.819 -1.637 1.00 0.00 C ATOM 191 CD GLN A 15 6.416 7.218 -1.021 1.00 0.00 C ATOM 192 OE1 GLN A 15 5.466 7.941 -1.248 1.00 0.00 O ATOM 193 NE2 GLN A 15 7.382 7.634 -0.247 1.00 0.00 N ATOM 0 H GLN A 15 3.669 3.837 -1.116 1.00 0.00 H new ATOM 0 HA GLN A 15 6.475 3.222 -2.088 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.208 5.124 -0.043 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.882 4.633 0.131 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.511 5.620 -1.982 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.845 5.757 -2.509 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.180 7.028 -0.056 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.339 8.565 0.167 1.00 0.00 H new ATOM 202 N CYS A 16 4.866 1.403 -0.302 1.00 0.00 N ATOM 203 CA CYS A 16 4.896 0.247 0.645 1.00 0.00 C ATOM 204 C CYS A 16 5.939 -0.781 0.198 1.00 0.00 C ATOM 205 O CYS A 16 6.251 -0.894 -0.974 1.00 0.00 O ATOM 206 CB CYS A 16 3.492 -0.355 0.591 1.00 0.00 C ATOM 207 SG CYS A 16 2.555 0.178 2.043 1.00 0.00 S ATOM 0 H CYS A 16 4.054 1.436 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 16 5.167 0.554 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.984 -0.039 -0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.552 -1.443 0.562 1.00 0.00 H new ATOM 212 N CYS A 17 6.481 -1.532 1.125 1.00 0.00 N ATOM 213 CA CYS A 17 7.507 -2.556 0.760 1.00 0.00 C ATOM 214 C CYS A 17 6.853 -3.726 0.015 1.00 0.00 C ATOM 215 O CYS A 17 5.799 -4.206 0.393 1.00 0.00 O ATOM 216 CB CYS A 17 8.100 -3.026 2.092 1.00 0.00 C ATOM 217 SG CYS A 17 9.825 -2.490 2.205 1.00 0.00 S ATOM 0 H CYS A 17 6.257 -1.480 2.119 1.00 0.00 H new ATOM 0 HA CYS A 17 8.272 -2.150 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.525 -2.617 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.039 -4.112 2.167 1.00 0.00 H new ATOM 222 N LYS A 18 7.477 -4.184 -1.043 1.00 0.00 N ATOM 223 CA LYS A 18 6.907 -5.326 -1.829 1.00 0.00 C ATOM 224 C LYS A 18 7.100 -6.656 -1.081 1.00 0.00 C ATOM 225 O LYS A 18 6.440 -7.635 -1.375 1.00 0.00 O ATOM 226 CB LYS A 18 7.690 -5.333 -3.147 1.00 0.00 C ATOM 227 CG LYS A 18 6.716 -5.253 -4.326 1.00 0.00 C ATOM 228 CD LYS A 18 6.188 -6.653 -4.654 1.00 0.00 C ATOM 229 CE LYS A 18 6.055 -6.810 -6.173 1.00 0.00 C ATOM 230 NZ LYS A 18 7.010 -7.894 -6.541 1.00 0.00 N ATOM 0 H LYS A 18 8.359 -3.816 -1.398 1.00 0.00 H new ATOM 0 HA LYS A 18 5.835 -5.213 -1.988 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.381 -4.490 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.291 -6.240 -3.220 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.887 -4.589 -4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.217 -4.829 -5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.865 -7.410 -4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.221 -6.809 -4.176 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.035 -7.072 -6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.298 -5.880 -6.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.973 -8.056 -7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.974 -7.614 -6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.750 -8.769 -6.043 1.00 0.00 H new ATOM 244 N SER A 19 7.994 -6.699 -0.118 1.00 0.00 N ATOM 245 CA SER A 19 8.225 -7.965 0.648 1.00 0.00 C ATOM 246 C SER A 19 6.953 -8.381 1.403 1.00 0.00 C ATOM 247 O SER A 19 6.662 -9.555 1.535 1.00 0.00 O ATOM 248 CB SER A 19 9.348 -7.637 1.634 1.00 0.00 C ATOM 249 OG SER A 19 9.792 -8.835 2.258 1.00 0.00 O ATOM 0 H SER A 19 8.573 -5.910 0.169 1.00 0.00 H new ATOM 0 HA SER A 19 8.486 -8.795 -0.009 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.176 -7.157 1.113 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.993 -6.932 2.386 1.00 0.00 H new ATOM 0 HG SER A 19 10.513 -8.628 2.889 1.00 0.00 H new ATOM 255 N SER A 20 6.194 -7.429 1.894 1.00 0.00 N ATOM 256 CA SER A 20 4.940 -7.771 2.637 1.00 0.00 C ATOM 257 C SER A 20 3.717 -7.736 1.703 1.00 0.00 C ATOM 258 O SER A 20 2.590 -7.781 2.159 1.00 0.00 O ATOM 259 CB SER A 20 4.818 -6.698 3.720 1.00 0.00 C ATOM 260 OG SER A 20 5.746 -6.973 4.760 1.00 0.00 O ATOM 0 H SER A 20 6.389 -6.431 1.812 1.00 0.00 H new ATOM 0 HA SER A 20 4.979 -8.777 3.054 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.011 -5.713 3.295 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.803 -6.680 4.118 1.00 0.00 H new ATOM 0 HG SER A 20 5.672 -6.286 5.455 1.00 0.00 H new ATOM 266 N ASN A 21 3.929 -7.660 0.403 1.00 0.00 N ATOM 267 CA ASN A 21 2.783 -7.624 -0.564 1.00 0.00 C ATOM 268 C ASN A 21 1.743 -6.575 -0.135 1.00 0.00 C ATOM 269 O ASN A 21 0.555 -6.840 -0.099 1.00 0.00 O ATOM 270 CB ASN A 21 2.186 -9.037 -0.531 1.00 0.00 C ATOM 271 CG ASN A 21 1.708 -9.424 -1.934 1.00 0.00 C ATOM 272 OD1 ASN A 21 0.575 -9.171 -2.292 1.00 0.00 O ATOM 273 ND2 ASN A 21 2.529 -10.031 -2.749 1.00 0.00 N ATOM 0 H ASN A 21 4.853 -7.621 -0.028 1.00 0.00 H new ATOM 0 HA ASN A 21 3.103 -7.345 -1.568 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.932 -9.750 -0.180 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.353 -9.075 0.172 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.219 -10.292 -3.685 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.480 -10.244 -2.449 1.00 0.00 H new ATOM 280 N LEU A 22 2.188 -5.386 0.191 1.00 0.00 N ATOM 281 CA LEU A 22 1.237 -4.316 0.622 1.00 0.00 C ATOM 282 C LEU A 22 0.826 -3.457 -0.579 1.00 0.00 C ATOM 283 O LEU A 22 1.638 -3.124 -1.423 1.00 0.00 O ATOM 284 CB LEU A 22 2.012 -3.480 1.643 1.00 0.00 C ATOM 285 CG LEU A 22 1.834 -4.082 3.040 1.00 0.00 C ATOM 286 CD1 LEU A 22 3.031 -3.705 3.915 1.00 0.00 C ATOM 287 CD2 LEU A 22 0.549 -3.538 3.670 1.00 0.00 C ATOM 0 H LEU A 22 3.170 -5.111 0.177 1.00 0.00 H new ATOM 0 HA LEU A 22 0.320 -4.726 1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.069 -3.454 1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.655 -2.450 1.631 1.00 0.00 H new ATOM 0 HG LEU A 22 1.769 -5.167 2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.904 -4.133 4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.946 -4.093 3.467 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.097 -2.620 3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.422 -3.966 4.664 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.613 -2.453 3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.304 -3.807 3.047 1.00 0.00 H new ATOM 299 N VAL A 23 -0.431 -3.095 -0.656 1.00 0.00 N ATOM 300 CA VAL A 23 -0.907 -2.254 -1.800 1.00 0.00 C ATOM 301 C VAL A 23 -1.586 -0.982 -1.279 1.00 0.00 C ATOM 302 O VAL A 23 -2.312 -1.009 -0.302 1.00 0.00 O ATOM 303 CB VAL A 23 -1.910 -3.126 -2.574 1.00 0.00 C ATOM 304 CG1 VAL A 23 -1.167 -4.274 -3.262 1.00 0.00 C ATOM 305 CG2 VAL A 23 -2.963 -3.704 -1.619 1.00 0.00 C ATOM 0 H VAL A 23 -1.149 -3.345 0.024 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.082 -1.937 -2.438 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.408 -2.508 -3.321 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.879 -4.891 -3.810 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.430 -3.867 -3.955 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.662 -4.882 -2.511 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.666 -4.319 -2.181 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.471 -4.315 -0.862 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.501 -2.889 -1.134 1.00 0.00 H new ATOM 315 N CYS A 24 -1.356 0.132 -1.929 1.00 0.00 N ATOM 316 CA CYS A 24 -1.987 1.411 -1.479 1.00 0.00 C ATOM 317 C CYS A 24 -3.406 1.522 -2.044 1.00 0.00 C ATOM 318 O CYS A 24 -3.598 1.735 -3.228 1.00 0.00 O ATOM 319 CB CYS A 24 -1.092 2.521 -2.038 1.00 0.00 C ATOM 320 SG CYS A 24 0.424 2.626 -1.055 1.00 0.00 S ATOM 0 H CYS A 24 -0.758 0.211 -2.752 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.071 1.472 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.849 2.316 -3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.620 3.474 -2.015 1.00 0.00 H new ATOM 325 N SER A 25 -4.399 1.374 -1.206 1.00 0.00 N ATOM 326 CA SER A 25 -5.811 1.467 -1.685 1.00 0.00 C ATOM 327 C SER A 25 -6.179 2.924 -1.982 1.00 0.00 C ATOM 328 O SER A 25 -5.793 3.830 -1.268 1.00 0.00 O ATOM 329 CB SER A 25 -6.661 0.921 -0.534 1.00 0.00 C ATOM 330 OG SER A 25 -8.015 0.818 -0.957 1.00 0.00 O ATOM 0 H SER A 25 -4.293 1.192 -0.208 1.00 0.00 H new ATOM 0 HA SER A 25 -5.968 0.908 -2.607 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.290 -0.056 -0.224 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.588 1.579 0.332 1.00 0.00 H new ATOM 0 HG SER A 25 -8.561 0.467 -0.223 1.00 0.00 H new ATOM 336 N ARG A 26 -6.926 3.152 -3.033 1.00 0.00 N ATOM 337 CA ARG A 26 -7.329 4.550 -3.386 1.00 0.00 C ATOM 338 C ARG A 26 -8.616 4.945 -2.643 1.00 0.00 C ATOM 339 O ARG A 26 -8.873 6.113 -2.417 1.00 0.00 O ATOM 340 CB ARG A 26 -7.550 4.538 -4.906 1.00 0.00 C ATOM 341 CG ARG A 26 -8.762 3.667 -5.267 1.00 0.00 C ATOM 342 CD ARG A 26 -9.966 4.564 -5.575 1.00 0.00 C ATOM 343 NE ARG A 26 -11.138 3.641 -5.621 1.00 0.00 N ATOM 344 CZ ARG A 26 -12.350 4.126 -5.677 1.00 0.00 C ATOM 345 NH1 ARG A 26 -12.832 4.551 -6.816 1.00 0.00 N ATOM 346 NH2 ARG A 26 -13.080 4.185 -4.594 1.00 0.00 N ATOM 0 H ARG A 26 -7.275 2.430 -3.663 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.571 5.279 -3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.706 5.555 -5.265 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.659 4.157 -5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.530 3.043 -6.130 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.998 2.995 -4.442 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.095 5.327 -4.808 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.837 5.085 -6.524 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.993 2.631 -5.609 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.262 4.504 -7.660 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.778 4.930 -6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.703 3.853 -3.706 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.026 4.563 -4.637 1.00 0.00 H new ATOM 360 N ALA A 27 -9.422 3.981 -2.259 1.00 0.00 N ATOM 361 CA ALA A 27 -10.688 4.298 -1.527 1.00 0.00 C ATOM 362 C ALA A 27 -10.376 4.812 -0.119 1.00 0.00 C ATOM 363 O ALA A 27 -10.955 5.779 0.339 1.00 0.00 O ATOM 364 CB ALA A 27 -11.449 2.972 -1.455 1.00 0.00 C ATOM 0 H ALA A 27 -9.256 2.988 -2.422 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.266 5.075 -2.027 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.393 3.122 -0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -11.648 2.612 -2.464 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.849 2.237 -0.919 1.00 0.00 H new ATOM 370 N HIS A 28 -9.464 4.171 0.566 1.00 0.00 N ATOM 371 CA HIS A 28 -9.103 4.614 1.950 1.00 0.00 C ATOM 372 C HIS A 28 -7.721 5.295 1.967 1.00 0.00 C ATOM 373 O HIS A 28 -7.254 5.723 3.006 1.00 0.00 O ATOM 374 CB HIS A 28 -9.088 3.330 2.787 1.00 0.00 C ATOM 375 CG HIS A 28 -10.460 2.705 2.770 1.00 0.00 C ATOM 376 ND1 HIS A 28 -11.573 3.351 3.285 1.00 0.00 N ATOM 377 CD2 HIS A 28 -10.915 1.502 2.288 1.00 0.00 C ATOM 378 CE1 HIS A 28 -12.633 2.543 3.101 1.00 0.00 C ATOM 379 NE2 HIS A 28 -12.288 1.403 2.498 1.00 0.00 N ATOM 0 H HIS A 28 -8.951 3.357 0.227 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.809 5.347 2.339 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.353 2.631 2.388 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.791 3.554 3.812 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -10.301 0.748 1.818 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -13.640 2.787 3.404 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -12.899 0.626 2.245 1.00 0.00 H new ATOM 387 N ARG A 29 -7.071 5.406 0.822 1.00 0.00 N ATOM 388 CA ARG A 29 -5.722 6.066 0.752 1.00 0.00 C ATOM 389 C ARG A 29 -4.753 5.474 1.790 1.00 0.00 C ATOM 390 O ARG A 29 -3.962 6.182 2.388 1.00 0.00 O ATOM 391 CB ARG A 29 -5.991 7.550 1.039 1.00 0.00 C ATOM 392 CG ARG A 29 -6.026 8.330 -0.279 1.00 0.00 C ATOM 393 CD ARG A 29 -7.442 8.863 -0.521 1.00 0.00 C ATOM 394 NE ARG A 29 -7.255 10.258 -1.013 1.00 0.00 N ATOM 395 CZ ARG A 29 -7.894 10.665 -2.077 1.00 0.00 C ATOM 396 NH1 ARG A 29 -9.101 11.155 -1.966 1.00 0.00 N ATOM 397 NH2 ARG A 29 -7.326 10.579 -3.252 1.00 0.00 N ATOM 0 H ARG A 29 -7.423 5.064 -0.072 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.249 5.913 -0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.939 7.663 1.565 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.215 7.951 1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.316 9.156 -0.244 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.723 7.685 -1.104 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.972 8.255 -1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.032 8.844 0.395 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.629 10.894 -0.519 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.543 11.219 -1.049 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.601 11.473 -2.796 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.385 10.194 -3.337 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.824 10.896 -4.084 1.00 0.00 H new ATOM 411 N TRP A 30 -4.800 4.181 2.001 1.00 0.00 N ATOM 412 CA TRP A 30 -3.878 3.547 2.994 1.00 0.00 C ATOM 413 C TRP A 30 -3.338 2.217 2.450 1.00 0.00 C ATOM 414 O TRP A 30 -3.791 1.723 1.435 1.00 0.00 O ATOM 415 CB TRP A 30 -4.727 3.344 4.262 1.00 0.00 C ATOM 416 CG TRP A 30 -5.450 2.032 4.213 1.00 0.00 C ATOM 417 CD1 TRP A 30 -6.291 1.645 3.229 1.00 0.00 C ATOM 418 CD2 TRP A 30 -5.410 0.937 5.173 1.00 0.00 C ATOM 419 NE1 TRP A 30 -6.769 0.381 3.521 1.00 0.00 N ATOM 420 CE2 TRP A 30 -6.255 -0.098 4.710 1.00 0.00 C ATOM 421 CE3 TRP A 30 -4.729 0.744 6.387 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -6.419 -1.283 5.428 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -4.891 -0.448 7.113 1.00 0.00 C ATOM 424 CH2 TRP A 30 -5.734 -1.459 6.633 1.00 0.00 C ATOM 0 H TRP A 30 -5.436 3.538 1.529 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.003 4.163 3.202 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.087 3.379 5.143 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.446 4.157 4.358 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.548 2.228 2.357 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -7.421 -0.135 2.930 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.077 1.517 6.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -7.071 -2.059 5.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -4.363 -0.586 8.045 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -5.854 -2.374 7.194 1.00 0.00 H new ATOM 435 N CYS A 31 -2.371 1.637 3.115 1.00 0.00 N ATOM 436 CA CYS A 31 -1.806 0.342 2.630 1.00 0.00 C ATOM 437 C CYS A 31 -2.484 -0.839 3.334 1.00 0.00 C ATOM 438 O CYS A 31 -2.721 -0.813 4.528 1.00 0.00 O ATOM 439 CB CYS A 31 -0.315 0.394 2.969 1.00 0.00 C ATOM 440 SG CYS A 31 0.635 -0.188 1.544 1.00 0.00 S ATOM 0 H CYS A 31 -1.950 2.003 3.969 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.970 0.203 1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.023 1.412 3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.105 -0.227 3.840 1.00 0.00 H new ATOM 445 N LYS A 32 -2.797 -1.873 2.592 1.00 0.00 N ATOM 446 CA LYS A 32 -3.464 -3.070 3.194 1.00 0.00 C ATOM 447 C LYS A 32 -2.939 -4.358 2.544 1.00 0.00 C ATOM 448 O LYS A 32 -2.173 -4.320 1.599 1.00 0.00 O ATOM 449 CB LYS A 32 -4.959 -2.889 2.898 1.00 0.00 C ATOM 450 CG LYS A 32 -5.194 -2.822 1.383 1.00 0.00 C ATOM 451 CD LYS A 32 -6.499 -3.542 1.033 1.00 0.00 C ATOM 452 CE LYS A 32 -7.689 -2.629 1.348 1.00 0.00 C ATOM 453 NZ LYS A 32 -8.832 -3.552 1.603 1.00 0.00 N ATOM 0 H LYS A 32 -2.618 -1.940 1.590 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.268 -3.153 4.263 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.525 -3.717 3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -5.323 -1.977 3.371 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.242 -1.783 1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.360 -3.283 0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.505 -3.813 -0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.578 -4.469 1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.486 -2.003 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.902 -1.958 0.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.683 -2.997 1.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.007 -4.130 0.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.604 -4.173 2.405 1.00 0.00 H new ATOM 467 N TYR A 33 -3.354 -5.496 3.042 1.00 0.00 N ATOM 468 CA TYR A 33 -2.889 -6.788 2.452 1.00 0.00 C ATOM 469 C TYR A 33 -3.877 -7.260 1.379 1.00 0.00 C ATOM 470 O TYR A 33 -5.078 -7.240 1.577 1.00 0.00 O ATOM 471 CB TYR A 33 -2.848 -7.775 3.622 1.00 0.00 C ATOM 472 CG TYR A 33 -1.530 -8.512 3.610 1.00 0.00 C ATOM 473 CD1 TYR A 33 -1.374 -9.653 2.814 1.00 0.00 C ATOM 474 CD2 TYR A 33 -0.466 -8.054 4.395 1.00 0.00 C ATOM 475 CE1 TYR A 33 -0.153 -10.337 2.804 1.00 0.00 C ATOM 476 CE2 TYR A 33 0.755 -8.738 4.385 1.00 0.00 C ATOM 477 CZ TYR A 33 0.912 -9.879 3.589 1.00 0.00 C ATOM 478 OH TYR A 33 2.116 -10.553 3.579 1.00 0.00 O ATOM 0 H TYR A 33 -3.994 -5.586 3.831 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.915 -6.696 1.971 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.971 -7.243 4.565 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.674 -8.482 3.545 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.196 -10.005 2.208 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.587 -7.173 5.008 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.032 -11.218 2.191 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.576 -8.386 4.991 1.00 0.00 H new ATOM 0 HH TYR A 33 2.748 -10.103 4.178 1.00 0.00 H new