USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=5 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 Set 1.1: A 6 HIS : no HD1:sc= -1.22 K(o=-6.3,f=-10) USER MOD Set 1.2: A 7 ASN : amide:sc= -5.13! C(o=-6.3!,f=-7.4!) USER MOD Single : A 11 ASN : amide:sc= -7.05! K(o=-7.1!,f=-0.71) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= -0.0652 (180deg=-0.582) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -34:sc= -0.0778! USER MOD Single : A 32 SER OG : rot -23:sc= 0.476 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 6.201 -6.630 7.040 1.00 0.00 N ATOM 17 CA CYS A 3 5.670 -5.758 5.953 1.00 0.00 C ATOM 18 C CYS A 3 4.354 -5.151 6.408 1.00 0.00 C ATOM 19 O CYS A 3 4.039 -5.114 7.581 1.00 0.00 O ATOM 20 CB CYS A 3 5.389 -6.588 4.698 1.00 0.00 C ATOM 21 SG CYS A 3 6.783 -7.673 4.333 1.00 0.00 S ATOM 0 HA CYS A 3 6.407 -4.986 5.732 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.486 -7.182 4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.204 -5.927 3.851 1.00 0.00 H new ATOM 26 N LEU A 4 3.582 -4.692 5.477 1.00 0.00 N ATOM 27 CA LEU A 4 2.277 -4.108 5.798 1.00 0.00 C ATOM 28 C LEU A 4 1.198 -5.187 5.656 1.00 0.00 C ATOM 29 O LEU A 4 0.925 -5.647 4.565 1.00 0.00 O ATOM 30 CB LEU A 4 1.966 -2.994 4.802 1.00 0.00 C ATOM 31 CG LEU A 4 2.566 -1.627 5.200 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.645 -0.518 4.692 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.738 -1.472 6.724 1.00 0.00 C ATOM 0 H LEU A 4 3.813 -4.700 4.483 1.00 0.00 H new ATOM 0 HA LEU A 4 2.295 -3.715 6.815 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.347 -3.278 3.821 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.885 -2.894 4.707 1.00 0.00 H new ATOM 0 HG LEU A 4 3.557 -1.561 4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.058 0.452 4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.562 -0.583 3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.657 -0.632 5.139 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.163 -0.493 6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.767 -1.564 7.211 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.405 -2.249 7.096 1.00 0.00 H new ATOM 45 N PRO A 5 0.574 -5.573 6.738 1.00 0.00 N ATOM 46 CA PRO A 5 -0.509 -6.604 6.718 1.00 0.00 C ATOM 47 C PRO A 5 -1.668 -6.224 5.783 1.00 0.00 C ATOM 48 O PRO A 5 -1.967 -5.070 5.576 1.00 0.00 O ATOM 49 CB PRO A 5 -0.997 -6.652 8.172 1.00 0.00 C ATOM 50 CG PRO A 5 0.137 -6.121 8.984 1.00 0.00 C ATOM 51 CD PRO A 5 0.836 -5.090 8.106 1.00 0.00 C ATOM 0 HA PRO A 5 -0.142 -7.560 6.346 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.894 -6.048 8.306 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.251 -7.670 8.469 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.223 -5.667 9.907 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.822 -6.920 9.268 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.433 -4.089 8.263 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.904 -5.040 8.317 1.00 0.00 H new ATOM 59 N HIS A 6 -2.316 -7.200 5.211 1.00 0.00 N ATOM 60 CA HIS A 6 -3.451 -6.916 4.284 1.00 0.00 C ATOM 61 C HIS A 6 -4.306 -5.754 4.819 1.00 0.00 C ATOM 62 O HIS A 6 -4.253 -5.418 5.984 1.00 0.00 O ATOM 63 CB HIS A 6 -4.313 -8.180 4.172 1.00 0.00 C ATOM 64 CG HIS A 6 -5.585 -7.876 3.428 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.783 -7.619 4.083 1.00 0.00 N ATOM 66 CD2 HIS A 6 -5.870 -7.804 2.086 1.00 0.00 C ATOM 67 CE1 HIS A 6 -7.722 -7.408 3.142 1.00 0.00 C ATOM 68 NE2 HIS A 6 -7.217 -7.509 1.912 1.00 0.00 N ATOM 0 H HIS A 6 -2.108 -8.189 5.346 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.061 -6.633 3.306 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.758 -8.963 3.654 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.547 -8.559 5.167 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.157 -7.954 1.289 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.757 -7.185 3.357 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -7.715 -7.394 1.029 1.00 0.00 H new ATOM 76 N ASN A 7 -5.093 -5.151 3.962 1.00 0.00 N ATOM 77 CA ASN A 7 -5.983 -4.017 4.372 1.00 0.00 C ATOM 78 C ASN A 7 -5.229 -2.939 5.178 1.00 0.00 C ATOM 79 O ASN A 7 -5.844 -2.132 5.845 1.00 0.00 O ATOM 80 CB ASN A 7 -7.150 -4.557 5.210 1.00 0.00 C ATOM 81 CG ASN A 7 -6.628 -5.067 6.553 1.00 0.00 C ATOM 82 OD1 ASN A 7 -6.485 -4.310 7.492 1.00 0.00 O ATOM 83 ND2 ASN A 7 -6.325 -6.330 6.679 1.00 0.00 N ATOM 0 H ASN A 7 -5.158 -5.401 2.975 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.353 -3.547 3.461 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.889 -3.772 5.371 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.652 -5.363 4.675 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.968 -6.683 7.567 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.446 -6.965 5.890 1.00 0.00 H new ATOM 90 N ARG A 8 -3.921 -2.892 5.117 1.00 0.00 N ATOM 91 CA ARG A 8 -3.188 -1.831 5.879 1.00 0.00 C ATOM 92 C ARG A 8 -2.955 -0.616 4.980 1.00 0.00 C ATOM 93 O ARG A 8 -2.820 -0.739 3.784 1.00 0.00 O ATOM 94 CB ARG A 8 -1.825 -2.357 6.344 1.00 0.00 C ATOM 95 CG ARG A 8 -1.795 -2.533 7.874 1.00 0.00 C ATOM 96 CD ARG A 8 -0.614 -1.744 8.452 1.00 0.00 C ATOM 97 NE ARG A 8 -0.456 -2.070 9.897 1.00 0.00 N ATOM 98 CZ ARG A 8 -1.189 -1.455 10.785 1.00 0.00 C ATOM 99 NH1 ARG A 8 -2.072 -0.572 10.405 1.00 0.00 N ATOM 100 NH2 ARG A 8 -1.042 -1.725 12.055 1.00 0.00 N ATOM 0 H ARG A 8 -3.335 -3.532 4.581 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.790 -1.551 6.744 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.615 -3.311 5.860 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.040 -1.665 6.038 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.730 -2.182 8.310 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.701 -3.589 8.128 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.300 -1.989 7.911 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.781 -0.674 8.326 1.00 0.00 H new ATOM 0 HE ARG A 8 0.223 -2.772 10.192 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.190 -0.362 9.414 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.644 -0.092 11.099 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.354 -2.417 12.353 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.615 -1.244 12.748 1.00 0.00 H new ATOM 114 N PHE A 9 -2.882 0.554 5.554 1.00 0.00 N ATOM 115 CA PHE A 9 -2.633 1.774 4.734 1.00 0.00 C ATOM 116 C PHE A 9 -1.214 1.725 4.157 1.00 0.00 C ATOM 117 O PHE A 9 -0.240 1.849 4.872 1.00 0.00 O ATOM 118 CB PHE A 9 -2.788 3.019 5.622 1.00 0.00 C ATOM 119 CG PHE A 9 -4.091 3.713 5.308 1.00 0.00 C ATOM 120 CD1 PHE A 9 -4.136 4.671 4.290 1.00 0.00 C ATOM 121 CD2 PHE A 9 -5.251 3.394 6.023 1.00 0.00 C ATOM 122 CE1 PHE A 9 -5.339 5.319 3.989 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.457 4.042 5.722 1.00 0.00 C ATOM 124 CZ PHE A 9 -6.501 5.002 4.703 1.00 0.00 C ATOM 0 H PHE A 9 -2.984 0.718 6.556 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.351 1.818 3.915 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.762 2.732 6.673 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.954 3.701 5.457 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.241 4.911 3.735 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.217 2.650 6.805 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.371 6.063 3.207 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.352 3.801 6.276 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.431 5.498 4.468 1.00 0.00 H new ATOM 134 N CYS A 10 -1.093 1.550 2.866 1.00 0.00 N ATOM 135 CA CYS A 10 0.260 1.501 2.235 1.00 0.00 C ATOM 136 C CYS A 10 0.488 2.765 1.416 1.00 0.00 C ATOM 137 O CYS A 10 -0.405 3.564 1.235 1.00 0.00 O ATOM 138 CB CYS A 10 0.350 0.276 1.322 1.00 0.00 C ATOM 139 SG CYS A 10 -0.697 0.490 -0.146 1.00 0.00 S ATOM 0 H CYS A 10 -1.875 1.439 2.220 1.00 0.00 H new ATOM 0 HA CYS A 10 1.021 1.433 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.385 0.119 1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.040 -0.615 1.869 1.00 0.00 H new ATOM 144 N ASN A 11 1.677 2.945 0.912 1.00 0.00 N ATOM 145 CA ASN A 11 1.957 4.143 0.078 1.00 0.00 C ATOM 146 C ASN A 11 2.937 3.744 -1.024 1.00 0.00 C ATOM 147 O ASN A 11 4.137 3.855 -0.862 1.00 0.00 O ATOM 148 CB ASN A 11 2.590 5.253 0.922 1.00 0.00 C ATOM 149 CG ASN A 11 2.031 6.614 0.491 1.00 0.00 C ATOM 150 OD1 ASN A 11 0.835 6.773 0.353 1.00 0.00 O ATOM 151 ND2 ASN A 11 2.850 7.608 0.270 1.00 0.00 N ATOM 0 H ASN A 11 2.467 2.313 1.043 1.00 0.00 H new ATOM 0 HA ASN A 11 1.022 4.512 -0.344 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.383 5.082 1.978 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.673 5.240 0.803 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.484 8.516 -0.018 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.855 7.476 0.385 1.00 0.00 H new ATOM 158 N ALA A 12 2.457 3.285 -2.140 1.00 0.00 N ATOM 159 CA ALA A 12 3.394 2.899 -3.230 1.00 0.00 C ATOM 160 C ALA A 12 4.422 4.023 -3.415 1.00 0.00 C ATOM 161 O ALA A 12 5.432 3.854 -4.070 1.00 0.00 O ATOM 162 CB ALA A 12 2.613 2.694 -4.530 1.00 0.00 C ATOM 0 H ALA A 12 1.466 3.160 -2.347 1.00 0.00 H new ATOM 0 HA ALA A 12 3.903 1.970 -2.973 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.301 2.411 -5.327 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.875 1.904 -4.390 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.106 3.620 -4.800 1.00 0.00 H new ATOM 168 N LEU A 13 4.151 5.175 -2.850 1.00 0.00 N ATOM 169 CA LEU A 13 5.083 6.335 -2.993 1.00 0.00 C ATOM 170 C LEU A 13 5.875 6.581 -1.699 1.00 0.00 C ATOM 171 O LEU A 13 7.055 6.868 -1.745 1.00 0.00 O ATOM 172 CB LEU A 13 4.259 7.587 -3.315 1.00 0.00 C ATOM 173 CG LEU A 13 5.174 8.816 -3.419 1.00 0.00 C ATOM 174 CD1 LEU A 13 6.211 8.607 -4.528 1.00 0.00 C ATOM 175 CD2 LEU A 13 4.325 10.054 -3.734 1.00 0.00 C ATOM 0 H LEU A 13 3.318 5.361 -2.292 1.00 0.00 H new ATOM 0 HA LEU A 13 5.792 6.115 -3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.721 7.445 -4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.510 7.747 -2.539 1.00 0.00 H new ATOM 0 HG LEU A 13 5.694 8.958 -2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.855 9.484 -4.594 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.816 7.729 -4.300 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.701 8.459 -5.480 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.971 10.929 -3.809 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.803 9.906 -4.680 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.597 10.208 -2.938 1.00 0.00 H new ATOM 187 N SER A 14 5.249 6.513 -0.547 1.00 0.00 N ATOM 188 CA SER A 14 6.013 6.791 0.714 1.00 0.00 C ATOM 189 C SER A 14 5.490 5.967 1.893 1.00 0.00 C ATOM 190 O SER A 14 4.530 6.330 2.544 1.00 0.00 O ATOM 191 CB SER A 14 5.893 8.276 1.057 1.00 0.00 C ATOM 192 OG SER A 14 6.846 8.602 2.060 1.00 0.00 O ATOM 0 H SER A 14 4.263 6.282 -0.424 1.00 0.00 H new ATOM 0 HA SER A 14 7.053 6.514 0.541 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.062 8.882 0.167 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.886 8.500 1.409 1.00 0.00 H new ATOM 0 HG SER A 14 6.774 9.554 2.282 1.00 0.00 H new ATOM 198 N GLY A 15 6.136 4.875 2.186 1.00 0.00 N ATOM 199 CA GLY A 15 5.704 4.033 3.333 1.00 0.00 C ATOM 200 C GLY A 15 6.307 2.636 3.191 1.00 0.00 C ATOM 201 O GLY A 15 6.888 2.304 2.177 1.00 0.00 O ATOM 0 H GLY A 15 6.949 4.528 1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.024 4.486 4.272 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.616 3.970 3.363 1.00 0.00 H new ATOM 205 N PRO A 16 6.160 1.818 4.198 1.00 0.00 N ATOM 206 CA PRO A 16 6.690 0.426 4.186 1.00 0.00 C ATOM 207 C PRO A 16 6.180 -0.363 2.977 1.00 0.00 C ATOM 208 O PRO A 16 5.323 0.085 2.243 1.00 0.00 O ATOM 209 CB PRO A 16 6.178 -0.189 5.491 1.00 0.00 C ATOM 210 CG PRO A 16 5.855 0.967 6.376 1.00 0.00 C ATOM 211 CD PRO A 16 5.481 2.134 5.460 1.00 0.00 C ATOM 0 HA PRO A 16 7.777 0.407 4.111 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.297 -0.807 5.315 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.932 -0.832 5.945 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.031 0.722 7.046 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.709 1.225 7.002 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.402 2.208 5.326 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.818 3.087 5.868 1.00 0.00 H new ATOM 219 N ARG A 17 6.727 -1.522 2.754 1.00 0.00 N ATOM 220 CA ARG A 17 6.319 -2.342 1.589 1.00 0.00 C ATOM 221 C ARG A 17 5.474 -3.532 2.053 1.00 0.00 C ATOM 222 O ARG A 17 5.759 -4.142 3.059 1.00 0.00 O ATOM 223 CB ARG A 17 7.581 -2.833 0.868 1.00 0.00 C ATOM 224 CG ARG A 17 8.497 -3.553 1.864 1.00 0.00 C ATOM 225 CD ARG A 17 9.811 -3.942 1.176 1.00 0.00 C ATOM 226 NE ARG A 17 10.630 -2.715 0.929 1.00 0.00 N ATOM 227 CZ ARG A 17 11.461 -2.280 1.843 1.00 0.00 C ATOM 228 NH1 ARG A 17 11.581 -2.914 2.976 1.00 0.00 N ATOM 229 NH2 ARG A 17 12.174 -1.208 1.621 1.00 0.00 N ATOM 0 H ARG A 17 7.450 -1.940 3.340 1.00 0.00 H new ATOM 0 HA ARG A 17 5.717 -1.742 0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.309 -3.507 0.056 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.107 -1.990 0.419 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.701 -2.906 2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.001 -4.443 2.250 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.366 -4.643 1.800 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.604 -4.449 0.234 1.00 0.00 H new ATOM 0 HE ARG A 17 10.541 -2.215 0.045 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.027 -3.752 3.153 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.229 -2.572 3.685 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.084 -0.710 0.736 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.821 -0.869 2.333 1.00 0.00 H new ATOM 243 N CYS A 18 4.424 -3.852 1.332 1.00 0.00 N ATOM 244 CA CYS A 18 3.546 -4.980 1.723 1.00 0.00 C ATOM 245 C CYS A 18 4.273 -6.314 1.520 1.00 0.00 C ATOM 246 O CYS A 18 5.103 -6.454 0.643 1.00 0.00 O ATOM 247 CB CYS A 18 2.308 -4.953 0.846 1.00 0.00 C ATOM 248 SG CYS A 18 1.717 -3.258 0.582 1.00 0.00 S ATOM 0 H CYS A 18 4.142 -3.367 0.480 1.00 0.00 H new ATOM 0 HA CYS A 18 3.275 -4.881 2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.532 -5.415 -0.115 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.520 -5.546 1.309 1.00 0.00 H new ATOM 253 N CYS A 19 3.960 -7.295 2.329 1.00 0.00 N ATOM 254 CA CYS A 19 4.628 -8.625 2.191 1.00 0.00 C ATOM 255 C CYS A 19 4.017 -9.407 1.023 1.00 0.00 C ATOM 256 O CYS A 19 3.265 -8.887 0.212 1.00 0.00 O ATOM 257 CB CYS A 19 4.443 -9.445 3.474 1.00 0.00 C ATOM 258 SG CYS A 19 5.993 -9.530 4.422 1.00 0.00 S ATOM 0 H CYS A 19 3.271 -7.232 3.079 1.00 0.00 H new ATOM 0 HA CYS A 19 5.689 -8.455 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.662 -8.996 4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.111 -10.452 3.222 1.00 0.00 H new ATOM 263 N SER A 20 4.341 -10.666 0.948 1.00 0.00 N ATOM 264 CA SER A 20 3.814 -11.524 -0.149 1.00 0.00 C ATOM 265 C SER A 20 2.320 -11.751 0.043 1.00 0.00 C ATOM 266 O SER A 20 1.824 -11.793 1.150 1.00 0.00 O ATOM 267 CB SER A 20 4.531 -12.876 -0.124 1.00 0.00 C ATOM 268 OG SER A 20 3.884 -13.732 0.809 1.00 0.00 O ATOM 0 H SER A 20 4.956 -11.143 1.607 1.00 0.00 H new ATOM 0 HA SER A 20 3.986 -11.028 -1.104 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.519 -13.326 -1.117 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.577 -12.741 0.153 1.00 0.00 H new ATOM 0 HG SER A 20 4.339 -14.600 0.827 1.00 0.00 H new ATOM 274 N GLY A 21 1.599 -11.906 -1.031 1.00 0.00 N ATOM 275 CA GLY A 21 0.136 -12.140 -0.919 1.00 0.00 C ATOM 276 C GLY A 21 -0.592 -10.809 -0.732 1.00 0.00 C ATOM 277 O GLY A 21 -1.806 -10.760 -0.750 1.00 0.00 O ATOM 0 H GLY A 21 1.962 -11.880 -1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.230 -12.642 -1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.072 -12.800 -0.076 1.00 0.00 H new ATOM 281 N LEU A 22 0.127 -9.726 -0.552 1.00 0.00 N ATOM 282 CA LEU A 22 -0.554 -8.410 -0.368 1.00 0.00 C ATOM 283 C LEU A 22 -0.254 -7.512 -1.577 1.00 0.00 C ATOM 284 O LEU A 22 0.736 -7.687 -2.260 1.00 0.00 O ATOM 285 CB LEU A 22 -0.045 -7.739 0.906 1.00 0.00 C ATOM 286 CG LEU A 22 0.252 -8.802 1.976 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.877 -8.134 3.205 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.047 -9.516 2.394 1.00 0.00 C ATOM 0 H LEU A 22 1.146 -9.698 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.630 -8.566 -0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.857 -7.166 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.789 -7.034 1.278 1.00 0.00 H new ATOM 0 HG LEU A 22 0.945 -9.534 1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.087 -8.889 3.962 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.805 -7.640 2.918 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.184 -7.397 3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.822 -10.266 3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.748 -8.787 2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.492 -10.001 1.525 1.00 0.00 H new ATOM 300 N LYS A 23 -1.104 -6.557 -1.856 1.00 0.00 N ATOM 301 CA LYS A 23 -0.869 -5.661 -3.028 1.00 0.00 C ATOM 302 C LYS A 23 -1.137 -4.205 -2.620 1.00 0.00 C ATOM 303 O LYS A 23 -2.249 -3.842 -2.310 1.00 0.00 O ATOM 304 CB LYS A 23 -1.823 -6.034 -4.166 1.00 0.00 C ATOM 305 CG LYS A 23 -2.241 -7.517 -4.101 1.00 0.00 C ATOM 306 CD LYS A 23 -1.328 -8.363 -4.993 1.00 0.00 C ATOM 307 CE LYS A 23 -1.781 -9.823 -4.935 1.00 0.00 C ATOM 308 NZ LYS A 23 -3.156 -9.940 -5.502 1.00 0.00 N ATOM 0 H LYS A 23 -1.951 -6.359 -1.323 1.00 0.00 H new ATOM 0 HA LYS A 23 0.163 -5.774 -3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.711 -5.404 -4.117 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.342 -5.834 -5.124 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.188 -7.873 -3.072 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.277 -7.625 -4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.364 -7.999 -6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.294 -8.277 -4.660 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.090 -10.452 -5.496 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.770 -10.178 -3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.341 -10.930 -5.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.851 -9.632 -4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.235 -9.339 -6.347 1.00 0.00 H new ATOM 322 N CYS A 24 -0.148 -3.356 -2.635 1.00 0.00 N ATOM 323 CA CYS A 24 -0.413 -1.937 -2.258 1.00 0.00 C ATOM 324 C CYS A 24 -1.309 -1.311 -3.325 1.00 0.00 C ATOM 325 O CYS A 24 -0.850 -0.789 -4.321 1.00 0.00 O ATOM 326 CB CYS A 24 0.910 -1.167 -2.161 1.00 0.00 C ATOM 327 SG CYS A 24 0.604 0.563 -1.697 1.00 0.00 S ATOM 0 H CYS A 24 0.816 -3.575 -2.887 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.908 -1.894 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.559 -1.639 -1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.432 -1.207 -3.117 1.00 0.00 H new ATOM 332 N LYS A 25 -2.596 -1.373 -3.126 1.00 0.00 N ATOM 333 CA LYS A 25 -3.533 -0.799 -4.125 1.00 0.00 C ATOM 334 C LYS A 25 -3.747 0.684 -3.844 1.00 0.00 C ATOM 335 O LYS A 25 -3.716 1.127 -2.712 1.00 0.00 O ATOM 336 CB LYS A 25 -4.880 -1.500 -4.056 1.00 0.00 C ATOM 337 CG LYS A 25 -5.581 -1.385 -5.414 1.00 0.00 C ATOM 338 CD LYS A 25 -7.097 -1.449 -5.217 1.00 0.00 C ATOM 339 CE LYS A 25 -7.784 -1.443 -6.580 1.00 0.00 C ATOM 340 NZ LYS A 25 -9.251 -1.606 -6.389 1.00 0.00 N ATOM 0 H LYS A 25 -3.038 -1.798 -2.311 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.099 -0.936 -5.115 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.744 -2.549 -3.792 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.496 -1.052 -3.277 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.306 -0.448 -5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.255 -2.191 -6.072 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.366 -2.350 -4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.434 -0.599 -4.623 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.575 -0.509 -7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.394 -2.250 -7.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.724 -1.603 -7.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.440 -2.508 -5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.615 -0.822 -5.811 1.00 0.00 H new ATOM 354 N GLU A 26 -3.971 1.453 -4.869 1.00 0.00 N ATOM 355 CA GLU A 26 -4.196 2.897 -4.680 1.00 0.00 C ATOM 356 C GLU A 26 -5.681 3.135 -4.393 1.00 0.00 C ATOM 357 O GLU A 26 -6.538 2.756 -5.166 1.00 0.00 O ATOM 358 CB GLU A 26 -3.802 3.638 -5.961 1.00 0.00 C ATOM 359 CG GLU A 26 -2.320 3.400 -6.261 1.00 0.00 C ATOM 360 CD GLU A 26 -2.145 2.039 -6.939 1.00 0.00 C ATOM 361 OE1 GLU A 26 -2.013 1.057 -6.227 1.00 0.00 O ATOM 362 OE2 GLU A 26 -2.143 2.001 -8.159 1.00 0.00 O ATOM 0 H GLU A 26 -4.007 1.133 -5.837 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.596 3.262 -3.847 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.412 3.291 -6.795 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.993 4.705 -5.848 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.938 4.191 -6.906 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.742 3.435 -5.338 1.00 0.00 H new ATOM 369 N LEU A 27 -5.999 3.777 -3.300 1.00 0.00 N ATOM 370 CA LEU A 27 -7.428 4.051 -2.987 1.00 0.00 C ATOM 371 C LEU A 27 -7.716 5.466 -3.466 1.00 0.00 C ATOM 372 O LEU A 27 -8.836 5.838 -3.751 1.00 0.00 O ATOM 373 CB LEU A 27 -7.631 3.951 -1.482 1.00 0.00 C ATOM 374 CG LEU A 27 -8.724 2.928 -1.141 1.00 0.00 C ATOM 375 CD1 LEU A 27 -8.318 1.534 -1.646 1.00 0.00 C ATOM 376 CD2 LEU A 27 -8.907 2.893 0.379 1.00 0.00 C ATOM 0 H LEU A 27 -5.330 4.122 -2.612 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.095 3.339 -3.472 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -6.695 3.662 -1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.905 4.928 -1.083 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.658 3.215 -1.623 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.100 0.816 -1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.181 1.564 -2.727 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.385 1.232 -1.170 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.681 2.170 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.969 2.603 0.852 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.202 3.881 0.733 1.00 0.00 H new ATOM 388 N SER A 28 -6.667 6.233 -3.572 1.00 0.00 N ATOM 389 CA SER A 28 -6.758 7.636 -4.048 1.00 0.00 C ATOM 390 C SER A 28 -5.328 8.147 -4.207 1.00 0.00 C ATOM 391 O SER A 28 -4.377 7.400 -4.072 1.00 0.00 O ATOM 392 CB SER A 28 -7.491 8.502 -3.022 1.00 0.00 C ATOM 393 OG SER A 28 -8.608 7.787 -2.511 1.00 0.00 O ATOM 0 H SER A 28 -5.721 5.932 -3.340 1.00 0.00 H new ATOM 0 HA SER A 28 -7.308 7.683 -4.988 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.816 8.772 -2.210 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.822 9.432 -3.485 1.00 0.00 H new ATOM 0 HG SER A 28 -8.983 7.219 -3.216 1.00 0.00 H new ATOM 399 N ILE A 29 -5.151 9.401 -4.475 1.00 0.00 N ATOM 400 CA ILE A 29 -3.772 9.917 -4.617 1.00 0.00 C ATOM 401 C ILE A 29 -3.070 9.815 -3.259 1.00 0.00 C ATOM 402 O ILE A 29 -1.930 9.406 -3.169 1.00 0.00 O ATOM 403 CB ILE A 29 -3.843 11.378 -5.099 1.00 0.00 C ATOM 404 CG1 ILE A 29 -2.611 11.720 -5.953 1.00 0.00 C ATOM 405 CG2 ILE A 29 -3.940 12.332 -3.903 1.00 0.00 C ATOM 406 CD1 ILE A 29 -1.387 12.003 -5.069 1.00 0.00 C ATOM 0 H ILE A 29 -5.895 10.088 -4.601 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.206 9.337 -5.346 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.737 11.496 -5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.392 10.893 -6.629 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.825 12.591 -6.573 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.989 13.360 -4.261 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.838 12.104 -3.328 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.062 12.210 -3.268 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.530 12.242 -5.699 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.600 12.846 -4.412 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.161 11.122 -4.468 1.00 0.00 H new ATOM 418 N TRP A 30 -3.748 10.189 -2.201 1.00 0.00 N ATOM 419 CA TRP A 30 -3.155 10.141 -0.847 1.00 0.00 C ATOM 420 C TRP A 30 -3.672 8.917 -0.070 1.00 0.00 C ATOM 421 O TRP A 30 -3.418 8.777 1.109 1.00 0.00 O ATOM 422 CB TRP A 30 -3.604 11.407 -0.124 1.00 0.00 C ATOM 423 CG TRP A 30 -2.907 12.593 -0.703 1.00 0.00 C ATOM 424 CD1 TRP A 30 -1.570 12.795 -0.683 1.00 0.00 C ATOM 425 CD2 TRP A 30 -3.485 13.736 -1.400 1.00 0.00 C ATOM 426 NE1 TRP A 30 -1.290 13.990 -1.320 1.00 0.00 N ATOM 427 CE2 TRP A 30 -2.437 14.604 -1.783 1.00 0.00 C ATOM 428 CE3 TRP A 30 -4.804 14.096 -1.735 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -2.686 15.790 -2.474 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -5.059 15.291 -2.431 1.00 0.00 C ATOM 431 CH2 TRP A 30 -4.000 16.134 -2.801 1.00 0.00 C ATOM 0 H TRP A 30 -4.708 10.532 -2.230 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.069 10.070 -0.914 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.683 11.527 -0.217 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.383 11.327 0.940 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -0.841 12.132 -0.242 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -0.351 14.371 -1.434 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.624 13.451 -1.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.869 16.438 -2.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -6.074 15.561 -2.682 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.201 17.049 -3.339 1.00 0.00 H new ATOM 442 N ASP A 31 -4.423 8.050 -0.704 1.00 0.00 N ATOM 443 CA ASP A 31 -4.979 6.869 0.029 1.00 0.00 C ATOM 444 C ASP A 31 -4.587 5.554 -0.662 1.00 0.00 C ATOM 445 O ASP A 31 -4.902 5.330 -1.814 1.00 0.00 O ATOM 446 CB ASP A 31 -6.506 6.999 0.052 1.00 0.00 C ATOM 447 CG ASP A 31 -7.092 6.116 1.159 1.00 0.00 C ATOM 448 OD1 ASP A 31 -6.576 5.031 1.359 1.00 0.00 O ATOM 449 OD2 ASP A 31 -8.052 6.543 1.784 1.00 0.00 O ATOM 0 H ASP A 31 -4.674 8.108 -1.691 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.574 6.850 1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.788 8.039 0.218 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.918 6.707 -0.914 1.00 0.00 H new ATOM 454 N SER A 32 -3.908 4.676 0.042 1.00 0.00 N ATOM 455 CA SER A 32 -3.505 3.365 -0.562 1.00 0.00 C ATOM 456 C SER A 32 -3.570 2.269 0.515 1.00 0.00 C ATOM 457 O SER A 32 -3.395 2.540 1.687 1.00 0.00 O ATOM 458 CB SER A 32 -2.081 3.472 -1.105 1.00 0.00 C ATOM 459 OG SER A 32 -1.953 2.649 -2.255 1.00 0.00 O ATOM 0 H SER A 32 -3.616 4.812 1.010 1.00 0.00 H new ATOM 0 HA SER A 32 -4.182 3.112 -1.378 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.853 4.507 -1.358 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.365 3.165 -0.343 1.00 0.00 H new ATOM 0 HG SER A 32 -2.633 1.944 -2.230 1.00 0.00 H new ATOM 465 N ARG A 33 -3.822 1.034 0.138 1.00 0.00 N ATOM 466 CA ARG A 33 -3.890 -0.053 1.163 1.00 0.00 C ATOM 467 C ARG A 33 -3.203 -1.322 0.643 1.00 0.00 C ATOM 468 O ARG A 33 -3.395 -1.713 -0.493 1.00 0.00 O ATOM 469 CB ARG A 33 -5.355 -0.394 1.445 1.00 0.00 C ATOM 470 CG ARG A 33 -6.051 0.772 2.152 1.00 0.00 C ATOM 471 CD ARG A 33 -7.526 0.417 2.377 1.00 0.00 C ATOM 472 NE ARG A 33 -8.238 1.555 3.029 1.00 0.00 N ATOM 473 CZ ARG A 33 -8.264 1.662 4.332 1.00 0.00 C ATOM 474 NH1 ARG A 33 -7.602 0.817 5.075 1.00 0.00 N ATOM 475 NH2 ARG A 33 -8.944 2.624 4.891 1.00 0.00 N ATOM 0 H ARG A 33 -3.981 0.737 -0.825 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.391 0.295 2.067 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.869 -0.619 0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.413 -1.289 2.064 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.564 0.977 3.105 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.970 1.678 1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.000 0.180 1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.602 -0.474 3.001 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.708 2.254 2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.062 0.070 4.640 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.625 0.904 6.091 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.454 3.291 4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.966 2.709 5.907 1.00 0.00 H new ATOM 489 N CYS A 34 -2.448 -2.003 1.470 1.00 0.00 N ATOM 490 CA CYS A 34 -1.819 -3.269 1.003 1.00 0.00 C ATOM 491 C CYS A 34 -2.936 -4.264 0.738 1.00 0.00 C ATOM 492 O CYS A 34 -3.536 -4.799 1.651 1.00 0.00 O ATOM 493 CB CYS A 34 -0.886 -3.845 2.070 1.00 0.00 C ATOM 494 SG CYS A 34 0.612 -2.837 2.221 1.00 0.00 S ATOM 0 H CYS A 34 -2.244 -1.739 2.434 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.231 -3.075 0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.402 -3.884 3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.617 -4.869 1.811 1.00 0.00 H new ATOM 499 N LEU A 35 -3.229 -4.516 -0.496 1.00 0.00 N ATOM 500 CA LEU A 35 -4.322 -5.486 -0.798 1.00 0.00 C ATOM 501 C LEU A 35 -3.768 -6.905 -0.611 1.00 0.00 C ATOM 502 O LEU A 35 -3.185 -7.212 0.412 1.00 0.00 O ATOM 503 CB LEU A 35 -4.835 -5.282 -2.249 1.00 0.00 C ATOM 504 CG LEU A 35 -6.351 -4.927 -2.306 1.00 0.00 C ATOM 505 CD1 LEU A 35 -6.962 -5.429 -3.630 1.00 0.00 C ATOM 506 CD2 LEU A 35 -7.131 -5.555 -1.135 1.00 0.00 C ATOM 0 H LEU A 35 -2.770 -4.102 -1.307 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.164 -5.328 -0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.262 -4.486 -2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.657 -6.191 -2.824 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.431 -3.842 -2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.022 -5.176 -3.661 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.452 -4.956 -4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.845 -6.511 -3.698 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.184 -5.283 -1.212 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.033 -6.640 -1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.729 -5.187 -0.191 1.00 0.00 H new