USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 1 GLY N :NH3+ 133:sc= 0.0277 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.158 K(o=-0.16,f=-1.9!) USER MOD Single : A 11 ASN : amide:sc= -0.522 K(o=-0.52,f=-1.3) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 120:sc= -0.0427 USER MOD Single : A 20 SER OG : rot -160:sc= -1.01 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.001 -8.370 8.941 1.00 0.00 N ATOM 2 CA GLY A 1 -3.122 -8.014 7.789 1.00 0.00 C ATOM 3 C GLY A 1 -3.795 -6.933 6.936 1.00 0.00 C ATOM 4 O GLY A 1 -5.005 -6.898 6.806 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.065 -9.405 9.022 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.600 -7.978 9.817 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.951 -7.975 8.788 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.159 -7.656 8.152 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.926 -8.898 7.183 1.00 0.00 H new ATOM 10 N CYS A 2 -3.019 -6.053 6.354 1.00 0.00 N ATOM 11 CA CYS A 2 -3.609 -4.969 5.506 1.00 0.00 C ATOM 12 C CYS A 2 -3.423 -5.274 4.010 1.00 0.00 C ATOM 13 O CYS A 2 -3.685 -4.434 3.169 1.00 0.00 O ATOM 14 CB CYS A 2 -2.842 -3.704 5.892 1.00 0.00 C ATOM 15 SG CYS A 2 -3.187 -3.295 7.621 1.00 0.00 S ATOM 0 H CYS A 2 -2.002 -6.037 6.429 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.682 -4.869 5.668 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.772 -3.857 5.750 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.135 -2.877 5.246 1.00 0.00 H new ATOM 20 N LEU A 3 -2.983 -6.463 3.667 1.00 0.00 N ATOM 21 CA LEU A 3 -2.794 -6.805 2.223 1.00 0.00 C ATOM 22 C LEU A 3 -4.156 -6.899 1.526 1.00 0.00 C ATOM 23 O LEU A 3 -4.834 -7.908 1.598 1.00 0.00 O ATOM 24 CB LEU A 3 -2.084 -8.163 2.214 1.00 0.00 C ATOM 25 CG LEU A 3 -1.339 -8.344 0.887 1.00 0.00 C ATOM 26 CD1 LEU A 3 0.153 -8.548 1.161 1.00 0.00 C ATOM 27 CD2 LEU A 3 -1.892 -9.569 0.150 1.00 0.00 C ATOM 0 H LEU A 3 -2.748 -7.208 4.323 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.214 -6.050 1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.384 -8.224 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.810 -8.965 2.348 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.479 -7.455 0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.682 -8.677 0.217 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.549 -7.677 1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.292 -9.436 1.778 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.361 -9.696 -0.793 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.754 -10.457 0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.954 -9.426 -0.048 1.00 0.00 H new ATOM 39 N GLY A 4 -4.562 -5.848 0.860 1.00 0.00 N ATOM 40 CA GLY A 4 -5.882 -5.863 0.162 1.00 0.00 C ATOM 41 C GLY A 4 -6.634 -4.552 0.431 1.00 0.00 C ATOM 42 O GLY A 4 -7.508 -4.170 -0.326 1.00 0.00 O ATOM 0 H GLY A 4 -4.035 -4.979 0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.734 -5.993 -0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.475 -6.710 0.507 1.00 0.00 H new ATOM 46 N ASP A 5 -6.307 -3.860 1.500 1.00 0.00 N ATOM 47 CA ASP A 5 -7.006 -2.574 1.811 1.00 0.00 C ATOM 48 C ASP A 5 -6.752 -1.554 0.696 1.00 0.00 C ATOM 49 O ASP A 5 -5.623 -1.303 0.322 1.00 0.00 O ATOM 50 CB ASP A 5 -6.394 -2.087 3.129 1.00 0.00 C ATOM 51 CG ASP A 5 -7.310 -2.468 4.296 1.00 0.00 C ATOM 52 OD1 ASP A 5 -8.196 -1.688 4.607 1.00 0.00 O ATOM 53 OD2 ASP A 5 -7.108 -3.531 4.860 1.00 0.00 O ATOM 0 H ASP A 5 -5.586 -4.132 2.169 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.085 -2.704 1.890 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.408 -2.530 3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.257 -1.006 3.100 1.00 0.00 H new ATOM 58 N LYS A 6 -7.795 -0.966 0.165 1.00 0.00 N ATOM 59 CA LYS A 6 -7.613 0.038 -0.929 1.00 0.00 C ATOM 60 C LYS A 6 -7.085 1.358 -0.355 1.00 0.00 C ATOM 61 O LYS A 6 -7.219 1.631 0.824 1.00 0.00 O ATOM 62 CB LYS A 6 -9.004 0.238 -1.541 1.00 0.00 C ATOM 63 CG LYS A 6 -9.013 -0.301 -2.974 1.00 0.00 C ATOM 64 CD LYS A 6 -10.343 0.047 -3.648 1.00 0.00 C ATOM 65 CE LYS A 6 -10.077 0.679 -5.020 1.00 0.00 C ATOM 66 NZ LYS A 6 -9.880 2.133 -4.751 1.00 0.00 N ATOM 0 H LYS A 6 -8.762 -1.137 0.441 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.892 -0.299 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.754 -0.278 -0.942 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.266 1.296 -1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.185 0.127 -3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.869 -1.381 -2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.950 -0.851 -3.762 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.909 0.737 -3.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.196 0.243 -5.490 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.914 0.514 -5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.693 2.629 -5.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.737 2.524 -4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.072 2.261 -4.109 1.00 0.00 H new ATOM 80 N CYS A 7 -6.488 2.178 -1.185 1.00 0.00 N ATOM 81 CA CYS A 7 -5.951 3.486 -0.696 1.00 0.00 C ATOM 82 C CYS A 7 -7.103 4.459 -0.422 1.00 0.00 C ATOM 83 O CYS A 7 -8.179 4.330 -0.976 1.00 0.00 O ATOM 84 CB CYS A 7 -5.060 4.011 -1.825 1.00 0.00 C ATOM 85 SG CYS A 7 -3.410 4.366 -1.172 1.00 0.00 S ATOM 0 H CYS A 7 -6.349 1.998 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.395 3.377 0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.996 3.274 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.494 4.913 -2.257 1.00 0.00 H new ATOM 90 N ASP A 8 -6.885 5.428 0.430 1.00 0.00 N ATOM 91 CA ASP A 8 -7.970 6.406 0.744 1.00 0.00 C ATOM 92 C ASP A 8 -7.442 7.841 0.640 1.00 0.00 C ATOM 93 O ASP A 8 -7.859 8.599 -0.217 1.00 0.00 O ATOM 94 CB ASP A 8 -8.395 6.083 2.180 1.00 0.00 C ATOM 95 CG ASP A 8 -9.358 4.892 2.174 1.00 0.00 C ATOM 96 OD1 ASP A 8 -8.882 3.769 2.207 1.00 0.00 O ATOM 97 OD2 ASP A 8 -10.556 5.124 2.137 1.00 0.00 O ATOM 0 H ASP A 8 -6.005 5.584 0.921 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.806 6.331 0.049 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.519 5.853 2.786 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.876 6.951 2.632 1.00 0.00 H new ATOM 102 N TYR A 9 -6.531 8.221 1.504 1.00 0.00 N ATOM 103 CA TYR A 9 -5.980 9.611 1.453 1.00 0.00 C ATOM 104 C TYR A 9 -4.688 9.715 2.276 1.00 0.00 C ATOM 105 O TYR A 9 -3.679 10.193 1.794 1.00 0.00 O ATOM 106 CB TYR A 9 -7.077 10.494 2.056 1.00 0.00 C ATOM 107 CG TYR A 9 -6.693 11.947 1.911 1.00 0.00 C ATOM 108 CD1 TYR A 9 -5.897 12.560 2.887 1.00 0.00 C ATOM 109 CD2 TYR A 9 -7.129 12.680 0.801 1.00 0.00 C ATOM 110 CE1 TYR A 9 -5.539 13.906 2.753 1.00 0.00 C ATOM 111 CE2 TYR A 9 -6.769 14.026 0.666 1.00 0.00 C ATOM 112 CZ TYR A 9 -5.974 14.639 1.643 1.00 0.00 C ATOM 113 OH TYR A 9 -5.618 15.965 1.509 1.00 0.00 O ATOM 0 H TYR A 9 -6.146 7.629 2.241 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.724 9.911 0.437 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.026 10.306 1.554 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.219 10.248 3.108 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.560 11.994 3.743 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -7.743 12.207 0.049 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -4.927 14.379 3.506 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.104 14.592 -0.191 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.002 16.325 0.682 1.00 0.00 H new ATOM 123 N ASN A 10 -4.715 9.281 3.514 1.00 0.00 N ATOM 124 CA ASN A 10 -3.487 9.364 4.368 1.00 0.00 C ATOM 125 C ASN A 10 -2.687 8.052 4.320 1.00 0.00 C ATOM 126 O ASN A 10 -1.757 7.866 5.083 1.00 0.00 O ATOM 127 CB ASN A 10 -4.006 9.620 5.789 1.00 0.00 C ATOM 128 CG ASN A 10 -3.326 10.860 6.384 1.00 0.00 C ATOM 129 OD1 ASN A 10 -2.269 11.266 5.939 1.00 0.00 O ATOM 130 ND2 ASN A 10 -3.889 11.479 7.386 1.00 0.00 N ATOM 0 H ASN A 10 -5.532 8.874 3.969 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.813 10.149 4.024 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.086 9.762 5.770 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.810 8.751 6.418 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.443 12.301 7.794 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.775 11.141 7.761 1.00 0.00 H new ATOM 137 N ASN A 11 -3.037 7.144 3.431 1.00 0.00 N ATOM 138 CA ASN A 11 -2.298 5.844 3.330 1.00 0.00 C ATOM 139 C ASN A 11 -2.343 5.100 4.673 1.00 0.00 C ATOM 140 O ASN A 11 -1.348 4.980 5.365 1.00 0.00 O ATOM 141 CB ASN A 11 -0.861 6.227 2.959 1.00 0.00 C ATOM 142 CG ASN A 11 -0.231 5.121 2.108 1.00 0.00 C ATOM 143 OD1 ASN A 11 -0.236 3.967 2.489 1.00 0.00 O ATOM 144 ND2 ASN A 11 0.319 5.428 0.965 1.00 0.00 N ATOM 0 H ASN A 11 -3.806 7.251 2.770 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.737 5.175 2.590 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.856 7.168 2.409 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.272 6.383 3.863 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.744 4.699 0.392 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.323 6.396 0.645 1.00 0.00 H new ATOM 151 N GLY A 12 -3.496 4.602 5.040 1.00 0.00 N ATOM 152 CA GLY A 12 -3.629 3.867 6.333 1.00 0.00 C ATOM 153 C GLY A 12 -3.305 2.386 6.125 1.00 0.00 C ATOM 154 O GLY A 12 -4.124 1.524 6.381 1.00 0.00 O ATOM 0 H GLY A 12 -4.356 4.674 4.496 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.956 4.295 7.076 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.642 3.976 6.721 1.00 0.00 H new ATOM 158 N CYS A 13 -2.114 2.085 5.671 1.00 0.00 N ATOM 159 CA CYS A 13 -1.726 0.655 5.456 1.00 0.00 C ATOM 160 C CYS A 13 -1.101 0.085 6.737 1.00 0.00 C ATOM 161 O CYS A 13 -0.958 0.778 7.727 1.00 0.00 O ATOM 162 CB CYS A 13 -0.697 0.684 4.320 1.00 0.00 C ATOM 163 SG CYS A 13 -1.497 1.200 2.778 1.00 0.00 S ATOM 0 H CYS A 13 -1.392 2.768 5.439 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.581 0.026 5.209 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.112 1.371 4.568 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.251 -0.303 4.196 1.00 0.00 H new ATOM 168 N CYS A 14 -0.729 -1.172 6.729 1.00 0.00 N ATOM 169 CA CYS A 14 -0.116 -1.781 7.954 1.00 0.00 C ATOM 170 C CYS A 14 1.334 -1.311 8.123 1.00 0.00 C ATOM 171 O CYS A 14 1.848 -0.548 7.325 1.00 0.00 O ATOM 172 CB CYS A 14 -0.165 -3.294 7.725 1.00 0.00 C ATOM 173 SG CYS A 14 -1.576 -3.992 8.619 1.00 0.00 S ATOM 0 H CYS A 14 -0.822 -1.801 5.932 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.649 -1.490 8.859 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.253 -3.509 6.660 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.761 -3.755 8.068 1.00 0.00 H new ATOM 178 N SER A 15 1.994 -1.765 9.161 1.00 0.00 N ATOM 179 CA SER A 15 3.412 -1.355 9.394 1.00 0.00 C ATOM 180 C SER A 15 4.317 -1.961 8.315 1.00 0.00 C ATOM 181 O SER A 15 4.495 -3.163 8.245 1.00 0.00 O ATOM 182 CB SER A 15 3.767 -1.915 10.773 1.00 0.00 C ATOM 183 OG SER A 15 3.179 -1.099 11.779 1.00 0.00 O ATOM 0 H SER A 15 1.610 -2.403 9.858 1.00 0.00 H new ATOM 0 HA SER A 15 3.544 -0.274 9.351 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.408 -2.940 10.865 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.849 -1.944 10.899 1.00 0.00 H new ATOM 0 HG SER A 15 3.404 -1.457 12.663 1.00 0.00 H new ATOM 189 N GLY A 16 4.877 -1.135 7.466 1.00 0.00 N ATOM 190 CA GLY A 16 5.760 -1.651 6.377 1.00 0.00 C ATOM 191 C GLY A 16 4.955 -1.817 5.078 1.00 0.00 C ATOM 192 O GLY A 16 5.512 -2.102 4.034 1.00 0.00 O ATOM 0 H GLY A 16 4.759 -0.122 7.481 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.590 -0.963 6.214 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.192 -2.608 6.671 1.00 0.00 H new ATOM 196 N TYR A 17 3.653 -1.640 5.129 1.00 0.00 N ATOM 197 CA TYR A 17 2.824 -1.787 3.893 1.00 0.00 C ATOM 198 C TYR A 17 2.686 -0.433 3.187 1.00 0.00 C ATOM 199 O TYR A 17 2.482 0.586 3.820 1.00 0.00 O ATOM 200 CB TYR A 17 1.458 -2.283 4.380 1.00 0.00 C ATOM 201 CG TYR A 17 1.405 -3.791 4.295 1.00 0.00 C ATOM 202 CD1 TYR A 17 2.361 -4.566 4.963 1.00 0.00 C ATOM 203 CD2 TYR A 17 0.396 -4.414 3.550 1.00 0.00 C ATOM 204 CE1 TYR A 17 2.309 -5.961 4.885 1.00 0.00 C ATOM 205 CE2 TYR A 17 0.344 -5.810 3.474 1.00 0.00 C ATOM 206 CZ TYR A 17 1.301 -6.584 4.142 1.00 0.00 C ATOM 207 OH TYR A 17 1.250 -7.961 4.070 1.00 0.00 O ATOM 0 H TYR A 17 3.132 -1.401 5.973 1.00 0.00 H new ATOM 0 HA TYR A 17 3.271 -2.476 3.177 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.288 -1.961 5.407 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.664 -1.847 3.774 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.139 -4.086 5.539 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.342 -3.817 3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.048 -6.558 5.399 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.434 -6.291 2.900 1.00 0.00 H new ATOM 0 HH TYR A 17 0.396 -8.276 4.433 1.00 0.00 H new ATOM 217 N VAL A 18 2.802 -0.415 1.882 1.00 0.00 N ATOM 218 CA VAL A 18 2.685 0.875 1.133 1.00 0.00 C ATOM 219 C VAL A 18 1.584 0.778 0.069 1.00 0.00 C ATOM 220 O VAL A 18 1.143 -0.298 -0.287 1.00 0.00 O ATOM 221 CB VAL A 18 4.053 1.085 0.471 1.00 0.00 C ATOM 222 CG1 VAL A 18 4.143 2.508 -0.084 1.00 0.00 C ATOM 223 CG2 VAL A 18 5.170 0.875 1.501 1.00 0.00 C ATOM 0 H VAL A 18 2.973 -1.237 1.303 1.00 0.00 H new ATOM 0 HA VAL A 18 2.420 1.704 1.789 1.00 0.00 H new ATOM 0 HB VAL A 18 4.168 0.366 -0.340 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.116 2.655 -0.554 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.356 2.661 -0.823 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.021 3.224 0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.138 1.026 1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.052 1.589 2.316 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.114 -0.139 1.896 1.00 0.00 H new ATOM 233 N CYS A 19 1.144 1.900 -0.443 1.00 0.00 N ATOM 234 CA CYS A 19 0.074 1.886 -1.488 1.00 0.00 C ATOM 235 C CYS A 19 0.690 1.687 -2.877 1.00 0.00 C ATOM 236 O CYS A 19 1.491 2.483 -3.332 1.00 0.00 O ATOM 237 CB CYS A 19 -0.604 3.254 -1.391 1.00 0.00 C ATOM 238 SG CYS A 19 -2.179 3.211 -2.282 1.00 0.00 S ATOM 0 H CYS A 19 1.480 2.827 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.635 1.072 -1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.772 3.515 -0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.043 4.023 -1.812 1.00 0.00 H new ATOM 243 N SER A 20 0.321 0.627 -3.551 1.00 0.00 N ATOM 244 CA SER A 20 0.881 0.366 -4.911 1.00 0.00 C ATOM 245 C SER A 20 0.104 1.153 -5.975 1.00 0.00 C ATOM 246 O SER A 20 -0.960 1.681 -5.718 1.00 0.00 O ATOM 247 CB SER A 20 0.712 -1.136 -5.130 1.00 0.00 C ATOM 248 OG SER A 20 1.986 -1.764 -5.087 1.00 0.00 O ATOM 0 H SER A 20 -0.345 -0.070 -3.217 1.00 0.00 H new ATOM 0 HA SER A 20 1.923 0.677 -4.988 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.061 -1.556 -4.363 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.234 -1.323 -6.091 1.00 0.00 H new ATOM 0 HG SER A 20 1.935 -2.637 -5.528 1.00 0.00 H new ATOM 254 N ARG A 21 0.638 1.234 -7.167 1.00 0.00 N ATOM 255 CA ARG A 21 -0.052 1.987 -8.260 1.00 0.00 C ATOM 256 C ARG A 21 -0.985 1.067 -9.066 1.00 0.00 C ATOM 257 O ARG A 21 -1.925 1.526 -9.687 1.00 0.00 O ATOM 258 CB ARG A 21 1.079 2.507 -9.151 1.00 0.00 C ATOM 259 CG ARG A 21 1.526 3.888 -8.662 1.00 0.00 C ATOM 260 CD ARG A 21 1.273 4.928 -9.757 1.00 0.00 C ATOM 261 NE ARG A 21 -0.160 5.306 -9.608 1.00 0.00 N ATOM 262 CZ ARG A 21 -0.546 6.521 -9.892 1.00 0.00 C ATOM 263 NH1 ARG A 21 -1.136 6.768 -11.031 1.00 0.00 N ATOM 264 NH2 ARG A 21 -0.339 7.488 -9.039 1.00 0.00 N ATOM 0 H ARG A 21 1.527 0.809 -7.432 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.676 2.788 -7.865 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.920 1.813 -9.131 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.741 2.568 -10.186 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.982 4.158 -7.757 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.585 3.868 -8.403 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.924 5.794 -9.636 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.471 4.515 -10.746 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.839 4.617 -9.285 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.295 6.012 -11.697 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.438 7.716 -11.254 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.124 7.294 -8.151 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.640 8.437 -9.261 1.00 0.00 H new ATOM 278 N THR A 22 -0.725 -0.222 -9.075 1.00 0.00 N ATOM 279 CA THR A 22 -1.589 -1.165 -9.858 1.00 0.00 C ATOM 280 C THR A 22 -3.030 -1.158 -9.324 1.00 0.00 C ATOM 281 O THR A 22 -3.891 -0.493 -9.869 1.00 0.00 O ATOM 282 CB THR A 22 -0.940 -2.548 -9.687 1.00 0.00 C ATOM 283 OG1 THR A 22 0.428 -2.482 -10.069 1.00 0.00 O ATOM 284 CG2 THR A 22 -1.665 -3.567 -10.567 1.00 0.00 C ATOM 0 H THR A 22 0.048 -0.660 -8.574 1.00 0.00 H new ATOM 0 HA THR A 22 -1.654 -0.880 -10.908 1.00 0.00 H new ATOM 0 HB THR A 22 -1.012 -2.854 -8.643 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.842 -3.364 -9.958 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.204 -4.547 -10.445 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.713 -3.620 -10.274 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.595 -3.261 -11.611 1.00 0.00 H new ATOM 292 N TRP A 23 -3.301 -1.886 -8.267 1.00 0.00 N ATOM 293 CA TRP A 23 -4.690 -1.914 -7.708 1.00 0.00 C ATOM 294 C TRP A 23 -4.879 -0.802 -6.664 1.00 0.00 C ATOM 295 O TRP A 23 -5.920 -0.713 -6.040 1.00 0.00 O ATOM 296 CB TRP A 23 -4.845 -3.290 -7.041 1.00 0.00 C ATOM 297 CG TRP A 23 -4.391 -4.374 -7.970 1.00 0.00 C ATOM 298 CD1 TRP A 23 -3.394 -5.251 -7.708 1.00 0.00 C ATOM 299 CD2 TRP A 23 -4.897 -4.711 -9.294 1.00 0.00 C ATOM 300 NE1 TRP A 23 -3.254 -6.102 -8.789 1.00 0.00 N ATOM 301 CE2 TRP A 23 -4.158 -5.810 -9.792 1.00 0.00 C ATOM 302 CE3 TRP A 23 -5.914 -4.174 -10.103 1.00 0.00 C ATOM 303 CZ2 TRP A 23 -4.419 -6.357 -11.049 1.00 0.00 C ATOM 304 CZ3 TRP A 23 -6.180 -4.722 -11.368 1.00 0.00 C ATOM 305 CH2 TRP A 23 -5.434 -5.811 -11.840 1.00 0.00 C ATOM 0 H TRP A 23 -2.622 -2.461 -7.768 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.433 -1.752 -8.489 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.262 -3.323 -6.121 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.887 -3.452 -6.764 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.805 -5.281 -6.803 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.567 -6.854 -8.840 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.494 -3.335 -9.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.841 -7.196 -11.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.964 -4.302 -11.981 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.643 -6.228 -12.814 1.00 0.00 H new ATOM 316 N LYS A 24 -3.885 0.042 -6.464 1.00 0.00 N ATOM 317 CA LYS A 24 -4.008 1.142 -5.457 1.00 0.00 C ATOM 318 C LYS A 24 -4.438 0.569 -4.099 1.00 0.00 C ATOM 319 O LYS A 24 -5.497 0.882 -3.587 1.00 0.00 O ATOM 320 CB LYS A 24 -5.071 2.087 -6.023 1.00 0.00 C ATOM 321 CG LYS A 24 -4.421 3.030 -7.037 1.00 0.00 C ATOM 322 CD LYS A 24 -5.435 4.087 -7.473 1.00 0.00 C ATOM 323 CE LYS A 24 -5.123 5.416 -6.777 1.00 0.00 C ATOM 324 NZ LYS A 24 -6.190 6.354 -7.229 1.00 0.00 N ATOM 0 H LYS A 24 -2.994 0.011 -6.959 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.064 1.661 -5.290 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.866 1.514 -6.500 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.530 2.661 -5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.547 3.509 -6.596 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.072 2.466 -7.902 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.400 4.214 -8.555 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.445 3.762 -7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.131 5.304 -5.693 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.134 5.782 -7.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.041 7.286 -6.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.154 6.447 -8.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.120 5.984 -6.946 1.00 0.00 H new ATOM 338 N TRP A 25 -3.620 -0.274 -3.518 1.00 0.00 N ATOM 339 CA TRP A 25 -3.973 -0.879 -2.199 1.00 0.00 C ATOM 340 C TRP A 25 -2.718 -1.055 -1.330 1.00 0.00 C ATOM 341 O TRP A 25 -1.610 -0.798 -1.763 1.00 0.00 O ATOM 342 CB TRP A 25 -4.624 -2.233 -2.539 1.00 0.00 C ATOM 343 CG TRP A 25 -3.587 -3.306 -2.708 1.00 0.00 C ATOM 344 CD1 TRP A 25 -3.391 -4.326 -1.843 1.00 0.00 C ATOM 345 CD2 TRP A 25 -2.617 -3.493 -3.783 1.00 0.00 C ATOM 346 NE1 TRP A 25 -2.365 -5.122 -2.312 1.00 0.00 N ATOM 347 CE2 TRP A 25 -1.855 -4.652 -3.504 1.00 0.00 C ATOM 348 CE3 TRP A 25 -2.323 -2.780 -4.959 1.00 0.00 C ATOM 349 CZ2 TRP A 25 -0.842 -5.088 -4.357 1.00 0.00 C ATOM 350 CZ3 TRP A 25 -1.304 -3.217 -5.820 1.00 0.00 C ATOM 351 CH2 TRP A 25 -0.565 -4.368 -5.520 1.00 0.00 C ATOM 0 H TRP A 25 -2.722 -0.569 -3.902 1.00 0.00 H new ATOM 0 HA TRP A 25 -4.649 -0.248 -1.622 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.318 -2.515 -1.747 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -5.207 -2.139 -3.455 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -3.947 -4.492 -0.932 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -2.025 -5.957 -1.835 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -2.885 -1.890 -5.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.276 -5.976 -4.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.088 -2.661 -6.721 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.218 -4.698 -6.187 1.00 0.00 H new ATOM 362 N CYS A 26 -2.890 -1.491 -0.106 1.00 0.00 N ATOM 363 CA CYS A 26 -1.717 -1.683 0.799 1.00 0.00 C ATOM 364 C CYS A 26 -1.037 -3.023 0.509 1.00 0.00 C ATOM 365 O CYS A 26 -1.652 -4.071 0.584 1.00 0.00 O ATOM 366 CB CYS A 26 -2.290 -1.672 2.221 1.00 0.00 C ATOM 367 SG CYS A 26 -3.057 -0.068 2.564 1.00 0.00 S ATOM 0 H CYS A 26 -3.794 -1.722 0.305 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.966 -0.905 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.026 -2.468 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.498 -1.868 2.943 1.00 0.00 H new ATOM 372 N VAL A 27 0.229 -2.994 0.184 1.00 0.00 N ATOM 373 CA VAL A 27 0.965 -4.264 -0.108 1.00 0.00 C ATOM 374 C VAL A 27 2.318 -4.263 0.606 1.00 0.00 C ATOM 375 O VAL A 27 2.777 -3.250 1.098 1.00 0.00 O ATOM 376 CB VAL A 27 1.140 -4.306 -1.636 1.00 0.00 C ATOM 377 CG1 VAL A 27 1.615 -2.946 -2.158 1.00 0.00 C ATOM 378 CG2 VAL A 27 2.163 -5.381 -2.028 1.00 0.00 C ATOM 0 H VAL A 27 0.788 -2.144 0.108 1.00 0.00 H new ATOM 0 HA VAL A 27 0.424 -5.142 0.246 1.00 0.00 H new ATOM 0 HB VAL A 27 0.174 -4.546 -2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.734 -2.993 -3.240 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.879 -2.182 -1.907 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.571 -2.694 -1.699 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.275 -5.398 -3.112 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.124 -5.154 -1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.817 -6.356 -1.684 1.00 0.00 H new ATOM 388 N LEU A 28 2.949 -5.402 0.661 1.00 0.00 N ATOM 389 CA LEU A 28 4.277 -5.502 1.341 1.00 0.00 C ATOM 390 C LEU A 28 5.369 -4.842 0.488 1.00 0.00 C ATOM 391 O LEU A 28 5.398 -4.988 -0.720 1.00 0.00 O ATOM 392 CB LEU A 28 4.543 -7.003 1.482 1.00 0.00 C ATOM 393 CG LEU A 28 5.052 -7.306 2.894 1.00 0.00 C ATOM 394 CD1 LEU A 28 4.893 -8.800 3.183 1.00 0.00 C ATOM 395 CD2 LEU A 28 6.531 -6.919 2.999 1.00 0.00 C ATOM 0 H LEU A 28 2.603 -6.275 0.263 1.00 0.00 H new ATOM 0 HA LEU A 28 4.280 -4.994 2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.629 -7.564 1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.278 -7.323 0.743 1.00 0.00 H new ATOM 0 HG LEU A 28 4.475 -6.732 3.619 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.255 -9.017 4.188 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.841 -9.075 3.109 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.470 -9.374 2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.893 -7.135 4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.109 -7.492 2.274 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.644 -5.855 2.793 1.00 0.00 H new ATOM 407 N ALA A 29 6.268 -4.121 1.112 1.00 0.00 N ATOM 408 CA ALA A 29 7.365 -3.451 0.345 1.00 0.00 C ATOM 409 C ALA A 29 8.495 -4.445 0.044 1.00 0.00 C ATOM 410 O ALA A 29 8.550 -5.525 0.602 1.00 0.00 O ATOM 411 CB ALA A 29 7.869 -2.329 1.257 1.00 0.00 C ATOM 0 H ALA A 29 6.290 -3.967 2.120 1.00 0.00 H new ATOM 0 HA ALA A 29 7.015 -3.070 -0.614 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.677 -1.792 0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.052 -1.639 1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.237 -2.756 2.190 1.00 0.00 H new ATOM 417 N GLY A 30 9.396 -4.083 -0.837 1.00 0.00 N ATOM 418 CA GLY A 30 10.526 -4.999 -1.183 1.00 0.00 C ATOM 419 C GLY A 30 10.811 -4.925 -2.691 1.00 0.00 C ATOM 420 O GLY A 30 10.059 -4.320 -3.431 1.00 0.00 O ATOM 0 H GLY A 30 9.397 -3.191 -1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.417 -4.721 -0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.277 -6.022 -0.900 1.00 0.00 H new