USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 3 LYS NZ :NH3+ -123:sc= 0.0853 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.0876 X(o=-0.088,f=-0.17) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 177:sc= 1.89 USER MOD Single : A 24 SER OG : rot 180:sc= 0.00331 USER MOD Single : A 25 LYS NZ :NH3+ 146:sc= 0 (180deg=-0.0718) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.986 7.944 3.140 1.00 0.00 N ATOM 11 CA CYS A 2 6.846 7.076 2.709 1.00 0.00 C ATOM 12 C CYS A 2 6.568 5.990 3.757 1.00 0.00 C ATOM 13 O CYS A 2 7.169 5.961 4.815 1.00 0.00 O ATOM 14 CB CYS A 2 7.304 6.432 1.399 1.00 0.00 C ATOM 15 SG CYS A 2 7.597 7.707 0.149 1.00 0.00 S ATOM 0 HA CYS A 2 5.927 7.649 2.589 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.216 5.859 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.548 5.732 1.045 1.00 0.00 H new ATOM 20 N LYS A 3 5.662 5.090 3.456 1.00 0.00 N ATOM 21 CA LYS A 3 5.337 3.988 4.415 1.00 0.00 C ATOM 22 C LYS A 3 6.106 2.716 4.027 1.00 0.00 C ATOM 23 O LYS A 3 6.919 2.726 3.120 1.00 0.00 O ATOM 24 CB LYS A 3 3.829 3.773 4.271 1.00 0.00 C ATOM 25 CG LYS A 3 3.076 4.786 5.135 1.00 0.00 C ATOM 26 CD LYS A 3 1.683 5.024 4.543 1.00 0.00 C ATOM 27 CE LYS A 3 0.856 5.887 5.501 1.00 0.00 C ATOM 28 NZ LYS A 3 1.220 7.295 5.173 1.00 0.00 N ATOM 0 H LYS A 3 5.132 5.072 2.584 1.00 0.00 H new ATOM 0 HA LYS A 3 5.615 4.229 5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.535 3.882 3.227 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.567 2.759 4.572 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.991 4.417 6.157 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.629 5.724 5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.768 5.518 3.575 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.182 4.071 4.372 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.212 5.714 5.364 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.086 5.653 6.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.580 7.768 6.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.956 7.301 4.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.379 7.799 4.826 1.00 0.00 H new ATOM 42 N GLY A 4 5.860 1.623 4.708 1.00 0.00 N ATOM 43 CA GLY A 4 6.580 0.357 4.381 1.00 0.00 C ATOM 44 C GLY A 4 5.577 -0.784 4.187 1.00 0.00 C ATOM 45 O GLY A 4 5.002 -0.939 3.125 1.00 0.00 O ATOM 0 H GLY A 4 5.192 1.555 5.475 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.172 0.490 3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.276 0.108 5.182 1.00 0.00 H new ATOM 49 N PHE A 5 5.372 -1.589 5.201 1.00 0.00 N ATOM 50 CA PHE A 5 4.417 -2.733 5.078 1.00 0.00 C ATOM 51 C PHE A 5 3.353 -2.673 6.183 1.00 0.00 C ATOM 52 O PHE A 5 3.642 -2.350 7.320 1.00 0.00 O ATOM 53 CB PHE A 5 5.284 -3.984 5.238 1.00 0.00 C ATOM 54 CG PHE A 5 4.659 -5.139 4.490 1.00 0.00 C ATOM 55 CD1 PHE A 5 3.469 -5.715 4.954 1.00 0.00 C ATOM 56 CD2 PHE A 5 5.271 -5.636 3.335 1.00 0.00 C ATOM 57 CE1 PHE A 5 2.892 -6.785 4.262 1.00 0.00 C ATOM 58 CE2 PHE A 5 4.695 -6.708 2.643 1.00 0.00 C ATOM 59 CZ PHE A 5 3.505 -7.282 3.106 1.00 0.00 C ATOM 0 H PHE A 5 5.826 -1.502 6.110 1.00 0.00 H new ATOM 0 HA PHE A 5 3.881 -2.719 4.129 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.288 -3.793 4.858 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.385 -4.235 6.294 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.997 -5.332 5.847 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.188 -5.193 2.977 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.974 -7.227 4.620 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.169 -7.092 1.752 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.060 -8.108 2.571 1.00 0.00 H new ATOM 69 N GLY A 6 2.125 -2.989 5.851 1.00 0.00 N ATOM 70 CA GLY A 6 1.028 -2.963 6.867 1.00 0.00 C ATOM 71 C GLY A 6 0.635 -1.516 7.196 1.00 0.00 C ATOM 72 O GLY A 6 -0.003 -1.259 8.200 1.00 0.00 O ATOM 0 H GLY A 6 1.834 -3.266 4.913 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.161 -3.505 6.489 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.352 -3.473 7.774 1.00 0.00 H new ATOM 76 N ASP A 7 1.005 -0.570 6.365 1.00 0.00 N ATOM 77 CA ASP A 7 0.646 0.854 6.640 1.00 0.00 C ATOM 78 C ASP A 7 -0.697 1.196 5.989 1.00 0.00 C ATOM 79 O ASP A 7 -0.949 0.848 4.851 1.00 0.00 O ATOM 80 CB ASP A 7 1.775 1.680 6.019 1.00 0.00 C ATOM 81 CG ASP A 7 3.028 1.575 6.893 1.00 0.00 C ATOM 82 OD1 ASP A 7 3.796 0.650 6.685 1.00 0.00 O ATOM 83 OD2 ASP A 7 3.198 2.421 7.755 1.00 0.00 O ATOM 0 H ASP A 7 1.539 -0.724 5.510 1.00 0.00 H new ATOM 0 HA ASP A 7 0.540 1.054 7.706 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.990 1.322 5.012 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.469 2.722 5.928 1.00 0.00 H new ATOM 88 N SER A 8 -1.557 1.877 6.704 1.00 0.00 N ATOM 89 CA SER A 8 -2.889 2.247 6.133 1.00 0.00 C ATOM 90 C SER A 8 -2.706 3.186 4.933 1.00 0.00 C ATOM 91 O SER A 8 -2.253 4.306 5.074 1.00 0.00 O ATOM 92 CB SER A 8 -3.628 2.956 7.272 1.00 0.00 C ATOM 93 OG SER A 8 -4.789 3.596 6.757 1.00 0.00 O ATOM 0 H SER A 8 -1.394 2.193 7.660 1.00 0.00 H new ATOM 0 HA SER A 8 -3.442 1.379 5.773 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.907 2.237 8.042 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.974 3.690 7.743 1.00 0.00 H new ATOM 0 HG SER A 8 -5.263 4.049 7.485 1.00 0.00 H new ATOM 99 N CYS A 9 -3.050 2.729 3.754 1.00 0.00 N ATOM 100 CA CYS A 9 -2.892 3.587 2.540 1.00 0.00 C ATOM 101 C CYS A 9 -4.224 3.716 1.789 1.00 0.00 C ATOM 102 O CYS A 9 -5.147 2.952 2.003 1.00 0.00 O ATOM 103 CB CYS A 9 -1.852 2.870 1.674 1.00 0.00 C ATOM 104 SG CYS A 9 -2.491 1.258 1.152 1.00 0.00 S ATOM 0 H CYS A 9 -3.433 1.800 3.580 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.581 4.600 2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.613 3.476 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.926 2.740 2.235 1.00 0.00 H new ATOM 109 N THR A 10 -4.320 4.679 0.907 1.00 0.00 N ATOM 110 CA THR A 10 -5.581 4.870 0.126 1.00 0.00 C ATOM 111 C THR A 10 -5.377 4.393 -1.319 1.00 0.00 C ATOM 112 O THR A 10 -4.396 4.744 -1.948 1.00 0.00 O ATOM 113 CB THR A 10 -5.848 6.381 0.160 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.907 6.822 1.511 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.178 6.688 -0.534 1.00 0.00 C ATOM 0 H THR A 10 -3.576 5.344 0.693 1.00 0.00 H new ATOM 0 HA THR A 10 -6.415 4.302 0.539 1.00 0.00 H new ATOM 0 HB THR A 10 -5.042 6.900 -0.359 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.076 7.787 1.533 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.363 7.762 -0.507 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.133 6.353 -1.570 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.986 6.168 -0.019 1.00 0.00 H new ATOM 123 N PRO A 11 -6.314 3.607 -1.801 1.00 0.00 N ATOM 124 CA PRO A 11 -6.225 3.087 -3.190 1.00 0.00 C ATOM 125 C PRO A 11 -6.464 4.217 -4.192 1.00 0.00 C ATOM 126 O PRO A 11 -7.442 4.938 -4.110 1.00 0.00 O ATOM 127 CB PRO A 11 -7.330 2.039 -3.258 1.00 0.00 C ATOM 128 CG PRO A 11 -8.311 2.444 -2.203 1.00 0.00 C ATOM 129 CD PRO A 11 -7.528 3.137 -1.118 1.00 0.00 C ATOM 0 HA PRO A 11 -5.248 2.670 -3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.795 2.019 -4.243 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.938 1.039 -3.070 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.069 3.109 -2.616 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.833 1.573 -1.806 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.090 3.966 -0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.288 2.456 -0.301 1.00 0.00 H new ATOM 137 N GLY A 12 -5.561 4.391 -5.121 1.00 0.00 N ATOM 138 CA GLY A 12 -5.704 5.489 -6.120 1.00 0.00 C ATOM 139 C GLY A 12 -4.834 6.675 -5.686 1.00 0.00 C ATOM 140 O GLY A 12 -4.415 7.476 -6.500 1.00 0.00 O ATOM 0 H GLY A 12 -4.726 3.816 -5.231 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.401 5.141 -7.108 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.747 5.795 -6.196 1.00 0.00 H new ATOM 144 N LYS A 13 -4.556 6.787 -4.405 1.00 0.00 N ATOM 145 CA LYS A 13 -3.710 7.914 -3.910 1.00 0.00 C ATOM 146 C LYS A 13 -2.264 7.446 -3.690 1.00 0.00 C ATOM 147 O LYS A 13 -1.339 8.232 -3.768 1.00 0.00 O ATOM 148 CB LYS A 13 -4.345 8.335 -2.580 1.00 0.00 C ATOM 149 CG LYS A 13 -4.633 9.839 -2.599 1.00 0.00 C ATOM 150 CD LYS A 13 -6.136 10.075 -2.780 1.00 0.00 C ATOM 151 CE LYS A 13 -6.373 10.985 -3.990 1.00 0.00 C ATOM 152 NZ LYS A 13 -6.266 12.376 -3.461 1.00 0.00 N ATOM 0 H LYS A 13 -4.881 6.143 -3.684 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.669 8.737 -4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.269 7.780 -2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.676 8.093 -1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.293 10.296 -1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.080 10.315 -3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.649 9.124 -2.922 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.553 10.531 -1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.634 10.803 -4.770 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.353 10.806 -4.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.417 13.054 -4.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.986 12.524 -2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.320 12.521 -3.054 1.00 0.00 H new ATOM 166 N ASN A 14 -2.070 6.172 -3.413 1.00 0.00 N ATOM 167 CA ASN A 14 -0.691 5.628 -3.179 1.00 0.00 C ATOM 168 C ASN A 14 -0.005 6.379 -2.030 1.00 0.00 C ATOM 169 O ASN A 14 0.856 7.214 -2.241 1.00 0.00 O ATOM 170 CB ASN A 14 0.066 5.827 -4.500 1.00 0.00 C ATOM 171 CG ASN A 14 -0.601 5.001 -5.606 1.00 0.00 C ATOM 172 OD1 ASN A 14 -0.356 3.817 -5.726 1.00 0.00 O ATOM 173 ND2 ASN A 14 -1.440 5.579 -6.422 1.00 0.00 N ATOM 0 H ASN A 14 -2.817 5.482 -3.339 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.714 4.577 -2.892 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.070 6.882 -4.773 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.107 5.524 -4.383 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.889 5.037 -7.160 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.646 6.573 -6.322 1.00 0.00 H new ATOM 180 N GLU A 15 -0.389 6.083 -0.813 1.00 0.00 N ATOM 181 CA GLU A 15 0.225 6.769 0.369 1.00 0.00 C ATOM 182 C GLU A 15 1.683 6.328 0.561 1.00 0.00 C ATOM 183 O GLU A 15 2.509 7.089 1.031 1.00 0.00 O ATOM 184 CB GLU A 15 -0.628 6.339 1.565 1.00 0.00 C ATOM 185 CG GLU A 15 -1.732 7.371 1.804 1.00 0.00 C ATOM 186 CD GLU A 15 -1.250 8.407 2.823 1.00 0.00 C ATOM 187 OE1 GLU A 15 -0.528 9.308 2.428 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.612 8.281 3.982 1.00 0.00 O ATOM 0 H GLU A 15 -1.105 5.393 -0.585 1.00 0.00 H new ATOM 0 HA GLU A 15 0.243 7.852 0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.067 5.359 1.378 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.005 6.245 2.454 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.995 7.862 0.867 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.633 6.878 2.169 1.00 0.00 H new ATOM 195 N CYS A 16 2.006 5.110 0.201 1.00 0.00 N ATOM 196 CA CYS A 16 3.412 4.623 0.362 1.00 0.00 C ATOM 197 C CYS A 16 4.282 5.094 -0.812 1.00 0.00 C ATOM 198 O CYS A 16 3.810 5.752 -1.721 1.00 0.00 O ATOM 199 CB CYS A 16 3.312 3.095 0.370 1.00 0.00 C ATOM 200 SG CYS A 16 2.265 2.559 1.746 1.00 0.00 S ATOM 0 H CYS A 16 1.357 4.432 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 16 3.872 5.007 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.896 2.743 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.305 2.656 0.464 1.00 0.00 H new ATOM 205 N CYS A 17 5.549 4.754 -0.799 1.00 0.00 N ATOM 206 CA CYS A 17 6.454 5.171 -1.917 1.00 0.00 C ATOM 207 C CYS A 17 6.286 4.214 -3.108 1.00 0.00 C ATOM 208 O CYS A 17 5.501 3.283 -3.041 1.00 0.00 O ATOM 209 CB CYS A 17 7.873 5.082 -1.340 1.00 0.00 C ATOM 210 SG CYS A 17 8.614 6.735 -1.301 1.00 0.00 S ATOM 0 H CYS A 17 5.995 4.206 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 17 6.233 6.174 -2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.843 4.662 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.483 4.413 -1.947 1.00 0.00 H new ATOM 215 N PRO A 18 7.024 4.467 -4.169 1.00 0.00 N ATOM 216 CA PRO A 18 6.940 3.602 -5.378 1.00 0.00 C ATOM 217 C PRO A 18 7.670 2.266 -5.160 1.00 0.00 C ATOM 218 O PRO A 18 8.461 1.833 -5.980 1.00 0.00 O ATOM 219 CB PRO A 18 7.620 4.436 -6.461 1.00 0.00 C ATOM 220 CG PRO A 18 8.550 5.351 -5.728 1.00 0.00 C ATOM 221 CD PRO A 18 7.986 5.564 -4.346 1.00 0.00 C ATOM 0 HA PRO A 18 5.916 3.331 -5.634 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.163 3.803 -7.162 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.889 5.000 -7.041 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.548 4.917 -5.671 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.645 6.301 -6.253 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.769 5.532 -3.588 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.500 6.536 -4.261 1.00 0.00 H new ATOM 229 N ASN A 19 7.387 1.607 -4.069 1.00 0.00 N ATOM 230 CA ASN A 19 8.026 0.290 -3.777 1.00 0.00 C ATOM 231 C ASN A 19 6.994 -0.672 -3.161 1.00 0.00 C ATOM 232 O ASN A 19 7.339 -1.750 -2.710 1.00 0.00 O ATOM 233 CB ASN A 19 9.137 0.598 -2.769 1.00 0.00 C ATOM 234 CG ASN A 19 10.326 1.237 -3.494 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.414 2.445 -3.590 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.249 0.473 -4.013 1.00 0.00 N ATOM 0 H ASN A 19 6.731 1.929 -3.357 1.00 0.00 H new ATOM 0 HA ASN A 19 8.415 -0.188 -4.676 1.00 0.00 H new ATOM 0 HB2 ASN A 19 8.765 1.271 -1.997 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.452 -0.318 -2.269 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.043 0.890 -4.498 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.176 -0.541 -3.933 1.00 0.00 H new ATOM 243 N TYR A 20 5.733 -0.292 -3.137 1.00 0.00 N ATOM 244 CA TYR A 20 4.684 -1.180 -2.546 1.00 0.00 C ATOM 245 C TYR A 20 3.359 -1.015 -3.299 1.00 0.00 C ATOM 246 O TYR A 20 3.232 -0.189 -4.186 1.00 0.00 O ATOM 247 CB TYR A 20 4.525 -0.704 -1.096 1.00 0.00 C ATOM 248 CG TYR A 20 5.692 -1.177 -0.262 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.758 -2.511 0.160 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.708 -0.280 0.092 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.839 -2.947 0.935 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.789 -0.718 0.867 1.00 0.00 C ATOM 253 CZ TYR A 20 7.854 -2.051 1.288 1.00 0.00 C ATOM 254 OH TYR A 20 8.919 -2.482 2.052 1.00 0.00 O ATOM 0 H TYR A 20 5.389 0.596 -3.503 1.00 0.00 H new ATOM 0 HA TYR A 20 4.962 -2.232 -2.607 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.465 0.384 -1.067 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.593 -1.086 -0.680 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.975 -3.203 -0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.658 0.749 -0.233 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.890 -3.975 1.261 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.573 -0.027 1.140 1.00 0.00 H new ATOM 0 HH TYR A 20 9.534 -1.735 2.206 1.00 0.00 H new ATOM 264 N ALA A 21 2.369 -1.791 -2.940 1.00 0.00 N ATOM 265 CA ALA A 21 1.040 -1.692 -3.611 1.00 0.00 C ATOM 266 C ALA A 21 -0.062 -1.537 -2.559 1.00 0.00 C ATOM 267 O ALA A 21 -0.217 -2.369 -1.683 1.00 0.00 O ATOM 268 CB ALA A 21 0.876 -3.009 -4.372 1.00 0.00 C ATOM 0 H ALA A 21 2.426 -2.495 -2.204 1.00 0.00 H new ATOM 0 HA ALA A 21 0.973 -0.832 -4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.081 -3.011 -4.893 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.684 -3.114 -5.097 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.909 -3.842 -3.669 1.00 0.00 H new ATOM 274 N CYS A 22 -0.825 -0.476 -2.636 1.00 0.00 N ATOM 275 CA CYS A 22 -1.919 -0.264 -1.640 1.00 0.00 C ATOM 276 C CYS A 22 -3.052 -1.269 -1.879 1.00 0.00 C ATOM 277 O CYS A 22 -3.495 -1.465 -2.996 1.00 0.00 O ATOM 278 CB CYS A 22 -2.407 1.168 -1.874 1.00 0.00 C ATOM 279 SG CYS A 22 -3.528 1.651 -0.537 1.00 0.00 S ATOM 0 H CYS A 22 -0.738 0.252 -3.345 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.577 -0.409 -0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.558 1.850 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.918 1.237 -2.834 1.00 0.00 H new ATOM 284 N SER A 23 -3.517 -1.909 -0.836 1.00 0.00 N ATOM 285 CA SER A 23 -4.618 -2.908 -0.990 1.00 0.00 C ATOM 286 C SER A 23 -5.983 -2.238 -0.789 1.00 0.00 C ATOM 287 O SER A 23 -6.118 -1.301 -0.025 1.00 0.00 O ATOM 288 CB SER A 23 -4.365 -3.946 0.103 1.00 0.00 C ATOM 289 OG SER A 23 -5.075 -5.138 -0.209 1.00 0.00 O ATOM 0 H SER A 23 -3.180 -1.782 0.118 1.00 0.00 H new ATOM 0 HA SER A 23 -4.631 -3.354 -1.984 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.298 -4.155 0.183 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.687 -3.559 1.070 1.00 0.00 H new ATOM 0 HG SER A 23 -4.882 -5.820 0.468 1.00 0.00 H new ATOM 295 N SER A 24 -6.993 -2.717 -1.472 1.00 0.00 N ATOM 296 CA SER A 24 -8.358 -2.119 -1.329 1.00 0.00 C ATOM 297 C SER A 24 -9.245 -2.975 -0.407 1.00 0.00 C ATOM 298 O SER A 24 -10.354 -2.594 -0.084 1.00 0.00 O ATOM 299 CB SER A 24 -8.931 -2.091 -2.748 1.00 0.00 C ATOM 300 OG SER A 24 -9.015 -3.420 -3.253 1.00 0.00 O ATOM 0 H SER A 24 -6.931 -3.499 -2.124 1.00 0.00 H new ATOM 0 HA SER A 24 -8.317 -1.126 -0.880 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.918 -1.629 -2.744 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.298 -1.484 -3.395 1.00 0.00 H new ATOM 0 HG SER A 24 -9.383 -3.402 -4.161 1.00 0.00 H new ATOM 306 N LYS A 25 -8.772 -4.126 0.017 1.00 0.00 N ATOM 307 CA LYS A 25 -9.597 -4.996 0.914 1.00 0.00 C ATOM 308 C LYS A 25 -9.698 -4.374 2.310 1.00 0.00 C ATOM 309 O LYS A 25 -10.778 -4.189 2.838 1.00 0.00 O ATOM 310 CB LYS A 25 -8.852 -6.334 0.971 1.00 0.00 C ATOM 311 CG LYS A 25 -8.997 -7.061 -0.369 1.00 0.00 C ATOM 312 CD LYS A 25 -10.259 -7.928 -0.353 1.00 0.00 C ATOM 313 CE LYS A 25 -9.987 -9.220 0.424 1.00 0.00 C ATOM 314 NZ LYS A 25 -9.334 -10.137 -0.555 1.00 0.00 N ATOM 0 H LYS A 25 -7.852 -4.498 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.616 -5.116 0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.798 -6.166 1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.252 -6.951 1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.052 -6.337 -1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.120 -7.682 -0.553 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.082 -7.381 0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.564 -8.163 -1.373 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.340 -9.035 1.282 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.912 -9.650 0.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.638 -10.732 -0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.055 -10.742 -0.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.854 -9.577 -1.288 1.00 0.00 H new ATOM 328 N HIS A 26 -8.580 -4.046 2.900 1.00 0.00 N ATOM 329 CA HIS A 26 -8.591 -3.424 4.261 1.00 0.00 C ATOM 330 C HIS A 26 -7.731 -2.149 4.277 1.00 0.00 C ATOM 331 O HIS A 26 -7.353 -1.663 5.328 1.00 0.00 O ATOM 332 CB HIS A 26 -8.004 -4.489 5.193 1.00 0.00 C ATOM 333 CG HIS A 26 -8.931 -4.707 6.359 1.00 0.00 C ATOM 334 ND1 HIS A 26 -9.549 -5.925 6.595 1.00 0.00 N ATOM 335 CD2 HIS A 26 -9.352 -3.871 7.364 1.00 0.00 C ATOM 336 CE1 HIS A 26 -10.302 -5.789 7.703 1.00 0.00 C ATOM 337 NE2 HIS A 26 -10.217 -4.557 8.213 1.00 0.00 N ATOM 0 H HIS A 26 -7.653 -4.182 2.497 1.00 0.00 H new ATOM 0 HA HIS A 26 -9.594 -3.126 4.568 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.861 -5.423 4.650 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -7.023 -4.174 5.549 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.057 -2.838 7.479 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -10.902 -6.580 8.128 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -10.685 -4.197 9.045 1.00 0.00 H new ATOM 345 N LYS A 27 -7.432 -1.599 3.116 1.00 0.00 N ATOM 346 CA LYS A 27 -6.610 -0.348 3.036 1.00 0.00 C ATOM 347 C LYS A 27 -5.257 -0.514 3.749 1.00 0.00 C ATOM 348 O LYS A 27 -4.988 0.130 4.747 1.00 0.00 O ATOM 349 CB LYS A 27 -7.457 0.738 3.711 1.00 0.00 C ATOM 350 CG LYS A 27 -8.144 1.589 2.640 1.00 0.00 C ATOM 351 CD LYS A 27 -9.338 2.324 3.256 1.00 0.00 C ATOM 352 CE LYS A 27 -9.106 3.837 3.179 1.00 0.00 C ATOM 353 NZ LYS A 27 -10.407 4.452 3.570 1.00 0.00 N ATOM 0 H LYS A 27 -7.728 -1.971 2.213 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.371 -0.095 2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.203 0.281 4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.827 1.366 4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.438 2.307 2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.478 0.957 1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.253 2.059 2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.470 2.019 4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.306 4.147 3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.813 4.140 2.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.324 5.488 3.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.149 4.145 2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.657 4.152 4.534 1.00 0.00 H new ATOM 367 N TRP A 28 -4.398 -1.357 3.230 1.00 0.00 N ATOM 368 CA TRP A 28 -3.053 -1.545 3.861 1.00 0.00 C ATOM 369 C TRP A 28 -1.980 -1.657 2.769 1.00 0.00 C ATOM 370 O TRP A 28 -2.261 -2.040 1.649 1.00 0.00 O ATOM 371 CB TRP A 28 -3.160 -2.828 4.708 1.00 0.00 C ATOM 372 CG TRP A 28 -2.924 -4.056 3.878 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.711 -4.510 3.482 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.900 -5.002 3.359 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.885 -5.666 2.744 1.00 0.00 N ATOM 376 CE2 TRP A 28 -3.216 -6.011 2.641 1.00 0.00 C ATOM 377 CE3 TRP A 28 -5.300 -5.079 3.436 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.898 -7.060 2.024 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -5.990 -6.133 2.817 1.00 0.00 C ATOM 380 CH2 TRP A 28 -5.290 -7.122 2.113 1.00 0.00 C ATOM 0 H TRP A 28 -4.569 -1.922 2.398 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.763 -0.703 4.490 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -2.433 -2.791 5.520 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.148 -2.881 5.166 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.762 -4.045 3.706 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.122 -6.199 2.327 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.850 -4.322 3.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.353 -7.819 1.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.067 -6.182 2.884 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.827 -7.931 1.640 1.00 0.00 H new ATOM 391 N CYS A 29 -0.759 -1.306 3.081 1.00 0.00 N ATOM 392 CA CYS A 29 0.322 -1.371 2.051 1.00 0.00 C ATOM 393 C CYS A 29 1.060 -2.712 2.098 1.00 0.00 C ATOM 394 O CYS A 29 1.329 -3.256 3.153 1.00 0.00 O ATOM 395 CB CYS A 29 1.271 -0.221 2.389 1.00 0.00 C ATOM 396 SG CYS A 29 1.284 0.956 1.015 1.00 0.00 S ATOM 0 H CYS A 29 -0.464 -0.978 4.001 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.084 -1.285 1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.951 0.274 3.306 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.276 -0.603 2.567 1.00 0.00 H new ATOM 401 N LYS A 30 1.392 -3.236 0.946 1.00 0.00 N ATOM 402 CA LYS A 30 2.123 -4.539 0.872 1.00 0.00 C ATOM 403 C LYS A 30 2.950 -4.584 -0.419 1.00 0.00 C ATOM 404 O LYS A 30 2.711 -3.825 -1.335 1.00 0.00 O ATOM 405 CB LYS A 30 1.031 -5.615 0.861 1.00 0.00 C ATOM 406 CG LYS A 30 0.059 -5.368 -0.300 1.00 0.00 C ATOM 407 CD LYS A 30 -0.823 -6.602 -0.504 1.00 0.00 C ATOM 408 CE LYS A 30 -0.076 -7.630 -1.360 1.00 0.00 C ATOM 409 NZ LYS A 30 -1.123 -8.589 -1.819 1.00 0.00 N ATOM 0 H LYS A 30 1.185 -2.812 0.042 1.00 0.00 H new ATOM 0 HA LYS A 30 2.812 -4.685 1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.483 -6.602 0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.490 -5.605 1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.561 -4.497 -0.089 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.614 -5.151 -1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.085 -7.038 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.757 -6.318 -0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.420 -7.153 -2.206 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.697 -8.137 -0.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.686 -9.323 -2.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.573 -9.033 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.841 -8.080 -2.373 1.00 0.00 H new ATOM 423 N VAL A 31 3.921 -5.457 -0.500 1.00 0.00 N ATOM 424 CA VAL A 31 4.759 -5.528 -1.741 1.00 0.00 C ATOM 425 C VAL A 31 3.890 -5.873 -2.960 1.00 0.00 C ATOM 426 O VAL A 31 3.038 -6.742 -2.904 1.00 0.00 O ATOM 427 CB VAL A 31 5.805 -6.626 -1.485 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.756 -6.181 -0.370 1.00 0.00 C ATOM 429 CG2 VAL A 31 5.118 -7.936 -1.077 1.00 0.00 C ATOM 0 H VAL A 31 4.171 -6.121 0.233 1.00 0.00 H new ATOM 0 HA VAL A 31 5.236 -4.572 -1.956 1.00 0.00 H new ATOM 0 HB VAL A 31 6.368 -6.793 -2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.496 -6.961 -0.190 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.261 -5.262 -0.668 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.188 -6.003 0.543 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.872 -8.703 -0.900 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.542 -7.776 -0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.451 -8.261 -1.876 1.00 0.00 H new