USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 177:sc= 0.255 (180deg=0.252) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 105:sc= 0.226 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 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot -150:sc= -0.276 USER MOD Single : A 23 SER OG : rot -151:sc= 2.12 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.0051) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc=-0.00508 (180deg=-0.156) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.855 10.487 5.511 1.00 0.00 N ATOM 2 CA GLY A 1 9.042 9.021 5.309 1.00 0.00 C ATOM 3 C GLY A 1 7.739 8.403 4.795 1.00 0.00 C ATOM 4 O GLY A 1 6.680 8.605 5.361 1.00 0.00 O ATOM 0 H1 GLY A 1 9.741 10.905 5.860 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.595 10.932 4.608 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.099 10.648 6.206 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.847 8.842 4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.335 8.549 6.247 1.00 0.00 H new ATOM 10 N CYS A 2 7.809 7.649 3.726 1.00 0.00 N ATOM 11 CA CYS A 2 6.574 7.014 3.169 1.00 0.00 C ATOM 12 C CYS A 2 6.169 5.795 4.008 1.00 0.00 C ATOM 13 O CYS A 2 6.933 5.305 4.821 1.00 0.00 O ATOM 14 CB CYS A 2 6.949 6.584 1.746 1.00 0.00 C ATOM 15 SG CYS A 2 8.120 5.201 1.812 1.00 0.00 S ATOM 0 H CYS A 2 8.668 7.446 3.215 1.00 0.00 H new ATOM 0 HA CYS A 2 5.726 7.699 3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.054 6.289 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.392 7.422 1.208 1.00 0.00 H new ATOM 20 N LYS A 3 4.972 5.299 3.808 1.00 0.00 N ATOM 21 CA LYS A 3 4.512 4.102 4.581 1.00 0.00 C ATOM 22 C LYS A 3 5.341 2.876 4.174 1.00 0.00 C ATOM 23 O LYS A 3 5.811 2.780 3.055 1.00 0.00 O ATOM 24 CB LYS A 3 3.042 3.912 4.197 1.00 0.00 C ATOM 25 CG LYS A 3 2.158 4.799 5.075 1.00 0.00 C ATOM 26 CD LYS A 3 0.804 5.006 4.389 1.00 0.00 C ATOM 27 CE LYS A 3 0.283 6.415 4.689 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.480 6.288 5.962 1.00 0.00 N ATOM 0 H LYS A 3 4.294 5.671 3.143 1.00 0.00 H new ATOM 0 HA LYS A 3 4.630 4.231 5.657 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.896 4.163 3.147 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.757 2.867 4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.016 4.337 6.052 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.643 5.760 5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.906 4.867 3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.090 4.261 4.740 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.104 7.125 4.791 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.354 6.779 3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.823 7.225 6.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.290 5.651 5.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.140 5.899 6.701 1.00 0.00 H new ATOM 42 N GLY A 4 5.529 1.945 5.074 1.00 0.00 N ATOM 43 CA GLY A 4 6.335 0.731 4.744 1.00 0.00 C ATOM 44 C GLY A 4 5.408 -0.408 4.316 1.00 0.00 C ATOM 45 O GLY A 4 4.812 -0.367 3.256 1.00 0.00 O ATOM 0 H GLY A 4 5.159 1.973 6.024 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.040 0.958 3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.923 0.427 5.610 1.00 0.00 H new ATOM 49 N PHE A 5 5.288 -1.425 5.134 1.00 0.00 N ATOM 50 CA PHE A 5 4.402 -2.580 4.784 1.00 0.00 C ATOM 51 C PHE A 5 3.305 -2.754 5.844 1.00 0.00 C ATOM 52 O PHE A 5 3.555 -2.659 7.033 1.00 0.00 O ATOM 53 CB PHE A 5 5.339 -3.796 4.758 1.00 0.00 C ATOM 54 CG PHE A 5 4.565 -5.053 4.409 1.00 0.00 C ATOM 55 CD1 PHE A 5 3.530 -5.008 3.465 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.890 -6.265 5.030 1.00 0.00 C ATOM 57 CE1 PHE A 5 2.822 -6.172 3.144 1.00 0.00 C ATOM 58 CE2 PHE A 5 4.182 -7.428 4.708 1.00 0.00 C ATOM 59 CZ PHE A 5 3.149 -7.382 3.765 1.00 0.00 C ATOM 0 H PHE A 5 5.766 -1.506 6.031 1.00 0.00 H new ATOM 0 HA PHE A 5 3.890 -2.440 3.832 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.133 -3.636 4.028 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.818 -3.915 5.730 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.278 -4.074 2.985 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.687 -6.302 5.758 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.024 -6.136 2.417 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.433 -8.362 5.188 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.604 -8.281 3.517 1.00 0.00 H new ATOM 69 N GLY A 6 2.091 -3.006 5.417 1.00 0.00 N ATOM 70 CA GLY A 6 0.965 -3.188 6.382 1.00 0.00 C ATOM 71 C GLY A 6 0.489 -1.825 6.904 1.00 0.00 C ATOM 72 O GLY A 6 -0.143 -1.742 7.939 1.00 0.00 O ATOM 0 H GLY A 6 1.832 -3.094 4.434 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.140 -3.708 5.895 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.288 -3.812 7.215 1.00 0.00 H new ATOM 76 N ASP A 7 0.790 -0.758 6.203 1.00 0.00 N ATOM 77 CA ASP A 7 0.356 0.594 6.667 1.00 0.00 C ATOM 78 C ASP A 7 -1.005 0.964 6.069 1.00 0.00 C ATOM 79 O ASP A 7 -1.312 0.622 4.942 1.00 0.00 O ATOM 80 CB ASP A 7 1.447 1.544 6.173 1.00 0.00 C ATOM 81 CG ASP A 7 2.681 1.395 7.066 1.00 0.00 C ATOM 82 OD1 ASP A 7 2.719 2.037 8.101 1.00 0.00 O ATOM 83 OD2 ASP A 7 3.565 0.638 6.702 1.00 0.00 O ATOM 0 H ASP A 7 1.317 -0.767 5.330 1.00 0.00 H new ATOM 0 HA ASP A 7 0.234 0.638 7.749 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.702 1.318 5.138 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.088 2.573 6.195 1.00 0.00 H new ATOM 88 N SER A 8 -1.821 1.666 6.818 1.00 0.00 N ATOM 89 CA SER A 8 -3.165 2.068 6.300 1.00 0.00 C ATOM 90 C SER A 8 -3.013 3.162 5.237 1.00 0.00 C ATOM 91 O SER A 8 -2.942 4.338 5.547 1.00 0.00 O ATOM 92 CB SER A 8 -3.925 2.600 7.518 1.00 0.00 C ATOM 93 OG SER A 8 -4.473 1.508 8.246 1.00 0.00 O ATOM 0 H SER A 8 -1.613 1.978 7.767 1.00 0.00 H new ATOM 0 HA SER A 8 -3.691 1.237 5.830 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.255 3.177 8.155 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.720 3.274 7.199 1.00 0.00 H new ATOM 0 HG SER A 8 -4.959 1.846 9.027 1.00 0.00 H new ATOM 99 N CYS A 9 -2.958 2.780 3.986 1.00 0.00 N ATOM 100 CA CYS A 9 -2.803 3.791 2.895 1.00 0.00 C ATOM 101 C CYS A 9 -4.074 3.865 2.037 1.00 0.00 C ATOM 102 O CYS A 9 -4.942 3.015 2.119 1.00 0.00 O ATOM 103 CB CYS A 9 -1.613 3.302 2.064 1.00 0.00 C ATOM 104 SG CYS A 9 -2.112 1.898 1.033 1.00 0.00 S ATOM 0 H CYS A 9 -3.014 1.811 3.672 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.639 4.794 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.241 4.111 1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.796 3.008 2.722 1.00 0.00 H new ATOM 109 N THR A 10 -4.184 4.881 1.215 1.00 0.00 N ATOM 110 CA THR A 10 -5.393 5.021 0.346 1.00 0.00 C ATOM 111 C THR A 10 -5.158 4.322 -0.999 1.00 0.00 C ATOM 112 O THR A 10 -4.160 4.565 -1.654 1.00 0.00 O ATOM 113 CB THR A 10 -5.576 6.531 0.139 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.569 7.191 1.398 1.00 0.00 O ATOM 115 CG2 THR A 10 -6.908 6.800 -0.566 1.00 0.00 C ATOM 0 H THR A 10 -3.488 5.619 1.109 1.00 0.00 H new ATOM 0 HA THR A 10 -6.275 4.566 0.797 1.00 0.00 H new ATOM 0 HB THR A 10 -4.758 6.908 -0.475 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.711 7.648 1.523 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.033 7.873 -0.710 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.914 6.300 -1.535 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.726 6.418 0.045 1.00 0.00 H new ATOM 123 N PRO A 11 -6.094 3.480 -1.377 1.00 0.00 N ATOM 124 CA PRO A 11 -5.987 2.753 -2.665 1.00 0.00 C ATOM 125 C PRO A 11 -6.227 3.719 -3.828 1.00 0.00 C ATOM 126 O PRO A 11 -7.205 4.444 -3.853 1.00 0.00 O ATOM 127 CB PRO A 11 -7.086 1.699 -2.582 1.00 0.00 C ATOM 128 CG PRO A 11 -8.082 2.254 -1.614 1.00 0.00 C ATOM 129 CD PRO A 11 -7.323 3.132 -0.651 1.00 0.00 C ATOM 0 HA PRO A 11 -5.006 2.309 -2.834 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.539 1.524 -3.558 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.691 0.743 -2.238 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.848 2.827 -2.136 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.592 1.450 -1.083 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.895 4.021 -0.386 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.102 2.607 0.278 1.00 0.00 H new ATOM 137 N GLY A 12 -5.328 3.752 -4.776 1.00 0.00 N ATOM 138 CA GLY A 12 -5.479 4.690 -5.926 1.00 0.00 C ATOM 139 C GLY A 12 -4.564 5.901 -5.704 1.00 0.00 C ATOM 140 O GLY A 12 -4.148 6.554 -6.643 1.00 0.00 O ATOM 0 H GLY A 12 -4.493 3.167 -4.803 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.220 4.188 -6.858 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.516 5.013 -6.015 1.00 0.00 H new ATOM 144 N LYS A 13 -4.242 6.199 -4.463 1.00 0.00 N ATOM 145 CA LYS A 13 -3.348 7.359 -4.166 1.00 0.00 C ATOM 146 C LYS A 13 -1.903 6.881 -3.971 1.00 0.00 C ATOM 147 O LYS A 13 -0.966 7.597 -4.269 1.00 0.00 O ATOM 148 CB LYS A 13 -3.891 7.965 -2.867 1.00 0.00 C ATOM 149 CG LYS A 13 -4.454 9.362 -3.145 1.00 0.00 C ATOM 150 CD LYS A 13 -5.895 9.242 -3.647 1.00 0.00 C ATOM 151 CE LYS A 13 -6.286 10.518 -4.398 1.00 0.00 C ATOM 152 NZ LYS A 13 -7.605 10.920 -3.828 1.00 0.00 N ATOM 0 H LYS A 13 -4.564 5.684 -3.643 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.337 8.085 -4.979 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.670 7.324 -2.453 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.097 8.024 -2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.423 9.965 -2.238 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.840 9.872 -3.888 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.991 8.378 -4.304 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.571 9.081 -2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.541 11.301 -4.257 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.359 10.337 -5.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.935 11.788 -4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.297 10.159 -3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.504 11.094 -2.808 1.00 0.00 H new ATOM 166 N ASN A 14 -1.724 5.677 -3.470 1.00 0.00 N ATOM 167 CA ASN A 14 -0.347 5.131 -3.244 1.00 0.00 C ATOM 168 C ASN A 14 0.452 6.051 -2.306 1.00 0.00 C ATOM 169 O ASN A 14 1.369 6.735 -2.721 1.00 0.00 O ATOM 170 CB ASN A 14 0.298 5.055 -4.635 1.00 0.00 C ATOM 171 CG ASN A 14 1.160 3.794 -4.736 1.00 0.00 C ATOM 172 OD1 ASN A 14 2.227 3.725 -4.157 1.00 0.00 O ATOM 173 ND2 ASN A 14 0.743 2.786 -5.454 1.00 0.00 N ATOM 0 H ASN A 14 -2.481 5.046 -3.207 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.369 4.152 -2.765 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.474 5.042 -5.404 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.909 5.940 -4.812 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.312 1.943 -5.528 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.152 2.842 -5.940 1.00 0.00 H new ATOM 180 N GLU A 15 0.108 6.063 -1.041 1.00 0.00 N ATOM 181 CA GLU A 15 0.844 6.931 -0.065 1.00 0.00 C ATOM 182 C GLU A 15 2.228 6.341 0.247 1.00 0.00 C ATOM 183 O GLU A 15 3.130 7.050 0.652 1.00 0.00 O ATOM 184 CB GLU A 15 -0.027 6.950 1.196 1.00 0.00 C ATOM 185 CG GLU A 15 -0.693 8.323 1.339 1.00 0.00 C ATOM 186 CD GLU A 15 -1.785 8.480 0.278 1.00 0.00 C ATOM 187 OE1 GLU A 15 -2.865 7.954 0.485 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.522 9.124 -0.726 1.00 0.00 O ATOM 0 H GLU A 15 -0.650 5.510 -0.641 1.00 0.00 H new ATOM 0 HA GLU A 15 1.011 7.933 -0.460 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.786 6.170 1.138 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.582 6.737 2.074 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.123 8.427 2.335 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.051 9.112 1.229 1.00 0.00 H new ATOM 195 N CYS A 16 2.402 5.054 0.059 1.00 0.00 N ATOM 196 CA CYS A 16 3.727 4.418 0.340 1.00 0.00 C ATOM 197 C CYS A 16 4.762 4.835 -0.714 1.00 0.00 C ATOM 198 O CYS A 16 4.463 5.572 -1.635 1.00 0.00 O ATOM 199 CB CYS A 16 3.467 2.913 0.267 1.00 0.00 C ATOM 200 SG CYS A 16 2.393 2.426 1.636 1.00 0.00 S ATOM 0 H CYS A 16 1.681 4.416 -0.278 1.00 0.00 H new ATOM 0 HA CYS A 16 4.127 4.720 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.000 2.659 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.409 2.367 0.316 1.00 0.00 H new ATOM 205 N CYS A 17 5.977 4.360 -0.585 1.00 0.00 N ATOM 206 CA CYS A 17 7.041 4.718 -1.575 1.00 0.00 C ATOM 207 C CYS A 17 6.711 4.114 -2.951 1.00 0.00 C ATOM 208 O CYS A 17 5.755 3.369 -3.084 1.00 0.00 O ATOM 209 CB CYS A 17 8.327 4.110 -1.006 1.00 0.00 C ATOM 210 SG CYS A 17 9.139 5.318 0.071 1.00 0.00 S ATOM 0 H CYS A 17 6.278 3.738 0.165 1.00 0.00 H new ATOM 0 HA CYS A 17 7.131 5.795 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.097 3.204 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.996 3.822 -1.817 1.00 0.00 H new ATOM 215 N PRO A 18 7.508 4.456 -3.941 1.00 0.00 N ATOM 216 CA PRO A 18 7.278 3.936 -5.316 1.00 0.00 C ATOM 217 C PRO A 18 7.761 2.484 -5.452 1.00 0.00 C ATOM 218 O PRO A 18 8.441 2.124 -6.397 1.00 0.00 O ATOM 219 CB PRO A 18 8.094 4.879 -6.196 1.00 0.00 C ATOM 220 CG PRO A 18 9.171 5.418 -5.304 1.00 0.00 C ATOM 221 CD PRO A 18 8.674 5.347 -3.879 1.00 0.00 C ATOM 0 HA PRO A 18 6.223 3.913 -5.588 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.518 4.352 -7.050 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.473 5.682 -6.593 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.087 4.838 -5.418 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.410 6.447 -5.574 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.440 4.953 -3.211 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.401 6.333 -3.504 1.00 0.00 H new ATOM 229 N ASN A 19 7.387 1.652 -4.522 1.00 0.00 N ATOM 230 CA ASN A 19 7.777 0.213 -4.567 1.00 0.00 C ATOM 231 C ASN A 19 6.720 -0.629 -3.834 1.00 0.00 C ATOM 232 O ASN A 19 6.976 -1.751 -3.439 1.00 0.00 O ATOM 233 CB ASN A 19 9.125 0.142 -3.846 1.00 0.00 C ATOM 234 CG ASN A 19 10.169 -0.482 -4.776 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.314 -1.688 -4.821 1.00 0.00 O ATOM 236 ND2 ASN A 19 10.907 0.292 -5.525 1.00 0.00 N ATOM 0 H ASN A 19 6.817 1.912 -3.717 1.00 0.00 H new ATOM 0 HA ASN A 19 7.848 -0.172 -5.584 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.441 1.141 -3.545 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.032 -0.451 -2.936 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.605 -0.115 -6.148 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.786 1.304 -5.488 1.00 0.00 H new ATOM 243 N TYR A 20 5.534 -0.087 -3.648 1.00 0.00 N ATOM 244 CA TYR A 20 4.459 -0.844 -2.934 1.00 0.00 C ATOM 245 C TYR A 20 3.100 -0.602 -3.607 1.00 0.00 C ATOM 246 O TYR A 20 2.893 0.401 -4.267 1.00 0.00 O ATOM 247 CB TYR A 20 4.450 -0.272 -1.511 1.00 0.00 C ATOM 248 CG TYR A 20 5.246 -1.159 -0.578 1.00 0.00 C ATOM 249 CD1 TYR A 20 6.645 -1.112 -0.585 1.00 0.00 C ATOM 250 CD2 TYR A 20 4.580 -2.021 0.302 1.00 0.00 C ATOM 251 CE1 TYR A 20 7.378 -1.930 0.284 1.00 0.00 C ATOM 252 CE2 TYR A 20 5.312 -2.837 1.170 1.00 0.00 C ATOM 253 CZ TYR A 20 6.710 -2.792 1.162 1.00 0.00 C ATOM 254 OH TYR A 20 7.433 -3.597 2.021 1.00 0.00 O ATOM 0 H TYR A 20 5.268 0.847 -3.961 1.00 0.00 H new ATOM 0 HA TYR A 20 4.638 -1.919 -2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.871 0.733 -1.514 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.424 -0.186 -1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.159 -0.445 -1.261 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.501 -2.056 0.310 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.457 -1.896 0.277 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.798 -3.503 1.847 1.00 0.00 H new ATOM 0 HH TYR A 20 6.931 -4.420 2.198 1.00 0.00 H new ATOM 264 N ALA A 21 2.173 -1.508 -3.429 1.00 0.00 N ATOM 265 CA ALA A 21 0.818 -1.345 -4.036 1.00 0.00 C ATOM 266 C ALA A 21 -0.240 -1.277 -2.927 1.00 0.00 C ATOM 267 O ALA A 21 -0.367 -2.182 -2.123 1.00 0.00 O ATOM 268 CB ALA A 21 0.613 -2.589 -4.903 1.00 0.00 C ATOM 0 H ALA A 21 2.298 -2.361 -2.884 1.00 0.00 H new ATOM 0 HA ALA A 21 0.731 -0.430 -4.622 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.364 -2.541 -5.383 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.390 -2.633 -5.666 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.667 -3.481 -4.278 1.00 0.00 H new ATOM 274 N CYS A 22 -0.993 -0.206 -2.874 1.00 0.00 N ATOM 275 CA CYS A 22 -2.041 -0.071 -1.812 1.00 0.00 C ATOM 276 C CYS A 22 -3.194 -1.052 -2.061 1.00 0.00 C ATOM 277 O CYS A 22 -3.659 -1.209 -3.176 1.00 0.00 O ATOM 278 CB CYS A 22 -2.533 1.374 -1.914 1.00 0.00 C ATOM 279 SG CYS A 22 -1.538 2.427 -0.829 1.00 0.00 S ATOM 0 H CYS A 22 -0.928 0.581 -3.520 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.646 -0.298 -0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.460 1.723 -2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.584 1.433 -1.632 1.00 0.00 H new ATOM 284 N SER A 23 -3.658 -1.711 -1.026 1.00 0.00 N ATOM 285 CA SER A 23 -4.782 -2.686 -1.188 1.00 0.00 C ATOM 286 C SER A 23 -6.136 -1.983 -1.027 1.00 0.00 C ATOM 287 O SER A 23 -6.228 -0.919 -0.442 1.00 0.00 O ATOM 288 CB SER A 23 -4.581 -3.716 -0.076 1.00 0.00 C ATOM 289 OG SER A 23 -5.269 -4.912 -0.420 1.00 0.00 O ATOM 0 H SER A 23 -3.305 -1.615 -0.074 1.00 0.00 H new ATOM 0 HA SER A 23 -4.782 -3.144 -2.177 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.519 -3.919 0.061 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.955 -3.326 0.870 1.00 0.00 H new ATOM 0 HG SER A 23 -5.548 -5.375 0.397 1.00 0.00 H new ATOM 295 N SER A 24 -7.187 -2.572 -1.546 1.00 0.00 N ATOM 296 CA SER A 24 -8.542 -1.943 -1.430 1.00 0.00 C ATOM 297 C SER A 24 -9.458 -2.751 -0.492 1.00 0.00 C ATOM 298 O SER A 24 -10.496 -2.269 -0.081 1.00 0.00 O ATOM 299 CB SER A 24 -9.102 -1.946 -2.854 1.00 0.00 C ATOM 300 OG SER A 24 -9.448 -0.617 -3.225 1.00 0.00 O ATOM 0 H SER A 24 -7.165 -3.461 -2.045 1.00 0.00 H new ATOM 0 HA SER A 24 -8.482 -0.940 -1.007 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.363 -2.349 -3.547 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.978 -2.592 -2.911 1.00 0.00 H new ATOM 0 HG SER A 24 -9.806 -0.615 -4.137 1.00 0.00 H new ATOM 306 N LYS A 25 -9.092 -3.967 -0.150 1.00 0.00 N ATOM 307 CA LYS A 25 -9.958 -4.781 0.761 1.00 0.00 C ATOM 308 C LYS A 25 -9.921 -4.206 2.180 1.00 0.00 C ATOM 309 O LYS A 25 -10.948 -3.955 2.782 1.00 0.00 O ATOM 310 CB LYS A 25 -9.370 -6.197 0.728 1.00 0.00 C ATOM 311 CG LYS A 25 -10.439 -7.206 1.158 1.00 0.00 C ATOM 312 CD LYS A 25 -9.831 -8.218 2.134 1.00 0.00 C ATOM 313 CE LYS A 25 -10.935 -9.134 2.675 1.00 0.00 C ATOM 314 NZ LYS A 25 -10.222 -10.324 3.222 1.00 0.00 N ATOM 0 H LYS A 25 -8.236 -4.427 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 25 -11.002 -4.776 0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.016 -6.432 -0.276 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.508 -6.260 1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.274 -6.687 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.837 -7.723 0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.067 -8.810 1.631 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.341 -7.697 2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.518 -8.634 3.449 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.631 -9.420 1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.915 -10.996 3.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.682 -10.784 2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.572 -10.023 3.976 1.00 0.00 H new ATOM 328 N HIS A 26 -8.747 -3.981 2.708 1.00 0.00 N ATOM 329 CA HIS A 26 -8.632 -3.404 4.083 1.00 0.00 C ATOM 330 C HIS A 26 -7.815 -2.100 4.056 1.00 0.00 C ATOM 331 O HIS A 26 -7.444 -1.577 5.091 1.00 0.00 O ATOM 332 CB HIS A 26 -7.924 -4.475 4.918 1.00 0.00 C ATOM 333 CG HIS A 26 -8.790 -4.854 6.089 1.00 0.00 C ATOM 334 ND1 HIS A 26 -8.986 -6.173 6.469 1.00 0.00 N ATOM 335 CD2 HIS A 26 -9.522 -4.097 6.971 1.00 0.00 C ATOM 336 CE1 HIS A 26 -9.807 -6.169 7.535 1.00 0.00 C ATOM 337 NE2 HIS A 26 -10.164 -4.930 7.883 1.00 0.00 N ATOM 0 H HIS A 26 -7.858 -4.172 2.245 1.00 0.00 H new ATOM 0 HA HIS A 26 -9.607 -3.151 4.500 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.719 -5.353 4.305 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.963 -4.100 5.269 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.589 -3.019 6.959 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -10.137 -7.060 8.047 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -10.775 -4.654 8.651 1.00 0.00 H new ATOM 345 N LYS A 27 -7.548 -1.566 2.880 1.00 0.00 N ATOM 346 CA LYS A 27 -6.773 -0.288 2.766 1.00 0.00 C ATOM 347 C LYS A 27 -5.383 -0.412 3.414 1.00 0.00 C ATOM 348 O LYS A 27 -4.949 0.464 4.140 1.00 0.00 O ATOM 349 CB LYS A 27 -7.624 0.762 3.490 1.00 0.00 C ATOM 350 CG LYS A 27 -8.047 1.846 2.498 1.00 0.00 C ATOM 351 CD LYS A 27 -8.921 2.881 3.213 1.00 0.00 C ATOM 352 CE LYS A 27 -8.137 4.187 3.392 1.00 0.00 C ATOM 353 NZ LYS A 27 -7.357 4.008 4.651 1.00 0.00 N ATOM 0 H LYS A 27 -7.838 -1.968 1.989 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.592 -0.021 1.725 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.504 0.293 3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.056 1.204 4.309 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.167 2.329 2.074 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.597 1.401 1.669 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.827 3.066 2.636 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.234 2.498 4.184 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.478 4.370 2.543 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.809 5.042 3.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.959 4.923 4.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.983 3.645 5.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.585 3.331 4.488 1.00 0.00 H new ATOM 367 N TRP A 28 -4.674 -1.483 3.143 1.00 0.00 N ATOM 368 CA TRP A 28 -3.307 -1.643 3.731 1.00 0.00 C ATOM 369 C TRP A 28 -2.254 -1.660 2.613 1.00 0.00 C ATOM 370 O TRP A 28 -2.547 -1.994 1.480 1.00 0.00 O ATOM 371 CB TRP A 28 -3.342 -2.973 4.509 1.00 0.00 C ATOM 372 CG TRP A 28 -3.077 -4.144 3.605 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.851 -4.565 3.218 1.00 0.00 C ATOM 374 CD2 TRP A 28 -4.032 -5.058 2.992 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.994 -5.673 2.402 1.00 0.00 N ATOM 376 CE2 TRP A 28 -3.319 -6.015 2.233 1.00 0.00 C ATOM 377 CE3 TRP A 28 -5.433 -5.147 3.018 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.973 -7.025 1.526 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -6.096 -6.163 2.310 1.00 0.00 C ATOM 380 CH2 TRP A 28 -5.366 -7.100 1.564 1.00 0.00 C ATOM 0 H TRP A 28 -4.981 -2.249 2.543 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.038 -0.819 4.392 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -2.598 -2.950 5.305 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.315 -3.092 4.985 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.913 -4.110 3.500 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.215 -6.175 1.977 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.005 -4.429 3.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.405 -7.743 0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.174 -6.223 2.340 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.881 -7.878 1.020 1.00 0.00 H new ATOM 391 N CYS A 29 -1.036 -1.292 2.921 1.00 0.00 N ATOM 392 CA CYS A 29 0.028 -1.271 1.870 1.00 0.00 C ATOM 393 C CYS A 29 0.771 -2.607 1.806 1.00 0.00 C ATOM 394 O CYS A 29 1.043 -3.231 2.814 1.00 0.00 O ATOM 395 CB CYS A 29 0.985 -0.156 2.285 1.00 0.00 C ATOM 396 SG CYS A 29 1.266 0.939 0.874 1.00 0.00 S ATOM 0 H CYS A 29 -0.732 -1.006 3.852 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.398 -1.104 0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.567 0.406 3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.930 -0.579 2.626 1.00 0.00 H new ATOM 401 N LYS A 30 1.111 -3.034 0.618 1.00 0.00 N ATOM 402 CA LYS A 30 1.855 -4.319 0.451 1.00 0.00 C ATOM 403 C LYS A 30 2.756 -4.238 -0.783 1.00 0.00 C ATOM 404 O LYS A 30 2.597 -3.369 -1.617 1.00 0.00 O ATOM 405 CB LYS A 30 0.781 -5.401 0.275 1.00 0.00 C ATOM 406 CG LYS A 30 -0.211 -4.994 -0.822 1.00 0.00 C ATOM 407 CD LYS A 30 -0.587 -6.221 -1.657 1.00 0.00 C ATOM 408 CE LYS A 30 -1.638 -7.052 -0.913 1.00 0.00 C ATOM 409 NZ LYS A 30 -1.670 -8.363 -1.622 1.00 0.00 N ATOM 0 H LYS A 30 0.903 -2.543 -0.252 1.00 0.00 H new ATOM 0 HA LYS A 30 2.497 -4.538 1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.250 -6.350 0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.251 -5.553 1.215 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.105 -4.559 -0.375 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.231 -4.229 -1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.977 -5.908 -2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.299 -6.826 -1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.371 -7.178 0.136 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.614 -6.567 -0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.368 -8.986 -1.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.934 -8.213 -2.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.730 -8.805 -1.576 1.00 0.00 H new ATOM 423 N VAL A 31 3.703 -5.131 -0.906 1.00 0.00 N ATOM 424 CA VAL A 31 4.617 -5.092 -2.093 1.00 0.00 C ATOM 425 C VAL A 31 3.848 -5.463 -3.367 1.00 0.00 C ATOM 426 O VAL A 31 2.798 -6.076 -3.316 1.00 0.00 O ATOM 427 CB VAL A 31 5.717 -6.116 -1.819 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.877 -5.898 -2.794 1.00 0.00 C ATOM 429 CG2 VAL A 31 6.235 -5.974 -0.382 1.00 0.00 C ATOM 0 H VAL A 31 3.885 -5.883 -0.241 1.00 0.00 H new ATOM 0 HA VAL A 31 5.033 -4.095 -2.242 1.00 0.00 H new ATOM 0 HB VAL A 31 5.303 -7.115 -1.952 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.661 -6.630 -2.597 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.520 -6.016 -3.817 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.278 -4.893 -2.664 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.018 -6.711 -0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.640 -4.972 -0.238 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.416 -6.138 0.318 1.00 0.00 H new ATOM 439 N TYR A 32 4.373 -5.097 -4.508 1.00 0.00 N ATOM 440 CA TYR A 32 3.688 -5.424 -5.801 1.00 0.00 C ATOM 441 C TYR A 32 4.341 -6.645 -6.471 1.00 0.00 C ATOM 442 O TYR A 32 3.734 -7.300 -7.300 1.00 0.00 O ATOM 443 CB TYR A 32 3.838 -4.167 -6.676 1.00 0.00 C ATOM 444 CG TYR A 32 5.293 -3.938 -7.036 1.00 0.00 C ATOM 445 CD1 TYR A 32 5.847 -4.570 -8.156 1.00 0.00 C ATOM 446 CD2 TYR A 32 6.086 -3.091 -6.248 1.00 0.00 C ATOM 447 CE1 TYR A 32 7.191 -4.358 -8.487 1.00 0.00 C ATOM 448 CE2 TYR A 32 7.429 -2.881 -6.579 1.00 0.00 C ATOM 449 CZ TYR A 32 7.982 -3.514 -7.698 1.00 0.00 C ATOM 450 OH TYR A 32 9.307 -3.306 -8.024 1.00 0.00 O ATOM 0 H TYR A 32 5.249 -4.584 -4.603 1.00 0.00 H new ATOM 0 HA TYR A 32 2.640 -5.682 -5.649 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.246 -4.277 -7.585 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.448 -3.299 -6.145 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.237 -5.221 -8.765 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.660 -2.601 -5.385 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.618 -4.846 -9.351 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.039 -2.230 -5.971 1.00 0.00 H new ATOM 0 HH TYR A 32 9.711 -2.693 -7.375 1.00 0.00 H new ATOM 460 N LEU A 33 5.567 -6.958 -6.119 1.00 0.00 N ATOM 461 CA LEU A 33 6.253 -8.136 -6.733 1.00 0.00 C ATOM 462 C LEU A 33 5.777 -9.432 -6.064 1.00 0.00 C ATOM 463 O LEU A 33 5.231 -10.269 -6.764 1.00 0.00 O ATOM 464 CB LEU A 33 7.749 -7.908 -6.476 1.00 0.00 C ATOM 465 CG LEU A 33 8.564 -8.351 -7.699 1.00 0.00 C ATOM 466 CD1 LEU A 33 8.316 -9.835 -7.980 1.00 0.00 C ATOM 467 CD2 LEU A 33 8.156 -7.525 -8.922 1.00 0.00 C ATOM 468 OXT LEU A 33 5.961 -9.565 -4.863 1.00 0.00 O ATOM 0 H LEU A 33 6.121 -6.446 -5.432 1.00 0.00 H new ATOM 0 HA LEU A 33 6.037 -8.232 -7.797 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.934 -6.854 -6.267 1.00 0.00 H new ATOM 0 HB3 LEU A 33 8.065 -8.468 -5.596 1.00 0.00 H new ATOM 0 HG LEU A 33 9.623 -8.195 -7.494 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.897 -10.143 -8.849 1.00 0.00 H new ATOM 0 HD12 LEU A 33 8.618 -10.425 -7.114 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.256 -9.996 -8.177 1.00 0.00 H new ATOM 0 HD21 LEU A 33 8.738 -7.844 -9.787 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.095 -7.673 -9.124 1.00 0.00 H new ATOM 0 HD23 LEU A 33 8.344 -6.469 -8.727 1.00 0.00 H new TER 480 LEU A 33