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+ 157:sc= -0.052 (180deg=-0.197) USER MOD Single : A 8 SER OG : rot 47:sc= 0.4 USER MOD Single : A 10 THR OG1 : rot 116:sc= 0.696 USER MOD Single : A 13 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0482) 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=-0.054) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 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= -1.93 X(o=-1.9,f=-2.4) 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 Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.073 10.929 4.329 1.00 0.00 N ATOM 2 CA GLY A 1 8.098 10.687 2.857 1.00 0.00 C ATOM 3 C GLY A 1 6.899 9.822 2.457 1.00 0.00 C ATOM 4 O GLY A 1 5.874 10.326 2.038 1.00 0.00 O ATOM 0 H1 GLY A 1 8.888 11.516 4.598 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.193 11.420 4.585 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.121 10.020 4.831 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.069 11.636 2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.027 10.191 2.576 1.00 0.00 H new ATOM 10 N CYS A 2 7.022 8.523 2.586 1.00 0.00 N ATOM 11 CA CYS A 2 5.890 7.617 2.215 1.00 0.00 C ATOM 12 C CYS A 2 5.822 6.418 3.174 1.00 0.00 C ATOM 13 O CYS A 2 6.713 6.197 3.975 1.00 0.00 O ATOM 14 CB CYS A 2 6.188 7.155 0.782 1.00 0.00 C ATOM 15 SG CYS A 2 7.917 6.633 0.637 1.00 0.00 S ATOM 0 H CYS A 2 7.857 8.051 2.932 1.00 0.00 H new ATOM 0 HA CYS A 2 4.927 8.123 2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.528 6.330 0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.986 7.965 0.082 1.00 0.00 H new ATOM 20 N LYS A 3 4.761 5.651 3.101 1.00 0.00 N ATOM 21 CA LYS A 3 4.613 4.468 4.009 1.00 0.00 C ATOM 22 C LYS A 3 5.412 3.267 3.483 1.00 0.00 C ATOM 23 O LYS A 3 5.710 3.174 2.308 1.00 0.00 O ATOM 24 CB LYS A 3 3.115 4.155 4.006 1.00 0.00 C ATOM 25 CG LYS A 3 2.398 5.068 5.004 1.00 0.00 C ATOM 26 CD LYS A 3 0.904 5.117 4.674 1.00 0.00 C ATOM 27 CE LYS A 3 0.240 6.244 5.471 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.517 7.041 4.465 1.00 0.00 N ATOM 0 H LYS A 3 3.989 5.793 2.450 1.00 0.00 H new ATOM 0 HA LYS A 3 4.992 4.676 5.010 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.705 4.299 3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.951 3.110 4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.544 4.700 6.019 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.823 6.071 4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.762 5.281 3.606 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.436 4.162 4.915 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.424 5.845 6.238 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.984 6.857 5.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.282 7.562 4.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.125 7.715 4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.924 6.403 3.751 1.00 0.00 H new ATOM 42 N GLY A 4 5.758 2.346 4.351 1.00 0.00 N ATOM 43 CA GLY A 4 6.538 1.146 3.916 1.00 0.00 C ATOM 44 C GLY A 4 5.585 -0.021 3.645 1.00 0.00 C ATOM 45 O GLY A 4 4.946 -0.079 2.613 1.00 0.00 O ATOM 0 H GLY A 4 5.532 2.375 5.345 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.109 1.378 3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.257 0.869 4.687 1.00 0.00 H new ATOM 49 N PHE A 5 5.484 -0.951 4.563 1.00 0.00 N ATOM 50 CA PHE A 5 4.570 -2.116 4.360 1.00 0.00 C ATOM 51 C PHE A 5 3.603 -2.247 5.544 1.00 0.00 C ATOM 52 O PHE A 5 3.966 -2.013 6.682 1.00 0.00 O ATOM 53 CB PHE A 5 5.489 -3.338 4.276 1.00 0.00 C ATOM 54 CG PHE A 5 4.650 -4.591 4.159 1.00 0.00 C ATOM 55 CD1 PHE A 5 3.987 -4.882 2.959 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.526 -5.455 5.255 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.200 -6.036 2.857 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.741 -6.609 5.150 1.00 0.00 C ATOM 59 CZ PHE A 5 3.078 -6.899 3.952 1.00 0.00 C ATOM 0 H PHE A 5 5.996 -0.953 5.445 1.00 0.00 H new ATOM 0 HA PHE A 5 3.959 -2.007 3.464 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.152 -3.250 3.415 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.122 -3.392 5.162 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.083 -4.217 2.114 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.036 -5.231 6.180 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.687 -6.260 1.933 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.647 -7.276 5.994 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.472 -7.789 3.873 1.00 0.00 H new ATOM 69 N GLY A 6 2.375 -2.624 5.278 1.00 0.00 N ATOM 70 CA GLY A 6 1.371 -2.776 6.376 1.00 0.00 C ATOM 71 C GLY A 6 0.929 -1.397 6.892 1.00 0.00 C ATOM 72 O GLY A 6 0.326 -1.292 7.943 1.00 0.00 O ATOM 0 H GLY A 6 2.025 -2.834 4.343 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.506 -3.330 6.012 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.801 -3.356 7.193 1.00 0.00 H new ATOM 76 N ASP A 7 1.221 -0.343 6.165 1.00 0.00 N ATOM 77 CA ASP A 7 0.817 1.023 6.617 1.00 0.00 C ATOM 78 C ASP A 7 -0.564 1.384 6.059 1.00 0.00 C ATOM 79 O ASP A 7 -0.954 0.919 5.007 1.00 0.00 O ATOM 80 CB ASP A 7 1.884 1.961 6.051 1.00 0.00 C ATOM 81 CG ASP A 7 3.189 1.794 6.833 1.00 0.00 C ATOM 82 OD1 ASP A 7 3.358 2.492 7.819 1.00 0.00 O ATOM 83 OD2 ASP A 7 3.996 0.974 6.431 1.00 0.00 O ATOM 0 H ASP A 7 1.722 -0.373 5.277 1.00 0.00 H new ATOM 0 HA ASP A 7 0.747 1.091 7.703 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.051 1.742 4.996 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.542 2.994 6.112 1.00 0.00 H new ATOM 88 N SER A 8 -1.300 2.212 6.757 1.00 0.00 N ATOM 89 CA SER A 8 -2.658 2.610 6.271 1.00 0.00 C ATOM 90 C SER A 8 -2.544 3.564 5.072 1.00 0.00 C ATOM 91 O SER A 8 -2.453 4.768 5.228 1.00 0.00 O ATOM 92 CB SER A 8 -3.324 3.312 7.462 1.00 0.00 C ATOM 93 OG SER A 8 -2.439 4.293 7.992 1.00 0.00 O ATOM 0 H SER A 8 -1.019 2.630 7.644 1.00 0.00 H new ATOM 0 HA SER A 8 -3.237 1.751 5.932 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.256 3.781 7.146 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.578 2.583 8.231 1.00 0.00 H new ATOM 0 HG SER A 8 -2.064 4.825 7.259 1.00 0.00 H new ATOM 99 N CYS A 9 -2.555 3.027 3.875 1.00 0.00 N ATOM 100 CA CYS A 9 -2.455 3.891 2.656 1.00 0.00 C ATOM 101 C CYS A 9 -3.821 3.991 1.964 1.00 0.00 C ATOM 102 O CYS A 9 -4.674 3.140 2.130 1.00 0.00 O ATOM 103 CB CYS A 9 -1.433 3.197 1.745 1.00 0.00 C ATOM 104 SG CYS A 9 -2.072 1.590 1.201 1.00 0.00 S ATOM 0 H CYS A 9 -2.629 2.027 3.690 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.148 4.908 2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.221 3.825 0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.492 3.061 2.278 1.00 0.00 H new ATOM 109 N THR A 10 -4.031 5.026 1.188 1.00 0.00 N ATOM 110 CA THR A 10 -5.343 5.185 0.485 1.00 0.00 C ATOM 111 C THR A 10 -5.242 4.645 -0.949 1.00 0.00 C ATOM 112 O THR A 10 -4.341 5.012 -1.679 1.00 0.00 O ATOM 113 CB THR A 10 -5.616 6.695 0.469 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.506 7.213 1.789 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.027 6.959 -0.069 1.00 0.00 C ATOM 0 H THR A 10 -3.352 5.767 1.011 1.00 0.00 H new ATOM 0 HA THR A 10 -6.142 4.635 0.981 1.00 0.00 H new ATOM 0 HB THR A 10 -4.887 7.186 -0.175 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.758 7.845 1.831 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.218 8.032 -0.079 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.109 6.566 -1.082 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.759 6.466 0.571 1.00 0.00 H new ATOM 123 N PRO A 11 -6.179 3.795 -1.309 1.00 0.00 N ATOM 124 CA PRO A 11 -6.189 3.216 -2.676 1.00 0.00 C ATOM 125 C PRO A 11 -6.581 4.288 -3.694 1.00 0.00 C ATOM 126 O PRO A 11 -7.571 4.980 -3.536 1.00 0.00 O ATOM 127 CB PRO A 11 -7.237 2.109 -2.596 1.00 0.00 C ATOM 128 CG PRO A 11 -8.137 2.510 -1.471 1.00 0.00 C ATOM 129 CD PRO A 11 -7.300 3.299 -0.496 1.00 0.00 C ATOM 0 HA PRO A 11 -5.218 2.837 -2.995 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.790 2.020 -3.531 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.775 1.140 -2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.969 3.110 -1.838 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.566 1.632 -0.988 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.867 4.119 -0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.951 2.675 0.327 1.00 0.00 H new ATOM 137 N GLY A 12 -5.790 4.445 -4.722 1.00 0.00 N ATOM 138 CA GLY A 12 -6.080 5.487 -5.746 1.00 0.00 C ATOM 139 C GLY A 12 -5.105 6.654 -5.554 1.00 0.00 C ATOM 140 O GLY A 12 -4.750 7.336 -6.497 1.00 0.00 O ATOM 0 H GLY A 12 -4.951 3.892 -4.896 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.977 5.070 -6.748 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.108 5.835 -5.650 1.00 0.00 H new ATOM 144 N LYS A 13 -4.661 6.880 -4.338 1.00 0.00 N ATOM 145 CA LYS A 13 -3.699 7.994 -4.079 1.00 0.00 C ATOM 146 C LYS A 13 -2.262 7.455 -4.026 1.00 0.00 C ATOM 147 O LYS A 13 -1.318 8.165 -4.313 1.00 0.00 O ATOM 148 CB LYS A 13 -4.102 8.572 -2.719 1.00 0.00 C ATOM 149 CG LYS A 13 -5.526 9.129 -2.797 1.00 0.00 C ATOM 150 CD LYS A 13 -5.858 9.867 -1.499 1.00 0.00 C ATOM 151 CE LYS A 13 -7.360 10.172 -1.450 1.00 0.00 C ATOM 152 NZ LYS A 13 -7.553 11.346 -2.350 1.00 0.00 N ATOM 0 H LYS A 13 -4.926 6.339 -3.515 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.729 8.748 -4.865 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.045 7.799 -1.953 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.408 9.361 -2.428 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.617 9.806 -3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.236 8.318 -2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.572 9.260 -0.640 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.286 10.793 -1.439 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.946 9.317 -1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.682 10.398 -0.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.028 12.110 -1.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.628 11.681 -2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.138 11.067 -3.164 1.00 0.00 H new ATOM 166 N ASN A 14 -2.098 6.201 -3.659 1.00 0.00 N ATOM 167 CA ASN A 14 -0.732 5.591 -3.579 1.00 0.00 C ATOM 168 C ASN A 14 0.166 6.396 -2.628 1.00 0.00 C ATOM 169 O ASN A 14 1.228 6.862 -3.001 1.00 0.00 O ATOM 170 CB ASN A 14 -0.185 5.621 -5.013 1.00 0.00 C ATOM 171 CG ASN A 14 0.635 4.355 -5.276 1.00 0.00 C ATOM 172 OD1 ASN A 14 0.179 3.454 -5.951 1.00 0.00 O ATOM 173 ND2 ASN A 14 1.833 4.248 -4.767 1.00 0.00 N ATOM 0 H ASN A 14 -2.861 5.571 -3.410 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.763 4.575 -3.185 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.007 5.688 -5.725 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.436 6.505 -5.158 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.386 3.408 -4.936 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.216 5.005 -4.200 1.00 0.00 H new ATOM 180 N GLU A 15 -0.253 6.554 -1.395 1.00 0.00 N ATOM 181 CA GLU A 15 0.573 7.319 -0.407 1.00 0.00 C ATOM 182 C GLU A 15 1.794 6.493 0.033 1.00 0.00 C ATOM 183 O GLU A 15 2.755 7.030 0.553 1.00 0.00 O ATOM 184 CB GLU A 15 -0.357 7.579 0.782 1.00 0.00 C ATOM 185 CG GLU A 15 -0.984 8.969 0.646 1.00 0.00 C ATOM 186 CD GLU A 15 -2.076 9.144 1.704 1.00 0.00 C ATOM 187 OE1 GLU A 15 -1.736 9.459 2.832 1.00 0.00 O ATOM 188 OE2 GLU A 15 -3.235 8.961 1.367 1.00 0.00 O ATOM 0 H GLU A 15 -1.132 6.186 -1.030 1.00 0.00 H new ATOM 0 HA GLU A 15 0.958 8.246 -0.832 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.137 6.819 0.820 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.201 7.510 1.716 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.220 9.737 0.766 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.406 9.093 -0.351 1.00 0.00 H new ATOM 195 N CYS A 16 1.767 5.197 -0.176 1.00 0.00 N ATOM 196 CA CYS A 16 2.926 4.340 0.223 1.00 0.00 C ATOM 197 C CYS A 16 4.132 4.612 -0.688 1.00 0.00 C ATOM 198 O CYS A 16 4.008 5.239 -1.725 1.00 0.00 O ATOM 199 CB CYS A 16 2.435 2.901 0.044 1.00 0.00 C ATOM 200 SG CYS A 16 3.192 1.843 1.299 1.00 0.00 S ATOM 0 H CYS A 16 0.990 4.697 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 16 3.250 4.538 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.349 2.863 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.690 2.540 -0.952 1.00 0.00 H new ATOM 205 N CYS A 17 5.295 4.140 -0.307 1.00 0.00 N ATOM 206 CA CYS A 17 6.515 4.361 -1.150 1.00 0.00 C ATOM 207 C CYS A 17 6.364 3.632 -2.494 1.00 0.00 C ATOM 208 O CYS A 17 5.487 2.799 -2.647 1.00 0.00 O ATOM 209 CB CYS A 17 7.677 3.768 -0.344 1.00 0.00 C ATOM 210 SG CYS A 17 7.901 4.692 1.199 1.00 0.00 S ATOM 0 H CYS A 17 5.453 3.611 0.551 1.00 0.00 H new ATOM 0 HA CYS A 17 6.676 5.416 -1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.479 2.719 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.593 3.802 -0.933 1.00 0.00 H new ATOM 215 N PRO A 18 7.224 3.965 -3.431 1.00 0.00 N ATOM 216 CA PRO A 18 7.173 3.327 -4.775 1.00 0.00 C ATOM 217 C PRO A 18 7.773 1.911 -4.744 1.00 0.00 C ATOM 218 O PRO A 18 8.563 1.535 -5.592 1.00 0.00 O ATOM 219 CB PRO A 18 8.007 4.261 -5.646 1.00 0.00 C ATOM 220 CG PRO A 18 8.945 4.951 -4.702 1.00 0.00 C ATOM 221 CD PRO A 18 8.303 4.957 -3.335 1.00 0.00 C ATOM 0 HA PRO A 18 6.155 3.201 -5.144 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.554 3.705 -6.407 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.376 4.980 -6.168 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.904 4.434 -4.671 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.142 5.970 -5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.020 4.690 -2.559 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.914 5.944 -3.084 1.00 0.00 H new ATOM 229 N ASN A 19 7.378 1.124 -3.782 1.00 0.00 N ATOM 230 CA ASN A 19 7.880 -0.277 -3.676 1.00 0.00 C ATOM 231 C ASN A 19 6.749 -1.203 -3.194 1.00 0.00 C ATOM 232 O ASN A 19 6.984 -2.341 -2.833 1.00 0.00 O ATOM 233 CB ASN A 19 9.009 -0.218 -2.642 1.00 0.00 C ATOM 234 CG ASN A 19 10.343 0.034 -3.350 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.782 -0.770 -4.149 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.012 1.125 -3.090 1.00 0.00 N ATOM 0 H ASN A 19 6.718 1.396 -3.053 1.00 0.00 H new ATOM 0 HA ASN A 19 8.228 -0.669 -4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 19 8.813 0.575 -1.920 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.053 -1.153 -2.084 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.901 1.301 -3.557 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.645 1.801 -2.420 1.00 0.00 H new ATOM 243 N TYR A 20 5.524 -0.719 -3.183 1.00 0.00 N ATOM 244 CA TYR A 20 4.376 -1.560 -2.719 1.00 0.00 C ATOM 245 C TYR A 20 3.113 -1.217 -3.517 1.00 0.00 C ATOM 246 O TYR A 20 3.120 -0.354 -4.375 1.00 0.00 O ATOM 247 CB TYR A 20 4.178 -1.193 -1.242 1.00 0.00 C ATOM 248 CG TYR A 20 5.331 -1.715 -0.416 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.375 -3.064 -0.045 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.353 -0.846 -0.016 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.441 -3.544 0.722 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.419 -1.326 0.754 1.00 0.00 C ATOM 253 CZ TYR A 20 7.464 -2.675 1.124 1.00 0.00 C ATOM 254 OH TYR A 20 8.513 -3.146 1.883 1.00 0.00 O ATOM 0 H TYR A 20 5.274 0.225 -3.477 1.00 0.00 H new ATOM 0 HA TYR A 20 4.569 -2.624 -2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.105 -0.111 -1.135 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.240 -1.613 -0.878 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.585 -3.734 -0.351 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.319 0.195 -0.302 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.476 -4.586 1.005 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.207 -0.655 1.063 1.00 0.00 H new ATOM 0 HH TYR A 20 9.134 -2.412 2.073 1.00 0.00 H new ATOM 264 N ALA A 21 2.028 -1.884 -3.225 1.00 0.00 N ATOM 265 CA ALA A 21 0.746 -1.615 -3.935 1.00 0.00 C ATOM 266 C ALA A 21 -0.377 -1.438 -2.906 1.00 0.00 C ATOM 267 O ALA A 21 -0.780 -2.381 -2.249 1.00 0.00 O ATOM 268 CB ALA A 21 0.499 -2.853 -4.802 1.00 0.00 C ATOM 0 H ALA A 21 1.977 -2.614 -2.514 1.00 0.00 H new ATOM 0 HA ALA A 21 0.780 -0.708 -4.539 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.431 -2.729 -5.357 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.325 -2.978 -5.502 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.426 -3.735 -4.165 1.00 0.00 H new ATOM 274 N CYS A 22 -0.873 -0.234 -2.754 1.00 0.00 N ATOM 275 CA CYS A 22 -1.963 0.014 -1.758 1.00 0.00 C ATOM 276 C CYS A 22 -3.219 -0.783 -2.133 1.00 0.00 C ATOM 277 O CYS A 22 -3.857 -0.518 -3.136 1.00 0.00 O ATOM 278 CB CYS A 22 -2.235 1.519 -1.826 1.00 0.00 C ATOM 279 SG CYS A 22 -3.230 2.021 -0.400 1.00 0.00 S ATOM 0 H CYS A 22 -0.570 0.588 -3.277 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.680 -0.300 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.294 2.069 -1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.758 1.763 -2.751 1.00 0.00 H new ATOM 284 N SER A 23 -3.571 -1.758 -1.332 1.00 0.00 N ATOM 285 CA SER A 23 -4.782 -2.583 -1.630 1.00 0.00 C ATOM 286 C SER A 23 -6.044 -1.893 -1.098 1.00 0.00 C ATOM 287 O SER A 23 -5.997 -1.153 -0.134 1.00 0.00 O ATOM 288 CB SER A 23 -4.547 -3.910 -0.902 1.00 0.00 C ATOM 289 OG SER A 23 -5.460 -4.885 -1.393 1.00 0.00 O ATOM 0 H SER A 23 -3.070 -2.019 -0.482 1.00 0.00 H new ATOM 0 HA SER A 23 -4.929 -2.725 -2.701 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.521 -4.246 -1.056 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.681 -3.778 0.172 1.00 0.00 H new ATOM 0 HG SER A 23 -5.311 -5.736 -0.930 1.00 0.00 H new ATOM 295 N SER A 24 -7.171 -2.137 -1.720 1.00 0.00 N ATOM 296 CA SER A 24 -8.443 -1.502 -1.254 1.00 0.00 C ATOM 297 C SER A 24 -9.147 -2.407 -0.234 1.00 0.00 C ATOM 298 O SER A 24 -9.749 -1.936 0.713 1.00 0.00 O ATOM 299 CB SER A 24 -9.297 -1.342 -2.514 1.00 0.00 C ATOM 300 OG SER A 24 -10.071 -0.154 -2.409 1.00 0.00 O ATOM 0 H SER A 24 -7.265 -2.749 -2.531 1.00 0.00 H new ATOM 0 HA SER A 24 -8.268 -0.546 -0.760 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.659 -1.297 -3.397 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.950 -2.206 -2.637 1.00 0.00 H new ATOM 0 HG SER A 24 -10.618 -0.048 -3.215 1.00 0.00 H new ATOM 306 N LYS A 25 -9.070 -3.705 -0.421 1.00 0.00 N ATOM 307 CA LYS A 25 -9.727 -4.652 0.537 1.00 0.00 C ATOM 308 C LYS A 25 -9.030 -4.592 1.898 1.00 0.00 C ATOM 309 O LYS A 25 -9.669 -4.548 2.932 1.00 0.00 O ATOM 310 CB LYS A 25 -9.558 -6.042 -0.086 1.00 0.00 C ATOM 311 CG LYS A 25 -10.587 -6.235 -1.204 1.00 0.00 C ATOM 312 CD LYS A 25 -10.932 -7.721 -1.328 1.00 0.00 C ATOM 313 CE LYS A 25 -11.800 -7.947 -2.572 1.00 0.00 C ATOM 314 NZ LYS A 25 -13.201 -7.716 -2.118 1.00 0.00 N ATOM 0 H LYS A 25 -8.580 -4.149 -1.197 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.776 -4.406 0.700 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.549 -6.153 -0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.686 -6.811 0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.487 -5.658 -0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.189 -5.863 -2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.019 -8.312 -1.398 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.462 -8.057 -0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.527 -7.260 -3.373 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.674 -8.957 -2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.852 -7.853 -2.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.436 -8.389 -1.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.294 -6.744 -1.759 1.00 0.00 H new ATOM 328 N HIS A 26 -7.723 -4.583 1.896 1.00 0.00 N ATOM 329 CA HIS A 26 -6.958 -4.516 3.178 1.00 0.00 C ATOM 330 C HIS A 26 -6.704 -3.054 3.570 1.00 0.00 C ATOM 331 O HIS A 26 -6.542 -2.740 4.734 1.00 0.00 O ATOM 332 CB HIS A 26 -5.641 -5.238 2.890 1.00 0.00 C ATOM 333 CG HIS A 26 -5.846 -6.726 3.007 1.00 0.00 C ATOM 334 ND1 HIS A 26 -5.176 -7.630 2.200 1.00 0.00 N ATOM 335 CD2 HIS A 26 -6.643 -7.481 3.833 1.00 0.00 C ATOM 336 CE1 HIS A 26 -5.577 -8.865 2.553 1.00 0.00 C ATOM 337 NE2 HIS A 26 -6.471 -8.831 3.544 1.00 0.00 N ATOM 0 H HIS A 26 -7.147 -4.619 1.055 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.498 -4.973 4.007 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.288 -4.987 1.890 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.874 -4.910 3.591 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -7.303 -7.086 4.591 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -5.219 -9.773 2.091 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.929 -9.624 3.993 1.00 0.00 H new ATOM 345 N LYS A 27 -6.682 -2.163 2.601 1.00 0.00 N ATOM 346 CA LYS A 27 -6.460 -0.705 2.881 1.00 0.00 C ATOM 347 C LYS A 27 -5.028 -0.409 3.365 1.00 0.00 C ATOM 348 O LYS A 27 -4.735 0.706 3.757 1.00 0.00 O ATOM 349 CB LYS A 27 -7.483 -0.336 3.963 1.00 0.00 C ATOM 350 CG LYS A 27 -8.010 1.079 3.708 1.00 0.00 C ATOM 351 CD LYS A 27 -7.420 2.044 4.741 1.00 0.00 C ATOM 352 CE LYS A 27 -7.063 3.371 4.060 1.00 0.00 C ATOM 353 NZ LYS A 27 -8.172 4.300 4.415 1.00 0.00 N ATOM 0 H LYS A 27 -6.810 -2.389 1.615 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.585 -0.117 1.972 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.307 -1.049 3.957 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.021 -0.391 4.949 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.743 1.401 2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.098 1.088 3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.137 2.217 5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.531 1.607 5.196 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.104 3.749 4.413 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.980 3.250 2.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.997 5.230 3.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.072 3.918 4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.222 4.402 5.449 1.00 0.00 H new ATOM 367 N TRP A 28 -4.127 -1.367 3.330 1.00 0.00 N ATOM 368 CA TRP A 28 -2.729 -1.074 3.779 1.00 0.00 C ATOM 369 C TRP A 28 -1.720 -1.386 2.665 1.00 0.00 C ATOM 370 O TRP A 28 -2.073 -1.896 1.616 1.00 0.00 O ATOM 371 CB TRP A 28 -2.482 -1.925 5.040 1.00 0.00 C ATOM 372 CG TRP A 28 -2.516 -3.398 4.747 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.759 -4.040 3.825 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.322 -4.425 5.395 1.00 0.00 C ATOM 375 NE1 TRP A 28 -2.058 -5.390 3.862 1.00 0.00 N ATOM 376 CE2 TRP A 28 -3.014 -5.677 4.814 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.284 -4.389 6.420 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.638 -6.852 5.235 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -4.914 -5.569 6.846 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.592 -6.797 6.254 1.00 0.00 C ATOM 0 H TRP A 28 -4.297 -2.322 3.015 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.600 -0.017 4.010 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.514 -1.664 5.468 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.237 -1.688 5.790 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.039 -3.574 3.168 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.624 -6.089 3.258 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.540 -3.447 6.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.385 -7.797 4.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.651 -5.530 7.634 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.081 -7.701 6.585 1.00 0.00 H new ATOM 391 N CYS A 29 -0.468 -1.058 2.882 1.00 0.00 N ATOM 392 CA CYS A 29 0.578 -1.305 1.837 1.00 0.00 C ATOM 393 C CYS A 29 0.812 -2.807 1.630 1.00 0.00 C ATOM 394 O CYS A 29 1.132 -3.530 2.555 1.00 0.00 O ATOM 395 CB CYS A 29 1.846 -0.639 2.376 1.00 0.00 C ATOM 396 SG CYS A 29 1.631 1.158 2.381 1.00 0.00 S ATOM 0 H CYS A 29 -0.124 -0.628 3.741 1.00 0.00 H new ATOM 0 HA CYS A 29 0.278 -0.904 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.054 -0.993 3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.703 -0.911 1.759 1.00 0.00 H new ATOM 401 N LYS A 30 0.661 -3.270 0.414 1.00 0.00 N ATOM 402 CA LYS A 30 0.879 -4.718 0.114 1.00 0.00 C ATOM 403 C LYS A 30 1.963 -4.862 -0.958 1.00 0.00 C ATOM 404 O LYS A 30 1.996 -4.111 -1.912 1.00 0.00 O ATOM 405 CB LYS A 30 -0.463 -5.225 -0.419 1.00 0.00 C ATOM 406 CG LYS A 30 -1.314 -5.749 0.738 1.00 0.00 C ATOM 407 CD LYS A 30 -2.088 -6.989 0.282 1.00 0.00 C ATOM 408 CE LYS A 30 -1.699 -8.189 1.151 1.00 0.00 C ATOM 409 NZ LYS A 30 -0.440 -8.718 0.548 1.00 0.00 N ATOM 0 H LYS A 30 0.394 -2.702 -0.390 1.00 0.00 H new ATOM 0 HA LYS A 30 1.204 -5.279 0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.988 -4.420 -0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.299 -6.017 -1.150 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.678 -5.996 1.588 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.007 -4.977 1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.160 -6.807 0.355 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.871 -7.200 -0.765 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.544 -7.890 2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.484 -8.946 1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.114 -9.542 1.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.619 -9.002 -0.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.292 -7.979 0.568 1.00 0.00 H new ATOM 423 N VAL A 31 2.844 -5.820 -0.820 1.00 0.00 N ATOM 424 CA VAL A 31 3.916 -5.994 -1.853 1.00 0.00 C ATOM 425 C VAL A 31 3.302 -6.470 -3.172 1.00 0.00 C ATOM 426 O VAL A 31 2.217 -7.022 -3.200 1.00 0.00 O ATOM 427 CB VAL A 31 4.879 -7.046 -1.310 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.173 -7.022 -2.128 1.00 0.00 C ATOM 429 CG2 VAL A 31 5.206 -6.767 0.163 1.00 0.00 C ATOM 0 H VAL A 31 2.870 -6.484 -0.046 1.00 0.00 H new ATOM 0 HA VAL A 31 4.432 -5.054 -2.048 1.00 0.00 H new ATOM 0 HB VAL A 31 4.407 -8.026 -1.387 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.862 -7.773 -1.741 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.948 -7.240 -3.172 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.632 -6.036 -2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.894 -7.527 0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.669 -5.784 0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.288 -6.791 0.750 1.00 0.00 H new ATOM 439 N TYR A 32 3.990 -6.259 -4.262 1.00 0.00 N ATOM 440 CA TYR A 32 3.455 -6.695 -5.588 1.00 0.00 C ATOM 441 C TYR A 32 4.293 -7.852 -6.161 1.00 0.00 C ATOM 442 O TYR A 32 3.790 -8.682 -6.895 1.00 0.00 O ATOM 443 CB TYR A 32 3.525 -5.444 -6.483 1.00 0.00 C ATOM 444 CG TYR A 32 4.915 -5.276 -7.062 1.00 0.00 C ATOM 445 CD1 TYR A 32 5.909 -4.617 -6.325 1.00 0.00 C ATOM 446 CD2 TYR A 32 5.208 -5.783 -8.334 1.00 0.00 C ATOM 447 CE1 TYR A 32 7.193 -4.467 -6.861 1.00 0.00 C ATOM 448 CE2 TYR A 32 6.492 -5.631 -8.869 1.00 0.00 C ATOM 449 CZ TYR A 32 7.485 -4.975 -8.133 1.00 0.00 C ATOM 450 OH TYR A 32 8.752 -4.828 -8.660 1.00 0.00 O ATOM 0 H TYR A 32 4.902 -5.803 -4.293 1.00 0.00 H new ATOM 0 HA TYR A 32 2.436 -7.074 -5.516 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.797 -5.527 -7.290 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.258 -4.561 -5.903 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.684 -4.225 -5.344 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.443 -6.291 -8.902 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.959 -3.959 -6.294 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.717 -6.020 -9.851 1.00 0.00 H new ATOM 0 HH TYR A 32 8.786 -5.238 -9.550 1.00 0.00 H new ATOM 460 N LEU A 33 5.561 -7.915 -5.828 1.00 0.00 N ATOM 461 CA LEU A 33 6.423 -9.018 -6.351 1.00 0.00 C ATOM 462 C LEU A 33 6.600 -10.105 -5.283 1.00 0.00 C ATOM 463 O LEU A 33 6.898 -9.758 -4.150 1.00 0.00 O ATOM 464 CB LEU A 33 7.765 -8.355 -6.677 1.00 0.00 C ATOM 465 CG LEU A 33 8.614 -9.296 -7.538 1.00 0.00 C ATOM 466 CD1 LEU A 33 8.121 -9.255 -8.987 1.00 0.00 C ATOM 467 CD2 LEU A 33 10.077 -8.846 -7.488 1.00 0.00 C ATOM 468 OXT LEU A 33 6.433 -11.266 -5.619 1.00 0.00 O ATOM 0 H LEU A 33 6.034 -7.249 -5.217 1.00 0.00 H new ATOM 0 HA LEU A 33 5.988 -9.503 -7.225 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.598 -7.416 -7.205 1.00 0.00 H new ATOM 0 HB3 LEU A 33 8.295 -8.113 -5.756 1.00 0.00 H new ATOM 0 HG LEU A 33 8.528 -10.313 -7.155 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.727 -9.925 -9.597 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.079 -9.572 -9.026 1.00 0.00 H new ATOM 0 HD13 LEU A 33 8.206 -8.239 -9.372 1.00 0.00 H new ATOM 0 HD21 LEU A 33 10.684 -9.513 -8.100 1.00 0.00 H new ATOM 0 HD22 LEU A 33 10.158 -7.829 -7.871 1.00 0.00 H new ATOM 0 HD23 LEU A 33 10.432 -8.875 -6.458 1.00 0.00 H new TER 480 LEU A 33