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 Set 1.1: A 8 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 10 THR OG1 : rot 180:sc= 0.0114 USER MOD Set 1.3: A 27 LYS NZ :NH3+ -161:sc= 0.0108 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -160:sc= 0.00454 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= -0.218 (180deg=-0.218) 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=0.0039) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 160:sc= -0.11 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= -1.07 K(o=-1.1,f=-1.9) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.849 7.912 3.221 1.00 0.00 N ATOM 11 CA CYS A 2 6.540 7.333 2.783 1.00 0.00 C ATOM 12 C CYS A 2 6.249 6.029 3.540 1.00 0.00 C ATOM 13 O CYS A 2 7.105 5.491 4.219 1.00 0.00 O ATOM 14 CB CYS A 2 6.690 7.064 1.279 1.00 0.00 C ATOM 15 SG CYS A 2 8.313 6.337 0.930 1.00 0.00 S ATOM 0 HA CYS A 2 5.710 8.009 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.902 6.390 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.573 7.994 0.723 1.00 0.00 H new ATOM 20 N LYS A 3 5.044 5.524 3.428 1.00 0.00 N ATOM 21 CA LYS A 3 4.682 4.257 4.141 1.00 0.00 C ATOM 22 C LYS A 3 5.435 3.064 3.533 1.00 0.00 C ATOM 23 O LYS A 3 5.729 3.040 2.354 1.00 0.00 O ATOM 24 CB LYS A 3 3.174 4.097 3.935 1.00 0.00 C ATOM 25 CG LYS A 3 2.422 5.022 4.894 1.00 0.00 C ATOM 26 CD LYS A 3 0.914 4.842 4.703 1.00 0.00 C ATOM 27 CE LYS A 3 0.217 4.855 6.067 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.515 6.153 6.121 1.00 0.00 N ATOM 0 H LYS A 3 4.294 5.935 2.873 1.00 0.00 H new ATOM 0 HA LYS A 3 4.948 4.294 5.197 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.911 4.334 2.904 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.881 3.061 4.109 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.698 4.797 5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.701 6.059 4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.519 5.640 4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.712 3.902 4.189 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.468 4.013 6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.940 4.777 6.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.727 6.391 7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.074 6.901 5.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.403 6.073 5.586 1.00 0.00 H new ATOM 42 N GLY A 4 5.747 2.075 4.335 1.00 0.00 N ATOM 43 CA GLY A 4 6.482 0.882 3.815 1.00 0.00 C ATOM 44 C GLY A 4 5.492 -0.244 3.501 1.00 0.00 C ATOM 45 O GLY A 4 4.774 -0.191 2.522 1.00 0.00 O ATOM 0 H GLY A 4 5.523 2.044 5.330 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.038 1.150 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.210 0.543 4.552 1.00 0.00 H new ATOM 49 N PHE A 5 5.451 -1.262 4.327 1.00 0.00 N ATOM 50 CA PHE A 5 4.508 -2.400 4.086 1.00 0.00 C ATOM 51 C PHE A 5 3.539 -2.540 5.267 1.00 0.00 C ATOM 52 O PHE A 5 3.902 -2.325 6.408 1.00 0.00 O ATOM 53 CB PHE A 5 5.400 -3.641 3.964 1.00 0.00 C ATOM 54 CG PHE A 5 4.542 -4.882 3.840 1.00 0.00 C ATOM 55 CD1 PHE A 5 3.791 -5.106 2.678 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.500 -5.810 4.889 1.00 0.00 C ATOM 57 CE1 PHE A 5 2.998 -6.257 2.568 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.707 -6.959 4.777 1.00 0.00 C ATOM 59 CZ PHE A 5 2.958 -7.182 3.617 1.00 0.00 C ATOM 0 H PHE A 5 6.032 -1.354 5.160 1.00 0.00 H new ATOM 0 HA PHE A 5 3.900 -2.252 3.193 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.049 -3.549 3.093 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.047 -3.722 4.837 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.823 -4.392 1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.079 -5.639 5.784 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.418 -6.430 1.673 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.674 -7.673 5.587 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.348 -8.069 3.531 1.00 0.00 H new ATOM 69 N GLY A 6 2.306 -2.896 4.996 1.00 0.00 N ATOM 70 CA GLY A 6 1.303 -3.048 6.095 1.00 0.00 C ATOM 71 C GLY A 6 0.843 -1.668 6.587 1.00 0.00 C ATOM 72 O GLY A 6 0.201 -1.556 7.615 1.00 0.00 O ATOM 0 H GLY A 6 1.951 -3.088 4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.446 -3.619 5.739 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.740 -3.610 6.921 1.00 0.00 H new ATOM 76 N ASP A 7 1.160 -0.618 5.865 1.00 0.00 N ATOM 77 CA ASP A 7 0.740 0.750 6.292 1.00 0.00 C ATOM 78 C ASP A 7 -0.624 1.087 5.683 1.00 0.00 C ATOM 79 O ASP A 7 -0.817 0.980 4.488 1.00 0.00 O ATOM 80 CB ASP A 7 1.819 1.684 5.741 1.00 0.00 C ATOM 81 CG ASP A 7 3.040 1.665 6.663 1.00 0.00 C ATOM 82 OD1 ASP A 7 3.905 0.830 6.453 1.00 0.00 O ATOM 83 OD2 ASP A 7 3.091 2.489 7.562 1.00 0.00 O ATOM 0 H ASP A 7 1.693 -0.653 4.996 1.00 0.00 H new ATOM 0 HA ASP A 7 0.641 0.839 7.374 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.105 1.372 4.737 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.428 2.698 5.660 1.00 0.00 H new ATOM 88 N SER A 8 -1.570 1.494 6.494 1.00 0.00 N ATOM 89 CA SER A 8 -2.925 1.838 5.960 1.00 0.00 C ATOM 90 C SER A 8 -2.822 2.987 4.946 1.00 0.00 C ATOM 91 O SER A 8 -2.728 4.144 5.311 1.00 0.00 O ATOM 92 CB SER A 8 -3.742 2.264 7.183 1.00 0.00 C ATOM 93 OG SER A 8 -5.106 2.406 6.809 1.00 0.00 O ATOM 0 H SER A 8 -1.462 1.603 7.502 1.00 0.00 H new ATOM 0 HA SER A 8 -3.387 1.000 5.439 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.645 1.522 7.976 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.361 3.205 7.579 1.00 0.00 H new ATOM 0 HG SER A 8 -5.633 2.677 7.590 1.00 0.00 H new ATOM 99 N CYS A 9 -2.837 2.668 3.674 1.00 0.00 N ATOM 100 CA CYS A 9 -2.737 3.730 2.625 1.00 0.00 C ATOM 101 C CYS A 9 -3.937 3.651 1.674 1.00 0.00 C ATOM 102 O CYS A 9 -4.430 2.581 1.368 1.00 0.00 O ATOM 103 CB CYS A 9 -1.431 3.440 1.876 1.00 0.00 C ATOM 104 SG CYS A 9 -1.579 1.891 0.946 1.00 0.00 S ATOM 0 H CYS A 9 -2.914 1.716 3.317 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.739 4.732 3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.202 4.261 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.604 3.371 2.583 1.00 0.00 H new ATOM 109 N THR A 10 -4.410 4.779 1.206 1.00 0.00 N ATOM 110 CA THR A 10 -5.580 4.776 0.275 1.00 0.00 C ATOM 111 C THR A 10 -5.108 4.499 -1.159 1.00 0.00 C ATOM 112 O THR A 10 -4.173 5.121 -1.629 1.00 0.00 O ATOM 113 CB THR A 10 -6.186 6.182 0.375 1.00 0.00 C ATOM 114 OG1 THR A 10 -6.344 6.539 1.743 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.552 6.201 -0.314 1.00 0.00 C ATOM 0 H THR A 10 -4.037 5.702 1.428 1.00 0.00 H new ATOM 0 HA THR A 10 -6.306 4.005 0.532 1.00 0.00 H new ATOM 0 HB THR A 10 -5.521 6.895 -0.112 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.730 7.438 1.804 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.982 7.200 -0.242 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.434 5.931 -1.363 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.215 5.485 0.172 1.00 0.00 H new ATOM 123 N PRO A 11 -5.775 3.575 -1.814 1.00 0.00 N ATOM 124 CA PRO A 11 -5.412 3.229 -3.210 1.00 0.00 C ATOM 125 C PRO A 11 -5.798 4.370 -4.152 1.00 0.00 C ATOM 126 O PRO A 11 -6.916 4.852 -4.135 1.00 0.00 O ATOM 127 CB PRO A 11 -6.225 1.971 -3.497 1.00 0.00 C ATOM 128 CG PRO A 11 -7.385 2.039 -2.555 1.00 0.00 C ATOM 129 CD PRO A 11 -6.911 2.777 -1.329 1.00 0.00 C ATOM 0 HA PRO A 11 -4.343 3.069 -3.352 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.559 1.945 -4.534 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.633 1.071 -3.330 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.227 2.556 -3.016 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.730 1.038 -2.294 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.696 3.410 -0.915 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.608 2.088 -0.540 1.00 0.00 H new ATOM 137 N GLY A 12 -4.870 4.815 -4.955 1.00 0.00 N ATOM 138 CA GLY A 12 -5.154 5.943 -5.887 1.00 0.00 C ATOM 139 C GLY A 12 -4.444 7.199 -5.374 1.00 0.00 C ATOM 140 O GLY A 12 -4.081 8.071 -6.142 1.00 0.00 O ATOM 0 H GLY A 12 -3.922 4.443 -5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.809 5.698 -6.892 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.228 6.117 -5.952 1.00 0.00 H new ATOM 144 N LYS A 13 -4.233 7.294 -4.079 1.00 0.00 N ATOM 145 CA LYS A 13 -3.535 8.489 -3.515 1.00 0.00 C ATOM 146 C LYS A 13 -2.011 8.329 -3.623 1.00 0.00 C ATOM 147 O LYS A 13 -1.281 9.301 -3.598 1.00 0.00 O ATOM 148 CB LYS A 13 -3.969 8.554 -2.046 1.00 0.00 C ATOM 149 CG LYS A 13 -4.817 9.810 -1.815 1.00 0.00 C ATOM 150 CD LYS A 13 -6.223 9.597 -2.387 1.00 0.00 C ATOM 151 CE LYS A 13 -7.245 9.583 -1.247 1.00 0.00 C ATOM 152 NZ LYS A 13 -8.514 9.103 -1.864 1.00 0.00 N ATOM 0 H LYS A 13 -4.515 6.594 -3.392 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.791 9.400 -4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.541 7.664 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.093 8.570 -1.398 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.877 10.029 -0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.347 10.670 -2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.463 10.391 -3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.264 8.657 -2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.926 8.923 -0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.368 10.577 -0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.260 9.068 -1.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.799 9.754 -2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.370 8.152 -2.259 1.00 0.00 H new ATOM 166 N ASN A 14 -1.529 7.107 -3.742 1.00 0.00 N ATOM 167 CA ASN A 14 -0.054 6.861 -3.855 1.00 0.00 C ATOM 168 C ASN A 14 0.697 7.500 -2.675 1.00 0.00 C ATOM 169 O ASN A 14 1.674 8.205 -2.855 1.00 0.00 O ATOM 170 CB ASN A 14 0.366 7.496 -5.187 1.00 0.00 C ATOM 171 CG ASN A 14 0.389 6.421 -6.278 1.00 0.00 C ATOM 172 OD1 ASN A 14 -0.558 6.280 -7.025 1.00 0.00 O ATOM 173 ND2 ASN A 14 1.439 5.654 -6.403 1.00 0.00 N ATOM 0 H ASN A 14 -2.103 6.264 -3.765 1.00 0.00 H new ATOM 0 HA ASN A 14 0.183 5.797 -3.828 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.329 8.291 -5.459 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.351 7.953 -5.090 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.463 4.937 -7.128 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.235 5.772 -5.776 1.00 0.00 H new ATOM 180 N GLU A 15 0.251 7.245 -1.470 1.00 0.00 N ATOM 181 CA GLU A 15 0.936 7.820 -0.270 1.00 0.00 C ATOM 182 C GLU A 15 2.107 6.922 0.155 1.00 0.00 C ATOM 183 O GLU A 15 3.066 7.383 0.745 1.00 0.00 O ATOM 184 CB GLU A 15 -0.133 7.859 0.825 1.00 0.00 C ATOM 185 CG GLU A 15 -0.772 9.249 0.870 1.00 0.00 C ATOM 186 CD GLU A 15 0.096 10.186 1.713 1.00 0.00 C ATOM 187 OE1 GLU A 15 0.982 10.808 1.150 1.00 0.00 O ATOM 188 OE2 GLU A 15 -0.139 10.266 2.908 1.00 0.00 O ATOM 0 H GLU A 15 -0.560 6.662 -1.265 1.00 0.00 H new ATOM 0 HA GLU A 15 1.348 8.809 -0.469 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.895 7.104 0.631 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.313 7.621 1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.877 9.645 -0.140 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.774 9.186 1.294 1.00 0.00 H new ATOM 195 N CYS A 16 2.033 5.648 -0.144 1.00 0.00 N ATOM 196 CA CYS A 16 3.138 4.711 0.234 1.00 0.00 C ATOM 197 C CYS A 16 4.379 4.963 -0.634 1.00 0.00 C ATOM 198 O CYS A 16 4.356 5.768 -1.548 1.00 0.00 O ATOM 199 CB CYS A 16 2.573 3.313 -0.032 1.00 0.00 C ATOM 200 SG CYS A 16 3.034 2.203 1.317 1.00 0.00 S ATOM 0 H CYS A 16 1.252 5.215 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 16 3.450 4.840 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.488 3.360 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.955 2.930 -0.978 1.00 0.00 H new ATOM 205 N CYS A 17 5.461 4.275 -0.357 1.00 0.00 N ATOM 206 CA CYS A 17 6.706 4.467 -1.168 1.00 0.00 C ATOM 207 C CYS A 17 6.501 3.908 -2.584 1.00 0.00 C ATOM 208 O CYS A 17 5.597 3.122 -2.811 1.00 0.00 O ATOM 209 CB CYS A 17 7.796 3.676 -0.435 1.00 0.00 C ATOM 210 SG CYS A 17 8.046 4.356 1.225 1.00 0.00 S ATOM 0 H CYS A 17 5.536 3.590 0.395 1.00 0.00 H new ATOM 0 HA CYS A 17 6.971 5.519 -1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.512 2.626 -0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.728 3.718 -0.998 1.00 0.00 H new ATOM 215 N PRO A 18 7.347 4.329 -3.499 1.00 0.00 N ATOM 216 CA PRO A 18 7.247 3.857 -4.905 1.00 0.00 C ATOM 217 C PRO A 18 7.815 2.437 -5.059 1.00 0.00 C ATOM 218 O PRO A 18 8.571 2.147 -5.968 1.00 0.00 O ATOM 219 CB PRO A 18 8.074 4.875 -5.684 1.00 0.00 C ATOM 220 CG PRO A 18 9.051 5.434 -4.693 1.00 0.00 C ATOM 221 CD PRO A 18 8.455 5.277 -3.315 1.00 0.00 C ATOM 0 HA PRO A 18 6.218 3.793 -5.257 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.589 4.405 -6.522 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.442 5.660 -6.099 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.004 4.909 -4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.251 6.484 -4.905 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.190 4.896 -2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.100 6.231 -2.925 1.00 0.00 H new ATOM 229 N ASN A 19 7.425 1.554 -4.185 1.00 0.00 N ATOM 230 CA ASN A 19 7.889 0.139 -4.253 1.00 0.00 C ATOM 231 C ASN A 19 6.812 -0.777 -3.653 1.00 0.00 C ATOM 232 O ASN A 19 7.083 -1.902 -3.271 1.00 0.00 O ATOM 233 CB ASN A 19 9.172 0.095 -3.417 1.00 0.00 C ATOM 234 CG ASN A 19 10.289 -0.565 -4.229 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.832 0.034 -5.136 1.00 0.00 O ATOM 236 ND2 ASN A 19 10.657 -1.784 -3.940 1.00 0.00 N ATOM 0 H ASN A 19 6.792 1.756 -3.411 1.00 0.00 H new ATOM 0 HA ASN A 19 8.071 -0.198 -5.274 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.465 1.104 -3.129 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.000 -0.462 -2.496 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.400 -2.233 -4.476 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.202 -2.287 -3.179 1.00 0.00 H new ATOM 243 N TYR A 20 5.587 -0.298 -3.561 1.00 0.00 N ATOM 244 CA TYR A 20 4.487 -1.127 -2.979 1.00 0.00 C ATOM 245 C TYR A 20 3.180 -0.902 -3.751 1.00 0.00 C ATOM 246 O TYR A 20 3.114 -0.101 -4.665 1.00 0.00 O ATOM 247 CB TYR A 20 4.323 -0.629 -1.537 1.00 0.00 C ATOM 248 CG TYR A 20 5.545 -0.973 -0.716 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.655 -2.230 -0.109 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.565 -0.028 -0.557 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.787 -2.540 0.655 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.696 -0.337 0.205 1.00 0.00 C ATOM 253 CZ TYR A 20 7.806 -1.593 0.813 1.00 0.00 C ATOM 254 OH TYR A 20 8.922 -1.898 1.565 1.00 0.00 O ATOM 0 H TYR A 20 5.307 0.634 -3.866 1.00 0.00 H new ATOM 0 HA TYR A 20 4.718 -2.191 -3.028 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.168 0.450 -1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.438 -1.080 -1.089 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.868 -2.960 -0.230 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.478 0.942 -1.024 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.874 -3.510 1.122 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.484 0.392 0.324 1.00 0.00 H new ATOM 0 HH TYR A 20 9.532 -1.131 1.572 1.00 0.00 H new ATOM 264 N ALA A 21 2.140 -1.599 -3.373 1.00 0.00 N ATOM 265 CA ALA A 21 0.821 -1.438 -4.056 1.00 0.00 C ATOM 266 C ALA A 21 -0.296 -1.357 -3.007 1.00 0.00 C ATOM 267 O ALA A 21 -0.591 -2.326 -2.330 1.00 0.00 O ATOM 268 CB ALA A 21 0.665 -2.692 -4.921 1.00 0.00 C ATOM 0 H ALA A 21 2.148 -2.279 -2.613 1.00 0.00 H new ATOM 0 HA ALA A 21 0.766 -0.529 -4.655 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.283 -2.649 -5.457 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.485 -2.744 -5.638 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.682 -3.577 -4.285 1.00 0.00 H new ATOM 274 N CYS A 22 -0.911 -0.208 -2.860 1.00 0.00 N ATOM 275 CA CYS A 22 -2.005 -0.058 -1.847 1.00 0.00 C ATOM 276 C CYS A 22 -3.183 -0.978 -2.191 1.00 0.00 C ATOM 277 O CYS A 22 -3.717 -0.940 -3.285 1.00 0.00 O ATOM 278 CB CYS A 22 -2.431 1.411 -1.921 1.00 0.00 C ATOM 279 SG CYS A 22 -1.268 2.429 -0.977 1.00 0.00 S ATOM 0 H CYS A 22 -0.703 0.633 -3.398 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.671 -0.332 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.458 1.740 -2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.439 1.528 -1.523 1.00 0.00 H new ATOM 284 N SER A 23 -3.585 -1.809 -1.260 1.00 0.00 N ATOM 285 CA SER A 23 -4.724 -2.743 -1.516 1.00 0.00 C ATOM 286 C SER A 23 -6.064 -2.020 -1.334 1.00 0.00 C ATOM 287 O SER A 23 -6.143 -0.994 -0.684 1.00 0.00 O ATOM 288 CB SER A 23 -4.567 -3.851 -0.473 1.00 0.00 C ATOM 289 OG SER A 23 -5.320 -4.988 -0.875 1.00 0.00 O ATOM 0 H SER A 23 -3.171 -1.880 -0.331 1.00 0.00 H new ATOM 0 HA SER A 23 -4.714 -3.133 -2.534 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.516 -4.117 -0.365 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.909 -3.500 0.501 1.00 0.00 H new ATOM 0 HG SER A 23 -4.985 -5.783 -0.411 1.00 0.00 H new ATOM 295 N SER A 24 -7.117 -2.552 -1.904 1.00 0.00 N ATOM 296 CA SER A 24 -8.458 -1.904 -1.769 1.00 0.00 C ATOM 297 C SER A 24 -9.221 -2.510 -0.588 1.00 0.00 C ATOM 298 O SER A 24 -9.650 -1.807 0.308 1.00 0.00 O ATOM 299 CB SER A 24 -9.178 -2.194 -3.086 1.00 0.00 C ATOM 300 OG SER A 24 -8.605 -1.402 -4.119 1.00 0.00 O ATOM 0 H SER A 24 -7.105 -3.408 -2.458 1.00 0.00 H new ATOM 0 HA SER A 24 -8.382 -0.833 -1.579 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.094 -3.252 -3.334 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.241 -1.972 -2.989 1.00 0.00 H new ATOM 0 HG SER A 24 -9.063 -1.587 -4.965 1.00 0.00 H new ATOM 306 N LYS A 25 -9.386 -3.809 -0.580 1.00 0.00 N ATOM 307 CA LYS A 25 -10.118 -4.472 0.546 1.00 0.00 C ATOM 308 C LYS A 25 -9.285 -4.402 1.828 1.00 0.00 C ATOM 309 O LYS A 25 -9.786 -4.079 2.889 1.00 0.00 O ATOM 310 CB LYS A 25 -10.311 -5.928 0.107 1.00 0.00 C ATOM 311 CG LYS A 25 -11.738 -6.371 0.429 1.00 0.00 C ATOM 312 CD LYS A 25 -11.807 -7.899 0.442 1.00 0.00 C ATOM 313 CE LYS A 25 -13.166 -8.349 0.991 1.00 0.00 C ATOM 314 NZ LYS A 25 -12.900 -9.647 1.676 1.00 0.00 N ATOM 0 H LYS A 25 -9.046 -4.441 -1.305 1.00 0.00 H new ATOM 0 HA LYS A 25 -11.071 -3.987 0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.121 -6.025 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.595 -6.571 0.618 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -12.044 -5.974 1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -12.430 -5.971 -0.312 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.664 -8.288 -0.566 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.003 -8.304 1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.574 -7.614 1.685 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.895 -8.469 0.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.786 -10.016 2.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.520 -10.330 0.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.209 -9.501 2.439 1.00 0.00 H new ATOM 328 N HIS A 26 -8.013 -4.691 1.732 1.00 0.00 N ATOM 329 CA HIS A 26 -7.128 -4.632 2.936 1.00 0.00 C ATOM 330 C HIS A 26 -6.877 -3.172 3.335 1.00 0.00 C ATOM 331 O HIS A 26 -6.740 -2.856 4.502 1.00 0.00 O ATOM 332 CB HIS A 26 -5.826 -5.305 2.504 1.00 0.00 C ATOM 333 CG HIS A 26 -6.033 -6.794 2.407 1.00 0.00 C ATOM 334 ND1 HIS A 26 -5.230 -7.599 1.616 1.00 0.00 N ATOM 335 CD2 HIS A 26 -6.944 -7.637 2.996 1.00 0.00 C ATOM 336 CE1 HIS A 26 -5.668 -8.864 1.749 1.00 0.00 C ATOM 337 NE2 HIS A 26 -6.712 -8.943 2.578 1.00 0.00 N ATOM 0 H HIS A 26 -7.546 -4.967 0.868 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.571 -5.125 3.801 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.503 -4.909 1.541 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.035 -5.084 3.221 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -7.722 -7.332 3.680 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -5.229 -9.713 1.246 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.228 -9.781 2.847 1.00 0.00 H new ATOM 345 N LYS A 27 -6.835 -2.285 2.365 1.00 0.00 N ATOM 346 CA LYS A 27 -6.616 -0.825 2.642 1.00 0.00 C ATOM 347 C LYS A 27 -5.197 -0.533 3.166 1.00 0.00 C ATOM 348 O LYS A 27 -4.931 0.558 3.635 1.00 0.00 O ATOM 349 CB LYS A 27 -7.674 -0.443 3.687 1.00 0.00 C ATOM 350 CG LYS A 27 -8.381 0.845 3.256 1.00 0.00 C ATOM 351 CD LYS A 27 -7.802 2.034 4.026 1.00 0.00 C ATOM 352 CE LYS A 27 -7.276 3.080 3.039 1.00 0.00 C ATOM 353 NZ LYS A 27 -6.348 3.931 3.836 1.00 0.00 N ATOM 0 H LYS A 27 -6.945 -2.515 1.377 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.710 -0.241 1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.400 -1.249 3.796 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.204 -0.303 4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.257 0.998 2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.452 0.764 3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.568 2.475 4.664 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.997 1.699 4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.759 2.609 2.203 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.090 3.670 2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.200 4.836 3.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.760 4.109 4.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.436 3.443 3.945 1.00 0.00 H new ATOM 367 N TRP A 28 -4.276 -1.469 3.074 1.00 0.00 N ATOM 368 CA TRP A 28 -2.886 -1.186 3.553 1.00 0.00 C ATOM 369 C TRP A 28 -1.865 -1.424 2.429 1.00 0.00 C ATOM 370 O TRP A 28 -2.186 -1.970 1.389 1.00 0.00 O ATOM 371 CB TRP A 28 -2.639 -2.105 4.768 1.00 0.00 C ATOM 372 CG TRP A 28 -2.655 -3.558 4.391 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.849 -4.147 3.473 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.488 -4.621 4.939 1.00 0.00 C ATOM 375 NE1 TRP A 28 -2.144 -5.496 3.419 1.00 0.00 N ATOM 376 CE2 TRP A 28 -3.147 -5.837 4.302 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.501 -4.645 5.913 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.787 -7.035 4.622 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -5.148 -5.849 6.238 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.790 -7.041 5.593 1.00 0.00 C ATOM 0 H TRP A 28 -4.426 -2.403 2.693 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.770 -0.143 3.846 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.678 -1.859 5.219 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.402 -1.919 5.524 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.099 -3.644 2.881 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.677 -6.159 2.801 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.784 -3.732 6.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.508 -7.951 4.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.925 -5.856 6.988 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.290 -7.964 5.847 1.00 0.00 H new ATOM 391 N CYS A 29 -0.644 -0.991 2.629 1.00 0.00 N ATOM 392 CA CYS A 29 0.405 -1.154 1.574 1.00 0.00 C ATOM 393 C CYS A 29 0.792 -2.626 1.390 1.00 0.00 C ATOM 394 O CYS A 29 1.056 -3.338 2.341 1.00 0.00 O ATOM 395 CB CYS A 29 1.602 -0.343 2.077 1.00 0.00 C ATOM 396 SG CYS A 29 2.468 0.380 0.665 1.00 0.00 S ATOM 0 H CYS A 29 -0.327 -0.529 3.482 1.00 0.00 H new ATOM 0 HA CYS A 29 0.050 -0.812 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.265 0.443 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.278 -0.983 2.644 1.00 0.00 H new ATOM 401 N LYS A 30 0.833 -3.076 0.160 1.00 0.00 N ATOM 402 CA LYS A 30 1.208 -4.494 -0.125 1.00 0.00 C ATOM 403 C LYS A 30 2.328 -4.539 -1.166 1.00 0.00 C ATOM 404 O LYS A 30 2.233 -3.931 -2.214 1.00 0.00 O ATOM 405 CB LYS A 30 -0.064 -5.138 -0.681 1.00 0.00 C ATOM 406 CG LYS A 30 -0.912 -5.670 0.474 1.00 0.00 C ATOM 407 CD LYS A 30 -1.752 -6.857 -0.005 1.00 0.00 C ATOM 408 CE LYS A 30 -0.893 -8.127 -0.017 1.00 0.00 C ATOM 409 NZ LYS A 30 -1.634 -9.092 -0.879 1.00 0.00 N ATOM 0 H LYS A 30 0.621 -2.516 -0.665 1.00 0.00 H new ATOM 0 HA LYS A 30 1.572 -5.013 0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.632 -4.408 -1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.194 -5.950 -1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.269 -5.977 1.299 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.562 -4.882 0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.612 -6.994 0.651 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.141 -6.660 -1.004 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.101 -7.926 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.759 -8.521 0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.105 -9.986 -0.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.574 -9.270 -0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.740 -8.694 -1.834 1.00 0.00 H new ATOM 423 N VAL A 31 3.391 -5.252 -0.886 1.00 0.00 N ATOM 424 CA VAL A 31 4.527 -5.333 -1.860 1.00 0.00 C ATOM 425 C VAL A 31 4.047 -5.885 -3.209 1.00 0.00 C ATOM 426 O VAL A 31 3.105 -6.653 -3.279 1.00 0.00 O ATOM 427 CB VAL A 31 5.555 -6.285 -1.225 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.114 -5.664 0.057 1.00 0.00 C ATOM 429 CG2 VAL A 31 4.897 -7.632 -0.894 1.00 0.00 C ATOM 0 H VAL A 31 3.523 -5.782 -0.025 1.00 0.00 H new ATOM 0 HA VAL A 31 4.955 -4.350 -2.055 1.00 0.00 H new ATOM 0 HB VAL A 31 6.366 -6.448 -1.935 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.842 -6.342 0.503 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.598 -4.716 -0.179 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.301 -5.490 0.762 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.635 -8.297 -0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.077 -7.474 -0.193 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.511 -8.083 -1.808 1.00 0.00 H new