USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 7 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0392) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -43:sc= 0.175 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -110:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc=-0.00439 X(o=-0.0044,f=-0.073) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 7.300 6.945 2.689 1.00 0.00 N ATOM 19 CA CYS A 2 6.344 5.867 2.289 1.00 0.00 C ATOM 20 C CYS A 2 5.315 5.625 3.399 1.00 0.00 C ATOM 21 O CYS A 2 5.346 6.260 4.438 1.00 0.00 O ATOM 22 CB CYS A 2 7.212 4.623 2.075 1.00 0.00 C ATOM 23 SG CYS A 2 7.921 4.089 3.655 1.00 0.00 S ATOM 0 HA CYS A 2 5.782 6.129 1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.613 3.820 1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.009 4.842 1.364 1.00 0.00 H new ATOM 28 N LEU A 3 4.403 4.710 3.186 1.00 0.00 N ATOM 29 CA LEU A 3 3.369 4.422 4.225 1.00 0.00 C ATOM 30 C LEU A 3 3.615 3.047 4.850 1.00 0.00 C ATOM 31 O LEU A 3 3.987 2.105 4.174 1.00 0.00 O ATOM 32 CB LEU A 3 2.032 4.446 3.481 1.00 0.00 C ATOM 33 CG LEU A 3 1.749 5.863 2.974 1.00 0.00 C ATOM 34 CD1 LEU A 3 0.537 5.840 2.040 1.00 0.00 C ATOM 35 CD2 LEU A 3 1.459 6.785 4.162 1.00 0.00 C ATOM 0 H LEU A 3 4.330 4.150 2.337 1.00 0.00 H new ATOM 0 HA LEU A 3 3.391 5.148 5.038 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.058 3.748 2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.230 4.119 4.143 1.00 0.00 H new ATOM 0 HG LEU A 3 2.619 6.233 2.432 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.336 6.849 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.743 5.186 1.193 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.333 5.468 2.582 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.258 7.793 3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.590 6.415 4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.322 6.804 4.827 1.00 0.00 H new ATOM 47 N GLY A 4 3.409 2.929 6.138 1.00 0.00 N ATOM 48 CA GLY A 4 3.626 1.620 6.822 1.00 0.00 C ATOM 49 C GLY A 4 2.496 0.651 6.460 1.00 0.00 C ATOM 50 O GLY A 4 1.598 0.981 5.707 1.00 0.00 O ATOM 0 H GLY A 4 3.099 3.687 6.746 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.587 1.199 6.526 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.661 1.765 7.902 1.00 0.00 H new ATOM 54 N PHE A 5 2.536 -0.543 6.994 1.00 0.00 N ATOM 55 CA PHE A 5 1.468 -1.541 6.687 1.00 0.00 C ATOM 56 C PHE A 5 0.160 -1.155 7.392 1.00 0.00 C ATOM 57 O PHE A 5 0.143 -0.861 8.573 1.00 0.00 O ATOM 58 CB PHE A 5 2.005 -2.875 7.218 1.00 0.00 C ATOM 59 CG PHE A 5 0.901 -3.906 7.230 1.00 0.00 C ATOM 60 CD1 PHE A 5 0.385 -4.398 6.024 1.00 0.00 C ATOM 61 CD2 PHE A 5 0.389 -4.365 8.448 1.00 0.00 C ATOM 62 CE1 PHE A 5 -0.641 -5.349 6.039 1.00 0.00 C ATOM 63 CE2 PHE A 5 -0.637 -5.315 8.463 1.00 0.00 C ATOM 64 CZ PHE A 5 -1.153 -5.807 7.258 1.00 0.00 C ATOM 0 H PHE A 5 3.263 -0.870 7.630 1.00 0.00 H new ATOM 0 HA PHE A 5 1.243 -1.593 5.622 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.829 -3.220 6.594 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.402 -2.742 8.225 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.779 -4.043 5.083 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.786 -3.985 9.378 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.038 -5.730 5.110 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.031 -5.669 9.404 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.946 -6.540 7.269 1.00 0.00 H new ATOM 74 N GLY A 6 -0.932 -1.161 6.670 1.00 0.00 N ATOM 75 CA GLY A 6 -2.247 -0.802 7.277 1.00 0.00 C ATOM 76 C GLY A 6 -2.408 0.722 7.325 1.00 0.00 C ATOM 77 O GLY A 6 -2.952 1.263 8.269 1.00 0.00 O ATOM 0 H GLY A 6 -0.968 -1.401 5.679 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.057 -1.243 6.696 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.316 -1.214 8.284 1.00 0.00 H new ATOM 81 N LYS A 7 -1.946 1.417 6.313 1.00 0.00 N ATOM 82 CA LYS A 7 -2.079 2.907 6.294 1.00 0.00 C ATOM 83 C LYS A 7 -2.889 3.343 5.071 1.00 0.00 C ATOM 84 O LYS A 7 -2.807 2.735 4.020 1.00 0.00 O ATOM 85 CB LYS A 7 -0.646 3.440 6.207 1.00 0.00 C ATOM 86 CG LYS A 7 -0.149 3.802 7.609 1.00 0.00 C ATOM 87 CD LYS A 7 0.864 4.946 7.514 1.00 0.00 C ATOM 88 CE LYS A 7 0.127 6.289 7.536 1.00 0.00 C ATOM 89 NZ LYS A 7 1.201 7.318 7.643 1.00 0.00 N ATOM 0 H LYS A 7 -1.482 1.015 5.498 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.597 3.286 7.175 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.006 2.689 5.761 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.611 4.316 5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.988 4.097 8.239 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.312 2.933 8.079 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.567 4.892 8.345 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.446 4.854 6.597 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.465 6.429 6.631 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.561 6.348 8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.799 8.260 7.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.609 7.295 8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.945 7.118 6.944 1.00 0.00 H new ATOM 103 N GLY A 8 -3.669 4.390 5.202 1.00 0.00 N ATOM 104 CA GLY A 8 -4.494 4.876 4.053 1.00 0.00 C ATOM 105 C GLY A 8 -3.604 5.077 2.823 1.00 0.00 C ATOM 106 O GLY A 8 -2.648 5.827 2.855 1.00 0.00 O ATOM 0 H GLY A 8 -3.769 4.931 6.061 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.282 4.157 3.829 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.984 5.814 4.316 1.00 0.00 H new ATOM 110 N CYS A 9 -3.910 4.401 1.744 1.00 0.00 N ATOM 111 CA CYS A 9 -3.084 4.534 0.507 1.00 0.00 C ATOM 112 C CYS A 9 -3.973 4.451 -0.739 1.00 0.00 C ATOM 113 O CYS A 9 -4.998 3.794 -0.741 1.00 0.00 O ATOM 114 CB CYS A 9 -2.114 3.347 0.561 1.00 0.00 C ATOM 115 SG CYS A 9 -1.402 3.051 -1.080 1.00 0.00 S ATOM 0 H CYS A 9 -4.700 3.760 1.667 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.562 5.490 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.320 3.548 1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.637 2.455 0.906 1.00 0.00 H new ATOM 120 N ASN A 10 -3.577 5.102 -1.804 1.00 0.00 N ATOM 121 CA ASN A 10 -4.382 5.053 -3.061 1.00 0.00 C ATOM 122 C ASN A 10 -3.732 4.075 -4.047 1.00 0.00 C ATOM 123 O ASN A 10 -2.524 4.041 -4.169 1.00 0.00 O ATOM 124 CB ASN A 10 -4.353 6.480 -3.616 1.00 0.00 C ATOM 125 CG ASN A 10 -5.543 7.272 -3.062 1.00 0.00 C ATOM 126 OD1 ASN A 10 -5.734 7.345 -1.863 1.00 0.00 O ATOM 127 ND2 ASN A 10 -6.355 7.873 -3.889 1.00 0.00 N ATOM 0 H ASN A 10 -2.729 5.666 -1.856 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.403 4.713 -2.891 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.418 6.969 -3.341 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.393 6.458 -4.705 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.149 8.403 -3.529 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.196 7.812 -4.895 1.00 0.00 H new ATOM 134 N PRO A 11 -4.553 3.303 -4.716 1.00 0.00 N ATOM 135 CA PRO A 11 -4.037 2.310 -5.698 1.00 0.00 C ATOM 136 C PRO A 11 -3.456 3.010 -6.937 1.00 0.00 C ATOM 137 O PRO A 11 -2.532 2.516 -7.556 1.00 0.00 O ATOM 138 CB PRO A 11 -5.273 1.486 -6.056 1.00 0.00 C ATOM 139 CG PRO A 11 -6.432 2.386 -5.772 1.00 0.00 C ATOM 140 CD PRO A 11 -6.020 3.280 -4.632 1.00 0.00 C ATOM 0 HA PRO A 11 -3.225 1.701 -5.300 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.256 1.183 -7.103 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.326 0.574 -5.461 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.688 2.975 -6.652 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.316 1.806 -5.508 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.442 4.280 -4.735 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.360 2.888 -3.673 1.00 0.00 H new ATOM 148 N SER A 12 -3.988 4.154 -7.300 1.00 0.00 N ATOM 149 CA SER A 12 -3.466 4.886 -8.496 1.00 0.00 C ATOM 150 C SER A 12 -2.092 5.501 -8.198 1.00 0.00 C ATOM 151 O SER A 12 -1.201 5.470 -9.026 1.00 0.00 O ATOM 152 CB SER A 12 -4.492 5.988 -8.772 1.00 0.00 C ATOM 153 OG SER A 12 -5.671 5.407 -9.314 1.00 0.00 O ATOM 0 H SER A 12 -4.762 4.612 -6.818 1.00 0.00 H new ATOM 0 HA SER A 12 -3.336 4.222 -9.351 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.726 6.522 -7.851 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.080 6.719 -9.468 1.00 0.00 H new ATOM 0 HG SER A 12 -6.331 6.110 -9.490 1.00 0.00 H new ATOM 159 N ASN A 13 -1.917 6.062 -7.026 1.00 0.00 N ATOM 160 CA ASN A 13 -0.603 6.684 -6.674 1.00 0.00 C ATOM 161 C ASN A 13 0.341 5.643 -6.065 1.00 0.00 C ATOM 162 O ASN A 13 1.526 5.645 -6.331 1.00 0.00 O ATOM 163 CB ASN A 13 -0.941 7.770 -5.649 1.00 0.00 C ATOM 164 CG ASN A 13 -0.082 9.009 -5.912 1.00 0.00 C ATOM 165 OD1 ASN A 13 0.929 9.207 -5.269 1.00 0.00 O ATOM 166 ND2 ASN A 13 -0.443 9.856 -6.838 1.00 0.00 N ATOM 0 H ASN A 13 -2.629 6.116 -6.297 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.095 7.090 -7.549 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.998 8.028 -5.712 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.763 7.399 -4.639 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.124 10.684 -7.021 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.292 9.690 -7.378 1.00 0.00 H new ATOM 173 N ASP A 14 -0.186 4.760 -5.248 1.00 0.00 N ATOM 174 CA ASP A 14 0.653 3.703 -4.597 1.00 0.00 C ATOM 175 C ASP A 14 1.761 4.344 -3.748 1.00 0.00 C ATOM 176 O ASP A 14 2.866 4.567 -4.211 1.00 0.00 O ATOM 177 CB ASP A 14 1.244 2.881 -5.748 1.00 0.00 C ATOM 178 CG ASP A 14 1.503 1.451 -5.271 1.00 0.00 C ATOM 179 OD1 ASP A 14 2.592 1.198 -4.781 1.00 0.00 O ATOM 180 OD2 ASP A 14 0.607 0.633 -5.400 1.00 0.00 O ATOM 0 H ASP A 14 -1.175 4.727 -5.002 1.00 0.00 H new ATOM 0 HA ASP A 14 0.069 3.077 -3.922 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.558 2.875 -6.595 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.173 3.335 -6.094 1.00 0.00 H new ATOM 185 N GLN A 15 1.466 4.646 -2.508 1.00 0.00 N ATOM 186 CA GLN A 15 2.490 5.279 -1.620 1.00 0.00 C ATOM 187 C GLN A 15 2.929 4.311 -0.509 1.00 0.00 C ATOM 188 O GLN A 15 3.369 4.731 0.545 1.00 0.00 O ATOM 189 CB GLN A 15 1.786 6.499 -1.019 1.00 0.00 C ATOM 190 CG GLN A 15 1.777 7.641 -2.039 1.00 0.00 C ATOM 191 CD GLN A 15 1.949 8.979 -1.315 1.00 0.00 C ATOM 192 OE1 GLN A 15 0.992 9.542 -0.822 1.00 0.00 O ATOM 193 NE2 GLN A 15 3.136 9.517 -1.230 1.00 0.00 N ATOM 0 H GLN A 15 0.559 4.481 -2.072 1.00 0.00 H new ATOM 0 HA GLN A 15 3.393 5.548 -2.168 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.765 6.241 -0.738 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.297 6.815 -0.109 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.580 7.502 -2.763 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.841 7.636 -2.597 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.940 9.045 -1.643 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.259 10.409 -0.750 1.00 0.00 H new ATOM 202 N CYS A 16 2.824 3.022 -0.734 1.00 0.00 N ATOM 203 CA CYS A 16 3.245 2.041 0.316 1.00 0.00 C ATOM 204 C CYS A 16 4.770 1.878 0.309 1.00 0.00 C ATOM 205 O CYS A 16 5.426 2.132 -0.685 1.00 0.00 O ATOM 206 CB CYS A 16 2.563 0.723 -0.061 1.00 0.00 C ATOM 207 SG CYS A 16 0.783 0.849 0.249 1.00 0.00 S ATOM 0 H CYS A 16 2.467 2.609 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 16 2.964 2.369 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.744 0.496 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.986 -0.096 0.520 1.00 0.00 H new ATOM 212 N CYS A 17 5.337 1.459 1.413 1.00 0.00 N ATOM 213 CA CYS A 17 6.821 1.282 1.476 1.00 0.00 C ATOM 214 C CYS A 17 7.237 -0.027 0.794 1.00 0.00 C ATOM 215 O CYS A 17 6.834 -1.103 1.195 1.00 0.00 O ATOM 216 CB CYS A 17 7.159 1.245 2.970 1.00 0.00 C ATOM 217 SG CYS A 17 8.640 2.240 3.278 1.00 0.00 S ATOM 0 H CYS A 17 4.837 1.232 2.273 1.00 0.00 H new ATOM 0 HA CYS A 17 7.349 2.084 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.322 1.629 3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.325 0.217 3.291 1.00 0.00 H new ATOM 222 N LYS A 18 8.051 0.061 -0.230 1.00 0.00 N ATOM 223 CA LYS A 18 8.509 -1.175 -0.939 1.00 0.00 C ATOM 224 C LYS A 18 9.562 -1.913 -0.098 1.00 0.00 C ATOM 225 O LYS A 18 9.730 -3.112 -0.220 1.00 0.00 O ATOM 226 CB LYS A 18 9.119 -0.683 -2.255 1.00 0.00 C ATOM 227 CG LYS A 18 9.502 -1.886 -3.122 1.00 0.00 C ATOM 228 CD LYS A 18 9.000 -1.671 -4.552 1.00 0.00 C ATOM 229 CE LYS A 18 8.437 -2.986 -5.104 1.00 0.00 C ATOM 230 NZ LYS A 18 9.626 -3.756 -5.574 1.00 0.00 N ATOM 0 H LYS A 18 8.418 0.935 -0.605 1.00 0.00 H new ATOM 0 HA LYS A 18 7.692 -1.876 -1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.406 -0.052 -2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.999 -0.071 -2.054 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.584 -2.017 -3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.071 -2.797 -2.708 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.230 -0.900 -4.565 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.815 -1.319 -5.185 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.892 -3.534 -4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.739 -2.803 -5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.316 -4.669 -5.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.122 -3.214 -6.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.270 -3.923 -4.774 1.00 0.00 H new ATOM 244 N SER A 19 10.268 -1.205 0.757 1.00 0.00 N ATOM 245 CA SER A 19 11.306 -1.861 1.615 1.00 0.00 C ATOM 246 C SER A 19 10.672 -2.953 2.488 1.00 0.00 C ATOM 247 O SER A 19 11.274 -3.980 2.739 1.00 0.00 O ATOM 248 CB SER A 19 11.867 -0.739 2.490 1.00 0.00 C ATOM 249 OG SER A 19 12.682 0.114 1.697 1.00 0.00 O ATOM 0 H SER A 19 10.168 -0.199 0.896 1.00 0.00 H new ATOM 0 HA SER A 19 12.081 -2.343 1.019 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.052 -0.169 2.937 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.450 -1.159 3.310 1.00 0.00 H new ATOM 0 HG SER A 19 13.041 0.835 2.255 1.00 0.00 H new ATOM 255 N SER A 20 9.459 -2.740 2.943 1.00 0.00 N ATOM 256 CA SER A 20 8.780 -3.767 3.793 1.00 0.00 C ATOM 257 C SER A 20 7.805 -4.608 2.951 1.00 0.00 C ATOM 258 O SER A 20 6.888 -5.210 3.477 1.00 0.00 O ATOM 259 CB SER A 20 8.023 -2.965 4.854 1.00 0.00 C ATOM 260 OG SER A 20 7.638 -3.833 5.914 1.00 0.00 O ATOM 0 H SER A 20 8.911 -1.899 2.762 1.00 0.00 H new ATOM 0 HA SER A 20 9.489 -4.465 4.237 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.652 -2.162 5.237 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.142 -2.498 4.413 1.00 0.00 H new ATOM 0 HG SER A 20 7.290 -4.670 5.541 1.00 0.00 H new ATOM 266 N ASN A 21 8.003 -4.658 1.648 1.00 0.00 N ATOM 267 CA ASN A 21 7.099 -5.460 0.762 1.00 0.00 C ATOM 268 C ASN A 21 5.630 -5.077 1.000 1.00 0.00 C ATOM 269 O ASN A 21 4.820 -5.895 1.395 1.00 0.00 O ATOM 270 CB ASN A 21 7.359 -6.923 1.147 1.00 0.00 C ATOM 271 CG ASN A 21 7.539 -7.761 -0.121 1.00 0.00 C ATOM 272 OD1 ASN A 21 6.667 -8.521 -0.487 1.00 0.00 O ATOM 273 ND2 ASN A 21 8.642 -7.652 -0.811 1.00 0.00 N ATOM 0 H ASN A 21 8.757 -4.173 1.162 1.00 0.00 H new ATOM 0 HA ASN A 21 7.293 -5.281 -0.295 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.250 -6.993 1.771 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.526 -7.309 1.735 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.771 -8.206 -1.658 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.375 -7.013 -0.503 1.00 0.00 H new ATOM 280 N LEU A 22 5.285 -3.834 0.764 1.00 0.00 N ATOM 281 CA LEU A 22 3.873 -3.393 0.980 1.00 0.00 C ATOM 282 C LEU A 22 3.273 -2.842 -0.319 1.00 0.00 C ATOM 283 O LEU A 22 3.885 -2.049 -1.010 1.00 0.00 O ATOM 284 CB LEU A 22 3.950 -2.290 2.040 1.00 0.00 C ATOM 285 CG LEU A 22 4.359 -2.889 3.388 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.602 -1.761 4.393 1.00 0.00 C ATOM 287 CD2 LEU A 22 3.242 -3.800 3.906 1.00 0.00 C ATOM 0 H LEU A 22 5.920 -3.108 0.432 1.00 0.00 H new ATOM 0 HA LEU A 22 3.237 -4.220 1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.671 -1.531 1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.984 -1.793 2.131 1.00 0.00 H new ATOM 0 HG LEU A 22 5.272 -3.471 3.263 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.893 -2.186 5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.398 -1.113 4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.688 -1.180 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.535 -4.225 4.866 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.328 -3.220 4.030 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.067 -4.604 3.191 1.00 0.00 H new ATOM 299 N VAL A 23 2.072 -3.252 -0.641 1.00 0.00 N ATOM 300 CA VAL A 23 1.402 -2.755 -1.884 1.00 0.00 C ATOM 301 C VAL A 23 0.050 -2.128 -1.526 1.00 0.00 C ATOM 302 O VAL A 23 -0.531 -2.435 -0.502 1.00 0.00 O ATOM 303 CB VAL A 23 1.208 -3.988 -2.780 1.00 0.00 C ATOM 304 CG1 VAL A 23 2.573 -4.534 -3.206 1.00 0.00 C ATOM 305 CG2 VAL A 23 0.439 -5.079 -2.022 1.00 0.00 C ATOM 0 H VAL A 23 1.522 -3.914 -0.093 1.00 0.00 H new ATOM 0 HA VAL A 23 1.992 -1.991 -2.390 1.00 0.00 H new ATOM 0 HB VAL A 23 0.637 -3.696 -3.661 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.433 -5.408 -3.841 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.115 -3.767 -3.759 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.144 -4.816 -2.322 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.308 -5.947 -2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.000 -5.369 -1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.538 -4.697 -1.726 1.00 0.00 H new ATOM 315 N CYS A 24 -0.454 -1.249 -2.354 1.00 0.00 N ATOM 316 CA CYS A 24 -1.767 -0.604 -2.045 1.00 0.00 C ATOM 317 C CYS A 24 -2.928 -1.540 -2.406 1.00 0.00 C ATOM 318 O CYS A 24 -2.819 -2.370 -3.290 1.00 0.00 O ATOM 319 CB CYS A 24 -1.811 0.665 -2.896 1.00 0.00 C ATOM 320 SG CYS A 24 -2.782 1.921 -2.029 1.00 0.00 S ATOM 0 H CYS A 24 -0.017 -0.951 -3.226 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.866 -0.379 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.801 1.030 -3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.254 0.451 -3.869 1.00 0.00 H new ATOM 325 N SER A 25 -4.039 -1.408 -1.721 1.00 0.00 N ATOM 326 CA SER A 25 -5.217 -2.285 -2.008 1.00 0.00 C ATOM 327 C SER A 25 -6.396 -1.453 -2.529 1.00 0.00 C ATOM 328 O SER A 25 -6.370 -0.235 -2.505 1.00 0.00 O ATOM 329 CB SER A 25 -5.571 -2.924 -0.663 1.00 0.00 C ATOM 330 OG SER A 25 -4.557 -3.853 -0.300 1.00 0.00 O ATOM 0 H SER A 25 -4.180 -0.728 -0.974 1.00 0.00 H new ATOM 0 HA SER A 25 -4.995 -3.029 -2.773 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.666 -2.155 0.104 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.535 -3.429 -0.730 1.00 0.00 H new ATOM 0 HG SER A 25 -4.911 -4.765 -0.362 1.00 0.00 H new ATOM 336 N ARG A 26 -7.432 -2.106 -2.996 1.00 0.00 N ATOM 337 CA ARG A 26 -8.624 -1.368 -3.518 1.00 0.00 C ATOM 338 C ARG A 26 -9.783 -1.464 -2.518 1.00 0.00 C ATOM 339 O ARG A 26 -10.378 -0.468 -2.152 1.00 0.00 O ATOM 340 CB ARG A 26 -8.985 -2.070 -4.830 1.00 0.00 C ATOM 341 CG ARG A 26 -9.948 -1.190 -5.633 1.00 0.00 C ATOM 342 CD ARG A 26 -10.284 -1.874 -6.961 1.00 0.00 C ATOM 343 NE ARG A 26 -9.349 -1.274 -7.956 1.00 0.00 N ATOM 344 CZ ARG A 26 -8.767 -2.035 -8.845 1.00 0.00 C ATOM 345 NH1 ARG A 26 -7.676 -2.686 -8.536 1.00 0.00 N ATOM 346 NH2 ARG A 26 -9.276 -2.143 -10.044 1.00 0.00 N ATOM 0 H ARG A 26 -7.503 -3.123 -3.038 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.421 -0.308 -3.669 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.083 -2.264 -5.411 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.445 -3.036 -4.623 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.860 -1.016 -5.061 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.497 -0.215 -5.818 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.148 -2.953 -6.894 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.323 -1.700 -7.242 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.164 -0.271 -7.943 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.279 -2.600 -7.601 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.222 -3.280 -9.230 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.126 -1.634 -10.285 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.823 -2.737 -10.739 1.00 0.00 H new ATOM 360 N LYS A 27 -10.101 -2.656 -2.071 1.00 0.00 N ATOM 361 CA LYS A 27 -11.217 -2.825 -1.088 1.00 0.00 C ATOM 362 C LYS A 27 -10.853 -2.156 0.244 1.00 0.00 C ATOM 363 O LYS A 27 -11.665 -1.481 0.847 1.00 0.00 O ATOM 364 CB LYS A 27 -11.367 -4.340 -0.911 1.00 0.00 C ATOM 365 CG LYS A 27 -12.546 -4.638 0.021 1.00 0.00 C ATOM 366 CD LYS A 27 -13.841 -4.712 -0.794 1.00 0.00 C ATOM 367 CE LYS A 27 -14.900 -3.796 -0.169 1.00 0.00 C ATOM 368 NZ LYS A 27 -15.542 -4.610 0.904 1.00 0.00 N ATOM 0 H LYS A 27 -9.634 -3.520 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.144 -2.365 -1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.528 -4.815 -1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.450 -4.760 -0.498 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.380 -5.580 0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.627 -3.861 0.781 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.651 -4.413 -1.825 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -14.206 -5.739 -0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.447 -2.893 0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -15.632 -3.477 -0.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -16.278 -4.046 1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -15.972 -5.459 0.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.824 -4.893 1.601 1.00 0.00 H new ATOM 382 N HIS A 28 -9.637 -2.336 0.700 1.00 0.00 N ATOM 383 CA HIS A 28 -9.213 -1.705 1.990 1.00 0.00 C ATOM 384 C HIS A 28 -8.599 -0.321 1.736 1.00 0.00 C ATOM 385 O HIS A 28 -8.544 0.506 2.627 1.00 0.00 O ATOM 386 CB HIS A 28 -8.163 -2.653 2.579 1.00 0.00 C ATOM 387 CG HIS A 28 -8.800 -3.973 2.924 1.00 0.00 C ATOM 388 ND1 HIS A 28 -10.015 -4.060 3.587 1.00 0.00 N ATOM 389 CD2 HIS A 28 -8.402 -5.268 2.701 1.00 0.00 C ATOM 390 CE1 HIS A 28 -10.303 -5.365 3.736 1.00 0.00 C ATOM 391 NE2 HIS A 28 -9.353 -6.145 3.214 1.00 0.00 N ATOM 0 H HIS A 28 -8.920 -2.892 0.235 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.056 -1.559 2.665 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.355 -2.805 1.863 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.719 -2.209 3.470 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.490 -5.561 2.203 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.194 -5.737 4.219 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.329 -7.165 3.195 1.00 0.00 H new ATOM 399 N ARG A 29 -8.135 -0.066 0.528 1.00 0.00 N ATOM 400 CA ARG A 29 -7.517 1.260 0.204 1.00 0.00 C ATOM 401 C ARG A 29 -6.388 1.581 1.192 1.00 0.00 C ATOM 402 O ARG A 29 -6.320 2.664 1.746 1.00 0.00 O ATOM 403 CB ARG A 29 -8.656 2.281 0.321 1.00 0.00 C ATOM 404 CG ARG A 29 -9.462 2.302 -0.980 1.00 0.00 C ATOM 405 CD ARG A 29 -9.939 3.729 -1.263 1.00 0.00 C ATOM 406 NE ARG A 29 -8.861 4.339 -2.093 1.00 0.00 N ATOM 407 CZ ARG A 29 -9.112 4.705 -3.321 1.00 0.00 C ATOM 408 NH1 ARG A 29 -9.120 3.816 -4.279 1.00 0.00 N ATOM 409 NH2 ARG A 29 -9.356 5.962 -3.590 1.00 0.00 N ATOM 0 H ARG A 29 -8.160 -0.727 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.072 1.271 -0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.304 2.023 1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.250 3.272 0.525 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.849 1.942 -1.806 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.317 1.630 -0.901 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.892 3.729 -1.792 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.088 4.286 -0.338 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.928 4.470 -1.702 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.930 2.836 -4.067 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.316 4.102 -5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.350 6.654 -2.841 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.552 6.250 -4.549 1.00 0.00 H new ATOM 423 N TRP A 30 -5.501 0.643 1.415 1.00 0.00 N ATOM 424 CA TRP A 30 -4.373 0.884 2.365 1.00 0.00 C ATOM 425 C TRP A 30 -3.133 0.075 1.956 1.00 0.00 C ATOM 426 O TRP A 30 -3.087 -0.508 0.888 1.00 0.00 O ATOM 427 CB TRP A 30 -4.908 0.460 3.748 1.00 0.00 C ATOM 428 CG TRP A 30 -5.025 -1.037 3.877 1.00 0.00 C ATOM 429 CD1 TRP A 30 -4.933 -1.938 2.867 1.00 0.00 C ATOM 430 CD2 TRP A 30 -5.263 -1.812 5.087 1.00 0.00 C ATOM 431 NE1 TRP A 30 -5.092 -3.210 3.384 1.00 0.00 N ATOM 432 CE2 TRP A 30 -5.300 -3.185 4.747 1.00 0.00 C ATOM 433 CE3 TRP A 30 -5.447 -1.458 6.435 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -5.512 -4.171 5.710 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -5.661 -2.447 7.407 1.00 0.00 C ATOM 436 CH2 TRP A 30 -5.693 -3.801 7.046 1.00 0.00 C ATOM 0 H TRP A 30 -5.510 -0.279 0.980 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.054 1.926 2.371 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.244 0.839 4.525 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.885 0.915 3.913 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.763 -1.700 1.827 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.059 -4.063 2.826 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.423 -0.418 6.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.536 -5.213 5.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -5.802 -2.163 8.439 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -5.857 -4.558 7.799 1.00 0.00 H new ATOM 447 N CYS A 31 -2.128 0.042 2.793 1.00 0.00 N ATOM 448 CA CYS A 31 -0.891 -0.721 2.449 1.00 0.00 C ATOM 449 C CYS A 31 -0.974 -2.154 2.985 1.00 0.00 C ATOM 450 O CYS A 31 -0.985 -2.383 4.179 1.00 0.00 O ATOM 451 CB CYS A 31 0.254 0.040 3.121 1.00 0.00 C ATOM 452 SG CYS A 31 0.649 1.518 2.152 1.00 0.00 S ATOM 0 H CYS A 31 -2.111 0.510 3.699 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.749 -0.798 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.029 0.322 4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.132 -0.600 3.201 1.00 0.00 H new ATOM 457 N LYS A 32 -1.021 -3.117 2.102 1.00 0.00 N ATOM 458 CA LYS A 32 -1.090 -4.545 2.535 1.00 0.00 C ATOM 459 C LYS A 32 0.204 -5.263 2.136 1.00 0.00 C ATOM 460 O LYS A 32 0.847 -4.901 1.170 1.00 0.00 O ATOM 461 CB LYS A 32 -2.290 -5.132 1.786 1.00 0.00 C ATOM 462 CG LYS A 32 -2.613 -6.521 2.345 1.00 0.00 C ATOM 463 CD LYS A 32 -3.830 -7.100 1.616 1.00 0.00 C ATOM 464 CE LYS A 32 -3.363 -8.031 0.490 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.156 -9.359 1.137 1.00 0.00 N ATOM 0 H LYS A 32 -1.015 -2.975 1.092 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.201 -4.653 3.614 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.154 -4.476 1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.069 -5.200 0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.755 -7.182 2.222 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.814 -6.456 3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.459 -7.648 2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.438 -6.294 1.206 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.107 -8.092 -0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.442 -7.667 0.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.836 -10.046 0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.437 -9.273 1.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.051 -9.685 1.554 1.00 0.00 H new ATOM 479 N TYR A 33 0.591 -6.276 2.869 1.00 0.00 N ATOM 480 CA TYR A 33 1.847 -7.011 2.523 1.00 0.00 C ATOM 481 C TYR A 33 1.670 -7.766 1.200 1.00 0.00 C ATOM 482 O TYR A 33 0.623 -8.328 0.933 1.00 0.00 O ATOM 483 CB TYR A 33 2.079 -7.989 3.679 1.00 0.00 C ATOM 484 CG TYR A 33 3.533 -7.947 4.087 1.00 0.00 C ATOM 485 CD1 TYR A 33 4.474 -8.733 3.409 1.00 0.00 C ATOM 486 CD2 TYR A 33 3.941 -7.120 5.140 1.00 0.00 C ATOM 487 CE1 TYR A 33 5.822 -8.692 3.786 1.00 0.00 C ATOM 488 CE2 TYR A 33 5.289 -7.078 5.516 1.00 0.00 C ATOM 489 CZ TYR A 33 6.229 -7.864 4.839 1.00 0.00 C ATOM 490 OH TYR A 33 7.558 -7.821 5.208 1.00 0.00 O ATOM 0 H TYR A 33 0.095 -6.625 3.689 1.00 0.00 H new ATOM 0 HA TYR A 33 2.694 -6.337 2.393 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.445 -7.726 4.525 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.804 -8.999 3.376 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.160 -9.370 2.596 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.216 -6.514 5.663 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.547 -9.299 3.265 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.604 -6.439 6.328 1.00 0.00 H new ATOM 0 HH TYR A 33 7.670 -7.196 5.954 1.00 0.00 H new