USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0.0348 X(o=0.035,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 -29:sc= 0.244 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -150:sc= -0.183 USER MOD Single : A 28 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.082) 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 9.266 5.252 -0.399 1.00 0.00 N ATOM 19 CA CYS A 2 8.037 4.441 -0.668 1.00 0.00 C ATOM 20 C CYS A 2 7.477 3.867 0.642 1.00 0.00 C ATOM 21 O CYS A 2 8.134 3.881 1.667 1.00 0.00 O ATOM 22 CB CYS A 2 8.492 3.315 -1.604 1.00 0.00 C ATOM 23 SG CYS A 2 9.638 2.214 -0.734 1.00 0.00 S ATOM 0 HA CYS A 2 7.242 5.039 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.628 2.751 -1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.977 3.736 -2.485 1.00 0.00 H new ATOM 28 N LEU A 3 6.267 3.363 0.613 1.00 0.00 N ATOM 29 CA LEU A 3 5.657 2.788 1.853 1.00 0.00 C ATOM 30 C LEU A 3 5.704 1.255 1.807 1.00 0.00 C ATOM 31 O LEU A 3 5.809 0.661 0.751 1.00 0.00 O ATOM 32 CB LEU A 3 4.206 3.284 1.856 1.00 0.00 C ATOM 33 CG LEU A 3 4.176 4.809 2.020 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.765 5.327 1.730 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.565 5.181 3.454 1.00 0.00 C ATOM 0 H LEU A 3 5.675 3.325 -0.217 1.00 0.00 H new ATOM 0 HA LEU A 3 6.191 3.094 2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.713 3.000 0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.653 2.811 2.667 1.00 0.00 H new ATOM 0 HG LEU A 3 4.883 5.259 1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.744 6.411 1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.484 5.066 0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.060 4.873 2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.543 6.265 3.567 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.860 4.729 4.151 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.570 4.815 3.665 1.00 0.00 H new ATOM 47 N GLY A 4 5.630 0.613 2.946 1.00 0.00 N ATOM 48 CA GLY A 4 5.673 -0.881 2.975 1.00 0.00 C ATOM 49 C GLY A 4 4.454 -1.424 3.726 1.00 0.00 C ATOM 50 O GLY A 4 3.408 -0.803 3.764 1.00 0.00 O ATOM 0 H GLY A 4 5.542 1.060 3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.688 -1.273 1.958 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.589 -1.218 3.460 1.00 0.00 H new ATOM 54 N PHE A 5 4.584 -2.582 4.323 1.00 0.00 N ATOM 55 CA PHE A 5 3.437 -3.179 5.076 1.00 0.00 C ATOM 56 C PHE A 5 3.240 -2.448 6.411 1.00 0.00 C ATOM 57 O PHE A 5 4.192 -2.115 7.094 1.00 0.00 O ATOM 58 CB PHE A 5 3.830 -4.641 5.310 1.00 0.00 C ATOM 59 CG PHE A 5 2.738 -5.347 6.081 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.532 -5.677 5.450 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.933 -5.670 7.430 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.523 -6.330 6.167 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.923 -6.322 8.147 1.00 0.00 C ATOM 64 CZ PHE A 5 0.718 -6.652 7.516 1.00 0.00 C ATOM 0 H PHE A 5 5.437 -3.142 4.322 1.00 0.00 H new ATOM 0 HA PHE A 5 2.497 -3.096 4.530 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.995 -5.140 4.355 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.768 -4.691 5.862 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.381 -5.428 4.410 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.863 -5.416 7.917 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.406 -6.586 5.680 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.074 -6.570 9.187 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.061 -7.155 8.069 1.00 0.00 H new ATOM 74 N GLY A 6 2.008 -2.198 6.783 1.00 0.00 N ATOM 75 CA GLY A 6 1.735 -1.488 8.069 1.00 0.00 C ATOM 76 C GLY A 6 2.047 0.006 7.916 1.00 0.00 C ATOM 77 O GLY A 6 2.559 0.633 8.824 1.00 0.00 O ATOM 0 H GLY A 6 1.178 -2.456 6.249 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.692 -1.623 8.355 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.342 -1.916 8.867 1.00 0.00 H new ATOM 81 N LYS A 7 1.743 0.580 6.774 1.00 0.00 N ATOM 82 CA LYS A 7 2.022 2.034 6.559 1.00 0.00 C ATOM 83 C LYS A 7 0.793 2.726 5.959 1.00 0.00 C ATOM 84 O LYS A 7 0.255 2.291 4.959 1.00 0.00 O ATOM 85 CB LYS A 7 3.194 2.079 5.574 1.00 0.00 C ATOM 86 CG LYS A 7 4.502 1.789 6.316 1.00 0.00 C ATOM 87 CD LYS A 7 5.606 2.714 5.797 1.00 0.00 C ATOM 88 CE LYS A 7 6.168 3.545 6.954 1.00 0.00 C ATOM 89 NZ LYS A 7 6.852 4.702 6.309 1.00 0.00 N ATOM 0 H LYS A 7 1.313 0.102 5.982 1.00 0.00 H new ATOM 0 HA LYS A 7 2.256 2.548 7.491 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.044 1.346 4.781 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.244 3.058 5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.364 1.937 7.387 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.790 0.747 6.172 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.401 2.126 5.339 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.209 3.371 5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.373 3.879 7.621 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.865 2.961 7.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.262 5.316 7.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.609 4.355 5.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.164 5.244 5.749 1.00 0.00 H new ATOM 103 N GLY A 8 0.347 3.799 6.565 1.00 0.00 N ATOM 104 CA GLY A 8 -0.847 4.524 6.035 1.00 0.00 C ATOM 105 C GLY A 8 -0.519 5.149 4.674 1.00 0.00 C ATOM 106 O GLY A 8 0.501 5.791 4.507 1.00 0.00 O ATOM 0 H GLY A 8 0.760 4.204 7.405 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.686 3.836 5.936 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.153 5.300 6.737 1.00 0.00 H new ATOM 110 N CYS A 9 -1.381 4.964 3.704 1.00 0.00 N ATOM 111 CA CYS A 9 -1.133 5.544 2.348 1.00 0.00 C ATOM 112 C CYS A 9 -2.456 5.995 1.709 1.00 0.00 C ATOM 113 O CYS A 9 -3.515 5.870 2.297 1.00 0.00 O ATOM 114 CB CYS A 9 -0.492 4.409 1.540 1.00 0.00 C ATOM 115 SG CYS A 9 -1.721 3.125 1.197 1.00 0.00 S ATOM 0 H CYS A 9 -2.248 4.435 3.794 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.491 6.424 2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.090 4.799 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.345 3.984 2.094 1.00 0.00 H new ATOM 120 N ASN A 10 -2.399 6.522 0.510 1.00 0.00 N ATOM 121 CA ASN A 10 -3.646 6.988 -0.172 1.00 0.00 C ATOM 122 C ASN A 10 -3.991 6.066 -1.348 1.00 0.00 C ATOM 123 O ASN A 10 -3.117 5.662 -2.091 1.00 0.00 O ATOM 124 CB ASN A 10 -3.318 8.397 -0.678 1.00 0.00 C ATOM 125 CG ASN A 10 -4.105 9.433 0.128 1.00 0.00 C ATOM 126 OD1 ASN A 10 -4.114 9.397 1.343 1.00 0.00 O ATOM 127 ND2 ASN A 10 -4.769 10.365 -0.501 1.00 0.00 N ATOM 0 H ASN A 10 -1.541 6.650 -0.026 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.506 6.981 0.498 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.249 8.587 -0.586 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.566 8.481 -1.736 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.294 11.062 0.027 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.762 10.396 -1.520 1.00 0.00 H new ATOM 134 N PRO A 11 -5.264 5.768 -1.485 1.00 0.00 N ATOM 135 CA PRO A 11 -5.724 4.890 -2.592 1.00 0.00 C ATOM 136 C PRO A 11 -5.630 5.628 -3.938 1.00 0.00 C ATOM 137 O PRO A 11 -5.236 5.055 -4.936 1.00 0.00 O ATOM 138 CB PRO A 11 -7.174 4.580 -2.228 1.00 0.00 C ATOM 139 CG PRO A 11 -7.608 5.713 -1.355 1.00 0.00 C ATOM 140 CD PRO A 11 -6.380 6.212 -0.636 1.00 0.00 C ATOM 0 HA PRO A 11 -5.122 3.988 -2.704 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.797 4.508 -3.119 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.254 3.627 -1.705 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.056 6.509 -1.950 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.364 5.383 -0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.393 7.297 -0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.308 5.794 0.368 1.00 0.00 H new ATOM 148 N SER A 12 -5.979 6.896 -3.969 1.00 0.00 N ATOM 149 CA SER A 12 -5.900 7.670 -5.249 1.00 0.00 C ATOM 150 C SER A 12 -4.438 7.801 -5.693 1.00 0.00 C ATOM 151 O SER A 12 -4.087 7.445 -6.802 1.00 0.00 O ATOM 152 CB SER A 12 -6.495 9.046 -4.931 1.00 0.00 C ATOM 153 OG SER A 12 -6.941 9.653 -6.137 1.00 0.00 O ATOM 0 H SER A 12 -6.314 7.425 -3.164 1.00 0.00 H new ATOM 0 HA SER A 12 -6.438 7.180 -6.060 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.326 8.944 -4.233 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.748 9.676 -4.448 1.00 0.00 H new ATOM 0 HG SER A 12 -7.324 10.533 -5.938 1.00 0.00 H new ATOM 159 N ASN A 13 -3.583 8.296 -4.830 1.00 0.00 N ATOM 160 CA ASN A 13 -2.142 8.435 -5.194 1.00 0.00 C ATOM 161 C ASN A 13 -1.327 7.346 -4.485 1.00 0.00 C ATOM 162 O ASN A 13 -0.475 7.626 -3.661 1.00 0.00 O ATOM 163 CB ASN A 13 -1.733 9.832 -4.713 1.00 0.00 C ATOM 164 CG ASN A 13 -0.613 10.374 -5.607 1.00 0.00 C ATOM 165 OD1 ASN A 13 -0.841 11.240 -6.428 1.00 0.00 O ATOM 166 ND2 ASN A 13 0.597 9.898 -5.482 1.00 0.00 N ATOM 0 H ASN A 13 -3.823 8.609 -3.890 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.967 8.322 -6.264 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.591 10.503 -4.740 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.396 9.787 -3.677 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.348 10.253 -6.073 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.790 9.171 -4.793 1.00 0.00 H new ATOM 173 N ASP A 14 -1.592 6.103 -4.801 1.00 0.00 N ATOM 174 CA ASP A 14 -0.846 4.981 -4.151 1.00 0.00 C ATOM 175 C ASP A 14 0.642 5.046 -4.522 1.00 0.00 C ATOM 176 O ASP A 14 1.001 5.155 -5.680 1.00 0.00 O ATOM 177 CB ASP A 14 -1.495 3.690 -4.679 1.00 0.00 C ATOM 178 CG ASP A 14 -1.352 3.602 -6.204 1.00 0.00 C ATOM 179 OD1 ASP A 14 -2.160 4.205 -6.892 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.440 2.928 -6.656 1.00 0.00 O ATOM 0 H ASP A 14 -2.294 5.816 -5.483 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.898 5.031 -3.063 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.026 2.823 -4.213 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.550 3.668 -4.405 1.00 0.00 H new ATOM 185 N GLN A 15 1.505 4.985 -3.540 1.00 0.00 N ATOM 186 CA GLN A 15 2.973 5.044 -3.817 1.00 0.00 C ATOM 187 C GLN A 15 3.715 4.021 -2.945 1.00 0.00 C ATOM 188 O GLN A 15 4.766 4.301 -2.395 1.00 0.00 O ATOM 189 CB GLN A 15 3.385 6.475 -3.457 1.00 0.00 C ATOM 190 CG GLN A 15 4.528 6.925 -4.372 1.00 0.00 C ATOM 191 CD GLN A 15 4.252 8.343 -4.880 1.00 0.00 C ATOM 192 OE1 GLN A 15 3.502 8.529 -5.819 1.00 0.00 O ATOM 193 NE2 GLN A 15 4.831 9.358 -4.297 1.00 0.00 N ATOM 0 H GLN A 15 1.256 4.897 -2.555 1.00 0.00 H new ATOM 0 HA GLN A 15 3.214 4.805 -4.853 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.534 7.147 -3.564 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.700 6.522 -2.415 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.473 6.900 -3.829 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.625 6.239 -5.213 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.460 9.203 -3.509 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.654 10.306 -4.629 1.00 0.00 H new ATOM 202 N CYS A 16 3.173 2.835 -2.818 1.00 0.00 N ATOM 203 CA CYS A 16 3.837 1.787 -1.987 1.00 0.00 C ATOM 204 C CYS A 16 5.010 1.161 -2.752 1.00 0.00 C ATOM 205 O CYS A 16 5.022 1.127 -3.969 1.00 0.00 O ATOM 206 CB CYS A 16 2.753 0.740 -1.721 1.00 0.00 C ATOM 207 SG CYS A 16 2.717 0.344 0.042 1.00 0.00 S ATOM 0 H CYS A 16 2.297 2.548 -3.256 1.00 0.00 H new ATOM 0 HA CYS A 16 4.244 2.196 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.782 1.118 -2.040 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.951 -0.160 -2.303 1.00 0.00 H new ATOM 212 N CYS A 17 5.992 0.663 -2.042 1.00 0.00 N ATOM 213 CA CYS A 17 7.169 0.030 -2.714 1.00 0.00 C ATOM 214 C CYS A 17 6.743 -1.259 -3.428 1.00 0.00 C ATOM 215 O CYS A 17 5.964 -2.038 -2.908 1.00 0.00 O ATOM 216 CB CYS A 17 8.158 -0.281 -1.584 1.00 0.00 C ATOM 217 SG CYS A 17 9.724 0.567 -1.901 1.00 0.00 S ATOM 0 H CYS A 17 6.029 0.668 -1.023 1.00 0.00 H new ATOM 0 HA CYS A 17 7.609 0.680 -3.470 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.746 0.040 -0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.322 -1.356 -1.516 1.00 0.00 H new ATOM 222 N LYS A 18 7.247 -1.485 -4.616 1.00 0.00 N ATOM 223 CA LYS A 18 6.872 -2.723 -5.374 1.00 0.00 C ATOM 224 C LYS A 18 7.751 -3.921 -4.963 1.00 0.00 C ATOM 225 O LYS A 18 7.609 -5.004 -5.499 1.00 0.00 O ATOM 226 CB LYS A 18 7.085 -2.376 -6.856 1.00 0.00 C ATOM 227 CG LYS A 18 8.573 -2.120 -7.134 1.00 0.00 C ATOM 228 CD LYS A 18 8.773 -0.665 -7.572 1.00 0.00 C ATOM 229 CE LYS A 18 8.693 -0.568 -9.100 1.00 0.00 C ATOM 230 NZ LYS A 18 9.969 0.082 -9.519 1.00 0.00 N ATOM 0 H LYS A 18 7.902 -0.867 -5.095 1.00 0.00 H new ATOM 0 HA LYS A 18 5.843 -3.018 -5.168 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.726 -3.192 -7.483 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.502 -1.493 -7.117 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.161 -2.325 -6.239 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.929 -2.796 -7.911 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.012 -0.031 -7.118 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.740 -0.301 -7.225 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.587 -1.554 -9.552 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.830 0.020 -9.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.984 0.181 -10.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.040 1.022 -9.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.773 -0.504 -9.215 1.00 0.00 H new ATOM 244 N SER A 19 8.648 -3.744 -4.015 1.00 0.00 N ATOM 245 CA SER A 19 9.516 -4.883 -3.579 1.00 0.00 C ATOM 246 C SER A 19 8.647 -6.038 -3.064 1.00 0.00 C ATOM 247 O SER A 19 8.834 -7.179 -3.440 1.00 0.00 O ATOM 248 CB SER A 19 10.386 -4.319 -2.453 1.00 0.00 C ATOM 249 OG SER A 19 11.412 -5.252 -2.137 1.00 0.00 O ATOM 0 H SER A 19 8.813 -2.863 -3.529 1.00 0.00 H new ATOM 0 HA SER A 19 10.121 -5.277 -4.396 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.824 -3.369 -2.758 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.776 -4.120 -1.572 1.00 0.00 H new ATOM 0 HG SER A 19 11.971 -4.892 -1.417 1.00 0.00 H new ATOM 255 N SER A 20 7.691 -5.743 -2.216 1.00 0.00 N ATOM 256 CA SER A 20 6.795 -6.815 -1.682 1.00 0.00 C ATOM 257 C SER A 20 5.423 -6.779 -2.382 1.00 0.00 C ATOM 258 O SER A 20 4.532 -7.529 -2.034 1.00 0.00 O ATOM 259 CB SER A 20 6.650 -6.502 -0.191 1.00 0.00 C ATOM 260 OG SER A 20 5.996 -7.587 0.456 1.00 0.00 O ATOM 0 H SER A 20 7.493 -4.804 -1.871 1.00 0.00 H new ATOM 0 HA SER A 20 7.202 -7.811 -1.854 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.631 -6.336 0.254 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.078 -5.584 -0.054 1.00 0.00 H new ATOM 0 HG SER A 20 5.396 -8.032 -0.178 1.00 0.00 H new ATOM 266 N ASN A 21 5.252 -5.918 -3.367 1.00 0.00 N ATOM 267 CA ASN A 21 3.945 -5.830 -4.098 1.00 0.00 C ATOM 268 C ASN A 21 2.793 -5.556 -3.118 1.00 0.00 C ATOM 269 O ASN A 21 1.903 -6.369 -2.942 1.00 0.00 O ATOM 270 CB ASN A 21 3.776 -7.193 -4.786 1.00 0.00 C ATOM 271 CG ASN A 21 3.404 -6.984 -6.256 1.00 0.00 C ATOM 272 OD1 ASN A 21 4.268 -6.890 -7.105 1.00 0.00 O ATOM 273 ND2 ASN A 21 2.145 -6.908 -6.595 1.00 0.00 N ATOM 0 H ASN A 21 5.969 -5.270 -3.695 1.00 0.00 H new ATOM 0 HA ASN A 21 3.932 -5.013 -4.819 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.700 -7.766 -4.712 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.001 -7.772 -4.283 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.887 -6.770 -7.572 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.419 -6.987 -5.883 1.00 0.00 H new ATOM 280 N LEU A 22 2.805 -4.411 -2.480 1.00 0.00 N ATOM 281 CA LEU A 22 1.714 -4.079 -1.509 1.00 0.00 C ATOM 282 C LEU A 22 0.619 -3.248 -2.192 1.00 0.00 C ATOM 283 O LEU A 22 0.840 -2.644 -3.225 1.00 0.00 O ATOM 284 CB LEU A 22 2.393 -3.265 -0.405 1.00 0.00 C ATOM 285 CG LEU A 22 3.260 -4.189 0.455 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.616 -3.528 0.705 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.563 -4.443 1.794 1.00 0.00 C ATOM 0 H LEU A 22 3.521 -3.693 -2.589 1.00 0.00 H new ATOM 0 HA LEU A 22 1.232 -4.975 -1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.007 -2.479 -0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.642 -2.775 0.214 1.00 0.00 H new ATOM 0 HG LEU A 22 3.407 -5.136 -0.064 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.234 -4.185 1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.113 -3.346 -0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.469 -2.581 1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.180 -5.101 2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.416 -3.496 2.313 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.596 -4.914 1.617 1.00 0.00 H new ATOM 299 N VAL A 23 -0.559 -3.215 -1.617 1.00 0.00 N ATOM 300 CA VAL A 23 -1.675 -2.423 -2.225 1.00 0.00 C ATOM 301 C VAL A 23 -2.290 -1.479 -1.183 1.00 0.00 C ATOM 302 O VAL A 23 -2.413 -1.817 -0.019 1.00 0.00 O ATOM 303 CB VAL A 23 -2.709 -3.456 -2.707 1.00 0.00 C ATOM 304 CG1 VAL A 23 -2.114 -4.280 -3.853 1.00 0.00 C ATOM 305 CG2 VAL A 23 -3.102 -4.396 -1.559 1.00 0.00 C ATOM 0 H VAL A 23 -0.796 -3.702 -0.753 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.326 -1.799 -3.048 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.597 -2.927 -3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.847 -5.011 -4.194 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.851 -3.618 -4.678 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.221 -4.797 -3.503 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.834 -5.120 -1.916 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.217 -4.921 -1.200 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.535 -3.815 -0.745 1.00 0.00 H new ATOM 315 N CYS A 24 -2.676 -0.298 -1.598 1.00 0.00 N ATOM 316 CA CYS A 24 -3.283 0.678 -0.641 1.00 0.00 C ATOM 317 C CYS A 24 -4.776 0.381 -0.459 1.00 0.00 C ATOM 318 O CYS A 24 -5.554 0.475 -1.390 1.00 0.00 O ATOM 319 CB CYS A 24 -3.076 2.053 -1.283 1.00 0.00 C ATOM 320 SG CYS A 24 -1.477 2.724 -0.767 1.00 0.00 S ATOM 0 H CYS A 24 -2.597 0.033 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.828 0.624 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.114 1.969 -2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.879 2.729 -0.988 1.00 0.00 H new ATOM 325 N SER A 25 -5.176 0.020 0.735 1.00 0.00 N ATOM 326 CA SER A 25 -6.616 -0.289 0.991 1.00 0.00 C ATOM 327 C SER A 25 -7.368 0.981 1.403 1.00 0.00 C ATOM 328 O SER A 25 -6.830 1.838 2.079 1.00 0.00 O ATOM 329 CB SER A 25 -6.612 -1.303 2.135 1.00 0.00 C ATOM 330 OG SER A 25 -6.178 -2.564 1.644 1.00 0.00 O ATOM 0 H SER A 25 -4.565 -0.074 1.546 1.00 0.00 H new ATOM 0 HA SER A 25 -7.114 -0.679 0.104 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.952 -0.964 2.934 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.611 -1.390 2.562 1.00 0.00 H new ATOM 0 HG SER A 25 -6.597 -3.280 2.165 1.00 0.00 H new ATOM 336 N ARG A 26 -8.608 1.105 1.001 1.00 0.00 N ATOM 337 CA ARG A 26 -9.402 2.319 1.367 1.00 0.00 C ATOM 338 C ARG A 26 -10.077 2.142 2.738 1.00 0.00 C ATOM 339 O ARG A 26 -10.492 3.107 3.353 1.00 0.00 O ATOM 340 CB ARG A 26 -10.458 2.459 0.266 1.00 0.00 C ATOM 341 CG ARG A 26 -11.095 3.849 0.342 1.00 0.00 C ATOM 342 CD ARG A 26 -11.039 4.519 -1.034 1.00 0.00 C ATOM 343 NE ARG A 26 -11.149 5.980 -0.756 1.00 0.00 N ATOM 344 CZ ARG A 26 -12.320 6.560 -0.751 1.00 0.00 C ATOM 345 NH1 ARG A 26 -13.017 6.617 0.355 1.00 0.00 N ATOM 346 NH2 ARG A 26 -12.793 7.085 -1.852 1.00 0.00 N ATOM 0 H ARG A 26 -9.106 0.418 0.435 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.769 3.203 1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.001 2.310 -0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.222 1.690 0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.130 3.768 0.676 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.570 4.460 1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.108 4.284 -1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.853 4.176 -1.673 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.309 6.527 -0.569 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.646 6.209 1.213 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.931 7.070 0.359 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.248 7.041 -2.713 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.707 7.538 -1.849 1.00 0.00 H new ATOM 360 N ALA A 27 -10.191 0.923 3.222 1.00 0.00 N ATOM 361 CA ALA A 27 -10.841 0.696 4.553 1.00 0.00 C ATOM 362 C ALA A 27 -10.082 1.443 5.656 1.00 0.00 C ATOM 363 O ALA A 27 -10.654 2.226 6.390 1.00 0.00 O ATOM 364 CB ALA A 27 -10.775 -0.816 4.785 1.00 0.00 C ATOM 0 H ALA A 27 -9.862 0.079 2.752 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.867 1.064 4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.234 -1.057 5.744 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -11.310 -1.330 3.987 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.734 -1.138 4.790 1.00 0.00 H new ATOM 370 N HIS A 28 -8.800 1.207 5.772 1.00 0.00 N ATOM 371 CA HIS A 28 -7.995 1.902 6.827 1.00 0.00 C ATOM 372 C HIS A 28 -6.916 2.801 6.197 1.00 0.00 C ATOM 373 O HIS A 28 -5.972 3.191 6.859 1.00 0.00 O ATOM 374 CB HIS A 28 -7.350 0.774 7.640 1.00 0.00 C ATOM 375 CG HIS A 28 -8.285 0.337 8.738 1.00 0.00 C ATOM 376 ND1 HIS A 28 -8.022 -0.768 9.533 1.00 0.00 N ATOM 377 CD2 HIS A 28 -9.481 0.844 9.188 1.00 0.00 C ATOM 378 CE1 HIS A 28 -9.036 -0.889 10.409 1.00 0.00 C ATOM 379 NE2 HIS A 28 -9.953 0.069 10.242 1.00 0.00 N ATOM 0 H HIS A 28 -8.274 0.563 5.182 1.00 0.00 H new ATOM 0 HA HIS A 28 -8.613 2.554 7.444 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.119 -0.069 6.989 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.407 1.115 8.067 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.979 1.713 8.784 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -9.101 -1.666 11.156 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.813 0.203 10.773 1.00 0.00 H new ATOM 387 N ARG A 29 -7.052 3.136 4.929 1.00 0.00 N ATOM 388 CA ARG A 29 -6.043 4.015 4.246 1.00 0.00 C ATOM 389 C ARG A 29 -4.611 3.574 4.588 1.00 0.00 C ATOM 390 O ARG A 29 -3.822 4.340 5.109 1.00 0.00 O ATOM 391 CB ARG A 29 -6.318 5.427 4.772 1.00 0.00 C ATOM 392 CG ARG A 29 -7.602 5.967 4.139 1.00 0.00 C ATOM 393 CD ARG A 29 -7.776 7.440 4.515 1.00 0.00 C ATOM 394 NE ARG A 29 -9.247 7.679 4.476 1.00 0.00 N ATOM 395 CZ ARG A 29 -9.731 8.653 3.753 1.00 0.00 C ATOM 396 NH1 ARG A 29 -9.840 9.853 4.262 1.00 0.00 N ATOM 397 NH2 ARG A 29 -10.107 8.427 2.521 1.00 0.00 N ATOM 0 H ARG A 29 -7.825 2.835 4.336 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.129 3.962 3.161 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.415 5.410 5.858 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.480 6.084 4.537 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.559 5.860 3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.460 5.389 4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.369 7.645 5.505 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.252 8.090 3.815 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.875 7.082 5.014 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.547 10.028 5.223 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.218 10.614 3.698 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.022 7.491 2.126 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.485 9.187 1.956 1.00 0.00 H new ATOM 411 N TRP A 30 -4.276 2.344 4.294 1.00 0.00 N ATOM 412 CA TRP A 30 -2.899 1.842 4.594 1.00 0.00 C ATOM 413 C TRP A 30 -2.473 0.806 3.547 1.00 0.00 C ATOM 414 O TRP A 30 -3.257 0.395 2.713 1.00 0.00 O ATOM 415 CB TRP A 30 -2.984 1.221 5.999 1.00 0.00 C ATOM 416 CG TRP A 30 -3.652 -0.121 5.949 1.00 0.00 C ATOM 417 CD1 TRP A 30 -4.907 -0.350 5.500 1.00 0.00 C ATOM 418 CD2 TRP A 30 -3.123 -1.416 6.360 1.00 0.00 C ATOM 419 NE1 TRP A 30 -5.182 -1.701 5.607 1.00 0.00 N ATOM 420 CE2 TRP A 30 -4.114 -2.400 6.133 1.00 0.00 C ATOM 421 CE3 TRP A 30 -1.892 -1.827 6.902 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -3.891 -3.745 6.433 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -1.664 -3.179 7.205 1.00 0.00 C ATOM 424 CH2 TRP A 30 -2.661 -4.136 6.971 1.00 0.00 C ATOM 0 H TRP A 30 -4.898 1.663 3.858 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.154 2.637 4.562 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.983 1.118 6.417 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.540 1.884 6.662 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.584 0.400 5.120 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.066 -2.129 5.331 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.117 -1.098 7.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.663 -4.478 6.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.715 -3.483 7.621 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.479 -5.174 7.206 1.00 0.00 H new ATOM 435 N CYS A 31 -1.235 0.388 3.581 1.00 0.00 N ATOM 436 CA CYS A 31 -0.753 -0.613 2.584 1.00 0.00 C ATOM 437 C CYS A 31 -0.699 -2.011 3.208 1.00 0.00 C ATOM 438 O CYS A 31 -0.231 -2.189 4.318 1.00 0.00 O ATOM 439 CB CYS A 31 0.648 -0.145 2.189 1.00 0.00 C ATOM 440 SG CYS A 31 0.794 -0.161 0.386 1.00 0.00 S ATOM 0 H CYS A 31 -0.536 0.697 4.257 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.416 -0.681 1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.830 0.859 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.401 -0.797 2.633 1.00 0.00 H new ATOM 445 N LYS A 32 -1.176 -3.000 2.496 1.00 0.00 N ATOM 446 CA LYS A 32 -1.162 -4.396 3.029 1.00 0.00 C ATOM 447 C LYS A 32 -0.804 -5.389 1.916 1.00 0.00 C ATOM 448 O LYS A 32 -0.878 -5.071 0.742 1.00 0.00 O ATOM 449 CB LYS A 32 -2.588 -4.644 3.538 1.00 0.00 C ATOM 450 CG LYS A 32 -3.593 -4.504 2.387 1.00 0.00 C ATOM 451 CD LYS A 32 -4.599 -5.657 2.439 1.00 0.00 C ATOM 452 CE LYS A 32 -5.563 -5.449 3.613 1.00 0.00 C ATOM 453 NZ LYS A 32 -6.864 -6.016 3.156 1.00 0.00 N ATOM 0 H LYS A 32 -1.577 -2.900 1.563 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.421 -4.528 3.817 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.659 -5.641 3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.828 -3.934 4.329 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.115 -3.550 2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.069 -4.508 1.431 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.156 -5.709 1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.074 -6.606 2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.206 -5.955 4.510 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.659 -4.392 3.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.573 -5.909 3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.183 -5.510 2.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.744 -7.025 2.934 1.00 0.00 H new ATOM 467 N TYR A 33 -0.421 -6.589 2.275 1.00 0.00 N ATOM 468 CA TYR A 33 -0.062 -7.604 1.239 1.00 0.00 C ATOM 469 C TYR A 33 -1.173 -8.654 1.120 1.00 0.00 C ATOM 470 O TYR A 33 -1.237 -9.593 1.892 1.00 0.00 O ATOM 471 CB TYR A 33 1.241 -8.246 1.730 1.00 0.00 C ATOM 472 CG TYR A 33 1.774 -9.186 0.671 1.00 0.00 C ATOM 473 CD1 TYR A 33 1.956 -8.732 -0.641 1.00 0.00 C ATOM 474 CD2 TYR A 33 2.081 -10.513 1.000 1.00 0.00 C ATOM 475 CE1 TYR A 33 2.445 -9.601 -1.622 1.00 0.00 C ATOM 476 CE2 TYR A 33 2.570 -11.383 0.017 1.00 0.00 C ATOM 477 CZ TYR A 33 2.752 -10.927 -1.294 1.00 0.00 C ATOM 478 OH TYR A 33 3.234 -11.784 -2.263 1.00 0.00 O ATOM 0 H TYR A 33 -0.342 -6.909 3.240 1.00 0.00 H new ATOM 0 HA TYR A 33 0.059 -7.157 0.252 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.978 -7.474 1.950 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.063 -8.790 2.658 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.719 -7.710 -0.896 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.941 -10.865 2.011 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.586 -9.249 -2.633 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.807 -12.406 0.271 1.00 0.00 H new ATOM 0 HH TYR A 33 3.397 -12.666 -1.868 1.00 0.00 H new