USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 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 ASN : amide:sc= -0.611! C(o=-0.61!,f=-7.3!) USER MOD Single : A 9 ASN : amide:sc= 1.17 K(o=1.2,f=-0.29) USER MOD Single : A 12 HIS : no HD1:sc= -0.0917 K(o=-0.092,f=-2.5!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 74:sc= 0.649 USER MOD Single : A 21 LYS NZ :NH3+ -130:sc= 1.77 (180deg=-0.276) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0657 USER MOD Single : A 34 THR OG1 : rot -150:sc= -1.23 USER MOD Single : A 37 LYS NZ :NH3+ 177:sc= 1.32 (180deg=1.28) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.255 F(o=-1.2,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 30 N GLY A 3 -5.067 3.825 -0.076 1.00 0.00 N ATOM 31 CA GLY A 3 -4.362 4.821 -0.855 1.00 0.00 C ATOM 32 C GLY A 3 -5.075 5.138 -2.153 1.00 0.00 C ATOM 33 O GLY A 3 -5.645 6.213 -2.312 1.00 0.00 O ATOM 0 HA2 GLY A 3 -4.257 5.733 -0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.355 4.465 -1.073 1.00 0.00 H new ATOM 37 N CYS A 4 -5.051 4.193 -3.080 1.00 0.00 N ATOM 38 CA CYS A 4 -5.700 4.370 -4.371 1.00 0.00 C ATOM 39 C CYS A 4 -7.222 4.294 -4.222 1.00 0.00 C ATOM 40 O CYS A 4 -7.735 3.633 -3.313 1.00 0.00 O ATOM 41 CB CYS A 4 -5.208 3.300 -5.351 1.00 0.00 C ATOM 42 SG CYS A 4 -5.681 1.596 -4.898 1.00 0.00 S ATOM 0 H CYS A 4 -4.587 3.292 -2.962 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.443 5.355 -4.761 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.602 3.523 -6.343 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.122 3.358 -5.419 1.00 0.00 H new ATOM 47 N PRO A 5 -7.976 4.974 -5.102 1.00 0.00 N ATOM 48 CA PRO A 5 -7.437 5.789 -6.192 1.00 0.00 C ATOM 49 C PRO A 5 -7.202 7.238 -5.780 1.00 0.00 C ATOM 50 O PRO A 5 -6.979 8.100 -6.622 1.00 0.00 O ATOM 51 CB PRO A 5 -8.545 5.733 -7.251 1.00 0.00 C ATOM 52 CG PRO A 5 -9.702 5.012 -6.621 1.00 0.00 C ATOM 53 CD PRO A 5 -9.435 4.976 -5.143 1.00 0.00 C ATOM 0 HA PRO A 5 -6.468 5.419 -6.528 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.836 6.737 -7.561 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.202 5.210 -8.144 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.640 5.526 -6.832 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.794 4.003 -7.022 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.857 5.840 -4.630 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.858 4.088 -4.673 1.00 0.00 H new ATOM 61 N PHE A 6 -7.279 7.491 -4.484 1.00 0.00 N ATOM 62 CA PHE A 6 -7.082 8.831 -3.947 1.00 0.00 C ATOM 63 C PHE A 6 -5.632 9.278 -4.110 1.00 0.00 C ATOM 64 O PHE A 6 -5.342 10.187 -4.883 1.00 0.00 O ATOM 65 CB PHE A 6 -7.486 8.879 -2.470 1.00 0.00 C ATOM 66 CG PHE A 6 -8.849 8.304 -2.204 1.00 0.00 C ATOM 67 CD1 PHE A 6 -9.992 9.027 -2.506 1.00 0.00 C ATOM 68 CD2 PHE A 6 -8.986 7.040 -1.651 1.00 0.00 C ATOM 69 CE1 PHE A 6 -11.246 8.499 -2.263 1.00 0.00 C ATOM 70 CE2 PHE A 6 -10.237 6.509 -1.405 1.00 0.00 C ATOM 71 CZ PHE A 6 -11.368 7.238 -1.712 1.00 0.00 C ATOM 0 H PHE A 6 -7.478 6.782 -3.778 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.716 9.516 -4.509 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.749 8.333 -1.882 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.464 9.914 -2.128 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.902 10.014 -2.936 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.105 6.464 -1.410 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.130 9.072 -2.504 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.330 5.524 -0.973 1.00 0.00 H new ATOM 0 HZ PHE A 6 -12.347 6.823 -1.522 1.00 0.00 H new ATOM 81 N ASN A 7 -4.727 8.644 -3.375 1.00 0.00 N ATOM 82 CA ASN A 7 -3.314 8.989 -3.457 1.00 0.00 C ATOM 83 C ASN A 7 -2.441 7.737 -3.497 1.00 0.00 C ATOM 84 O ASN A 7 -2.165 7.106 -2.463 1.00 0.00 O ATOM 85 CB ASN A 7 -2.905 9.876 -2.280 1.00 0.00 C ATOM 86 CG ASN A 7 -1.581 10.583 -2.521 1.00 0.00 C ATOM 87 OD1 ASN A 7 -0.788 10.179 -3.370 1.00 0.00 O ATOM 88 ND2 ASN A 7 -1.310 11.617 -1.743 1.00 0.00 N ATOM 0 H ASN A 7 -4.944 7.893 -2.720 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.162 9.542 -4.384 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.683 10.618 -2.100 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.830 9.268 -1.379 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.420 12.106 -1.837 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.991 11.925 -1.049 1.00 0.00 H new ATOM 95 N GLU A 8 -2.000 7.381 -4.695 1.00 0.00 N ATOM 96 CA GLU A 8 -1.147 6.218 -4.884 1.00 0.00 C ATOM 97 C GLU A 8 0.193 6.435 -4.189 1.00 0.00 C ATOM 98 O GLU A 8 0.757 5.511 -3.600 1.00 0.00 O ATOM 99 CB GLU A 8 -0.946 5.916 -6.380 1.00 0.00 C ATOM 100 CG GLU A 8 -0.113 6.941 -7.145 1.00 0.00 C ATOM 101 CD GLU A 8 -0.661 8.349 -7.037 1.00 0.00 C ATOM 102 OE1 GLU A 8 -1.882 8.522 -7.207 1.00 0.00 O ATOM 103 OE2 GLU A 8 0.126 9.268 -6.735 1.00 0.00 O ATOM 0 H GLU A 8 -2.221 7.884 -5.554 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.637 5.354 -4.436 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.470 4.940 -6.476 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.925 5.841 -6.854 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.909 6.925 -6.767 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.069 6.654 -8.196 1.00 0.00 H new ATOM 110 N ASN A 9 0.684 7.665 -4.248 1.00 0.00 N ATOM 111 CA ASN A 9 1.945 8.019 -3.611 1.00 0.00 C ATOM 112 C ASN A 9 1.818 7.940 -2.099 1.00 0.00 C ATOM 113 O ASN A 9 2.776 7.592 -1.423 1.00 0.00 O ATOM 114 CB ASN A 9 2.411 9.413 -4.037 1.00 0.00 C ATOM 115 CG ASN A 9 3.315 9.373 -5.254 1.00 0.00 C ATOM 116 OD1 ASN A 9 4.531 9.230 -5.132 1.00 0.00 O ATOM 117 ND2 ASN A 9 2.732 9.486 -6.437 1.00 0.00 N ATOM 0 H ASN A 9 0.226 8.437 -4.732 1.00 0.00 H new ATOM 0 HA ASN A 9 2.697 7.301 -3.937 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.541 10.033 -4.254 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.941 9.885 -3.209 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.294 9.456 -7.288 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.721 9.603 -6.498 1.00 0.00 H new ATOM 124 N GLU A 10 0.638 8.251 -1.567 1.00 0.00 N ATOM 125 CA GLU A 10 0.417 8.166 -0.125 1.00 0.00 C ATOM 126 C GLU A 10 0.469 6.710 0.296 1.00 0.00 C ATOM 127 O GLU A 10 1.095 6.359 1.297 1.00 0.00 O ATOM 128 CB GLU A 10 -0.921 8.785 0.275 1.00 0.00 C ATOM 129 CG GLU A 10 -0.783 9.995 1.183 1.00 0.00 C ATOM 130 CD GLU A 10 -2.107 10.693 1.427 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.823 10.293 2.364 1.00 0.00 O ATOM 132 OE2 GLU A 10 -2.429 11.641 0.674 1.00 0.00 O ATOM 0 H GLU A 10 -0.171 8.561 -2.105 1.00 0.00 H new ATOM 0 HA GLU A 10 1.200 8.729 0.382 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.461 9.077 -0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.525 8.030 0.778 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.360 9.682 2.138 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.081 10.700 0.739 1.00 0.00 H new ATOM 139 N CYS A 11 -0.185 5.858 -0.486 1.00 0.00 N ATOM 140 CA CYS A 11 -0.174 4.425 -0.222 1.00 0.00 C ATOM 141 C CYS A 11 1.263 3.916 -0.316 1.00 0.00 C ATOM 142 O CYS A 11 1.729 3.140 0.528 1.00 0.00 O ATOM 143 CB CYS A 11 -1.076 3.703 -1.227 1.00 0.00 C ATOM 144 SG CYS A 11 -1.085 1.888 -1.079 1.00 0.00 S ATOM 0 H CYS A 11 -0.727 6.134 -1.305 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.557 4.226 0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.096 4.068 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.759 3.970 -2.235 1.00 0.00 H new ATOM 149 N HIS A 12 1.966 4.403 -1.334 1.00 0.00 N ATOM 150 CA HIS A 12 3.355 4.043 -1.562 1.00 0.00 C ATOM 151 C HIS A 12 4.220 4.537 -0.402 1.00 0.00 C ATOM 152 O HIS A 12 5.070 3.804 0.103 1.00 0.00 O ATOM 153 CB HIS A 12 3.840 4.644 -2.889 1.00 0.00 C ATOM 154 CG HIS A 12 5.103 4.031 -3.412 1.00 0.00 C ATOM 155 ND1 HIS A 12 5.280 3.667 -4.731 1.00 0.00 N ATOM 156 CD2 HIS A 12 6.258 3.724 -2.784 1.00 0.00 C ATOM 157 CE1 HIS A 12 6.492 3.161 -4.885 1.00 0.00 C ATOM 158 NE2 HIS A 12 7.105 3.184 -3.718 1.00 0.00 N ATOM 0 H HIS A 12 1.587 5.056 -2.020 1.00 0.00 H new ATOM 0 HA HIS A 12 3.439 2.958 -1.620 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.055 4.528 -3.637 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.996 5.714 -2.755 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.475 3.876 -1.737 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.909 2.791 -5.810 1.00 0.00 H new ATOM 0 HE2 HIS A 12 8.054 2.854 -3.539 1.00 0.00 H new ATOM 167 N ALA A 13 3.993 5.784 0.010 1.00 0.00 N ATOM 168 CA ALA A 13 4.730 6.386 1.115 1.00 0.00 C ATOM 169 C ALA A 13 4.484 5.601 2.389 1.00 0.00 C ATOM 170 O ALA A 13 5.403 5.369 3.171 1.00 0.00 O ATOM 171 CB ALA A 13 4.334 7.843 1.302 1.00 0.00 C ATOM 0 H ALA A 13 3.297 6.400 -0.411 1.00 0.00 H new ATOM 0 HA ALA A 13 5.794 6.355 0.880 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.897 8.270 2.132 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.553 8.399 0.391 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.267 7.905 1.518 1.00 0.00 H new ATOM 177 N HIS A 14 3.229 5.201 2.593 1.00 0.00 N ATOM 178 CA HIS A 14 2.864 4.400 3.753 1.00 0.00 C ATOM 179 C HIS A 14 3.736 3.161 3.797 1.00 0.00 C ATOM 180 O HIS A 14 4.395 2.883 4.796 1.00 0.00 O ATOM 181 CB HIS A 14 1.393 3.982 3.688 1.00 0.00 C ATOM 182 CG HIS A 14 0.992 3.032 4.780 1.00 0.00 C ATOM 183 ND1 HIS A 14 1.072 3.343 6.121 1.00 0.00 N ATOM 184 CD2 HIS A 14 0.537 1.757 4.720 1.00 0.00 C ATOM 185 CE1 HIS A 14 0.685 2.302 6.836 1.00 0.00 C ATOM 186 NE2 HIS A 14 0.354 1.326 6.011 1.00 0.00 N ATOM 0 H HIS A 14 2.452 5.420 1.969 1.00 0.00 H new ATOM 0 HA HIS A 14 3.014 4.999 4.651 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.767 4.873 3.744 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.198 3.516 2.722 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.352 1.185 3.823 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.646 2.257 7.914 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.018 0.403 6.287 1.00 0.00 H new ATOM 195 N CYS A 15 3.720 2.424 2.697 1.00 0.00 N ATOM 196 CA CYS A 15 4.530 1.214 2.578 1.00 0.00 C ATOM 197 C CYS A 15 5.996 1.520 2.864 1.00 0.00 C ATOM 198 O CYS A 15 6.679 0.778 3.570 1.00 0.00 O ATOM 199 CB CYS A 15 4.376 0.600 1.185 1.00 0.00 C ATOM 200 SG CYS A 15 2.979 -0.558 1.039 1.00 0.00 S ATOM 0 H CYS A 15 3.157 2.639 1.874 1.00 0.00 H new ATOM 0 HA CYS A 15 4.178 0.493 3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.248 1.402 0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.297 0.078 0.925 1.00 0.00 H new ATOM 205 N LEU A 16 6.455 2.640 2.343 1.00 0.00 N ATOM 206 CA LEU A 16 7.831 3.079 2.532 1.00 0.00 C ATOM 207 C LEU A 16 8.149 3.273 4.014 1.00 0.00 C ATOM 208 O LEU A 16 9.271 3.026 4.457 1.00 0.00 O ATOM 209 CB LEU A 16 8.065 4.393 1.792 1.00 0.00 C ATOM 210 CG LEU A 16 8.421 4.263 0.309 1.00 0.00 C ATOM 211 CD1 LEU A 16 8.414 5.629 -0.359 1.00 0.00 C ATOM 212 CD2 LEU A 16 9.776 3.595 0.139 1.00 0.00 C ATOM 0 H LEU A 16 5.890 3.273 1.777 1.00 0.00 H new ATOM 0 HA LEU A 16 8.487 2.306 2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.166 5.003 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.867 4.934 2.294 1.00 0.00 H new ATOM 0 HG LEU A 16 7.669 3.637 -0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.669 5.520 -1.413 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.422 6.073 -0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.146 6.275 0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.010 3.512 -0.922 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.541 4.193 0.634 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.749 2.600 0.583 1.00 0.00 H new ATOM 224 N SER A 17 7.142 3.693 4.771 1.00 0.00 N ATOM 225 CA SER A 17 7.298 3.945 6.199 1.00 0.00 C ATOM 226 C SER A 17 7.519 2.652 6.986 1.00 0.00 C ATOM 227 O SER A 17 8.077 2.680 8.081 1.00 0.00 O ATOM 228 CB SER A 17 6.070 4.675 6.748 1.00 0.00 C ATOM 229 OG SER A 17 5.664 5.724 5.884 1.00 0.00 O ATOM 0 H SER A 17 6.202 3.867 4.416 1.00 0.00 H new ATOM 0 HA SER A 17 8.182 4.570 6.321 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.250 3.968 6.874 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.296 5.080 7.734 1.00 0.00 H new ATOM 0 HG SER A 17 5.228 5.345 5.092 1.00 0.00 H new ATOM 235 N ILE A 18 7.099 1.518 6.434 1.00 0.00 N ATOM 236 CA ILE A 18 7.268 0.252 7.134 1.00 0.00 C ATOM 237 C ILE A 18 8.465 -0.516 6.586 1.00 0.00 C ATOM 238 O ILE A 18 8.501 -1.745 6.612 1.00 0.00 O ATOM 239 CB ILE A 18 5.998 -0.633 7.085 1.00 0.00 C ATOM 240 CG1 ILE A 18 5.103 -0.259 5.901 1.00 0.00 C ATOM 241 CG2 ILE A 18 5.227 -0.511 8.392 1.00 0.00 C ATOM 242 CD1 ILE A 18 3.884 -1.146 5.752 1.00 0.00 C ATOM 0 H ILE A 18 6.648 1.450 5.522 1.00 0.00 H new ATOM 0 HA ILE A 18 7.449 0.499 8.180 1.00 0.00 H new ATOM 0 HB ILE A 18 6.311 -1.668 6.950 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.777 0.775 6.016 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.690 -0.307 4.984 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.336 -1.137 8.348 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.859 -0.836 9.219 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.934 0.528 8.546 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.299 -0.819 4.892 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.201 -2.178 5.604 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.273 -1.079 6.652 1.00 0.00 H new ATOM 254 N GLY A 19 9.437 0.222 6.065 1.00 0.00 N ATOM 255 CA GLY A 19 10.644 -0.389 5.538 1.00 0.00 C ATOM 256 C GLY A 19 10.484 -0.925 4.127 1.00 0.00 C ATOM 257 O GLY A 19 11.475 -1.207 3.450 1.00 0.00 O ATOM 0 H GLY A 19 9.411 1.239 5.997 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.449 0.346 5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.946 -1.204 6.196 1.00 0.00 H new ATOM 261 N ARG A 20 9.246 -1.046 3.669 1.00 0.00 N ATOM 262 CA ARG A 20 8.977 -1.562 2.333 1.00 0.00 C ATOM 263 C ARG A 20 9.425 -0.549 1.284 1.00 0.00 C ATOM 264 O ARG A 20 9.666 0.617 1.596 1.00 0.00 O ATOM 265 CB ARG A 20 7.490 -1.880 2.153 1.00 0.00 C ATOM 266 CG ARG A 20 6.777 -2.315 3.429 1.00 0.00 C ATOM 267 CD ARG A 20 7.278 -3.653 3.946 1.00 0.00 C ATOM 268 NE ARG A 20 6.222 -4.398 4.629 1.00 0.00 N ATOM 269 CZ ARG A 20 6.135 -4.555 5.950 1.00 0.00 C ATOM 270 NH1 ARG A 20 6.990 -3.942 6.760 1.00 0.00 N ATOM 271 NH2 ARG A 20 5.168 -5.304 6.460 1.00 0.00 N ATOM 0 H ARG A 20 8.413 -0.795 4.201 1.00 0.00 H new ATOM 0 HA ARG A 20 9.539 -2.487 2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.989 -0.998 1.754 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.388 -2.669 1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.919 -1.556 4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.706 -2.380 3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.661 -4.244 3.114 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.110 -3.490 4.631 1.00 0.00 H new ATOM 0 HE ARG A 20 5.499 -4.829 4.053 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.721 -3.345 6.373 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.916 -4.068 7.769 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.495 -5.757 5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.097 -5.427 7.470 1.00 0.00 H new ATOM 285 N LYS A 21 9.573 -0.997 0.048 1.00 0.00 N ATOM 286 CA LYS A 21 10.003 -0.111 -1.026 1.00 0.00 C ATOM 287 C LYS A 21 8.852 0.241 -1.954 1.00 0.00 C ATOM 288 O LYS A 21 8.740 1.370 -2.431 1.00 0.00 O ATOM 289 CB LYS A 21 11.159 -0.742 -1.801 1.00 0.00 C ATOM 290 CG LYS A 21 12.442 -0.825 -0.989 1.00 0.00 C ATOM 291 CD LYS A 21 12.968 0.560 -0.641 1.00 0.00 C ATOM 292 CE LYS A 21 13.559 0.610 0.761 1.00 0.00 C ATOM 293 NZ LYS A 21 12.507 0.728 1.811 1.00 0.00 N ATOM 0 H LYS A 21 9.404 -1.962 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 21 10.352 0.819 -0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.872 -1.744 -2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 21 11.344 -0.161 -2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.259 -1.387 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.197 -1.372 -1.554 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.728 0.852 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.158 1.286 -0.719 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.147 -0.290 0.938 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.242 1.457 0.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.748 1.506 2.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.589 0.922 1.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.450 -0.162 2.346 1.00 0.00 H new ATOM 307 N PHE A 22 7.997 -0.730 -2.201 1.00 0.00 N ATOM 308 CA PHE A 22 6.842 -0.531 -3.065 1.00 0.00 C ATOM 309 C PHE A 22 5.608 -1.138 -2.423 1.00 0.00 C ATOM 310 O PHE A 22 5.714 -1.942 -1.493 1.00 0.00 O ATOM 311 CB PHE A 22 7.049 -1.158 -4.448 1.00 0.00 C ATOM 312 CG PHE A 22 8.416 -0.936 -5.035 1.00 0.00 C ATOM 313 CD1 PHE A 22 8.739 0.272 -5.633 1.00 0.00 C ATOM 314 CD2 PHE A 22 9.375 -1.935 -4.991 1.00 0.00 C ATOM 315 CE1 PHE A 22 9.992 0.480 -6.176 1.00 0.00 C ATOM 316 CE2 PHE A 22 10.630 -1.733 -5.533 1.00 0.00 C ATOM 317 CZ PHE A 22 10.939 -0.524 -6.125 1.00 0.00 C ATOM 0 H PHE A 22 8.077 -1.671 -1.815 1.00 0.00 H new ATOM 0 HA PHE A 22 6.711 0.543 -3.194 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.867 -2.230 -4.378 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.303 -0.753 -5.132 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.002 1.060 -5.675 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.139 -2.882 -4.528 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.231 1.426 -6.639 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.369 -2.520 -5.494 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.920 -0.364 -6.548 1.00 0.00 H new ATOM 327 N GLY A 23 4.452 -0.764 -2.937 1.00 0.00 N ATOM 328 CA GLY A 23 3.201 -1.268 -2.415 1.00 0.00 C ATOM 329 C GLY A 23 2.013 -0.530 -2.989 1.00 0.00 C ATOM 330 O GLY A 23 2.147 0.611 -3.437 1.00 0.00 O ATOM 0 H GLY A 23 4.355 -0.113 -3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.114 -2.330 -2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.197 -1.174 -1.329 1.00 0.00 H new ATOM 334 N PHE A 24 0.864 -1.188 -2.988 1.00 0.00 N ATOM 335 CA PHE A 24 -0.370 -0.608 -3.502 1.00 0.00 C ATOM 336 C PHE A 24 -1.561 -1.299 -2.856 1.00 0.00 C ATOM 337 O PHE A 24 -1.389 -2.251 -2.105 1.00 0.00 O ATOM 338 CB PHE A 24 -0.447 -0.725 -5.031 1.00 0.00 C ATOM 339 CG PHE A 24 -0.172 -2.108 -5.562 1.00 0.00 C ATOM 340 CD1 PHE A 24 -1.189 -3.046 -5.658 1.00 0.00 C ATOM 341 CD2 PHE A 24 1.104 -2.468 -5.968 1.00 0.00 C ATOM 342 CE1 PHE A 24 -0.938 -4.313 -6.147 1.00 0.00 C ATOM 343 CE2 PHE A 24 1.360 -3.734 -6.457 1.00 0.00 C ATOM 344 CZ PHE A 24 0.338 -4.658 -6.546 1.00 0.00 C ATOM 0 H PHE A 24 0.759 -2.138 -2.632 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.386 0.453 -3.253 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.439 -0.414 -5.358 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.267 -0.030 -5.473 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.189 -2.783 -5.347 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.908 -1.750 -5.901 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.739 -5.034 -6.217 1.00 0.00 H new ATOM 0 HE2 PHE A 24 2.359 -4.001 -6.769 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.536 -5.649 -6.927 1.00 0.00 H new ATOM 354 N CYS A 25 -2.761 -0.832 -3.148 1.00 0.00 N ATOM 355 CA CYS A 25 -3.958 -1.419 -2.563 1.00 0.00 C ATOM 356 C CYS A 25 -4.260 -2.785 -3.169 1.00 0.00 C ATOM 357 O CYS A 25 -4.236 -2.957 -4.387 1.00 0.00 O ATOM 358 CB CYS A 25 -5.152 -0.487 -2.762 1.00 0.00 C ATOM 359 SG CYS A 25 -4.693 1.231 -3.161 1.00 0.00 S ATOM 0 H CYS A 25 -2.935 -0.053 -3.783 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.777 -1.554 -1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.777 -0.881 -3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.757 -0.489 -1.855 1.00 0.00 H new ATOM 364 N ALA A 26 -4.545 -3.748 -2.306 1.00 0.00 N ATOM 365 CA ALA A 26 -4.862 -5.099 -2.735 1.00 0.00 C ATOM 366 C ALA A 26 -5.903 -5.713 -1.807 1.00 0.00 C ATOM 367 O ALA A 26 -6.168 -5.186 -0.725 1.00 0.00 O ATOM 368 CB ALA A 26 -3.605 -5.958 -2.773 1.00 0.00 C ATOM 0 H ALA A 26 -4.563 -3.615 -1.295 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.275 -5.057 -3.743 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.863 -6.966 -3.097 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.889 -5.525 -3.472 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.162 -5.999 -1.778 1.00 0.00 H new ATOM 448 N THR A 32 -7.175 -2.403 1.359 1.00 0.00 N ATOM 449 CA THR A 32 -6.074 -1.799 2.088 1.00 0.00 C ATOM 450 C THR A 32 -4.800 -1.875 1.251 1.00 0.00 C ATOM 451 O THR A 32 -4.784 -2.504 0.194 1.00 0.00 O ATOM 452 CB THR A 32 -5.859 -2.488 3.456 1.00 0.00 C ATOM 453 OG1 THR A 32 -4.925 -1.742 4.250 1.00 0.00 O ATOM 454 CG2 THR A 32 -5.358 -3.917 3.283 1.00 0.00 C ATOM 0 HA THR A 32 -6.321 -0.755 2.278 1.00 0.00 H new ATOM 0 HB THR A 32 -6.822 -2.520 3.965 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.800 -2.188 5.113 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.217 -4.374 4.262 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.089 -4.493 2.716 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.409 -3.907 2.747 1.00 0.00 H new ATOM 462 N CYS A 33 -3.741 -1.240 1.715 1.00 0.00 N ATOM 463 CA CYS A 33 -2.490 -1.251 0.981 1.00 0.00 C ATOM 464 C CYS A 33 -1.639 -2.446 1.363 1.00 0.00 C ATOM 465 O CYS A 33 -1.447 -2.748 2.540 1.00 0.00 O ATOM 466 CB CYS A 33 -1.694 0.028 1.216 1.00 0.00 C ATOM 467 SG CYS A 33 -2.396 1.509 0.423 1.00 0.00 S ATOM 0 H CYS A 33 -3.721 -0.714 2.589 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.746 -1.318 -0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.623 0.205 2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.678 -0.118 0.849 1.00 0.00 H new ATOM 472 N THR A 34 -1.153 -3.117 0.347 1.00 0.00 N ATOM 473 CA THR A 34 -0.291 -4.267 0.505 1.00 0.00 C ATOM 474 C THR A 34 1.028 -3.986 -0.197 1.00 0.00 C ATOM 475 O THR A 34 1.060 -3.671 -1.390 1.00 0.00 O ATOM 476 CB THR A 34 -0.935 -5.535 -0.080 1.00 0.00 C ATOM 477 OG1 THR A 34 -2.341 -5.530 0.198 1.00 0.00 O ATOM 478 CG2 THR A 34 -0.302 -6.788 0.509 1.00 0.00 C ATOM 0 H THR A 34 -1.346 -2.878 -0.626 1.00 0.00 H new ATOM 0 HA THR A 34 -0.126 -4.441 1.568 1.00 0.00 H new ATOM 0 HB THR A 34 -0.771 -5.541 -1.158 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.662 -6.452 0.279 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.775 -7.671 0.079 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.764 -6.799 0.280 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.441 -6.792 1.590 1.00 0.00 H new ATOM 486 N CYS A 35 2.108 -4.073 0.545 1.00 0.00 N ATOM 487 CA CYS A 35 3.421 -3.792 0.003 1.00 0.00 C ATOM 488 C CYS A 35 4.019 -5.021 -0.676 1.00 0.00 C ATOM 489 O CYS A 35 3.577 -6.148 -0.457 1.00 0.00 O ATOM 490 CB CYS A 35 4.328 -3.291 1.121 1.00 0.00 C ATOM 491 SG CYS A 35 3.516 -2.102 2.244 1.00 0.00 S ATOM 0 H CYS A 35 2.104 -4.337 1.530 1.00 0.00 H new ATOM 0 HA CYS A 35 3.329 -3.020 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.680 -4.144 1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.207 -2.820 0.681 1.00 0.00 H new ATOM 496 N GLY A 36 5.040 -4.788 -1.503 1.00 0.00 N ATOM 497 CA GLY A 36 5.698 -5.868 -2.227 1.00 0.00 C ATOM 498 C GLY A 36 6.422 -6.835 -1.315 1.00 0.00 C ATOM 499 O GLY A 36 6.899 -7.887 -1.748 1.00 0.00 O ATOM 0 H GLY A 36 5.426 -3.862 -1.685 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.955 -6.413 -2.809 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.409 -5.443 -2.935 1.00 0.00 H new ATOM 503 N LYS A 37 6.542 -6.453 -0.063 1.00 0.00 N ATOM 504 CA LYS A 37 7.191 -7.275 0.942 1.00 0.00 C ATOM 505 C LYS A 37 6.257 -7.462 2.129 1.00 0.00 C ATOM 506 O LYS A 37 6.701 -7.514 3.275 1.00 0.00 O ATOM 507 CB LYS A 37 8.513 -6.643 1.383 1.00 0.00 C ATOM 508 CG LYS A 37 9.640 -6.851 0.383 1.00 0.00 C ATOM 509 CD LYS A 37 10.087 -8.305 0.342 1.00 0.00 C ATOM 510 CE LYS A 37 10.416 -8.753 -1.074 1.00 0.00 C ATOM 511 NZ LYS A 37 9.220 -9.297 -1.776 1.00 0.00 N ATOM 0 H LYS A 37 6.193 -5.562 0.291 1.00 0.00 H new ATOM 0 HA LYS A 37 7.416 -8.252 0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.364 -5.574 1.536 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.807 -7.064 2.344 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.309 -6.543 -0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.486 -6.217 0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.963 -8.434 0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.300 -8.939 0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.816 -7.910 -1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.196 -9.514 -1.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.474 -9.544 -2.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.883 -10.147 -1.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.467 -8.580 -1.785 1.00 0.00 H new ATOM 525 N GLN A 38 4.962 -7.546 1.823 1.00 0.00 N ATOM 526 CA GLN A 38 3.919 -7.716 2.830 1.00 0.00 C ATOM 527 C GLN A 38 3.868 -6.503 3.747 1.00 0.00 C ATOM 528 O GLN A 38 4.206 -5.396 3.278 1.00 0.00 O ATOM 529 CB GLN A 38 4.135 -8.995 3.647 1.00 0.00 C ATOM 530 CG GLN A 38 3.255 -10.157 3.213 1.00 0.00 C ATOM 531 CD GLN A 38 1.770 -9.852 3.322 1.00 0.00 C ATOM 532 OE1 GLN A 38 1.407 -8.945 4.218 1.00 0.00 O flip ATOM 533 NE2 GLN A 38 0.955 -10.422 2.598 1.00 0.00 N flip ATOM 534 OXT GLN A 38 3.500 -6.661 4.930 1.00 0.00 O ATOM 0 H GLN A 38 4.608 -7.498 0.868 1.00 0.00 H new ATOM 0 HA GLN A 38 2.964 -7.808 2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 38 5.180 -9.294 3.567 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.944 -8.780 4.698 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.491 -10.419 2.182 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.487 -11.029 3.825 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.272 -11.115 1.920 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.038 -10.202 2.676 1.00 0.00 H new