USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 175:sc= 0 (180deg=-0.0203) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -154:sc= -0.324 (180deg=-1.46!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0107 USER MOD Single : A 9 GLN : amide:sc= -2.68! C(o=-2.7!,f=-5.7!) USER MOD Single : A 17 LYS NZ :NH3+ -108:sc= 0.799 (180deg=0.0291) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 151:sc= 0.00674 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= -1.98! (180deg=-2.41!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.278 X(o=-0.28,f=-0.068) USER MOD Single : A 35 ASN :FLIP amide:sc= 0 F(o=-0.74,f=0) USER MOD Single : A 40 TYR OH : rot 82:sc= 0.86 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0742 USER MOD Single : A 43 LYS NZ :NH3+ -164:sc= -0.0258 (180deg=-0.332) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.708 2.271 -13.793 1.00 0.00 N ATOM 2 CA MET A 1 -11.423 1.011 -13.113 1.00 0.00 C ATOM 3 C MET A 1 -11.417 1.199 -11.612 1.00 0.00 C ATOM 4 O MET A 1 -10.370 1.381 -10.979 1.00 0.00 O ATOM 5 CB MET A 1 -10.069 0.434 -13.609 1.00 0.00 C ATOM 6 CG MET A 1 -10.047 -1.084 -13.886 1.00 0.00 C ATOM 7 SD MET A 1 -8.896 -1.445 -15.223 1.00 0.00 S ATOM 8 CE MET A 1 -7.359 -1.157 -14.336 1.00 0.00 C ATOM 0 H1 MET A 1 -11.707 2.118 -14.822 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.641 2.623 -13.496 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.980 2.971 -13.546 1.00 0.00 H new ATOM 0 HA MET A 1 -12.211 0.298 -13.353 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.787 0.955 -14.524 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.305 0.660 -12.865 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.753 -1.623 -12.985 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.046 -1.429 -14.151 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.516 -1.417 -14.976 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.292 -0.106 -14.056 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.336 -1.774 -13.438 1.00 0.00 H new ATOM 20 N LYS A 2 -12.597 1.185 -11.020 1.00 0.00 N ATOM 21 CA LYS A 2 -12.762 1.468 -9.596 1.00 0.00 C ATOM 22 C LYS A 2 -13.879 0.630 -9.014 1.00 0.00 C ATOM 23 O LYS A 2 -14.843 0.271 -9.703 1.00 0.00 O ATOM 24 CB LYS A 2 -13.024 2.989 -9.407 1.00 0.00 C ATOM 25 CG LYS A 2 -13.385 3.395 -7.956 1.00 0.00 C ATOM 26 CD LYS A 2 -12.224 3.967 -7.138 1.00 0.00 C ATOM 27 CE LYS A 2 -12.742 4.406 -5.762 1.00 0.00 C ATOM 28 NZ LYS A 2 -13.953 5.228 -5.933 1.00 0.00 N ATOM 0 H LYS A 2 -13.469 0.978 -11.506 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.851 1.203 -9.059 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.136 3.541 -9.717 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.835 3.292 -10.070 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.185 4.134 -7.990 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.780 2.521 -7.437 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.441 3.217 -7.023 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.779 4.815 -7.659 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.966 3.532 -5.150 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.975 4.975 -5.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.055 5.869 -5.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.873 5.786 -6.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.787 4.609 -5.992 1.00 0.00 H new ATOM 42 N LEU A 3 -13.753 0.273 -7.750 1.00 0.00 N ATOM 43 CA LEU A 3 -14.673 -0.642 -7.079 1.00 0.00 C ATOM 44 C LEU A 3 -14.454 -2.093 -7.461 1.00 0.00 C ATOM 45 O LEU A 3 -15.136 -2.984 -6.927 1.00 0.00 O ATOM 46 CB LEU A 3 -16.150 -0.231 -7.357 1.00 0.00 C ATOM 47 CG LEU A 3 -16.963 -1.049 -8.398 1.00 0.00 C ATOM 48 CD1 LEU A 3 -17.663 -2.235 -7.718 1.00 0.00 C ATOM 49 CD2 LEU A 3 -18.005 -0.197 -9.142 1.00 0.00 C ATOM 0 H LEU A 3 -13.002 0.611 -7.148 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.465 -0.562 -6.012 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.689 -0.270 -6.410 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.149 0.810 -7.680 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.247 -1.411 -9.136 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.228 -2.798 -8.460 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.917 -2.885 -7.261 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.342 -1.865 -6.949 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.542 -0.821 -9.856 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.710 0.224 -8.425 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.502 0.611 -9.673 1.00 0.00 H new ATOM 61 N LEU A 4 -13.510 -2.374 -8.336 1.00 0.00 N ATOM 62 CA LEU A 4 -13.299 -3.697 -8.928 1.00 0.00 C ATOM 63 C LEU A 4 -13.658 -4.831 -7.991 1.00 0.00 C ATOM 64 O LEU A 4 -14.574 -5.629 -8.249 1.00 0.00 O ATOM 65 CB LEU A 4 -11.825 -3.855 -9.419 1.00 0.00 C ATOM 66 CG LEU A 4 -10.852 -2.640 -9.372 1.00 0.00 C ATOM 67 CD1 LEU A 4 -11.302 -1.567 -10.375 1.00 0.00 C ATOM 68 CD2 LEU A 4 -10.714 -2.026 -7.968 1.00 0.00 C ATOM 0 H LEU A 4 -12.846 -1.676 -8.670 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.976 -3.761 -9.780 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.373 -4.655 -8.833 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.863 -4.199 -10.452 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.867 -3.018 -9.645 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.616 -0.721 -10.335 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.303 -1.987 -11.381 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.307 -1.231 -10.122 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.022 -1.185 -8.005 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.689 -1.679 -7.625 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.333 -2.779 -7.278 1.00 0.00 H new ATOM 80 N SER A 5 -12.966 -4.912 -6.870 1.00 0.00 N ATOM 81 CA SER A 5 -13.192 -5.975 -5.895 1.00 0.00 C ATOM 82 C SER A 5 -12.964 -5.480 -4.486 1.00 0.00 C ATOM 83 O SER A 5 -12.593 -4.323 -4.252 1.00 0.00 O ATOM 84 CB SER A 5 -12.311 -7.210 -6.211 1.00 0.00 C ATOM 85 OG SER A 5 -13.063 -8.316 -6.723 1.00 0.00 O ATOM 0 H SER A 5 -12.236 -4.251 -6.606 1.00 0.00 H new ATOM 0 HA SER A 5 -14.235 -6.284 -5.968 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.548 -6.929 -6.937 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.790 -7.520 -5.305 1.00 0.00 H new ATOM 0 HG SER A 5 -12.459 -9.066 -6.906 1.00 0.00 H new ATOM 91 N SER A 6 -13.172 -6.357 -3.520 1.00 0.00 N ATOM 92 CA SER A 6 -12.834 -6.071 -2.126 1.00 0.00 C ATOM 93 C SER A 6 -11.330 -5.893 -1.953 1.00 0.00 C ATOM 94 O SER A 6 -10.632 -5.655 -2.966 1.00 0.00 O ATOM 95 CB SER A 6 -13.425 -7.163 -1.197 1.00 0.00 C ATOM 96 OG SER A 6 -12.585 -8.317 -1.087 1.00 0.00 O ATOM 0 H SER A 6 -13.576 -7.281 -3.671 1.00 0.00 H new ATOM 0 HA SER A 6 -13.287 -5.123 -1.835 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.585 -6.741 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.401 -7.466 -1.576 1.00 0.00 H new ATOM 0 HG SER A 6 -13.004 -8.971 -0.490 1.00 0.00 H new ATOM 102 N ILE A 7 -10.822 -6.055 -0.732 1.00 0.00 N ATOM 103 CA ILE A 7 -9.407 -5.699 -0.521 1.00 0.00 C ATOM 104 C ILE A 7 -9.142 -4.331 -1.141 1.00 0.00 C ATOM 105 O ILE A 7 -8.561 -4.150 -2.217 1.00 0.00 O ATOM 106 CB ILE A 7 -8.466 -6.872 -1.038 1.00 0.00 C ATOM 107 CG1 ILE A 7 -7.364 -7.321 -0.019 1.00 0.00 C ATOM 108 CG2 ILE A 7 -7.746 -6.598 -2.400 1.00 0.00 C ATOM 109 CD1 ILE A 7 -6.818 -8.751 -0.208 1.00 0.00 C ATOM 0 H ILE A 7 -11.324 -6.407 0.083 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.172 -5.599 0.539 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.195 -7.671 -1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.530 -6.622 -0.084 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.772 -7.238 0.988 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.129 -7.457 -2.665 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.491 -6.432 -3.178 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.116 -5.714 -2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.062 -8.955 0.550 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.633 -9.468 -0.110 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.372 -8.842 -1.198 1.00 0.00 H new ATOM 121 N GLU A 8 -9.630 -3.311 -0.441 1.00 0.00 N ATOM 122 CA GLU A 8 -9.332 -1.927 -0.816 1.00 0.00 C ATOM 123 C GLU A 8 -8.191 -1.345 -0.015 1.00 0.00 C ATOM 124 O GLU A 8 -8.114 -0.124 0.204 1.00 0.00 O ATOM 125 CB GLU A 8 -10.627 -1.085 -0.634 1.00 0.00 C ATOM 126 CG GLU A 8 -11.290 -0.484 -1.917 1.00 0.00 C ATOM 127 CD GLU A 8 -10.497 -0.508 -3.226 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.511 0.019 -3.358 1.00 0.00 O ATOM 129 OE2 GLU A 8 -11.097 -1.224 -4.217 1.00 0.00 O ATOM 0 H GLU A 8 -10.227 -3.411 0.380 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.008 -1.906 -1.857 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.367 -1.711 -0.136 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.399 -0.262 0.043 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.227 -1.015 -2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.546 0.554 -1.703 1.00 0.00 H new ATOM 136 N GLN A 9 -7.293 -2.188 0.457 1.00 0.00 N ATOM 137 CA GLN A 9 -6.054 -1.729 1.080 1.00 0.00 C ATOM 138 C GLN A 9 -5.268 -0.859 0.125 1.00 0.00 C ATOM 139 O GLN A 9 -5.603 -0.735 -1.064 1.00 0.00 O ATOM 140 CB GLN A 9 -5.234 -2.963 1.515 1.00 0.00 C ATOM 141 CG GLN A 9 -3.734 -2.990 1.067 1.00 0.00 C ATOM 142 CD GLN A 9 -2.649 -3.215 2.127 1.00 0.00 C ATOM 143 OE1 GLN A 9 -2.686 -2.627 3.198 1.00 0.00 O ATOM 144 NE2 GLN A 9 -1.680 -4.066 1.907 1.00 0.00 N ATOM 0 H GLN A 9 -7.394 -3.202 0.423 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.283 -1.122 1.956 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.268 -3.031 2.602 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.724 -3.855 1.125 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.628 -3.773 0.316 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.520 -2.042 0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.632 -4.566 1.019 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.972 -4.229 2.623 1.00 0.00 H new ATOM 153 N ALA A 10 -4.192 -0.270 0.612 1.00 0.00 N ATOM 154 CA ALA A 10 -3.265 0.468 -0.254 1.00 0.00 C ATOM 155 C ALA A 10 -2.126 1.038 0.558 1.00 0.00 C ATOM 156 O ALA A 10 -2.327 1.468 1.717 1.00 0.00 O ATOM 157 CB ALA A 10 -4.057 1.564 -0.989 1.00 0.00 C ATOM 0 H ALA A 10 -3.931 -0.283 1.598 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.819 -0.198 -0.993 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.385 2.125 -1.639 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.843 1.105 -1.589 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.505 2.240 -0.260 1.00 0.00 H new ATOM 163 N CYS A 11 -0.924 1.090 0.021 1.00 0.00 N ATOM 164 CA CYS A 11 0.265 1.469 0.783 1.00 0.00 C ATOM 165 C CYS A 11 0.336 2.964 0.987 1.00 0.00 C ATOM 166 O CYS A 11 -0.458 3.736 0.433 1.00 0.00 O ATOM 167 CB CYS A 11 1.496 0.899 0.042 1.00 0.00 C ATOM 168 SG CYS A 11 1.759 1.742 -1.530 1.00 0.00 S ATOM 0 H CYS A 11 -0.736 0.872 -0.957 1.00 0.00 H new ATOM 0 HA CYS A 11 0.230 1.049 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.382 1.006 0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.356 -0.168 -0.133 1.00 0.00 H new ATOM 173 N ASP A 12 1.306 3.401 1.768 1.00 0.00 N ATOM 174 CA ASP A 12 1.492 4.820 2.062 1.00 0.00 C ATOM 175 C ASP A 12 1.884 5.578 0.815 1.00 0.00 C ATOM 176 O ASP A 12 1.310 6.623 0.485 1.00 0.00 O ATOM 177 CB ASP A 12 2.531 5.004 3.199 1.00 0.00 C ATOM 178 CG ASP A 12 2.311 6.189 4.149 1.00 0.00 C ATOM 179 OD1 ASP A 12 1.077 6.175 4.737 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.084 6.988 4.329 1.00 0.00 O ATOM 0 H ASP A 12 1.988 2.790 2.218 1.00 0.00 H new ATOM 0 HA ASP A 12 0.545 5.234 2.409 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.550 4.091 3.793 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.516 5.110 2.745 1.00 0.00 H new ATOM 185 N ILE A 13 2.888 5.085 0.113 1.00 0.00 N ATOM 186 CA ILE A 13 3.455 5.770 -1.046 1.00 0.00 C ATOM 187 C ILE A 13 2.427 6.076 -2.111 1.00 0.00 C ATOM 188 O ILE A 13 2.587 7.004 -2.913 1.00 0.00 O ATOM 189 CB ILE A 13 4.655 4.939 -1.667 1.00 0.00 C ATOM 190 CG1 ILE A 13 6.025 5.191 -0.958 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.851 5.193 -3.193 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.407 6.685 -0.866 1.00 0.00 C ATOM 0 H ILE A 13 3.338 4.195 0.327 1.00 0.00 H new ATOM 0 HA ILE A 13 3.832 6.725 -0.680 1.00 0.00 H new ATOM 0 HB ILE A 13 4.355 3.904 -1.504 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.987 4.772 0.047 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.807 4.657 -1.497 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.687 4.595 -3.557 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.944 4.912 -3.728 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.059 6.249 -3.362 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.369 6.784 -0.363 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.478 7.105 -1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.645 7.221 -0.301 1.00 0.00 H new ATOM 204 N CYS A 14 1.398 5.254 -2.192 1.00 0.00 N ATOM 205 CA CYS A 14 0.330 5.443 -3.169 1.00 0.00 C ATOM 206 C CYS A 14 -0.614 6.534 -2.705 1.00 0.00 C ATOM 207 O CYS A 14 -1.240 7.263 -3.484 1.00 0.00 O ATOM 208 CB CYS A 14 -0.367 4.091 -3.415 1.00 0.00 C ATOM 209 SG CYS A 14 0.565 3.115 -4.630 1.00 0.00 S ATOM 0 H CYS A 14 1.274 4.440 -1.589 1.00 0.00 H new ATOM 0 HA CYS A 14 0.732 5.779 -4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.446 3.539 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.383 4.257 -3.774 1.00 0.00 H new ATOM 214 N ARG A 15 -0.762 6.638 -1.395 1.00 0.00 N ATOM 215 CA ARG A 15 -1.473 7.761 -0.790 1.00 0.00 C ATOM 216 C ARG A 15 -0.953 9.084 -1.299 1.00 0.00 C ATOM 217 O ARG A 15 -1.633 9.860 -1.990 1.00 0.00 O ATOM 218 CB ARG A 15 -1.345 7.659 0.756 1.00 0.00 C ATOM 219 CG ARG A 15 -2.619 7.156 1.485 1.00 0.00 C ATOM 220 CD ARG A 15 -2.441 5.760 2.096 1.00 0.00 C ATOM 221 NE ARG A 15 -2.231 5.909 3.559 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.189 6.055 4.464 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.459 6.092 4.187 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.832 6.165 5.694 1.00 0.00 N ATOM 0 H ARG A 15 -0.400 5.959 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.525 7.713 -1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.519 6.989 0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.082 8.641 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.884 7.861 2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.451 7.136 0.781 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.320 5.146 1.900 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.590 5.253 1.641 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.268 5.898 3.896 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.773 6.006 3.220 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.141 6.207 4.936 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.843 6.138 5.942 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.538 6.279 6.422 1.00 0.00 H new ATOM 238 N LEU A 16 0.308 9.359 -1.021 1.00 0.00 N ATOM 239 CA LEU A 16 0.932 10.664 -1.217 1.00 0.00 C ATOM 240 C LEU A 16 1.018 11.001 -2.687 1.00 0.00 C ATOM 241 O LEU A 16 0.609 12.074 -3.146 1.00 0.00 O ATOM 242 CB LEU A 16 2.347 10.691 -0.561 1.00 0.00 C ATOM 243 CG LEU A 16 2.425 10.655 0.990 1.00 0.00 C ATOM 244 CD1 LEU A 16 1.368 9.732 1.618 1.00 0.00 C ATOM 245 CD2 LEU A 16 3.827 10.216 1.437 1.00 0.00 C ATOM 0 H LEU A 16 0.949 8.663 -0.641 1.00 0.00 H new ATOM 0 HA LEU A 16 0.312 11.419 -0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.911 9.841 -0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.857 11.592 -0.902 1.00 0.00 H new ATOM 0 HG LEU A 16 2.220 11.667 1.340 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.471 9.747 2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.372 10.079 1.343 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.511 8.715 1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.871 10.194 2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.039 9.221 1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.567 10.921 1.058 1.00 0.00 H new ATOM 257 N LYS A 17 1.534 10.057 -3.457 1.00 0.00 N ATOM 258 CA LYS A 17 1.766 10.264 -4.884 1.00 0.00 C ATOM 259 C LYS A 17 0.478 10.220 -5.676 1.00 0.00 C ATOM 260 O LYS A 17 0.370 10.763 -6.783 1.00 0.00 O ATOM 261 CB LYS A 17 2.766 9.195 -5.406 1.00 0.00 C ATOM 262 CG LYS A 17 4.069 9.115 -4.572 1.00 0.00 C ATOM 263 CD LYS A 17 4.838 10.434 -4.447 1.00 0.00 C ATOM 264 CE LYS A 17 6.279 10.225 -4.931 1.00 0.00 C ATOM 265 NZ LYS A 17 6.988 9.340 -3.990 1.00 0.00 N ATOM 0 H LYS A 17 1.803 9.133 -3.119 1.00 0.00 H new ATOM 0 HA LYS A 17 2.191 11.258 -5.020 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.279 8.220 -5.401 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.019 9.420 -6.442 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.821 8.760 -3.572 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.725 8.370 -5.022 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.352 11.210 -5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.835 10.774 -3.411 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.279 9.787 -5.929 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.793 11.184 -5.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.679 9.895 -3.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.303 8.905 -3.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.484 8.595 -4.520 1.00 0.00 H new ATOM 279 N LYS A 18 -0.531 9.595 -5.101 1.00 0.00 N ATOM 280 CA LYS A 18 -1.766 9.295 -5.819 1.00 0.00 C ATOM 281 C LYS A 18 -1.458 8.441 -7.040 1.00 0.00 C ATOM 282 O LYS A 18 -1.498 8.873 -8.198 1.00 0.00 O ATOM 283 CB LYS A 18 -2.535 10.577 -6.231 1.00 0.00 C ATOM 284 CG LYS A 18 -3.482 11.090 -5.110 1.00 0.00 C ATOM 285 CD LYS A 18 -3.696 12.603 -5.054 1.00 0.00 C ATOM 286 CE LYS A 18 -3.324 13.115 -3.655 1.00 0.00 C ATOM 287 NZ LYS A 18 -3.563 14.567 -3.582 1.00 0.00 N ATOM 0 H LYS A 18 -0.524 9.281 -4.131 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.416 8.741 -5.141 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.820 11.360 -6.485 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.118 10.374 -7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.453 10.610 -5.234 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.085 10.763 -4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.085 13.097 -5.809 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.735 12.844 -5.278 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.916 12.600 -2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.277 12.897 -3.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.311 14.913 -2.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.980 15.051 -4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.568 14.763 -3.766 1.00 0.00 H new ATOM 301 N LEU A 19 -1.181 7.179 -6.776 1.00 0.00 N ATOM 302 CA LEU A 19 -1.016 6.151 -7.797 1.00 0.00 C ATOM 303 C LEU A 19 -1.994 5.013 -7.539 1.00 0.00 C ATOM 304 O LEU A 19 -2.749 4.987 -6.560 1.00 0.00 O ATOM 305 CB LEU A 19 0.435 5.595 -7.857 1.00 0.00 C ATOM 306 CG LEU A 19 1.677 6.527 -7.836 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.274 7.966 -8.180 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.417 6.501 -6.487 1.00 0.00 C ATOM 0 H LEU A 19 -1.061 6.827 -5.826 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.222 6.615 -8.761 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.543 4.909 -7.017 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.505 4.999 -8.767 1.00 0.00 H new ATOM 0 HG LEU A 19 2.365 6.147 -8.591 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.156 8.605 -8.161 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.829 7.991 -9.175 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.549 8.325 -7.449 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.276 7.171 -6.530 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.742 6.827 -5.696 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.758 5.487 -6.278 1.00 0.00 H new ATOM 320 N LYS A 20 -1.962 4.031 -8.422 1.00 0.00 N ATOM 321 CA LYS A 20 -2.689 2.781 -8.223 1.00 0.00 C ATOM 322 C LYS A 20 -1.840 1.778 -7.474 1.00 0.00 C ATOM 323 O LYS A 20 -0.600 1.869 -7.466 1.00 0.00 O ATOM 324 CB LYS A 20 -3.129 2.213 -9.600 1.00 0.00 C ATOM 325 CG LYS A 20 -4.092 3.151 -10.371 1.00 0.00 C ATOM 326 CD LYS A 20 -5.580 2.840 -10.186 1.00 0.00 C ATOM 327 CE LYS A 20 -6.304 3.021 -11.526 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.757 3.105 -11.292 1.00 0.00 N ATOM 0 H LYS A 20 -1.435 4.073 -9.295 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.576 2.978 -7.620 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.244 2.032 -10.210 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.615 1.249 -9.449 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.908 4.177 -10.053 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.854 3.099 -11.433 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.708 1.820 -9.825 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.011 3.501 -9.434 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.952 3.925 -12.023 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.079 2.185 -12.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.195 3.687 -12.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.168 2.150 -11.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.935 3.538 -10.363 1.00 0.00 H new ATOM 342 N CYS A 21 -2.471 0.798 -6.853 1.00 0.00 N ATOM 343 CA CYS A 21 -1.755 -0.156 -6.004 1.00 0.00 C ATOM 344 C CYS A 21 -2.238 -1.578 -6.174 1.00 0.00 C ATOM 345 O CYS A 21 -3.032 -2.088 -5.366 1.00 0.00 O ATOM 346 CB CYS A 21 -1.886 0.322 -4.540 1.00 0.00 C ATOM 347 SG CYS A 21 -0.623 -0.438 -3.496 1.00 0.00 S ATOM 0 H CYS A 21 -3.476 0.636 -6.916 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.707 -0.179 -6.303 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.793 1.407 -4.498 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.876 0.072 -4.159 1.00 0.00 H new ATOM 352 N SER A 22 -1.815 -2.240 -7.233 1.00 0.00 N ATOM 353 CA SER A 22 -2.007 -3.680 -7.395 1.00 0.00 C ATOM 354 C SER A 22 -1.805 -4.454 -6.106 1.00 0.00 C ATOM 355 O SER A 22 -2.379 -5.542 -5.921 1.00 0.00 O ATOM 356 CB SER A 22 -1.089 -4.222 -8.520 1.00 0.00 C ATOM 357 OG SER A 22 0.220 -3.644 -8.497 1.00 0.00 O ATOM 0 H SER A 22 -1.326 -1.799 -8.012 1.00 0.00 H new ATOM 0 HA SER A 22 -3.048 -3.832 -7.680 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.005 -5.304 -8.423 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.552 -4.023 -9.487 1.00 0.00 H new ATOM 0 HG SER A 22 0.757 -4.021 -9.225 1.00 0.00 H new ATOM 363 N LYS A 23 -0.973 -3.960 -5.213 1.00 0.00 N ATOM 364 CA LYS A 23 -0.828 -4.460 -3.849 1.00 0.00 C ATOM 365 C LYS A 23 0.174 -5.581 -3.717 1.00 0.00 C ATOM 366 O LYS A 23 0.240 -6.223 -2.638 1.00 0.00 O ATOM 367 CB LYS A 23 -2.216 -4.907 -3.302 1.00 0.00 C ATOM 368 CG LYS A 23 -3.232 -3.748 -3.143 1.00 0.00 C ATOM 369 CD LYS A 23 -4.701 -4.182 -3.124 1.00 0.00 C ATOM 370 CE LYS A 23 -5.579 -2.994 -2.709 1.00 0.00 C ATOM 371 NZ LYS A 23 -6.211 -2.406 -3.903 1.00 0.00 N ATOM 0 H LYS A 23 -0.356 -3.174 -5.417 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.436 -3.635 -3.254 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.636 -5.656 -3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.076 -5.389 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.013 -3.215 -2.218 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.087 -3.041 -3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.998 -4.541 -4.109 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.838 -5.010 -2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.343 -3.322 -2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.976 -2.244 -2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.806 -1.601 -3.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.474 -2.078 -4.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.800 -3.123 -4.373 1.00 0.00 H new ATOM 385 N GLU A 24 0.936 -5.895 -4.746 1.00 0.00 N ATOM 386 CA GLU A 24 2.066 -6.811 -4.605 1.00 0.00 C ATOM 387 C GLU A 24 2.884 -6.447 -3.383 1.00 0.00 C ATOM 388 O GLU A 24 2.897 -5.298 -2.932 1.00 0.00 O ATOM 389 CB GLU A 24 2.966 -6.821 -5.874 1.00 0.00 C ATOM 390 CG GLU A 24 3.177 -5.494 -6.678 1.00 0.00 C ATOM 391 CD GLU A 24 4.187 -5.509 -7.827 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.487 -5.498 -7.410 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.891 -5.529 -8.913 1.00 0.00 O ATOM 0 H GLU A 24 0.799 -5.534 -5.690 1.00 0.00 H new ATOM 0 HA GLU A 24 1.663 -7.816 -4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.950 -7.182 -5.574 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.553 -7.558 -6.562 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.212 -5.192 -7.084 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.483 -4.721 -5.973 1.00 0.00 H new ATOM 400 N LYS A 25 3.614 -7.418 -2.871 1.00 0.00 N ATOM 401 CA LYS A 25 4.260 -7.291 -1.567 1.00 0.00 C ATOM 402 C LYS A 25 5.673 -7.827 -1.580 1.00 0.00 C ATOM 403 O LYS A 25 6.033 -8.695 -2.391 1.00 0.00 O ATOM 404 CB LYS A 25 3.404 -8.035 -0.503 1.00 0.00 C ATOM 405 CG LYS A 25 2.067 -7.321 -0.178 1.00 0.00 C ATOM 406 CD LYS A 25 1.348 -7.838 1.071 1.00 0.00 C ATOM 407 CE LYS A 25 0.256 -8.833 0.653 1.00 0.00 C ATOM 408 NZ LYS A 25 -1.069 -8.251 0.929 1.00 0.00 N ATOM 0 H LYS A 25 3.779 -8.311 -3.336 1.00 0.00 H new ATOM 0 HA LYS A 25 4.326 -6.232 -1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.192 -9.043 -0.859 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.985 -8.136 0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.262 -6.256 -0.053 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.399 -7.425 -1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.060 -8.321 1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.907 -7.007 1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.349 -9.067 -0.408 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.374 -9.770 1.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.810 -8.924 0.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.155 -8.049 1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.180 -7.368 0.390 1.00 0.00 H new ATOM 422 N PRO A 26 6.493 -7.324 -0.679 1.00 0.00 N ATOM 423 CA PRO A 26 6.188 -6.213 0.329 1.00 0.00 C ATOM 424 C PRO A 26 5.895 -4.851 -0.264 1.00 0.00 C ATOM 425 O PRO A 26 5.026 -4.111 0.231 1.00 0.00 O ATOM 426 CB PRO A 26 7.425 -6.085 1.208 1.00 0.00 C ATOM 427 CG PRO A 26 8.533 -6.503 0.220 1.00 0.00 C ATOM 428 CD PRO A 26 7.906 -7.731 -0.457 1.00 0.00 C ATOM 0 HA PRO A 26 5.278 -6.500 0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.564 -5.069 1.578 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.381 -6.739 2.079 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.761 -5.714 -0.496 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.464 -6.749 0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.406 -7.971 -1.395 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.974 -8.616 0.176 1.00 0.00 H new ATOM 436 N LYS A 27 6.619 -4.458 -1.292 1.00 0.00 N ATOM 437 CA LYS A 27 6.334 -3.238 -2.044 1.00 0.00 C ATOM 438 C LYS A 27 5.662 -3.575 -3.353 1.00 0.00 C ATOM 439 O LYS A 27 5.968 -4.597 -3.989 1.00 0.00 O ATOM 440 CB LYS A 27 7.660 -2.459 -2.279 1.00 0.00 C ATOM 441 CG LYS A 27 8.868 -3.063 -1.520 1.00 0.00 C ATOM 442 CD LYS A 27 8.987 -2.637 -0.054 1.00 0.00 C ATOM 443 CE LYS A 27 10.175 -1.679 0.105 1.00 0.00 C ATOM 444 NZ LYS A 27 10.771 -1.406 -1.215 1.00 0.00 N ATOM 0 H LYS A 27 7.428 -4.974 -1.637 1.00 0.00 H new ATOM 0 HA LYS A 27 5.652 -2.607 -1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.881 -2.445 -3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.525 -1.423 -1.967 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.799 -4.150 -1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.783 -2.781 -2.041 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.067 -2.150 0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.125 -3.513 0.580 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.845 -0.748 0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.921 -2.116 0.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.473 -0.644 -1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.235 -2.266 -1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.025 -1.115 -1.879 1.00 0.00 H new ATOM 458 N CYS A 28 4.714 -2.751 -3.756 1.00 0.00 N ATOM 459 CA CYS A 28 4.133 -2.864 -5.087 1.00 0.00 C ATOM 460 C CYS A 28 5.224 -2.826 -6.136 1.00 0.00 C ATOM 461 O CYS A 28 6.429 -2.730 -5.849 1.00 0.00 O ATOM 462 CB CYS A 28 3.104 -1.731 -5.326 1.00 0.00 C ATOM 463 SG CYS A 28 3.606 -0.107 -4.712 1.00 0.00 S ATOM 0 H CYS A 28 4.329 -1.998 -3.186 1.00 0.00 H new ATOM 0 HA CYS A 28 3.612 -3.818 -5.163 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.911 -1.655 -6.396 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.163 -2.008 -4.851 1.00 0.00 H new ATOM 468 N ALA A 29 4.806 -2.835 -7.389 1.00 0.00 N ATOM 469 CA ALA A 29 5.726 -2.625 -8.502 1.00 0.00 C ATOM 470 C ALA A 29 6.523 -1.351 -8.285 1.00 0.00 C ATOM 471 O ALA A 29 7.752 -1.308 -8.416 1.00 0.00 O ATOM 472 CB ALA A 29 4.885 -2.557 -9.787 1.00 0.00 C ATOM 0 H ALA A 29 3.836 -2.985 -7.666 1.00 0.00 H new ATOM 0 HA ALA A 29 6.446 -3.440 -8.579 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.541 -2.400 -10.643 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.339 -3.492 -9.914 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.178 -1.731 -9.716 1.00 0.00 H new ATOM 478 N LYS A 30 5.804 -0.288 -7.970 1.00 0.00 N ATOM 479 CA LYS A 30 6.379 1.055 -7.982 1.00 0.00 C ATOM 480 C LYS A 30 7.338 1.400 -6.870 1.00 0.00 C ATOM 481 O LYS A 30 8.377 2.083 -7.149 1.00 0.00 O ATOM 482 CB LYS A 30 5.215 2.100 -8.009 1.00 0.00 C ATOM 483 CG LYS A 30 5.780 3.500 -8.428 1.00 0.00 C ATOM 484 CD LYS A 30 5.309 4.064 -9.766 1.00 0.00 C ATOM 485 CE LYS A 30 3.938 4.731 -9.607 1.00 0.00 C ATOM 486 NZ LYS A 30 2.979 4.113 -10.538 1.00 0.00 N ATOM 0 H LYS A 30 4.820 -0.324 -7.702 1.00 0.00 H new ATOM 0 HA LYS A 30 6.997 1.083 -8.879 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.443 1.783 -8.710 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.747 2.164 -7.027 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.522 4.217 -7.648 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.868 3.433 -8.452 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.033 4.789 -10.138 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.249 3.265 -10.505 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.586 4.623 -8.581 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.017 5.800 -9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.049 4.566 -10.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.313 4.238 -11.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.896 3.098 -10.328 1.00 0.00 H new ATOM 500 N CYS A 31 7.078 1.083 -5.619 1.00 0.00 N ATOM 501 CA CYS A 31 8.068 1.318 -4.556 1.00 0.00 C ATOM 502 C CYS A 31 9.339 0.574 -4.919 1.00 0.00 C ATOM 503 O CYS A 31 10.450 1.103 -4.821 1.00 0.00 O ATOM 504 CB CYS A 31 7.474 0.958 -3.181 1.00 0.00 C ATOM 505 SG CYS A 31 5.955 1.898 -2.887 1.00 0.00 S ATOM 0 H CYS A 31 6.203 0.666 -5.302 1.00 0.00 H new ATOM 0 HA CYS A 31 8.331 2.373 -4.474 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.263 -0.110 -3.137 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.200 1.172 -2.396 1.00 0.00 H new ATOM 510 N LEU A 32 9.167 -0.628 -5.436 1.00 0.00 N ATOM 511 CA LEU A 32 10.317 -1.451 -5.819 1.00 0.00 C ATOM 512 C LEU A 32 11.148 -0.757 -6.880 1.00 0.00 C ATOM 513 O LEU A 32 12.382 -0.845 -6.906 1.00 0.00 O ATOM 514 CB LEU A 32 9.840 -2.854 -6.287 1.00 0.00 C ATOM 515 CG LEU A 32 10.910 -3.927 -6.624 1.00 0.00 C ATOM 516 CD1 LEU A 32 11.704 -3.510 -7.869 1.00 0.00 C ATOM 517 CD2 LEU A 32 11.878 -4.185 -5.457 1.00 0.00 C ATOM 0 H LEU A 32 8.258 -1.059 -5.602 1.00 0.00 H new ATOM 0 HA LEU A 32 10.957 -1.588 -4.948 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.196 -3.262 -5.508 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.220 -2.715 -7.173 1.00 0.00 H new ATOM 0 HG LEU A 32 10.375 -4.857 -6.816 1.00 0.00 H new ATOM 0 HD11 LEU A 32 12.451 -4.270 -8.095 1.00 0.00 H new ATOM 0 HD12 LEU A 32 11.025 -3.405 -8.715 1.00 0.00 H new ATOM 0 HD13 LEU A 32 12.200 -2.558 -7.682 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.605 -4.944 -5.748 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.399 -3.261 -5.205 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.317 -4.533 -4.589 1.00 0.00 H new ATOM 529 N LYS A 33 10.476 -0.013 -7.737 1.00 0.00 N ATOM 530 CA LYS A 33 11.137 0.639 -8.871 1.00 0.00 C ATOM 531 C LYS A 33 11.933 1.856 -8.441 1.00 0.00 C ATOM 532 O LYS A 33 12.948 2.227 -9.045 1.00 0.00 O ATOM 533 CB LYS A 33 10.079 1.032 -9.937 1.00 0.00 C ATOM 534 CG LYS A 33 9.502 -0.181 -10.709 1.00 0.00 C ATOM 535 CD LYS A 33 10.538 -1.090 -11.378 1.00 0.00 C ATOM 536 CE LYS A 33 11.013 -0.446 -12.687 1.00 0.00 C ATOM 537 NZ LYS A 33 12.426 -0.049 -12.554 1.00 0.00 N ATOM 0 H LYS A 33 9.473 0.160 -7.677 1.00 0.00 H new ATOM 0 HA LYS A 33 11.843 -0.071 -9.302 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.263 1.564 -9.449 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.530 1.724 -10.648 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.910 -0.781 -10.018 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.820 0.189 -11.475 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.385 -1.248 -10.710 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.103 -2.069 -11.579 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.897 -1.148 -13.513 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.400 0.425 -12.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.749 0.388 -13.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.523 0.635 -11.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.005 -0.889 -12.351 1.00 0.00 H new ATOM 551 N ASN A 34 11.495 2.480 -7.366 1.00 0.00 N ATOM 552 CA ASN A 34 12.137 3.670 -6.815 1.00 0.00 C ATOM 553 C ASN A 34 12.762 3.390 -5.468 1.00 0.00 C ATOM 554 O ASN A 34 13.204 4.315 -4.765 1.00 0.00 O ATOM 555 CB ASN A 34 11.079 4.810 -6.703 1.00 0.00 C ATOM 556 CG ASN A 34 10.920 5.727 -7.920 1.00 0.00 C ATOM 557 OD1 ASN A 34 11.860 6.358 -8.384 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.751 5.826 -8.494 1.00 0.00 N ATOM 0 H ASN A 34 10.675 2.177 -6.840 1.00 0.00 H new ATOM 0 HA ASN A 34 12.941 3.977 -7.484 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.111 4.356 -6.491 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.336 5.428 -5.843 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.634 6.421 -9.314 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.955 5.308 -8.122 1.00 0.00 H new ATOM 565 N ASN A 35 12.855 2.130 -5.087 1.00 0.00 N ATOM 566 CA ASN A 35 13.281 1.740 -3.743 1.00 0.00 C ATOM 567 C ASN A 35 12.652 2.612 -2.679 1.00 0.00 C ATOM 568 O ASN A 35 13.256 3.573 -2.176 1.00 0.00 O ATOM 569 CB ASN A 35 14.835 1.815 -3.662 1.00 0.00 C ATOM 570 CG ASN A 35 15.547 0.824 -2.735 1.00 0.00 C ATOM 571 OD1 ASN A 35 14.824 0.077 -1.947 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.765 0.727 -2.697 1.00 0.00 N flip ATOM 0 H ASN A 35 12.638 1.342 -5.697 1.00 0.00 H new ATOM 0 HA ASN A 35 12.948 0.719 -3.556 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.231 1.677 -4.668 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.107 2.823 -3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.342 1.305 -3.308 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.204 0.068 -2.054 1.00 0.00 H new ATOM 579 N TRP A 36 11.438 2.285 -2.285 1.00 0.00 N ATOM 580 CA TRP A 36 10.626 3.112 -1.392 1.00 0.00 C ATOM 581 C TRP A 36 10.163 2.309 -0.199 1.00 0.00 C ATOM 582 O TRP A 36 10.410 1.100 -0.086 1.00 0.00 O ATOM 583 CB TRP A 36 9.400 3.632 -2.192 1.00 0.00 C ATOM 584 CG TRP A 36 9.674 4.857 -3.071 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.778 5.726 -2.961 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.905 5.346 -4.105 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.707 6.772 -3.902 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.535 6.517 -4.597 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.711 4.862 -4.699 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.939 7.246 -5.649 1.00 0.00 C ATOM 591 CZ3 TRP A 36 7.147 5.598 -5.741 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.761 6.761 -6.224 1.00 0.00 C ATOM 0 H TRP A 36 10.973 1.425 -2.577 1.00 0.00 H new ATOM 0 HA TRP A 36 11.220 3.949 -1.024 1.00 0.00 H new ATOM 0 HB2 TRP A 36 9.029 2.825 -2.824 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.604 3.878 -1.489 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.578 5.605 -2.245 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.365 7.539 -4.040 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.251 3.948 -4.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.386 8.163 -6.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.220 5.265 -6.184 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.317 7.291 -7.054 1.00 0.00 H new ATOM 603 N GLU A 37 9.495 2.972 0.724 1.00 0.00 N ATOM 604 CA GLU A 37 9.068 2.343 1.971 1.00 0.00 C ATOM 605 C GLU A 37 7.584 2.058 1.951 1.00 0.00 C ATOM 606 O GLU A 37 6.806 2.569 2.765 1.00 0.00 O ATOM 607 CB GLU A 37 9.463 3.285 3.143 1.00 0.00 C ATOM 608 CG GLU A 37 9.163 2.796 4.597 1.00 0.00 C ATOM 609 CD GLU A 37 9.926 1.582 5.134 1.00 0.00 C ATOM 610 OE1 GLU A 37 10.239 0.751 4.251 1.00 0.00 O ATOM 611 OE2 GLU A 37 10.202 1.440 6.318 1.00 0.00 O ATOM 0 H GLU A 37 9.232 3.954 0.638 1.00 0.00 H new ATOM 0 HA GLU A 37 9.562 1.380 2.100 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.532 3.483 3.069 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.952 4.236 2.996 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.351 3.631 5.272 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.098 2.571 4.657 1.00 0.00 H new ATOM 618 N CYS A 38 7.164 1.262 0.985 1.00 0.00 N ATOM 619 CA CYS A 38 5.802 0.745 0.907 1.00 0.00 C ATOM 620 C CYS A 38 5.296 0.285 2.256 1.00 0.00 C ATOM 621 O CYS A 38 5.523 -0.850 2.693 1.00 0.00 O ATOM 622 CB CYS A 38 5.767 -0.391 -0.135 1.00 0.00 C ATOM 623 SG CYS A 38 4.056 -0.827 -0.520 1.00 0.00 S ATOM 0 H CYS A 38 7.763 0.950 0.221 1.00 0.00 H new ATOM 0 HA CYS A 38 5.131 1.544 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.284 -0.079 -1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.295 -1.264 0.249 1.00 0.00 H new ATOM 628 N ARG A 39 4.574 1.163 2.931 1.00 0.00 N ATOM 629 CA ARG A 39 3.986 0.861 4.235 1.00 0.00 C ATOM 630 C ARG A 39 2.472 0.883 4.228 1.00 0.00 C ATOM 631 O ARG A 39 1.841 1.944 4.315 1.00 0.00 O ATOM 632 CB ARG A 39 4.542 1.882 5.271 1.00 0.00 C ATOM 633 CG ARG A 39 5.132 1.263 6.565 1.00 0.00 C ATOM 634 CD ARG A 39 4.643 1.977 7.832 1.00 0.00 C ATOM 635 NE ARG A 39 5.774 2.755 8.398 1.00 0.00 N ATOM 636 CZ ARG A 39 6.266 3.878 7.893 1.00 0.00 C ATOM 637 NH1 ARG A 39 5.819 4.458 6.819 1.00 0.00 N ATOM 638 NH2 ARG A 39 7.252 4.425 8.512 1.00 0.00 N ATOM 0 H ARG A 39 4.376 2.106 2.595 1.00 0.00 H new ATOM 0 HA ARG A 39 4.266 -0.158 4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.316 2.479 4.788 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.740 2.565 5.549 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.859 0.209 6.617 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.220 1.309 6.523 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.808 2.638 7.597 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.280 1.251 8.560 1.00 0.00 H new ATOM 0 HE ARG A 39 6.209 2.395 9.247 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.038 4.049 6.306 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.249 5.322 6.490 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.626 3.994 9.358 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.660 5.290 8.157 1.00 0.00 H new ATOM 652 N TYR A 40 1.867 -0.290 4.201 1.00 0.00 N ATOM 653 CA TYR A 40 0.413 -0.409 4.279 1.00 0.00 C ATOM 654 C TYR A 40 -0.053 -0.724 5.684 1.00 0.00 C ATOM 655 O TYR A 40 -1.270 -0.708 5.959 1.00 0.00 O ATOM 656 CB TYR A 40 -0.132 -1.542 3.357 1.00 0.00 C ATOM 657 CG TYR A 40 0.731 -2.003 2.173 1.00 0.00 C ATOM 658 CD1 TYR A 40 1.723 -2.976 2.366 1.00 0.00 C ATOM 659 CD2 TYR A 40 0.269 -1.758 0.869 1.00 0.00 C ATOM 660 CE1 TYR A 40 2.244 -3.681 1.279 1.00 0.00 C ATOM 661 CE2 TYR A 40 0.798 -2.470 -0.215 1.00 0.00 C ATOM 662 CZ TYR A 40 1.950 -3.241 -0.018 1.00 0.00 C ATOM 663 OH TYR A 40 2.760 -3.560 -1.068 1.00 0.00 O ATOM 0 H TYR A 40 2.358 -1.181 4.125 1.00 0.00 H new ATOM 0 HA TYR A 40 0.030 0.559 3.957 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -0.328 -2.413 3.983 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.092 -1.212 2.959 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.086 -3.181 3.362 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.498 -1.017 0.702 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.864 -4.552 1.436 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.326 -2.425 -1.185 1.00 0.00 H new ATOM 0 HH TYR A 40 2.538 -4.458 -1.391 1.00 0.00 H new ATOM 673 N SER A 41 0.848 -1.047 6.590 1.00 0.00 N ATOM 674 CA SER A 41 0.496 -1.535 7.923 1.00 0.00 C ATOM 675 C SER A 41 -0.555 -0.686 8.603 1.00 0.00 C ATOM 676 O SER A 41 -1.526 -1.201 9.167 1.00 0.00 O ATOM 677 CB SER A 41 1.760 -1.663 8.816 1.00 0.00 C ATOM 678 OG SER A 41 2.860 -0.878 8.343 1.00 0.00 O ATOM 0 H SER A 41 1.853 -0.980 6.428 1.00 0.00 H new ATOM 0 HA SER A 41 0.058 -2.524 7.785 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.513 -1.357 9.832 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.061 -2.710 8.863 1.00 0.00 H new ATOM 0 HG SER A 41 3.627 -0.995 8.942 1.00 0.00 H new ATOM 684 N PRO A 42 -0.385 0.620 8.569 1.00 0.00 N ATOM 685 CA PRO A 42 -1.274 1.669 9.242 1.00 0.00 C ATOM 686 C PRO A 42 -2.745 1.556 8.913 1.00 0.00 C ATOM 687 O PRO A 42 -3.478 0.768 9.543 1.00 0.00 O ATOM 688 CB PRO A 42 -0.761 3.035 8.804 1.00 0.00 C ATOM 689 CG PRO A 42 0.073 2.722 7.552 1.00 0.00 C ATOM 690 CD PRO A 42 0.700 1.357 7.879 1.00 0.00 C ATOM 0 HA PRO A 42 -1.210 1.513 10.319 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.580 3.718 8.580 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.158 3.505 9.581 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.547 2.676 6.657 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.834 3.482 7.375 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.022 0.839 6.976 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.578 1.463 8.516 1.00 0.00 H new ATOM 698 N LYS A 43 -3.217 2.283 7.919 1.00 0.00 N ATOM 699 CA LYS A 43 -4.648 2.383 7.644 1.00 0.00 C ATOM 700 C LYS A 43 -4.904 2.551 6.166 1.00 0.00 C ATOM 701 O LYS A 43 -5.065 3.694 5.636 1.00 0.00 O ATOM 702 CB LYS A 43 -5.250 3.570 8.449 1.00 0.00 C ATOM 703 CG LYS A 43 -5.565 3.228 9.927 1.00 0.00 C ATOM 704 CD LYS A 43 -5.369 4.385 10.912 1.00 0.00 C ATOM 705 CE LYS A 43 -5.521 3.863 12.347 1.00 0.00 C ATOM 706 NZ LYS A 43 -6.895 3.370 12.548 1.00 0.00 N ATOM 707 OXT LYS A 43 -4.951 1.480 5.483 1.00 0.00 O ATOM 0 H LYS A 43 -2.630 2.819 7.280 1.00 0.00 H new ATOM 0 HA LYS A 43 -5.133 1.459 7.958 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -4.552 4.407 8.420 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.166 3.901 7.959 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.597 2.884 9.993 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.932 2.396 10.235 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.383 4.829 10.777 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.101 5.170 10.719 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.805 3.062 12.532 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.301 4.658 13.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.083 3.272 13.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.570 4.045 12.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -7.003 2.445 12.085 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.432 0.859 -3.781 1.00 0.00 CD HETATM 723 CD CD A 45 3.797 0.749 -2.447 1.00 0.00 CD