USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 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 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=-0.013) USER MOD Single : A 1 HIS N :NH3+ -113:sc= 0.117 (180deg=-0.026) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 173:sc= 0 (180deg=-0.119) USER MOD Single : A 11 ASN : amide:sc= -0.151 K(o=-0.15,f=-2.6!) USER MOD Single : A 12 THR OG1 : rot -170:sc=-0.00182 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -66:sc= 0.438 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.979 -11.567 -11.142 1.00 0.00 N ATOM 2 CA HIS A 1 0.591 -11.789 -10.761 1.00 0.00 C ATOM 3 C HIS A 1 0.497 -13.038 -9.917 1.00 0.00 C ATOM 4 O HIS A 1 1.406 -13.850 -9.973 1.00 0.00 O ATOM 5 CB HIS A 1 -0.289 -11.953 -12.026 1.00 0.00 C ATOM 6 CG HIS A 1 -0.327 -10.670 -12.815 1.00 0.00 C ATOM 7 ND1 HIS A 1 -1.000 -9.607 -12.434 1.00 0.00 N ATOM 8 CD2 HIS A 1 0.300 -10.427 -13.983 1.00 0.00 C ATOM 9 CE1 HIS A 1 -0.846 -8.660 -13.307 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.104 -9.069 -14.231 1.00 0.00 N ATOM 0 H1 HIS A 1 2.332 -10.705 -10.680 1.00 0.00 H new ATOM 0 H2 HIS A 1 2.555 -12.380 -10.845 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.042 -11.457 -12.174 1.00 0.00 H new ATOM 0 HA HIS A 1 0.236 -10.931 -10.190 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.105 -12.757 -12.648 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.300 -12.239 -11.738 1.00 0.00 H new ATOM 0 HD2 HIS A 1 0.933 -11.075 -14.572 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.287 -7.676 -13.247 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.174 -8.517 -15.043 1.00 0.00 H new ATOM 18 N ALA A 2 -0.599 -13.192 -9.138 1.00 0.00 N ATOM 19 CA ALA A 2 -0.801 -14.387 -8.317 1.00 0.00 C ATOM 20 C ALA A 2 -2.152 -14.971 -8.656 1.00 0.00 C ATOM 21 O ALA A 2 -2.905 -14.305 -9.350 1.00 0.00 O ATOM 22 CB ALA A 2 -0.743 -13.984 -6.822 1.00 0.00 C ATOM 0 H ALA A 2 -1.347 -12.503 -9.068 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.027 -15.130 -8.510 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.892 -14.867 -6.201 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.230 -13.545 -6.601 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.526 -13.255 -6.611 1.00 0.00 H new ATOM 28 N ASP A 3 -2.480 -16.202 -8.198 1.00 0.00 N ATOM 29 CA ASP A 3 -3.761 -16.802 -8.568 1.00 0.00 C ATOM 30 C ASP A 3 -4.147 -17.876 -7.574 1.00 0.00 C ATOM 31 O ASP A 3 -3.332 -18.761 -7.362 1.00 0.00 O ATOM 32 CB ASP A 3 -3.640 -17.420 -9.983 1.00 0.00 C ATOM 33 CG ASP A 3 -4.978 -17.944 -10.435 1.00 0.00 C ATOM 34 OD1 ASP A 3 -5.829 -17.111 -10.851 1.00 0.00 O ATOM 35 OD2 ASP A 3 -5.194 -19.185 -10.376 1.00 0.00 O ATOM 0 H ASP A 3 -1.891 -16.774 -7.593 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.532 -16.032 -8.564 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.278 -16.670 -10.686 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.908 -18.228 -9.974 1.00 0.00 H new ATOM 40 N GLY A 4 -5.357 -17.822 -6.965 1.00 0.00 N ATOM 41 CA GLY A 4 -5.766 -18.823 -5.981 1.00 0.00 C ATOM 42 C GLY A 4 -6.340 -18.126 -4.771 1.00 0.00 C ATOM 43 O GLY A 4 -6.155 -16.926 -4.642 1.00 0.00 O ATOM 0 H GLY A 4 -6.053 -17.098 -7.144 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.507 -19.494 -6.414 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.912 -19.435 -5.691 1.00 0.00 H new ATOM 47 N SER A 5 -7.046 -18.851 -3.873 1.00 0.00 N ATOM 48 CA SER A 5 -7.690 -18.175 -2.748 1.00 0.00 C ATOM 49 C SER A 5 -6.649 -17.527 -1.860 1.00 0.00 C ATOM 50 O SER A 5 -6.587 -16.308 -1.823 1.00 0.00 O ATOM 51 CB SER A 5 -8.624 -19.126 -1.948 1.00 0.00 C ATOM 52 OG SER A 5 -9.135 -18.477 -0.769 1.00 0.00 O ATOM 0 H SER A 5 -7.176 -19.862 -3.909 1.00 0.00 H new ATOM 0 HA SER A 5 -8.330 -17.390 -3.151 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.453 -19.444 -2.580 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.077 -20.025 -1.664 1.00 0.00 H new ATOM 0 HG SER A 5 -9.721 -19.095 -0.284 1.00 0.00 H new ATOM 58 N PHE A 6 -5.820 -18.316 -1.137 1.00 0.00 N ATOM 59 CA PHE A 6 -4.806 -17.725 -0.263 1.00 0.00 C ATOM 60 C PHE A 6 -3.589 -17.316 -1.062 1.00 0.00 C ATOM 61 O PHE A 6 -2.905 -16.400 -0.634 1.00 0.00 O ATOM 62 CB PHE A 6 -4.402 -18.679 0.893 1.00 0.00 C ATOM 63 CG PHE A 6 -3.782 -19.979 0.365 1.00 0.00 C ATOM 64 CD1 PHE A 6 -2.443 -20.003 -0.042 1.00 0.00 C ATOM 65 CD2 PHE A 6 -4.542 -21.151 0.284 1.00 0.00 C ATOM 66 CE1 PHE A 6 -1.886 -21.170 -0.565 1.00 0.00 C ATOM 67 CE2 PHE A 6 -3.983 -22.323 -0.232 1.00 0.00 C ATOM 68 CZ PHE A 6 -2.655 -22.331 -0.663 1.00 0.00 C ATOM 0 H PHE A 6 -5.838 -19.336 -1.146 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.248 -16.837 0.189 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.690 -18.176 1.548 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.280 -18.913 1.496 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.838 -19.113 0.049 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.568 -21.150 0.623 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.858 -21.175 -0.895 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.578 -23.222 -0.297 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.224 -23.233 -1.071 1.00 0.00 H new ATOM 78 N SER A 7 -3.286 -17.951 -2.219 1.00 0.00 N ATOM 79 CA SER A 7 -2.135 -17.511 -3.006 1.00 0.00 C ATOM 80 C SER A 7 -2.232 -16.031 -3.298 1.00 0.00 C ATOM 81 O SER A 7 -1.223 -15.350 -3.202 1.00 0.00 O ATOM 82 CB SER A 7 -2.017 -18.269 -4.352 1.00 0.00 C ATOM 83 OG SER A 7 -1.800 -19.674 -4.131 1.00 0.00 O ATOM 0 H SER A 7 -3.806 -18.738 -2.608 1.00 0.00 H new ATOM 0 HA SER A 7 -1.250 -17.727 -2.408 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.926 -18.125 -4.937 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.194 -17.857 -4.935 1.00 0.00 H new ATOM 0 HG SER A 7 -1.730 -20.134 -4.994 1.00 0.00 H new ATOM 89 N ASP A 8 -3.426 -15.497 -3.642 1.00 0.00 N ATOM 90 CA ASP A 8 -3.540 -14.050 -3.830 1.00 0.00 C ATOM 91 C ASP A 8 -3.099 -13.319 -2.581 1.00 0.00 C ATOM 92 O ASP A 8 -2.427 -12.307 -2.706 1.00 0.00 O ATOM 93 CB ASP A 8 -4.973 -13.600 -4.222 1.00 0.00 C ATOM 94 CG ASP A 8 -5.250 -13.924 -5.670 1.00 0.00 C ATOM 95 OD1 ASP A 8 -4.940 -15.068 -6.097 1.00 0.00 O ATOM 96 OD2 ASP A 8 -5.769 -13.032 -6.396 1.00 0.00 O ATOM 0 H ASP A 8 -4.285 -16.027 -3.788 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.883 -13.794 -4.662 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.704 -14.098 -3.585 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.083 -12.528 -4.055 1.00 0.00 H new ATOM 101 N GLU A 9 -3.445 -13.813 -1.370 1.00 0.00 N ATOM 102 CA GLU A 9 -3.010 -13.131 -0.150 1.00 0.00 C ATOM 103 C GLU A 9 -1.515 -13.210 0.091 1.00 0.00 C ATOM 104 O GLU A 9 -1.078 -12.642 1.081 1.00 0.00 O ATOM 105 CB GLU A 9 -3.774 -13.624 1.115 1.00 0.00 C ATOM 106 CG GLU A 9 -5.286 -13.282 1.048 1.00 0.00 C ATOM 107 CD GLU A 9 -5.972 -13.790 2.290 1.00 0.00 C ATOM 108 OE1 GLU A 9 -6.279 -15.012 2.341 1.00 0.00 O ATOM 109 OE2 GLU A 9 -6.206 -12.974 3.222 1.00 0.00 O ATOM 0 H GLU A 9 -4.005 -14.653 -1.222 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.259 -12.084 -0.323 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.650 -14.702 1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.338 -13.168 2.003 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.422 -12.204 0.960 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.733 -13.734 0.162 1.00 0.00 H new ATOM 116 N MET A 10 -0.683 -13.858 -0.758 1.00 0.00 N ATOM 117 CA MET A 10 0.762 -13.812 -0.535 1.00 0.00 C ATOM 118 C MET A 10 1.234 -12.372 -0.537 1.00 0.00 C ATOM 119 O MET A 10 2.040 -12.029 0.313 1.00 0.00 O ATOM 120 CB MET A 10 1.546 -14.619 -1.609 1.00 0.00 C ATOM 121 CG MET A 10 1.241 -16.146 -1.557 1.00 0.00 C ATOM 122 SD MET A 10 2.572 -17.126 -0.782 1.00 0.00 S ATOM 123 CE MET A 10 2.480 -16.645 0.969 1.00 0.00 C ATOM 0 H MET A 10 -0.982 -14.397 -1.571 1.00 0.00 H new ATOM 0 HA MET A 10 0.960 -14.271 0.434 1.00 0.00 H new ATOM 0 HB2 MET A 10 1.296 -14.237 -2.599 1.00 0.00 H new ATOM 0 HB3 MET A 10 2.615 -14.461 -1.467 1.00 0.00 H new ATOM 0 HG2 MET A 10 0.315 -16.305 -1.005 1.00 0.00 H new ATOM 0 HG3 MET A 10 1.075 -16.510 -2.571 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.157 -17.268 1.554 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.768 -15.599 1.075 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.460 -16.779 1.330 1.00 0.00 H new ATOM 133 N ASN A 11 0.747 -11.510 -1.465 1.00 0.00 N ATOM 134 CA ASN A 11 1.173 -10.107 -1.474 1.00 0.00 C ATOM 135 C ASN A 11 0.457 -9.253 -0.444 1.00 0.00 C ATOM 136 O ASN A 11 0.706 -8.057 -0.433 1.00 0.00 O ATOM 137 CB ASN A 11 1.030 -9.481 -2.890 1.00 0.00 C ATOM 138 CG ASN A 11 1.913 -10.157 -3.915 1.00 0.00 C ATOM 139 OD1 ASN A 11 2.484 -11.197 -3.630 1.00 0.00 O ATOM 140 ND2 ASN A 11 2.044 -9.573 -5.128 1.00 0.00 N ATOM 0 H ASN A 11 0.078 -11.761 -2.193 1.00 0.00 H new ATOM 0 HA ASN A 11 2.227 -10.118 -1.195 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.010 -9.549 -3.210 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.281 -8.421 -2.842 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.635 -10.002 -5.840 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.551 -8.703 -5.331 1.00 0.00 H new ATOM 147 N THR A 12 -0.410 -9.798 0.444 1.00 0.00 N ATOM 148 CA THR A 12 -0.994 -8.972 1.503 1.00 0.00 C ATOM 149 C THR A 12 0.099 -8.305 2.312 1.00 0.00 C ATOM 150 O THR A 12 -0.149 -7.231 2.837 1.00 0.00 O ATOM 151 CB THR A 12 -1.905 -9.817 2.438 1.00 0.00 C ATOM 152 OG1 THR A 12 -2.888 -10.511 1.655 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.617 -8.965 3.523 1.00 0.00 C ATOM 0 H THR A 12 -0.706 -10.774 0.443 1.00 0.00 H new ATOM 0 HA THR A 12 -1.608 -8.206 1.029 1.00 0.00 H new ATOM 0 HB THR A 12 -1.258 -10.524 2.958 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.555 -10.914 2.249 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.238 -9.611 4.144 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.871 -8.472 4.146 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.243 -8.213 3.042 1.00 0.00 H new ATOM 161 N ILE A 13 1.311 -8.903 2.417 1.00 0.00 N ATOM 162 CA ILE A 13 2.405 -8.238 3.128 1.00 0.00 C ATOM 163 C ILE A 13 2.450 -6.786 2.704 1.00 0.00 C ATOM 164 O ILE A 13 2.488 -5.915 3.562 1.00 0.00 O ATOM 165 CB ILE A 13 3.817 -8.860 2.873 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.934 -10.383 3.215 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.913 -8.037 3.617 1.00 0.00 C ATOM 168 CD1 ILE A 13 3.469 -10.764 4.646 1.00 0.00 C ATOM 0 H ILE A 13 1.542 -9.817 2.028 1.00 0.00 H new ATOM 0 HA ILE A 13 2.193 -8.361 4.190 1.00 0.00 H new ATOM 0 HB ILE A 13 3.974 -8.800 1.796 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.345 -10.950 2.494 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.972 -10.691 3.091 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.891 -8.481 3.431 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.906 -7.009 3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.709 -8.044 4.688 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.586 -11.838 4.793 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.073 -10.229 5.379 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.421 -10.493 4.772 1.00 0.00 H new ATOM 180 N LEU A 14 2.446 -6.506 1.381 1.00 0.00 N ATOM 181 CA LEU A 14 2.544 -5.122 0.932 1.00 0.00 C ATOM 182 C LEU A 14 1.269 -4.373 1.243 1.00 0.00 C ATOM 183 O LEU A 14 1.359 -3.195 1.548 1.00 0.00 O ATOM 184 CB LEU A 14 2.860 -4.974 -0.582 1.00 0.00 C ATOM 185 CG LEU A 14 4.146 -5.720 -1.057 1.00 0.00 C ATOM 186 CD1 LEU A 14 4.436 -5.358 -2.542 1.00 0.00 C ATOM 187 CD2 LEU A 14 5.392 -5.396 -0.185 1.00 0.00 C ATOM 0 H LEU A 14 2.378 -7.201 0.638 1.00 0.00 H new ATOM 0 HA LEU A 14 3.385 -4.696 1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.010 -5.344 -1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.964 -3.914 -0.815 1.00 0.00 H new ATOM 0 HG LEU A 14 3.956 -6.788 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.334 -5.879 -2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.591 -5.659 -3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.586 -4.282 -2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.254 -5.944 -0.565 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.596 -4.326 -0.225 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.200 -5.690 0.847 1.00 0.00 H new ATOM 199 N ASP A 15 0.076 -5.003 1.171 1.00 0.00 N ATOM 200 CA ASP A 15 -1.163 -4.265 1.431 1.00 0.00 C ATOM 201 C ASP A 15 -1.081 -3.449 2.705 1.00 0.00 C ATOM 202 O ASP A 15 -1.560 -2.326 2.701 1.00 0.00 O ATOM 203 CB ASP A 15 -2.388 -5.214 1.524 1.00 0.00 C ATOM 204 CG ASP A 15 -3.713 -4.503 1.648 1.00 0.00 C ATOM 205 OD1 ASP A 15 -3.771 -3.261 1.445 1.00 0.00 O ATOM 206 OD2 ASP A 15 -4.721 -5.199 1.949 1.00 0.00 O ATOM 0 H ASP A 15 -0.047 -5.989 0.942 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.292 -3.591 0.585 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.410 -5.848 0.638 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.259 -5.872 2.384 1.00 0.00 H new ATOM 211 N ASN A 16 -0.488 -3.972 3.804 1.00 0.00 N ATOM 212 CA ASN A 16 -0.438 -3.192 5.044 1.00 0.00 C ATOM 213 C ASN A 16 0.373 -1.932 4.811 1.00 0.00 C ATOM 214 O ASN A 16 -0.196 -0.851 4.799 1.00 0.00 O ATOM 215 CB ASN A 16 0.125 -3.980 6.266 1.00 0.00 C ATOM 216 CG ASN A 16 -0.937 -4.745 7.029 1.00 0.00 C ATOM 217 OD1 ASN A 16 -1.052 -4.548 8.229 1.00 0.00 O ATOM 218 ND2 ASN A 16 -1.730 -5.625 6.378 1.00 0.00 N ATOM 0 H ASN A 16 -0.056 -4.895 3.851 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.468 -2.945 5.302 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.887 -4.678 5.919 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.617 -3.282 6.944 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.445 -6.143 6.889 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.614 -5.771 5.375 1.00 0.00 H new ATOM 225 N LEU A 17 1.709 -2.048 4.633 1.00 0.00 N ATOM 226 CA LEU A 17 2.537 -0.848 4.472 1.00 0.00 C ATOM 227 C LEU A 17 2.057 0.022 3.331 1.00 0.00 C ATOM 228 O LEU A 17 2.200 1.231 3.425 1.00 0.00 O ATOM 229 CB LEU A 17 4.049 -1.202 4.332 1.00 0.00 C ATOM 230 CG LEU A 17 4.408 -2.017 3.047 1.00 0.00 C ATOM 231 CD1 LEU A 17 4.790 -1.103 1.846 1.00 0.00 C ATOM 232 CD2 LEU A 17 5.564 -3.021 3.325 1.00 0.00 C ATOM 0 H LEU A 17 2.216 -2.932 4.599 1.00 0.00 H new ATOM 0 HA LEU A 17 2.428 -0.263 5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.627 -0.278 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.358 -1.773 5.207 1.00 0.00 H new ATOM 0 HG LEU A 17 3.507 -2.567 2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.030 -1.721 0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.951 -0.450 1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.657 -0.497 2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.793 -3.574 2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.450 -2.475 3.650 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.261 -3.718 4.106 1.00 0.00 H new ATOM 244 N ALA A 18 1.490 -0.563 2.251 1.00 0.00 N ATOM 245 CA ALA A 18 1.054 0.245 1.114 1.00 0.00 C ATOM 246 C ALA A 18 -0.166 1.054 1.487 1.00 0.00 C ATOM 247 O ALA A 18 -0.220 2.225 1.149 1.00 0.00 O ATOM 248 CB ALA A 18 0.722 -0.635 -0.119 1.00 0.00 C ATOM 0 H ALA A 18 1.331 -1.566 2.153 1.00 0.00 H new ATOM 0 HA ALA A 18 1.877 0.910 0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.402 0.001 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.609 -1.195 -0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.078 -1.330 0.135 1.00 0.00 H new ATOM 254 N ALA A 19 -1.152 0.443 2.186 1.00 0.00 N ATOM 255 CA ALA A 19 -2.352 1.186 2.569 1.00 0.00 C ATOM 256 C ALA A 19 -1.970 2.492 3.224 1.00 0.00 C ATOM 257 O ALA A 19 -2.553 3.514 2.896 1.00 0.00 O ATOM 258 CB ALA A 19 -3.225 0.381 3.569 1.00 0.00 C ATOM 0 H ALA A 19 -1.134 -0.532 2.484 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.923 1.367 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.108 0.963 3.832 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.533 -0.558 3.109 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.647 0.171 4.469 1.00 0.00 H new ATOM 264 N ARG A 20 -0.985 2.465 4.151 1.00 0.00 N ATOM 265 CA ARG A 20 -0.587 3.688 4.840 1.00 0.00 C ATOM 266 C ARG A 20 0.325 4.509 3.964 1.00 0.00 C ATOM 267 O ARG A 20 0.221 5.725 4.006 1.00 0.00 O ATOM 268 CB ARG A 20 0.106 3.382 6.197 1.00 0.00 C ATOM 269 CG ARG A 20 -0.744 2.465 7.126 1.00 0.00 C ATOM 270 CD ARG A 20 -2.208 2.952 7.301 1.00 0.00 C ATOM 271 NE ARG A 20 -2.944 2.188 8.305 1.00 0.00 N ATOM 272 CZ ARG A 20 -4.201 2.426 8.618 1.00 0.00 C ATOM 273 NH1 ARG A 20 -4.910 3.379 8.057 1.00 0.00 N ATOM 274 NH2 ARG A 20 -4.778 1.678 9.531 1.00 0.00 N ATOM 0 H ARG A 20 -0.471 1.628 4.426 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.492 4.259 5.049 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.068 2.905 6.007 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.312 4.320 6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.751 1.454 6.718 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.268 2.410 8.105 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.204 4.005 7.583 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.726 2.880 6.345 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.460 1.432 8.788 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.490 3.975 7.344 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.881 3.523 8.335 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.253 0.929 9.983 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.751 1.846 9.788 1.00 0.00 H new ATOM 288 N ASP A 21 1.215 3.895 3.151 1.00 0.00 N ATOM 289 CA ASP A 21 2.030 4.703 2.249 1.00 0.00 C ATOM 290 C ASP A 21 1.132 5.605 1.437 1.00 0.00 C ATOM 291 O ASP A 21 1.513 6.744 1.217 1.00 0.00 O ATOM 292 CB ASP A 21 2.851 3.849 1.248 1.00 0.00 C ATOM 293 CG ASP A 21 3.732 4.737 0.404 1.00 0.00 C ATOM 294 OD1 ASP A 21 3.262 5.199 -0.673 1.00 0.00 O ATOM 295 OD2 ASP A 21 4.898 4.983 0.813 1.00 0.00 O ATOM 0 H ASP A 21 1.375 2.889 3.107 1.00 0.00 H new ATOM 0 HA ASP A 21 2.722 5.265 2.876 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.462 3.128 1.790 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.178 3.279 0.608 1.00 0.00 H new ATOM 300 N PHE A 22 -0.045 5.112 0.978 1.00 0.00 N ATOM 301 CA PHE A 22 -0.890 5.920 0.100 1.00 0.00 C ATOM 302 C PHE A 22 -1.621 6.968 0.913 1.00 0.00 C ATOM 303 O PHE A 22 -1.481 8.151 0.645 1.00 0.00 O ATOM 304 CB PHE A 22 -1.860 5.076 -0.785 1.00 0.00 C ATOM 305 CG PHE A 22 -1.746 5.477 -2.267 1.00 0.00 C ATOM 306 CD1 PHE A 22 -0.534 5.271 -2.939 1.00 0.00 C ATOM 307 CD2 PHE A 22 -2.820 6.046 -2.961 1.00 0.00 C ATOM 308 CE1 PHE A 22 -0.375 5.681 -4.263 1.00 0.00 C ATOM 309 CE2 PHE A 22 -2.673 6.423 -4.300 1.00 0.00 C ATOM 310 CZ PHE A 22 -1.448 6.258 -4.946 1.00 0.00 C ATOM 0 H PHE A 22 -0.412 4.186 1.199 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.234 6.421 -0.612 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.631 4.016 -0.673 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.885 5.218 -0.444 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.286 4.790 -2.427 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.766 6.195 -2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.576 5.552 -4.759 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.511 6.843 -4.836 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.329 6.575 -5.971 1.00 0.00 H new ATOM 320 N ILE A 23 -2.413 6.574 1.931 1.00 0.00 N ATOM 321 CA ILE A 23 -3.138 7.582 2.711 1.00 0.00 C ATOM 322 C ILE A 23 -2.161 8.622 3.214 1.00 0.00 C ATOM 323 O ILE A 23 -2.436 9.805 3.083 1.00 0.00 O ATOM 324 CB ILE A 23 -3.951 6.944 3.882 1.00 0.00 C ATOM 325 CG1 ILE A 23 -5.219 6.189 3.368 1.00 0.00 C ATOM 326 CG2 ILE A 23 -4.312 7.978 4.986 1.00 0.00 C ATOM 327 CD1 ILE A 23 -6.413 7.103 2.967 1.00 0.00 C ATOM 0 H ILE A 23 -2.560 5.607 2.219 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.869 8.064 2.062 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.296 6.205 4.344 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.938 5.585 2.505 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.553 5.501 4.144 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -4.877 7.484 5.777 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.397 8.400 5.403 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.915 8.776 4.554 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.244 6.487 2.624 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.728 7.689 3.830 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.104 7.774 2.166 1.00 0.00 H new ATOM 339 N ASN A 24 -1.011 8.208 3.788 1.00 0.00 N ATOM 340 CA ASN A 24 -0.056 9.183 4.313 1.00 0.00 C ATOM 341 C ASN A 24 0.652 9.917 3.191 1.00 0.00 C ATOM 342 O ASN A 24 1.011 11.064 3.409 1.00 0.00 O ATOM 343 CB ASN A 24 0.954 8.508 5.278 1.00 0.00 C ATOM 344 CG ASN A 24 1.632 9.546 6.143 1.00 0.00 C ATOM 345 OD1 ASN A 24 1.057 9.933 7.148 1.00 0.00 O ATOM 346 ND2 ASN A 24 2.843 10.027 5.785 1.00 0.00 N ATOM 0 H ASN A 24 -0.734 7.232 3.894 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.614 9.924 4.885 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.437 7.783 5.907 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.701 7.958 4.706 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.302 10.733 6.361 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.298 9.684 4.939 1.00 0.00 H new ATOM 353 N TRP A 25 0.860 9.305 1.998 1.00 0.00 N ATOM 354 CA TRP A 25 1.464 10.034 0.872 1.00 0.00 C ATOM 355 C TRP A 25 0.830 11.399 0.758 1.00 0.00 C ATOM 356 O TRP A 25 1.554 12.378 0.662 1.00 0.00 O ATOM 357 CB TRP A 25 1.388 9.320 -0.516 1.00 0.00 C ATOM 358 CG TRP A 25 0.957 10.209 -1.656 1.00 0.00 C ATOM 359 CD1 TRP A 25 1.640 11.240 -2.179 1.00 0.00 C ATOM 360 CD2 TRP A 25 -0.342 10.111 -2.421 1.00 0.00 C ATOM 361 NE1 TRP A 25 0.934 11.793 -3.133 1.00 0.00 N ATOM 362 CE2 TRP A 25 -0.248 11.168 -3.305 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.452 9.267 -2.403 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -1.274 11.465 -4.205 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.511 9.581 -3.266 1.00 0.00 C ATOM 366 CH2 TRP A 25 -2.415 10.651 -4.167 1.00 0.00 C ATOM 0 H TRP A 25 0.623 8.333 1.800 1.00 0.00 H new ATOM 0 HA TRP A 25 2.526 10.092 1.111 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.367 8.902 -0.749 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.693 8.483 -0.442 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.620 11.563 -1.862 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.241 12.598 -3.679 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.494 8.407 -1.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.192 12.287 -4.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.414 8.990 -3.236 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -3.233 10.851 -4.843 1.00 0.00 H new ATOM 377 N LEU A 26 -0.520 11.457 0.759 1.00 0.00 N ATOM 378 CA LEU A 26 -1.204 12.738 0.592 1.00 0.00 C ATOM 379 C LEU A 26 -0.596 13.760 1.531 1.00 0.00 C ATOM 380 O LEU A 26 -0.267 14.847 1.080 1.00 0.00 O ATOM 381 CB LEU A 26 -2.733 12.627 0.854 1.00 0.00 C ATOM 382 CG LEU A 26 -3.516 11.774 -0.196 1.00 0.00 C ATOM 383 CD1 LEU A 26 -4.936 11.444 0.345 1.00 0.00 C ATOM 384 CD2 LEU A 26 -3.638 12.494 -1.569 1.00 0.00 C ATOM 0 H LEU A 26 -1.135 10.651 0.871 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.073 13.052 -0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.888 12.194 1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.158 13.631 0.876 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.950 10.856 -0.354 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.477 10.849 -0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.850 10.880 1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.478 12.371 0.532 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.190 11.861 -2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.167 13.438 -1.439 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.642 12.688 -1.968 1.00 0.00 H new ATOM 396 N ILE A 27 -0.423 13.429 2.833 1.00 0.00 N ATOM 397 CA ILE A 27 0.210 14.377 3.755 1.00 0.00 C ATOM 398 C ILE A 27 1.605 14.697 3.268 1.00 0.00 C ATOM 399 O ILE A 27 1.925 15.872 3.169 1.00 0.00 O ATOM 400 CB ILE A 27 0.226 13.910 5.254 1.00 0.00 C ATOM 401 CG1 ILE A 27 -0.970 14.509 6.061 1.00 0.00 C ATOM 402 CG2 ILE A 27 1.578 14.174 5.984 1.00 0.00 C ATOM 403 CD1 ILE A 27 -0.798 16.007 6.450 1.00 0.00 C ATOM 0 H ILE A 27 -0.705 12.542 3.250 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.406 15.277 3.750 1.00 0.00 H new ATOM 0 HB ILE A 27 0.110 12.827 5.216 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.880 14.402 5.471 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.108 13.924 6.970 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.510 13.824 7.014 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.378 13.640 5.472 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.792 15.243 5.977 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.673 16.341 7.007 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.092 16.122 7.069 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.692 16.608 5.547 1.00 0.00 H new ATOM 415 N GLN A 28 2.455 13.688 2.968 1.00 0.00 N ATOM 416 CA GLN A 28 3.853 13.966 2.626 1.00 0.00 C ATOM 417 C GLN A 28 4.047 14.298 1.158 1.00 0.00 C ATOM 418 O GLN A 28 5.007 13.824 0.572 1.00 0.00 O ATOM 419 CB GLN A 28 4.797 12.845 3.158 1.00 0.00 C ATOM 420 CG GLN A 28 4.576 11.458 2.502 1.00 0.00 C ATOM 421 CD GLN A 28 5.775 10.550 2.662 1.00 0.00 C ATOM 422 OE1 GLN A 28 6.340 10.137 1.662 1.00 0.00 O ATOM 423 NE2 GLN A 28 6.191 10.219 3.905 1.00 0.00 N ATOM 0 H GLN A 28 2.199 12.701 2.958 1.00 0.00 H new ATOM 0 HA GLN A 28 4.145 14.879 3.146 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.831 13.150 2.995 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.658 12.750 4.235 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.702 10.983 2.947 1.00 0.00 H new ATOM 0 HG3 GLN A 28 4.362 11.590 1.441 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.697 10.581 4.721 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.998 9.608 4.027 1.00 0.00 H new ATOM 432 N THR A 29 3.162 15.124 0.546 1.00 0.00 N ATOM 433 CA THR A 29 3.305 15.487 -0.865 1.00 0.00 C ATOM 434 C THR A 29 3.885 16.878 -0.965 1.00 0.00 C ATOM 435 O THR A 29 4.955 17.025 -1.532 1.00 0.00 O ATOM 436 CB THR A 29 1.937 15.408 -1.604 1.00 0.00 C ATOM 437 OG1 THR A 29 1.447 14.059 -1.576 1.00 0.00 O ATOM 438 CG2 THR A 29 2.062 15.832 -3.090 1.00 0.00 C ATOM 0 H THR A 29 2.355 15.541 1.010 1.00 0.00 H new ATOM 0 HA THR A 29 3.979 14.779 -1.346 1.00 0.00 H new ATOM 0 HB THR A 29 1.255 16.087 -1.092 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.036 13.486 -2.110 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.086 15.763 -3.571 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.423 16.859 -3.146 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.765 15.172 -3.599 1.00 0.00 H new ATOM 446 N LYS A 30 3.200 17.919 -0.441 1.00 0.00 N ATOM 447 CA LYS A 30 3.715 19.281 -0.578 1.00 0.00 C ATOM 448 C LYS A 30 4.790 19.514 0.458 1.00 0.00 C ATOM 449 O LYS A 30 5.824 20.065 0.113 1.00 0.00 O ATOM 450 CB LYS A 30 2.545 20.299 -0.462 1.00 0.00 C ATOM 451 CG LYS A 30 2.947 21.789 -0.663 1.00 0.00 C ATOM 452 CD LYS A 30 3.677 22.119 -2.000 1.00 0.00 C ATOM 453 CE LYS A 30 2.951 21.652 -3.294 1.00 0.00 C ATOM 454 NZ LYS A 30 1.599 22.234 -3.462 1.00 0.00 N ATOM 0 H LYS A 30 2.317 17.839 0.064 1.00 0.00 H new ATOM 0 HA LYS A 30 4.167 19.422 -1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.784 20.041 -1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.086 20.192 0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.047 22.400 -0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.591 22.087 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.824 23.198 -2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.667 21.663 -1.975 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.561 21.917 -4.158 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.870 20.565 -3.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.176 21.880 -4.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.001 21.961 -2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.670 23.271 -3.505 1.00 0.00 H new ATOM 468 N ILE A 31 4.574 19.102 1.730 1.00 0.00 N ATOM 469 CA ILE A 31 5.584 19.350 2.761 1.00 0.00 C ATOM 470 C ILE A 31 6.873 18.615 2.448 1.00 0.00 C ATOM 471 O ILE A 31 7.911 19.258 2.491 1.00 0.00 O ATOM 472 CB ILE A 31 5.083 19.089 4.220 1.00 0.00 C ATOM 473 CG1 ILE A 31 6.099 19.660 5.259 1.00 0.00 C ATOM 474 CG2 ILE A 31 4.775 17.591 4.506 1.00 0.00 C ATOM 475 CD1 ILE A 31 5.611 19.560 6.730 1.00 0.00 C ATOM 0 H ILE A 31 3.737 18.614 2.050 1.00 0.00 H new ATOM 0 HA ILE A 31 5.792 20.420 2.732 1.00 0.00 H new ATOM 0 HB ILE A 31 4.135 19.617 4.322 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.044 19.125 5.162 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.299 20.705 5.022 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.432 17.480 5.535 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.998 17.243 3.825 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.678 16.999 4.359 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.369 19.976 7.394 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.682 20.119 6.844 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.439 18.515 6.986 1.00 0.00 H new ATOM 487 N THR A 32 6.853 17.295 2.134 1.00 0.00 N ATOM 488 CA THR A 32 8.101 16.562 1.884 1.00 0.00 C ATOM 489 C THR A 32 8.352 16.417 0.398 1.00 0.00 C ATOM 490 O THR A 32 9.446 16.738 -0.037 1.00 0.00 O ATOM 491 CB THR A 32 8.053 15.155 2.539 1.00 0.00 C ATOM 492 OG1 THR A 32 7.589 15.312 3.893 1.00 0.00 O ATOM 493 CG2 THR A 32 9.440 14.454 2.523 1.00 0.00 C ATOM 0 H THR A 32 6.004 16.735 2.051 1.00 0.00 H new ATOM 0 HA THR A 32 8.915 17.135 2.328 1.00 0.00 H new ATOM 0 HB THR A 32 7.376 14.520 1.967 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.548 14.435 4.329 1.00 0.00 H new ATOM 0 HG21 THR A 32 9.357 13.473 2.991 1.00 0.00 H new ATOM 0 HG22 THR A 32 9.777 14.337 1.493 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.160 15.060 3.073 1.00 0.00 H new ATOM 501 N ASP A 33 7.364 15.923 -0.388 1.00 0.00 N ATOM 502 CA ASP A 33 7.580 15.714 -1.819 1.00 0.00 C ATOM 503 C ASP A 33 8.638 14.656 -2.006 1.00 0.00 C ATOM 504 O ASP A 33 9.572 14.809 -2.775 1.00 0.00 O ATOM 505 CB ASP A 33 7.896 17.050 -2.548 1.00 0.00 C ATOM 506 CG ASP A 33 7.578 16.946 -4.018 1.00 0.00 C ATOM 507 OD1 ASP A 33 8.424 16.403 -4.779 1.00 0.00 O ATOM 508 OD2 ASP A 33 6.477 17.406 -4.425 1.00 0.00 O ATOM 0 H ASP A 33 6.434 15.670 -0.054 1.00 0.00 H new ATOM 0 HA ASP A 33 6.664 15.350 -2.285 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.317 17.859 -2.102 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.948 17.302 -2.416 1.00 0.00 H new TER 513 ASP A 33