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 Set 1.1: A 28 GLN : amide:sc= 1.03 K(o=2.2,f=-0.98) USER MOD Set 1.2: A 32 THR OG1 : rot 129:sc= 1.22 USER MOD Set 2.1: A 7 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 11 ASN : amide:sc= -0.0226 X(o=-0.023,f=0.2) USER MOD Single : A 1 HIS : no HD1:sc= 0.0932 K(o=0.093,f=-1.5) USER MOD Single : A 1 HIS N :NH3+ -135:sc= 0.721 (180deg=0.0668) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -75:sc= 0.0215 USER MOD Single : A 16 ASN : amide:sc= -0.233 K(o=-0.23,f=-0.99!) USER MOD Single : A 24 ASN :FLIP amide:sc= -2.92 F(o=-4,f=-2.9) USER MOD Single : A 29 THR OG1 : rot -131:sc= 1.22 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -4.426 -26.994 -5.055 1.00 0.00 N ATOM 2 CA HIS A 1 -3.108 -26.657 -5.570 1.00 0.00 C ATOM 3 C HIS A 1 -2.557 -25.493 -4.779 1.00 0.00 C ATOM 4 O HIS A 1 -3.343 -24.737 -4.229 1.00 0.00 O ATOM 5 CB HIS A 1 -3.172 -26.298 -7.077 1.00 0.00 C ATOM 6 CG HIS A 1 -4.108 -25.141 -7.302 1.00 0.00 C ATOM 7 ND1 HIS A 1 -5.418 -25.235 -7.238 1.00 0.00 N ATOM 8 CD2 HIS A 1 -3.752 -23.873 -7.596 1.00 0.00 C ATOM 9 CE1 HIS A 1 -5.951 -24.077 -7.476 1.00 0.00 C ATOM 10 NE2 HIS A 1 -5.040 -23.241 -7.691 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.504 -28.026 -4.950 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.563 -26.540 -4.129 1.00 0.00 H new ATOM 0 H3 HIS A 1 -5.154 -26.657 -5.717 1.00 0.00 H new ATOM 0 HA HIS A 1 -2.453 -27.522 -5.464 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.176 -26.044 -7.439 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -3.508 -27.163 -7.649 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.767 -23.448 -7.725 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -7.010 -23.866 -7.487 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -5.192 -22.255 -7.903 1.00 0.00 H new ATOM 18 N ALA A 2 -1.212 -25.337 -4.711 1.00 0.00 N ATOM 19 CA ALA A 2 -0.631 -24.272 -3.892 1.00 0.00 C ATOM 20 C ALA A 2 0.776 -23.985 -4.370 1.00 0.00 C ATOM 21 O ALA A 2 1.726 -24.255 -3.651 1.00 0.00 O ATOM 22 CB ALA A 2 -0.656 -24.715 -2.408 1.00 0.00 C ATOM 0 H ALA A 2 -0.535 -25.922 -5.202 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.208 -23.352 -3.984 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.226 -23.930 -1.787 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.686 -24.898 -2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.075 -25.630 -2.291 1.00 0.00 H new ATOM 28 N ASP A 3 0.922 -23.433 -5.596 1.00 0.00 N ATOM 29 CA ASP A 3 2.260 -23.146 -6.111 1.00 0.00 C ATOM 30 C ASP A 3 2.999 -22.269 -5.128 1.00 0.00 C ATOM 31 O ASP A 3 4.139 -22.572 -4.806 1.00 0.00 O ATOM 32 CB ASP A 3 2.219 -22.455 -7.499 1.00 0.00 C ATOM 33 CG ASP A 3 1.544 -23.357 -8.502 1.00 0.00 C ATOM 34 OD1 ASP A 3 2.193 -24.344 -8.945 1.00 0.00 O ATOM 35 OD2 ASP A 3 0.362 -23.090 -8.853 1.00 0.00 O ATOM 0 H ASP A 3 0.154 -23.188 -6.220 1.00 0.00 H new ATOM 0 HA ASP A 3 2.778 -24.097 -6.235 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.682 -21.509 -7.428 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.231 -22.223 -7.829 1.00 0.00 H new ATOM 40 N GLY A 4 2.365 -21.180 -4.633 1.00 0.00 N ATOM 41 CA GLY A 4 3.041 -20.325 -3.662 1.00 0.00 C ATOM 42 C GLY A 4 2.068 -19.468 -2.890 1.00 0.00 C ATOM 43 O GLY A 4 2.291 -18.272 -2.794 1.00 0.00 O ATOM 0 H GLY A 4 1.420 -20.890 -4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.609 -20.944 -2.968 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.757 -19.686 -4.178 1.00 0.00 H new ATOM 47 N SER A 5 0.999 -20.077 -2.326 1.00 0.00 N ATOM 48 CA SER A 5 0.051 -19.319 -1.512 1.00 0.00 C ATOM 49 C SER A 5 -0.351 -18.039 -2.211 1.00 0.00 C ATOM 50 O SER A 5 0.038 -16.966 -1.777 1.00 0.00 O ATOM 51 CB SER A 5 0.672 -19.081 -0.115 1.00 0.00 C ATOM 52 OG SER A 5 1.009 -20.361 0.460 1.00 0.00 O ATOM 0 H SER A 5 0.783 -21.069 -2.422 1.00 0.00 H new ATOM 0 HA SER A 5 -0.871 -19.885 -1.376 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.562 -18.457 -0.197 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.031 -18.551 0.527 1.00 0.00 H new ATOM 0 HG SER A 5 1.406 -20.227 1.346 1.00 0.00 H new ATOM 58 N PHE A 6 -1.134 -18.147 -3.310 1.00 0.00 N ATOM 59 CA PHE A 6 -1.546 -16.946 -4.043 1.00 0.00 C ATOM 60 C PHE A 6 -2.120 -15.964 -3.039 1.00 0.00 C ATOM 61 O PHE A 6 -1.751 -14.801 -3.062 1.00 0.00 O ATOM 62 CB PHE A 6 -2.582 -17.247 -5.170 1.00 0.00 C ATOM 63 CG PHE A 6 -2.425 -16.299 -6.372 1.00 0.00 C ATOM 64 CD1 PHE A 6 -2.716 -14.939 -6.237 1.00 0.00 C ATOM 65 CD2 PHE A 6 -1.994 -16.777 -7.621 1.00 0.00 C ATOM 66 CE1 PHE A 6 -2.558 -14.061 -7.315 1.00 0.00 C ATOM 67 CE2 PHE A 6 -1.860 -15.910 -8.706 1.00 0.00 C ATOM 68 CZ PHE A 6 -2.135 -14.547 -8.554 1.00 0.00 C ATOM 0 H PHE A 6 -1.479 -19.027 -3.693 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.674 -16.528 -4.546 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.463 -18.278 -5.504 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.591 -17.157 -4.767 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.067 -14.561 -5.288 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.764 -17.825 -7.742 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.763 -13.008 -7.189 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.543 -16.292 -9.665 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.021 -13.874 -9.391 1.00 0.00 H new ATOM 78 N SER A 7 -3.016 -16.446 -2.142 1.00 0.00 N ATOM 79 CA SER A 7 -3.615 -15.574 -1.132 1.00 0.00 C ATOM 80 C SER A 7 -2.587 -14.719 -0.426 1.00 0.00 C ATOM 81 O SER A 7 -2.821 -13.531 -0.267 1.00 0.00 O ATOM 82 CB SER A 7 -4.360 -16.394 -0.043 1.00 0.00 C ATOM 83 OG SER A 7 -4.864 -15.539 0.998 1.00 0.00 O ATOM 0 H SER A 7 -3.327 -17.417 -2.106 1.00 0.00 H new ATOM 0 HA SER A 7 -4.311 -14.936 -1.677 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.185 -16.943 -0.498 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.683 -17.133 0.386 1.00 0.00 H new ATOM 0 HG SER A 7 -5.329 -16.080 1.669 1.00 0.00 H new ATOM 89 N ASP A 8 -1.448 -15.302 0.015 1.00 0.00 N ATOM 90 CA ASP A 8 -0.467 -14.511 0.759 1.00 0.00 C ATOM 91 C ASP A 8 -0.063 -13.299 -0.051 1.00 0.00 C ATOM 92 O ASP A 8 -0.114 -12.193 0.467 1.00 0.00 O ATOM 93 CB ASP A 8 0.785 -15.346 1.139 1.00 0.00 C ATOM 94 CG ASP A 8 1.701 -14.538 2.024 1.00 0.00 C ATOM 95 OD1 ASP A 8 1.509 -14.574 3.271 1.00 0.00 O ATOM 96 OD2 ASP A 8 2.613 -13.859 1.482 1.00 0.00 O ATOM 0 H ASP A 8 -1.200 -16.281 -0.129 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.936 -14.188 1.688 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.481 -16.257 1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.315 -15.651 0.237 1.00 0.00 H new ATOM 101 N GLU A 9 0.326 -13.487 -1.334 1.00 0.00 N ATOM 102 CA GLU A 9 0.668 -12.335 -2.172 1.00 0.00 C ATOM 103 C GLU A 9 -0.555 -11.485 -2.456 1.00 0.00 C ATOM 104 O GLU A 9 -0.404 -10.286 -2.628 1.00 0.00 O ATOM 105 CB GLU A 9 1.383 -12.731 -3.505 1.00 0.00 C ATOM 106 CG GLU A 9 2.929 -12.621 -3.382 1.00 0.00 C ATOM 107 CD GLU A 9 3.345 -11.177 -3.219 1.00 0.00 C ATOM 108 OE1 GLU A 9 3.061 -10.369 -4.148 1.00 0.00 O ATOM 109 OE2 GLU A 9 3.949 -10.830 -2.167 1.00 0.00 O ATOM 0 H GLU A 9 0.406 -14.395 -1.791 1.00 0.00 H new ATOM 0 HA GLU A 9 1.384 -11.747 -1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.111 -13.751 -3.775 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.035 -12.085 -4.311 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.274 -13.204 -2.528 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.401 -13.044 -4.269 1.00 0.00 H new ATOM 116 N MET A 10 -1.776 -12.065 -2.521 1.00 0.00 N ATOM 117 CA MET A 10 -2.960 -11.260 -2.844 1.00 0.00 C ATOM 118 C MET A 10 -3.276 -10.284 -1.732 1.00 0.00 C ATOM 119 O MET A 10 -3.819 -9.229 -2.021 1.00 0.00 O ATOM 120 CB MET A 10 -4.186 -12.183 -3.098 1.00 0.00 C ATOM 121 CG MET A 10 -5.321 -11.541 -3.939 1.00 0.00 C ATOM 122 SD MET A 10 -6.337 -10.404 -2.944 1.00 0.00 S ATOM 123 CE MET A 10 -7.672 -10.093 -4.143 1.00 0.00 C ATOM 0 H MET A 10 -1.958 -13.056 -2.359 1.00 0.00 H new ATOM 0 HA MET A 10 -2.742 -10.692 -3.749 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.844 -13.086 -3.604 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.596 -12.492 -2.136 1.00 0.00 H new ATOM 0 HG2 MET A 10 -4.889 -11.000 -4.781 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.954 -12.325 -4.355 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.400 -9.409 -3.707 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.253 -9.650 -5.047 1.00 0.00 H new ATOM 0 HE3 MET A 10 -8.162 -11.034 -4.394 1.00 0.00 H new ATOM 133 N ASN A 11 -2.964 -10.616 -0.458 1.00 0.00 N ATOM 134 CA ASN A 11 -3.283 -9.709 0.646 1.00 0.00 C ATOM 135 C ASN A 11 -2.154 -8.733 0.898 1.00 0.00 C ATOM 136 O ASN A 11 -2.436 -7.571 1.145 1.00 0.00 O ATOM 137 CB ASN A 11 -3.595 -10.526 1.929 1.00 0.00 C ATOM 138 CG ASN A 11 -4.479 -11.721 1.640 1.00 0.00 C ATOM 139 OD1 ASN A 11 -4.133 -12.818 2.049 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.626 -11.559 0.940 1.00 0.00 N ATOM 0 H ASN A 11 -2.504 -11.484 -0.183 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.165 -9.130 0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.662 -10.866 2.378 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.084 -9.881 2.659 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.222 -12.363 0.744 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.895 -10.633 0.608 1.00 0.00 H new ATOM 147 N THR A 12 -0.872 -9.167 0.850 1.00 0.00 N ATOM 148 CA THR A 12 0.218 -8.230 1.120 1.00 0.00 C ATOM 149 C THR A 12 0.209 -7.113 0.099 1.00 0.00 C ATOM 150 O THR A 12 0.497 -5.989 0.478 1.00 0.00 O ATOM 151 CB THR A 12 1.610 -8.926 1.154 1.00 0.00 C ATOM 152 OG1 THR A 12 1.814 -9.736 -0.016 1.00 0.00 O ATOM 153 CG2 THR A 12 1.751 -9.840 2.400 1.00 0.00 C ATOM 0 H THR A 12 -0.585 -10.122 0.635 1.00 0.00 H new ATOM 0 HA THR A 12 0.048 -7.815 2.114 1.00 0.00 H new ATOM 0 HB THR A 12 2.355 -8.131 1.191 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.289 -10.560 0.061 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.733 -10.312 2.396 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.640 -9.242 3.304 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.979 -10.609 2.376 1.00 0.00 H new ATOM 161 N ILE A 13 -0.115 -7.368 -1.191 1.00 0.00 N ATOM 162 CA ILE A 13 -0.158 -6.262 -2.154 1.00 0.00 C ATOM 163 C ILE A 13 -1.179 -5.236 -1.719 1.00 0.00 C ATOM 164 O ILE A 13 -0.931 -4.055 -1.911 1.00 0.00 O ATOM 165 CB ILE A 13 -0.375 -6.672 -3.648 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.724 -7.415 -3.917 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.847 -7.506 -4.139 1.00 0.00 C ATOM 168 CD1 ILE A 13 -2.912 -6.474 -4.260 1.00 0.00 C ATOM 0 H ILE A 13 -0.340 -8.288 -1.569 1.00 0.00 H new ATOM 0 HA ILE A 13 0.843 -5.832 -2.140 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.449 -5.750 -4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.582 -8.117 -4.739 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.984 -8.003 -3.037 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.697 -7.793 -5.180 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.754 -6.907 -4.054 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.945 -8.402 -3.527 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.809 -7.069 -4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.085 -5.789 -3.430 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.677 -5.904 -5.159 1.00 0.00 H new ATOM 180 N LEU A 14 -2.328 -5.635 -1.128 1.00 0.00 N ATOM 181 CA LEU A 14 -3.312 -4.630 -0.727 1.00 0.00 C ATOM 182 C LEU A 14 -2.814 -3.941 0.523 1.00 0.00 C ATOM 183 O LEU A 14 -2.753 -2.723 0.553 1.00 0.00 O ATOM 184 CB LEU A 14 -4.717 -5.252 -0.487 1.00 0.00 C ATOM 185 CG LEU A 14 -5.824 -4.165 -0.274 1.00 0.00 C ATOM 186 CD1 LEU A 14 -6.834 -4.147 -1.457 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.576 -4.375 1.069 1.00 0.00 C ATOM 0 H LEU A 14 -2.581 -6.603 -0.929 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.425 -3.908 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.985 -5.877 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.678 -5.903 0.386 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.320 -3.199 -0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.590 -3.382 -1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.305 -3.925 -2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.316 -5.121 -1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.337 -3.603 1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.051 -5.356 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.868 -4.313 1.896 1.00 0.00 H new ATOM 199 N ASP A 15 -2.452 -4.703 1.578 1.00 0.00 N ATOM 200 CA ASP A 15 -2.063 -4.065 2.835 1.00 0.00 C ATOM 201 C ASP A 15 -0.859 -3.170 2.635 1.00 0.00 C ATOM 202 O ASP A 15 -0.866 -2.038 3.094 1.00 0.00 O ATOM 203 CB ASP A 15 -1.727 -5.128 3.917 1.00 0.00 C ATOM 204 CG ASP A 15 -1.443 -4.461 5.237 1.00 0.00 C ATOM 205 OD1 ASP A 15 -2.424 -4.081 5.933 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.241 -4.308 5.588 1.00 0.00 O ATOM 0 H ASP A 15 -2.424 -5.723 1.579 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.909 -3.465 3.170 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.560 -5.822 4.025 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.862 -5.714 3.605 1.00 0.00 H new ATOM 211 N ASN A 16 0.189 -3.688 1.958 1.00 0.00 N ATOM 212 CA ASN A 16 1.448 -2.950 1.833 1.00 0.00 C ATOM 213 C ASN A 16 1.426 -2.000 0.656 1.00 0.00 C ATOM 214 O ASN A 16 1.980 -0.918 0.788 1.00 0.00 O ATOM 215 CB ASN A 16 2.619 -3.966 1.691 1.00 0.00 C ATOM 216 CG ASN A 16 3.987 -3.369 1.920 1.00 0.00 C ATOM 217 OD1 ASN A 16 4.154 -2.166 1.787 1.00 0.00 O ATOM 218 ND2 ASN A 16 5.000 -4.196 2.269 1.00 0.00 N ATOM 0 H ASN A 16 0.182 -4.599 1.500 1.00 0.00 H new ATOM 0 HA ASN A 16 1.587 -2.346 2.729 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.467 -4.780 2.400 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.588 -4.402 0.693 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.934 -3.819 2.429 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.829 -5.196 2.372 1.00 0.00 H new ATOM 225 N LEU A 17 0.817 -2.380 -0.497 1.00 0.00 N ATOM 226 CA LEU A 17 0.926 -1.577 -1.721 1.00 0.00 C ATOM 227 C LEU A 17 -0.392 -0.880 -1.999 1.00 0.00 C ATOM 228 O LEU A 17 -0.918 -0.974 -3.098 1.00 0.00 O ATOM 229 CB LEU A 17 1.464 -2.488 -2.875 1.00 0.00 C ATOM 230 CG LEU A 17 2.637 -1.879 -3.700 1.00 0.00 C ATOM 231 CD1 LEU A 17 3.227 -2.937 -4.674 1.00 0.00 C ATOM 232 CD2 LEU A 17 2.192 -0.626 -4.502 1.00 0.00 C ATOM 0 H LEU A 17 0.256 -3.226 -0.595 1.00 0.00 H new ATOM 0 HA LEU A 17 1.650 -0.769 -1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.793 -3.435 -2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.641 -2.714 -3.553 1.00 0.00 H new ATOM 0 HG LEU A 17 3.403 -1.572 -2.988 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.045 -2.493 -5.241 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.601 -3.788 -4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.450 -3.273 -5.360 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.040 -0.233 -5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.395 -0.901 -5.193 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.828 0.136 -3.813 1.00 0.00 H new ATOM 244 N ALA A 18 -0.930 -0.151 -0.991 1.00 0.00 N ATOM 245 CA ALA A 18 -2.163 0.621 -1.188 1.00 0.00 C ATOM 246 C ALA A 18 -2.331 1.630 -0.069 1.00 0.00 C ATOM 247 O ALA A 18 -2.476 2.809 -0.355 1.00 0.00 O ATOM 248 CB ALA A 18 -3.443 -0.254 -1.281 1.00 0.00 C ATOM 0 H ALA A 18 -0.533 -0.087 -0.054 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.051 1.122 -2.149 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.312 0.387 -1.426 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.354 -0.941 -2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.562 -0.823 -0.359 1.00 0.00 H new ATOM 254 N ALA A 19 -2.301 1.187 1.213 1.00 0.00 N ATOM 255 CA ALA A 19 -2.340 2.142 2.320 1.00 0.00 C ATOM 256 C ALA A 19 -1.281 3.198 2.106 1.00 0.00 C ATOM 257 O ALA A 19 -1.581 4.354 2.357 1.00 0.00 O ATOM 258 CB ALA A 19 -2.108 1.458 3.693 1.00 0.00 C ATOM 0 H ALA A 19 -2.252 0.206 1.488 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.334 2.589 2.335 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.146 2.207 4.484 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.884 0.711 3.863 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.131 0.974 3.698 1.00 0.00 H new ATOM 264 N ARG A 20 -0.064 2.826 1.629 1.00 0.00 N ATOM 265 CA ARG A 20 0.920 3.831 1.226 1.00 0.00 C ATOM 266 C ARG A 20 1.176 3.730 -0.259 1.00 0.00 C ATOM 267 O ARG A 20 2.316 3.583 -0.672 1.00 0.00 O ATOM 268 CB ARG A 20 2.233 3.808 2.057 1.00 0.00 C ATOM 269 CG ARG A 20 2.005 4.214 3.542 1.00 0.00 C ATOM 270 CD ARG A 20 1.780 2.994 4.481 1.00 0.00 C ATOM 271 NE ARG A 20 1.602 3.460 5.859 1.00 0.00 N ATOM 272 CZ ARG A 20 2.583 3.864 6.645 1.00 0.00 C ATOM 273 NH1 ARG A 20 3.849 3.875 6.292 1.00 0.00 N ATOM 274 NH2 ARG A 20 2.286 4.285 7.852 1.00 0.00 N ATOM 0 H ARG A 20 0.242 1.859 1.521 1.00 0.00 H new ATOM 0 HA ARG A 20 0.486 4.806 1.446 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.666 2.808 2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.957 4.486 1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.867 4.781 3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.141 4.876 3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.903 2.432 4.160 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.631 2.316 4.423 1.00 0.00 H new ATOM 0 HE ARG A 20 0.655 3.473 6.237 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.122 3.558 5.362 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.559 4.200 6.949 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.315 4.295 8.164 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.026 4.602 8.478 1.00 0.00 H new ATOM 288 N ASP A 21 0.107 3.852 -1.082 1.00 0.00 N ATOM 289 CA ASP A 21 0.318 4.044 -2.518 1.00 0.00 C ATOM 290 C ASP A 21 -0.864 4.698 -3.210 1.00 0.00 C ATOM 291 O ASP A 21 -1.118 4.396 -4.366 1.00 0.00 O ATOM 292 CB ASP A 21 0.752 2.696 -3.162 1.00 0.00 C ATOM 293 CG ASP A 21 1.886 2.910 -4.136 1.00 0.00 C ATOM 294 OD1 ASP A 21 1.605 3.214 -5.326 1.00 0.00 O ATOM 295 OD2 ASP A 21 3.069 2.781 -3.713 1.00 0.00 O ATOM 0 H ASP A 21 -0.868 3.821 -0.783 1.00 0.00 H new ATOM 0 HA ASP A 21 1.129 4.758 -2.658 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.061 1.998 -2.384 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.096 2.244 -3.677 1.00 0.00 H new ATOM 300 N PHE A 22 -1.592 5.616 -2.526 1.00 0.00 N ATOM 301 CA PHE A 22 -2.746 6.278 -3.135 1.00 0.00 C ATOM 302 C PHE A 22 -3.407 7.142 -2.072 1.00 0.00 C ATOM 303 O PHE A 22 -3.945 6.565 -1.139 1.00 0.00 O ATOM 304 CB PHE A 22 -3.798 5.307 -3.752 1.00 0.00 C ATOM 305 CG PHE A 22 -3.841 5.420 -5.284 1.00 0.00 C ATOM 306 CD1 PHE A 22 -4.223 6.635 -5.868 1.00 0.00 C ATOM 307 CD2 PHE A 22 -3.506 4.340 -6.113 1.00 0.00 C ATOM 308 CE1 PHE A 22 -4.249 6.781 -7.258 1.00 0.00 C ATOM 309 CE2 PHE A 22 -3.531 4.483 -7.502 1.00 0.00 C ATOM 310 CZ PHE A 22 -3.901 5.703 -8.078 1.00 0.00 C ATOM 0 H PHE A 22 -1.395 5.903 -1.567 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.373 6.868 -3.972 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.558 4.282 -3.469 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.783 5.529 -3.342 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.500 7.467 -5.238 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.227 3.393 -5.675 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.537 7.724 -7.698 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.264 3.649 -8.134 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.918 5.812 -9.152 1.00 0.00 H new ATOM 320 N ILE A 23 -3.373 8.492 -2.177 1.00 0.00 N ATOM 321 CA ILE A 23 -3.966 9.335 -1.136 1.00 0.00 C ATOM 322 C ILE A 23 -3.245 9.122 0.183 1.00 0.00 C ATOM 323 O ILE A 23 -3.870 9.204 1.227 1.00 0.00 O ATOM 324 CB ILE A 23 -5.520 9.183 -1.066 1.00 0.00 C ATOM 325 CG1 ILE A 23 -6.155 9.078 -2.491 1.00 0.00 C ATOM 326 CG2 ILE A 23 -6.205 10.319 -0.245 1.00 0.00 C ATOM 327 CD1 ILE A 23 -5.957 10.340 -3.375 1.00 0.00 C ATOM 0 H ILE A 23 -2.951 9.001 -2.954 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.818 10.383 -1.398 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.704 8.248 -0.536 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.725 8.218 -3.005 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.223 8.886 -2.387 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.283 10.159 -0.232 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.825 10.310 0.776 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.987 11.283 -0.705 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.428 10.182 -4.345 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.412 11.201 -2.887 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.892 10.523 -3.514 1.00 0.00 H new ATOM 339 N ASN A 24 -1.911 8.870 0.166 1.00 0.00 N ATOM 340 CA ASN A 24 -1.151 8.807 1.418 1.00 0.00 C ATOM 341 C ASN A 24 0.329 9.025 1.141 1.00 0.00 C ATOM 342 O ASN A 24 0.894 9.979 1.656 1.00 0.00 O ATOM 343 CB ASN A 24 -1.313 7.512 2.259 1.00 0.00 C ATOM 344 CG ASN A 24 -2.742 7.046 2.381 1.00 0.00 C ATOM 345 OD1 ASN A 24 -3.271 6.326 1.367 1.00 0.00 O flip ATOM 346 ND2 ASN A 24 -3.379 7.334 3.381 1.00 0.00 N flip ATOM 0 H ASN A 24 -1.362 8.713 -0.679 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.581 9.603 2.026 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.718 6.718 1.807 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.909 7.684 3.257 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.943 7.879 4.124 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.348 7.029 3.474 1.00 0.00 H new ATOM 353 N TRP A 25 0.969 8.152 0.322 1.00 0.00 N ATOM 354 CA TRP A 25 2.400 8.303 0.049 1.00 0.00 C ATOM 355 C TRP A 25 2.724 9.592 -0.677 1.00 0.00 C ATOM 356 O TRP A 25 3.849 10.051 -0.552 1.00 0.00 O ATOM 357 CB TRP A 25 3.006 7.072 -0.693 1.00 0.00 C ATOM 358 CG TRP A 25 3.196 7.196 -2.190 1.00 0.00 C ATOM 359 CD1 TRP A 25 4.363 7.030 -2.834 1.00 0.00 C ATOM 360 CD2 TRP A 25 2.166 7.513 -3.255 1.00 0.00 C ATOM 361 NE1 TRP A 25 4.198 7.211 -4.120 1.00 0.00 N ATOM 362 CE2 TRP A 25 2.922 7.516 -4.413 1.00 0.00 C ATOM 363 CE3 TRP A 25 0.797 7.773 -3.293 1.00 0.00 C ATOM 364 CZ2 TRP A 25 2.372 7.807 -5.661 1.00 0.00 C ATOM 365 CZ3 TRP A 25 0.251 8.173 -4.522 1.00 0.00 C ATOM 366 CH2 TRP A 25 1.016 8.153 -5.697 1.00 0.00 C ATOM 0 H TRP A 25 0.523 7.362 -0.144 1.00 0.00 H new ATOM 0 HA TRP A 25 2.877 8.355 1.028 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.975 6.851 -0.246 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.363 6.212 -0.503 1.00 0.00 H new ATOM 0 HD1 TRP A 25 5.301 6.783 -2.360 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.943 7.131 -4.812 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.181 7.671 -2.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.967 7.767 -6.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.777 8.502 -4.564 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.554 8.407 -6.640 1.00 0.00 H new ATOM 377 N LEU A 26 1.759 10.187 -1.421 1.00 0.00 N ATOM 378 CA LEU A 26 1.970 11.470 -2.104 1.00 0.00 C ATOM 379 C LEU A 26 1.154 12.586 -1.461 1.00 0.00 C ATOM 380 O LEU A 26 1.259 13.708 -1.928 1.00 0.00 O ATOM 381 CB LEU A 26 1.507 11.240 -3.574 1.00 0.00 C ATOM 382 CG LEU A 26 1.999 12.278 -4.627 1.00 0.00 C ATOM 383 CD1 LEU A 26 3.465 11.996 -5.063 1.00 0.00 C ATOM 384 CD2 LEU A 26 1.073 12.234 -5.877 1.00 0.00 C ATOM 0 H LEU A 26 0.829 9.791 -1.558 1.00 0.00 H new ATOM 0 HA LEU A 26 3.013 11.779 -2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.842 10.251 -3.887 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.417 11.227 -3.591 1.00 0.00 H new ATOM 0 HG LEU A 26 1.963 13.266 -4.167 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.775 12.739 -5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.120 12.050 -4.193 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.529 11.001 -5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.419 12.961 -6.612 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.099 11.236 -6.314 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.052 12.475 -5.582 1.00 0.00 H new ATOM 396 N ILE A 27 0.334 12.318 -0.413 1.00 0.00 N ATOM 397 CA ILE A 27 -0.602 13.304 0.148 1.00 0.00 C ATOM 398 C ILE A 27 -0.273 13.543 1.612 1.00 0.00 C ATOM 399 O ILE A 27 -0.071 14.681 2.005 1.00 0.00 O ATOM 400 CB ILE A 27 -2.069 12.788 -0.073 1.00 0.00 C ATOM 401 CG1 ILE A 27 -2.778 13.456 -1.295 1.00 0.00 C ATOM 402 CG2 ILE A 27 -2.989 12.941 1.177 1.00 0.00 C ATOM 403 CD1 ILE A 27 -2.039 13.265 -2.645 1.00 0.00 C ATOM 0 H ILE A 27 0.309 11.414 0.059 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.509 14.266 -0.356 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.933 11.725 -0.272 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.784 13.047 -1.384 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.884 14.523 -1.100 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.984 12.563 0.945 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.570 12.374 2.009 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.056 13.993 1.453 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.598 13.759 -3.439 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.042 13.700 -2.579 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.957 12.201 -2.867 1.00 0.00 H new ATOM 415 N GLN A 28 -0.218 12.488 2.458 1.00 0.00 N ATOM 416 CA GLN A 28 0.041 12.680 3.886 1.00 0.00 C ATOM 417 C GLN A 28 1.484 13.107 4.086 1.00 0.00 C ATOM 418 O GLN A 28 1.781 13.738 5.089 1.00 0.00 O ATOM 419 CB GLN A 28 -0.235 11.347 4.648 1.00 0.00 C ATOM 420 CG GLN A 28 -0.584 11.556 6.148 1.00 0.00 C ATOM 421 CD GLN A 28 -2.016 12.008 6.318 1.00 0.00 C ATOM 422 OE1 GLN A 28 -2.242 13.165 6.630 1.00 0.00 O ATOM 423 NE2 GLN A 28 -3.011 11.113 6.116 1.00 0.00 N ATOM 0 H GLN A 28 -0.348 11.517 2.175 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.617 13.456 4.277 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.057 10.822 4.161 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.643 10.705 4.573 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.426 10.626 6.694 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.088 12.297 6.581 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.788 10.152 5.856 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.984 11.399 6.224 1.00 0.00 H new ATOM 432 N THR A 29 2.396 12.758 3.141 1.00 0.00 N ATOM 433 CA THR A 29 3.819 13.053 3.316 1.00 0.00 C ATOM 434 C THR A 29 4.214 14.439 2.844 1.00 0.00 C ATOM 435 O THR A 29 5.332 14.827 3.145 1.00 0.00 O ATOM 436 CB THR A 29 4.640 11.999 2.527 1.00 0.00 C ATOM 437 OG1 THR A 29 4.205 12.085 1.157 1.00 0.00 O ATOM 438 CG2 THR A 29 4.412 10.568 3.090 1.00 0.00 C ATOM 0 H THR A 29 2.165 12.281 2.270 1.00 0.00 H new ATOM 0 HA THR A 29 4.027 13.015 4.385 1.00 0.00 H new ATOM 0 HB THR A 29 5.708 12.197 2.615 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.010 11.186 0.819 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.001 9.853 2.516 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.719 10.535 4.135 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.355 10.311 3.014 1.00 0.00 H new ATOM 446 N LYS A 30 3.351 15.199 2.120 1.00 0.00 N ATOM 447 CA LYS A 30 3.747 16.531 1.646 1.00 0.00 C ATOM 448 C LYS A 30 2.626 17.545 1.813 1.00 0.00 C ATOM 449 O LYS A 30 2.524 18.445 0.993 1.00 0.00 O ATOM 450 CB LYS A 30 4.239 16.428 0.169 1.00 0.00 C ATOM 451 CG LYS A 30 3.133 15.829 -0.746 1.00 0.00 C ATOM 452 CD LYS A 30 3.288 16.142 -2.264 1.00 0.00 C ATOM 453 CE LYS A 30 4.372 15.284 -2.963 1.00 0.00 C ATOM 454 NZ LYS A 30 4.387 15.554 -4.420 1.00 0.00 N ATOM 0 H LYS A 30 2.406 14.914 1.863 1.00 0.00 H new ATOM 0 HA LYS A 30 4.571 16.896 2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.521 17.416 -0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.132 15.805 0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.121 14.747 -0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.165 16.202 -0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.331 15.980 -2.760 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.535 17.196 -2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.350 15.505 -2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.178 14.226 -2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.119 14.971 -4.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.458 15.321 -4.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.594 16.560 -4.585 1.00 0.00 H new ATOM 468 N ILE A 31 1.777 17.418 2.866 1.00 0.00 N ATOM 469 CA ILE A 31 0.651 18.344 3.059 1.00 0.00 C ATOM 470 C ILE A 31 0.385 18.510 4.544 1.00 0.00 C ATOM 471 O ILE A 31 0.432 19.629 5.035 1.00 0.00 O ATOM 472 CB ILE A 31 -0.667 17.892 2.347 1.00 0.00 C ATOM 473 CG1 ILE A 31 -0.421 17.610 0.836 1.00 0.00 C ATOM 474 CG2 ILE A 31 -1.788 18.954 2.545 1.00 0.00 C ATOM 475 CD1 ILE A 31 -1.670 17.107 0.068 1.00 0.00 C ATOM 0 H ILE A 31 1.856 16.693 3.579 1.00 0.00 H new ATOM 0 HA ILE A 31 0.945 19.289 2.601 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.998 16.960 2.805 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.061 18.523 0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.372 16.868 0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.697 18.622 2.043 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.987 19.079 3.609 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.467 19.906 2.122 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.410 16.936 -0.977 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.020 16.175 0.513 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.460 17.856 0.127 1.00 0.00 H new ATOM 487 N THR A 32 0.091 17.409 5.277 1.00 0.00 N ATOM 488 CA THR A 32 -0.190 17.524 6.707 1.00 0.00 C ATOM 489 C THR A 32 0.990 18.126 7.442 1.00 0.00 C ATOM 490 O THR A 32 0.763 18.733 8.478 1.00 0.00 O ATOM 491 CB THR A 32 -0.608 16.145 7.305 1.00 0.00 C ATOM 492 OG1 THR A 32 -1.879 15.733 6.760 1.00 0.00 O ATOM 493 CG2 THR A 32 -0.788 16.196 8.843 1.00 0.00 C ATOM 0 H THR A 32 0.046 16.461 4.904 1.00 0.00 H new ATOM 0 HA THR A 32 -1.033 18.202 6.839 1.00 0.00 H new ATOM 0 HB THR A 32 0.193 15.451 7.050 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.808 14.816 6.421 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.079 15.211 9.208 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.151 16.493 9.310 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.563 16.920 9.095 1.00 0.00 H new ATOM 501 N ASP A 33 2.242 17.983 6.940 1.00 0.00 N ATOM 502 CA ASP A 33 3.395 18.570 7.629 1.00 0.00 C ATOM 503 C ASP A 33 3.538 17.893 8.968 1.00 0.00 C ATOM 504 O ASP A 33 3.555 18.528 10.010 1.00 0.00 O ATOM 505 CB ASP A 33 3.317 20.120 7.744 1.00 0.00 C ATOM 506 CG ASP A 33 3.120 20.802 6.412 1.00 0.00 C ATOM 507 OD1 ASP A 33 3.148 20.110 5.356 1.00 0.00 O ATOM 508 OD2 ASP A 33 2.937 22.052 6.418 1.00 0.00 O ATOM 0 H ASP A 33 2.466 17.478 6.082 1.00 0.00 H new ATOM 0 HA ASP A 33 4.291 18.393 7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 33 2.495 20.388 8.408 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.233 20.491 8.204 1.00 0.00 H new TER 513 ASP A 33