USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 338 hydrogens (18 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 NoAdj-H: A 12 DPN H : A 12 DPN N : A 11 THR C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 79:sc= 0.773 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -156:sc= -1.32 (180deg=-1.89) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 30 GLN : amide:sc= 0.644 K(o=0.64,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.056) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.248 K(o=-0.25,f=-1.8) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -22.488 20.555 -19.060 0.00 9.11 N ATOM 2 CA SER A 1 -23.130 20.563 -17.738 0.00 9.61 C ATOM 3 C SER A 1 -22.236 19.904 -16.706 0.00 9.21 C ATOM 4 O SER A 1 -21.761 20.597 -15.815 0.00 9.97 O ATOM 5 CB SER A 1 -24.511 19.925 -17.801 0.00 10.27 C ATOM 6 OG SER A 1 -25.255 20.685 -18.728 0.00 11.01 O ATOM 0 H1 SER A 1 -23.115 21.010 -19.753 0.00 9.11 H new ATOM 0 H2 SER A 1 -21.589 21.075 -19.012 0.00 9.11 H new ATOM 0 H3 SER A 1 -22.305 19.573 -19.351 0.00 9.11 H new ATOM 0 HA SER A 1 -23.274 21.597 -17.425 0.00 9.61 H new ATOM 0 HB2 SER A 1 -24.444 18.884 -18.116 0.00 10.27 H new ATOM 0 HB3 SER A 1 -24.988 19.932 -16.821 0.00 10.27 H new ATOM 0 HG SER A 1 -26.158 20.312 -18.807 0.00 11.01 H new ATOM 14 N GLU A 2 -21.948 18.610 -16.853 0.00 8.50 N ATOM 15 CA GLU A 2 -21.003 17.967 -15.958 0.00 8.54 C ATOM 16 C GLU A 2 -19.594 18.341 -16.410 0.00 7.56 C ATOM 17 O GLU A 2 -19.410 18.901 -17.496 0.00 7.03 O ATOM 18 CB GLU A 2 -21.189 16.443 -16.026 0.00 8.84 C ATOM 19 CG GLU A 2 -22.505 15.992 -15.385 0.00 10.11 C ATOM 20 CD GLU A 2 -22.491 16.236 -13.877 0.00 11.44 C ATOM 21 OE1 GLU A 2 -22.818 17.379 -13.490 0.00 12.28 O ATOM 22 OE2 GLU A 2 -22.132 15.291 -13.144 0.00 11.91 O ATOM 0 H GLU A 2 -22.349 18.003 -17.568 0.00 8.50 H new ATOM 0 HA GLU A 2 -21.165 18.293 -14.931 0.00 8.54 H new ATOM 0 HB2 GLU A 2 -21.165 16.122 -17.067 0.00 8.84 H new ATOM 0 HB3 GLU A 2 -20.355 15.954 -15.522 0.00 8.84 H new ATOM 0 HG2 GLU A 2 -23.337 16.532 -15.837 0.00 10.11 H new ATOM 0 HG3 GLU A 2 -22.666 14.933 -15.584 0.00 10.11 H new ATOM 29 N GLU A 3 -18.603 18.043 -15.572 0.00 7.65 N ATOM 30 CA GLU A 3 -17.219 18.363 -15.869 0.00 7.07 C ATOM 31 C GLU A 3 -16.629 17.295 -16.790 0.00 6.39 C ATOM 32 O GLU A 3 -17.113 16.163 -16.833 0.00 6.49 O ATOM 33 CB GLU A 3 -16.412 18.444 -14.563 0.00 7.60 C ATOM 34 CG GLU A 3 -16.612 19.806 -13.890 0.00 8.54 C ATOM 35 CD GLU A 3 -15.545 20.059 -12.823 0.00 9.52 C ATOM 36 OE1 GLU A 3 -14.380 20.266 -13.228 0.00 9.79 O ATOM 37 OE2 GLU A 3 -15.908 20.052 -11.626 0.00 10.44 O ATOM 0 H GLU A 3 -18.741 17.576 -14.676 0.00 7.65 H new ATOM 0 HA GLU A 3 -17.171 19.329 -16.372 0.00 7.07 H new ATOM 0 HB2 GLU A 3 -16.724 17.648 -13.886 0.00 7.60 H new ATOM 0 HB3 GLU A 3 -15.354 18.288 -14.773 0.00 7.60 H new ATOM 0 HG2 GLU A 3 -16.573 20.595 -14.641 0.00 8.54 H new ATOM 0 HG3 GLU A 3 -17.602 19.848 -13.435 0.00 8.54 H new ATOM 44 N PRO A 4 -15.571 17.645 -17.534 0.00 5.81 N ATOM 45 CA PRO A 4 -14.825 16.693 -18.335 0.00 5.26 C ATOM 46 C PRO A 4 -14.086 15.714 -17.416 0.00 4.51 C ATOM 47 O PRO A 4 -14.040 15.917 -16.202 0.00 4.43 O ATOM 48 CB PRO A 4 -13.871 17.554 -19.173 0.00 5.01 C ATOM 49 CG PRO A 4 -13.639 18.787 -18.304 0.00 4.97 C ATOM 50 CD PRO A 4 -14.976 18.968 -17.591 0.00 5.72 C ATOM 0 HA PRO A 4 -15.453 16.077 -18.979 0.00 5.26 H new ATOM 0 HB2 PRO A 4 -12.938 17.030 -19.382 0.00 5.01 H new ATOM 0 HB3 PRO A 4 -14.311 17.819 -20.135 0.00 5.01 H new ATOM 0 HG2 PRO A 4 -12.823 18.634 -17.597 0.00 4.97 H new ATOM 0 HG3 PRO A 4 -13.381 19.660 -18.904 0.00 4.97 H new ATOM 0 HD2 PRO A 4 -14.834 19.377 -16.591 0.00 5.72 H new ATOM 0 HD3 PRO A 4 -15.618 19.663 -18.132 0.00 5.72 H new ATOM 58 N PRO A 5 -13.479 14.656 -17.971 0.00 4.06 N ATOM 59 CA PRO A 5 -12.784 13.626 -17.206 0.00 3.37 C ATOM 60 C PRO A 5 -11.400 14.055 -16.723 0.00 2.61 C ATOM 61 O PRO A 5 -10.432 13.308 -16.838 0.00 2.18 O ATOM 62 CB PRO A 5 -12.759 12.415 -18.154 0.00 3.43 C ATOM 63 CG PRO A 5 -12.707 13.051 -19.538 0.00 3.94 C ATOM 64 CD PRO A 5 -13.614 14.263 -19.365 0.00 4.45 C ATOM 0 HA PRO A 5 -13.291 13.399 -16.268 0.00 3.37 H new ATOM 0 HB2 PRO A 5 -11.893 11.779 -17.971 0.00 3.43 H new ATOM 0 HB3 PRO A 5 -13.644 11.791 -18.032 0.00 3.43 H new ATOM 0 HG2 PRO A 5 -11.693 13.337 -19.818 0.00 3.94 H new ATOM 0 HG3 PRO A 5 -13.072 12.375 -20.311 0.00 3.94 H new ATOM 0 HD2 PRO A 5 -13.317 15.073 -20.031 0.00 4.45 H new ATOM 0 HD3 PRO A 5 -14.648 14.016 -19.604 0.00 4.45 H new ATOM 72 N ILE A 6 -11.295 15.218 -16.081 1.00 2.58 N ATOM 73 CA ILE A 6 -10.017 15.775 -15.697 1.00 2.04 C ATOM 74 C ILE A 6 -9.358 14.901 -14.639 1.00 1.68 C ATOM 75 O ILE A 6 -8.172 14.601 -14.708 1.00 1.16 O ATOM 76 CB ILE A 6 -10.210 17.258 -15.307 1.00 2.46 C ATOM 77 CG1 ILE A 6 -8.993 18.141 -15.636 1.00 2.21 C ATOM 78 CG2 ILE A 6 -10.702 17.467 -13.867 1.00 2.93 C ATOM 79 CD1 ILE A 6 -7.759 17.935 -14.754 1.00 2.07 C ATOM 0 H ILE A 6 -12.096 15.792 -15.817 1.00 2.58 H new ATOM 0 HA ILE A 6 -9.314 15.775 -16.530 1.00 2.04 H new ATOM 0 HB ILE A 6 -11.022 17.599 -15.950 1.00 2.46 H new ATOM 0 HG12 ILE A 6 -8.708 17.962 -16.673 1.00 2.21 H new ATOM 0 HG13 ILE A 6 -9.296 19.185 -15.564 1.00 2.21 H new ATOM 0 HG21 ILE A 6 -10.812 18.534 -13.671 1.00 2.93 H new ATOM 0 HG22 ILE A 6 -11.665 16.973 -13.736 1.00 2.93 H new ATOM 0 HG23 ILE A 6 -9.979 17.043 -13.170 1.00 2.93 H new ATOM 0 HD11 ILE A 6 -6.965 18.609 -15.076 1.00 2.07 H new ATOM 0 HD12 ILE A 6 -8.015 18.146 -13.716 1.00 2.07 H new ATOM 0 HD13 ILE A 6 -7.417 16.904 -14.841 1.00 2.07 H new ATOM 91 N SER A 7 -10.145 14.433 -13.678 1.00 2.13 N ATOM 92 CA SER A 7 -9.659 13.576 -12.623 1.00 2.12 C ATOM 93 C SER A 7 -9.313 12.186 -13.116 1.00 1.60 C ATOM 94 O SER A 7 -8.548 11.485 -12.461 1.00 1.69 O ATOM 95 CB SER A 7 -10.694 13.532 -11.496 1.00 2.95 C ATOM 96 OG SER A 7 -10.346 14.439 -10.474 1.00 3.79 O ATOM 0 H SER A 7 -11.141 14.643 -13.615 1.00 2.13 H new ATOM 0 HA SER A 7 -8.727 13.995 -12.243 1.00 2.12 H new ATOM 0 HB2 SER A 7 -11.680 13.778 -11.889 1.00 2.95 H new ATOM 0 HB3 SER A 7 -10.756 12.522 -11.090 1.00 2.95 H new ATOM 0 HG SER A 7 -11.017 14.402 -9.761 1.00 3.79 H new ATOM 102 N LEU A 8 -9.858 11.777 -14.253 1.00 1.46 N ATOM 103 CA LEU A 8 -9.569 10.474 -14.820 1.00 1.26 C ATOM 104 C LEU A 8 -8.249 10.548 -15.575 1.00 0.95 C ATOM 105 O LEU A 8 -7.397 9.681 -15.410 1.00 0.95 O ATOM 106 CB LEU A 8 -10.762 10.042 -15.680 1.00 1.97 C ATOM 107 CG LEU A 8 -10.584 8.841 -16.625 1.00 1.95 C ATOM 108 CD1 LEU A 8 -9.814 9.177 -17.909 1.00 3.00 C ATOM 109 CD2 LEU A 8 -9.971 7.628 -15.922 1.00 2.65 C ATOM 0 H LEU A 8 -10.509 12.338 -14.803 1.00 1.46 H new ATOM 0 HA LEU A 8 -9.442 9.709 -14.054 1.00 1.26 H new ATOM 0 HB2 LEU A 8 -11.591 9.817 -15.009 1.00 1.97 H new ATOM 0 HB3 LEU A 8 -11.064 10.898 -16.284 1.00 1.97 H new ATOM 0 HG LEU A 8 -11.596 8.575 -16.930 1.00 1.95 H new ATOM 0 HD11 LEU A 8 -9.727 8.283 -18.526 1.00 3.00 H new ATOM 0 HD12 LEU A 8 -10.349 9.949 -18.462 1.00 3.00 H new ATOM 0 HD13 LEU A 8 -8.818 9.538 -17.652 1.00 3.00 H new ATOM 0 HD21 LEU A 8 -9.867 6.809 -16.634 1.00 2.65 H new ATOM 0 HD22 LEU A 8 -8.990 7.893 -15.528 1.00 2.65 H new ATOM 0 HD23 LEU A 8 -10.619 7.317 -15.103 1.00 2.65 H new ATOM 121 N ASP A 9 -8.042 11.602 -16.359 1.00 1.05 N ATOM 122 CA ASP A 9 -6.776 11.791 -17.057 1.00 1.17 C ATOM 123 C ASP A 9 -5.664 11.889 -16.016 1.00 0.90 C ATOM 124 O ASP A 9 -4.695 11.127 -16.030 1.00 1.33 O ATOM 125 CB ASP A 9 -6.831 13.045 -17.943 1.00 1.37 C ATOM 126 CG ASP A 9 -7.631 12.825 -19.228 1.00 2.92 C ATOM 127 OD1 ASP A 9 -7.626 11.676 -19.721 1.00 3.69 O ATOM 128 OD2 ASP A 9 -8.218 13.819 -19.712 1.00 4.07 O ATOM 0 H ASP A 9 -8.732 12.335 -16.526 1.00 1.05 H new ATOM 0 HA ASP A 9 -6.578 10.945 -17.715 1.00 1.17 H new ATOM 0 HB2 ASP A 9 -7.276 13.864 -17.379 1.00 1.37 H new ATOM 0 HB3 ASP A 9 -5.816 13.349 -18.199 1.00 1.37 H new ATOM 133 N LEU A 10 -5.819 12.806 -15.058 1.00 0.58 N ATOM 134 CA LEU A 10 -4.820 12.984 -14.014 1.00 1.10 C ATOM 135 C LEU A 10 -4.755 11.801 -13.052 1.00 1.14 C ATOM 136 O LEU A 10 -3.753 11.678 -12.351 1.00 1.42 O ATOM 137 CB LEU A 10 -5.005 14.307 -13.260 1.00 1.49 C ATOM 138 CG LEU A 10 -4.185 15.453 -13.877 1.00 2.29 C ATOM 139 CD1 LEU A 10 -4.520 16.758 -13.151 1.00 2.31 C ATOM 140 CD2 LEU A 10 -2.673 15.218 -13.741 1.00 3.83 C ATOM 0 H LEU A 10 -6.622 13.430 -14.988 1.00 0.58 H new ATOM 0 HA LEU A 10 -3.858 13.028 -14.524 1.00 1.10 H new ATOM 0 HB2 LEU A 10 -6.061 14.578 -13.261 1.00 1.49 H new ATOM 0 HB3 LEU A 10 -4.711 14.173 -12.219 1.00 1.49 H new ATOM 0 HG LEU A 10 -4.440 15.503 -14.936 1.00 2.29 H new ATOM 0 HD11 LEU A 10 -3.942 17.574 -13.584 1.00 2.31 H new ATOM 0 HD12 LEU A 10 -5.584 16.971 -13.257 1.00 2.31 H new ATOM 0 HD13 LEU A 10 -4.274 16.660 -12.094 1.00 2.31 H new ATOM 0 HD21 LEU A 10 -2.133 16.052 -14.190 1.00 3.83 H new ATOM 0 HD22 LEU A 10 -2.410 15.142 -12.686 1.00 3.83 H new ATOM 0 HD23 LEU A 10 -2.401 14.293 -14.250 1.00 3.83 H new ATOM 152 N THR A 11 -5.746 10.901 -13.016 1.00 0.97 N ATOM 153 CA THR A 11 -5.631 9.677 -12.227 1.00 1.07 C ATOM 154 C THR A 11 -4.352 8.922 -12.590 1.00 1.07 C ATOM 155 O THR A 11 -3.735 8.330 -11.714 1.00 1.15 O ATOM 156 CB THR A 11 -6.909 8.821 -12.309 1.00 1.15 C ATOM 157 OG1 THR A 11 -7.727 9.118 -11.199 1.00 1.45 O ATOM 158 CG2 THR A 11 -6.680 7.310 -12.304 1.00 1.68 C ATOM 0 H THR A 11 -6.627 10.999 -13.520 1.00 0.97 H new ATOM 0 HA THR A 11 -5.540 9.945 -11.174 1.00 1.07 H new ATOM 0 HB THR A 11 -7.363 9.074 -13.267 1.00 1.15 H new ATOM 0 HG1 THR A 11 -8.202 9.960 -11.358 1.00 1.45 H new ATOM 0 HG21 THR A 11 -7.639 6.796 -12.365 1.00 1.68 H new ATOM 0 HG22 THR A 11 -6.065 7.032 -13.160 1.00 1.68 H new ATOM 0 HG23 THR A 11 -6.172 7.022 -11.384 1.00 1.68 H new HETATM 166 N DPN A 12 -3.905 8.975 -13.848 1.00 1.01 N HETATM 167 CA DPN A 12 -2.616 8.422 -14.265 1.00 1.04 C HETATM 168 C DPN A 12 -1.479 8.854 -13.326 1.00 0.99 C HETATM 169 O DPN A 12 -0.659 8.039 -12.904 1.00 1.06 O HETATM 170 CB DPN A 12 -2.690 6.890 -14.385 1.00 1.22 C HETATM 171 CG DPN A 12 -3.987 6.313 -14.917 1.00 0.81 C HETATM 172 CD1 DPN A 12 -4.677 6.934 -15.975 1.00 1.78 C HETATM 173 CD2 DPN A 12 -4.526 5.158 -14.316 1.00 1.78 C HETATM 174 CE1 DPN A 12 -5.910 6.421 -16.409 1.00 1.77 C HETATM 175 CE2 DPN A 12 -5.756 4.640 -14.756 1.00 1.89 C HETATM 176 CZ DPN A 12 -6.452 5.276 -15.799 1.00 1.04 C HETATM 0 HZ DPN A 12 -7.411 4.882 -16.135 1.00 1.04 H new HETATM 0 HE2 DPN A 12 -6.170 3.746 -14.289 1.00 1.89 H new HETATM 0 HE1 DPN A 12 -6.448 6.911 -17.220 1.00 1.77 H new HETATM 0 HD2 DPN A 12 -3.987 4.665 -13.507 1.00 1.78 H new HETATM 0 HD1 DPN A 12 -4.254 7.815 -16.458 1.00 1.78 H new HETATM 0 HB3 DPN A 12 -1.879 6.559 -15.034 1.00 1.22 H new HETATM 0 HB2 DPN A 12 -2.505 6.462 -13.400 1.00 1.22 H new HETATM 0 HA DPN A 12 -2.388 8.828 -15.251 1.00 1.04 H new HETATM 0 H2 DPN A 12 -4.747 8.767 -14.385 1.00 1.01 H new ATOM 186 N HIS A 13 -1.412 10.142 -12.990 1.00 0.89 N ATOM 187 CA HIS A 13 -0.390 10.638 -12.078 1.00 0.85 C ATOM 188 C HIS A 13 -0.742 10.264 -10.635 1.00 0.75 C ATOM 189 O HIS A 13 0.102 9.790 -9.878 1.00 0.67 O ATOM 190 CB HIS A 13 -0.208 12.152 -12.271 1.00 0.91 C ATOM 191 CG HIS A 13 1.231 12.580 -12.131 1.00 1.24 C ATOM 192 ND1 HIS A 13 2.152 12.644 -13.156 1.00 2.35 N ATOM 193 CD2 HIS A 13 1.868 12.946 -10.976 1.00 1.66 C ATOM 194 CE1 HIS A 13 3.318 13.047 -12.624 1.00 2.33 C ATOM 195 NE2 HIS A 13 3.195 13.244 -11.303 1.00 1.89 N ATOM 0 H HIS A 13 -2.053 10.856 -13.336 1.00 0.89 H new ATOM 0 HA HIS A 13 0.567 10.167 -12.302 1.00 0.85 H new ATOM 0 HB2 HIS A 13 -0.575 12.437 -13.257 1.00 0.91 H new ATOM 0 HB3 HIS A 13 -0.816 12.685 -11.539 1.00 0.91 H new ATOM 0 HD2 HIS A 13 1.426 12.996 -9.992 1.00 1.66 H new ATOM 0 HE1 HIS A 13 4.230 13.193 -13.184 1.00 2.33 H new ATOM 0 HE2 HIS A 13 3.926 13.551 -10.662 1.00 1.89 H new ATOM 203 N LEU A 14 -2.008 10.442 -10.254 1.00 0.78 N ATOM 204 CA LEU A 14 -2.505 10.225 -8.900 1.00 0.72 C ATOM 205 C LEU A 14 -2.605 8.743 -8.555 1.00 0.69 C ATOM 206 O LEU A 14 -2.948 8.406 -7.425 1.00 0.64 O ATOM 207 CB LEU A 14 -3.882 10.880 -8.718 1.00 0.90 C ATOM 208 CG LEU A 14 -3.915 12.382 -9.034 1.00 2.02 C ATOM 209 CD1 LEU A 14 -5.369 12.861 -9.065 1.00 3.00 C ATOM 210 CD2 LEU A 14 -3.130 13.183 -7.995 1.00 2.91 C ATOM 0 H LEU A 14 -2.735 10.750 -10.900 1.00 0.78 H new ATOM 0 HA LEU A 14 -1.785 10.685 -8.224 1.00 0.72 H new ATOM 0 HB2 LEU A 14 -4.601 10.370 -9.359 1.00 0.90 H new ATOM 0 HB3 LEU A 14 -4.209 10.730 -7.689 1.00 0.90 H new ATOM 0 HG LEU A 14 -3.449 12.541 -10.006 1.00 2.02 H new ATOM 0 HD11 LEU A 14 -5.396 13.927 -9.289 1.00 3.00 H new ATOM 0 HD12 LEU A 14 -5.916 12.315 -9.834 1.00 3.00 H new ATOM 0 HD13 LEU A 14 -5.832 12.682 -8.094 1.00 3.00 H new ATOM 0 HD21 LEU A 14 -3.172 14.243 -8.245 1.00 2.91 H new ATOM 0 HD22 LEU A 14 -3.566 13.026 -7.009 1.00 2.91 H new ATOM 0 HD23 LEU A 14 -2.091 12.852 -7.989 1.00 2.91 H new HETATM 222 N AIB A 15 -2.292 7.847 -9.492 1.00 0.77 N HETATM 223 CA AIB A 15 -2.121 6.424 -9.269 1.00 0.78 C HETATM 224 C AIB A 15 -0.977 6.229 -8.271 1.00 0.61 C HETATM 225 O AIB A 15 -0.996 5.309 -7.458 1.00 0.57 O HETATM 226 CB1 AIB A 15 -1.772 5.745 -10.597 1.00 0.93 C HETATM 227 CB2 AIB A 15 -3.448 5.810 -8.792 1.00 0.88 C HETATM 0 H AIB A 15 -2.146 8.112 -10.466 1.00 0.77 H new HETATM 0 HB11 AIB A 15 -1.642 4.675 -10.435 1.00 0.93 H new HETATM 0 HB12 AIB A 15 -2.578 5.909 -11.312 1.00 0.93 H new HETATM 0 HB13 AIB A 15 -0.847 6.167 -10.990 1.00 0.93 H new HETATM 0 HB21 AIB A 15 -3.315 4.741 -8.626 1.00 0.88 H new HETATM 0 HB22 AIB A 15 -3.756 6.287 -7.861 1.00 0.88 H new HETATM 0 HB23 AIB A 15 -4.215 5.967 -9.551 1.00 0.88 H new ATOM 235 N ARG A 16 0.021 7.121 -8.276 1.00 0.53 N ATOM 236 CA ARG A 16 1.059 7.063 -7.254 1.00 0.41 C ATOM 237 C ARG A 16 0.555 7.491 -5.869 1.00 0.32 C ATOM 238 O ARG A 16 1.324 7.529 -4.921 1.00 0.54 O ATOM 239 CB ARG A 16 2.304 7.849 -7.689 1.00 0.49 C ATOM 240 CG ARG A 16 3.333 6.943 -8.378 1.00 0.80 C ATOM 241 CD ARG A 16 2.768 6.213 -9.603 1.00 0.84 C ATOM 242 NE ARG A 16 3.852 5.592 -10.380 1.00 1.15 N ATOM 243 CZ ARG A 16 3.699 4.730 -11.392 1.00 1.48 C ATOM 244 NH1 ARG A 16 2.482 4.310 -11.740 1.00 2.16 N ATOM 245 NH2 ARG A 16 4.768 4.289 -12.058 1.00 1.77 N ATOM 0 H ARG A 16 0.127 7.871 -8.959 1.00 0.53 H new ATOM 0 HA ARG A 16 1.348 6.017 -7.151 1.00 0.41 H new ATOM 0 HB2 ARG A 16 2.011 8.649 -8.368 1.00 0.49 H new ATOM 0 HB3 ARG A 16 2.759 8.321 -6.818 1.00 0.49 H new ATOM 0 HG2 ARG A 16 4.190 7.543 -8.684 1.00 0.80 H new ATOM 0 HG3 ARG A 16 3.699 6.208 -7.661 1.00 0.80 H new ATOM 0 HD2 ARG A 16 2.059 5.450 -9.283 1.00 0.84 H new ATOM 0 HD3 ARG A 16 2.219 6.915 -10.231 1.00 0.84 H new ATOM 0 HE ARG A 16 4.807 5.841 -10.124 1.00 1.15 H new ATOM 0 HH11 ARG A 16 1.663 4.646 -11.234 1.00 2.16 H new ATOM 0 HH12 ARG A 16 2.371 3.653 -12.512 1.00 2.16 H new ATOM 0 HH21 ARG A 16 5.700 4.609 -11.795 1.00 1.77 H new ATOM 0 HH22 ARG A 16 4.653 3.632 -12.830 1.00 1.77 H new ATOM 259 N GLU A 17 -0.743 7.726 -5.725 1.00 0.34 N ATOM 260 CA GLU A 17 -1.426 7.993 -4.481 1.00 0.42 C ATOM 261 C GLU A 17 -2.328 6.785 -4.214 1.00 0.47 C ATOM 262 O GLU A 17 -2.123 6.006 -3.291 1.00 0.45 O ATOM 263 CB GLU A 17 -2.187 9.317 -4.623 1.00 0.61 C ATOM 264 CG GLU A 17 -1.896 10.327 -3.515 1.00 0.70 C ATOM 265 CD GLU A 17 -0.410 10.678 -3.445 1.00 1.95 C ATOM 266 OE1 GLU A 17 0.059 11.363 -4.381 1.00 2.97 O ATOM 267 OE2 GLU A 17 0.224 10.244 -2.460 1.00 3.25 O ATOM 0 H GLU A 17 -1.377 7.734 -6.524 1.00 0.34 H new ATOM 0 HA GLU A 17 -0.757 8.114 -3.629 1.00 0.42 H new ATOM 0 HB2 GLU A 17 -1.936 9.766 -5.584 1.00 0.61 H new ATOM 0 HB3 GLU A 17 -3.257 9.109 -4.638 1.00 0.61 H new ATOM 0 HG2 GLU A 17 -2.476 11.234 -3.688 1.00 0.70 H new ATOM 0 HG3 GLU A 17 -2.219 9.919 -2.557 1.00 0.70 H new ATOM 274 N VAL A 18 -3.301 6.530 -5.082 1.00 0.60 N ATOM 275 CA VAL A 18 -4.333 5.548 -4.764 1.00 0.72 C ATOM 276 C VAL A 18 -3.842 4.120 -4.982 1.00 0.65 C ATOM 277 O VAL A 18 -4.527 3.175 -4.602 1.00 0.72 O ATOM 278 CB VAL A 18 -5.619 5.837 -5.575 1.00 0.93 C ATOM 279 CG1 VAL A 18 -5.973 4.828 -6.681 1.00 1.05 C ATOM 280 CG2 VAL A 18 -6.818 5.868 -4.636 1.00 1.11 C ATOM 0 H VAL A 18 -3.398 6.978 -5.993 1.00 0.60 H new ATOM 0 HA VAL A 18 -4.570 5.640 -3.704 1.00 0.72 H new ATOM 0 HB VAL A 18 -5.404 6.788 -6.062 1.00 0.93 H new ATOM 0 HG11 VAL A 18 -6.893 5.139 -7.176 1.00 1.05 H new ATOM 0 HG12 VAL A 18 -5.164 4.788 -7.410 1.00 1.05 H new ATOM 0 HG13 VAL A 18 -6.114 3.841 -6.241 1.00 1.05 H new ATOM 0 HG21 VAL A 18 -7.723 6.072 -5.208 1.00 1.11 H new ATOM 0 HG22 VAL A 18 -6.914 4.904 -4.136 1.00 1.11 H new ATOM 0 HG23 VAL A 18 -6.676 6.651 -3.891 1.00 1.11 H new ATOM 290 N LEU A 19 -2.662 3.945 -5.577 1.00 0.56 N ATOM 291 CA LEU A 19 -2.048 2.658 -5.802 1.00 0.56 C ATOM 292 C LEU A 19 -0.719 2.574 -5.083 1.00 0.42 C ATOM 293 O LEU A 19 -0.444 1.538 -4.507 1.00 0.43 O ATOM 294 CB LEU A 19 -1.935 2.374 -7.298 1.00 0.71 C ATOM 295 CG LEU A 19 -1.772 0.872 -7.581 1.00 0.83 C ATOM 296 CD1 LEU A 19 -2.487 0.521 -8.887 1.00 1.06 C ATOM 297 CD2 LEU A 19 -0.298 0.472 -7.714 1.00 0.90 C ATOM 0 H LEU A 19 -2.100 4.723 -5.921 1.00 0.56 H new ATOM 0 HA LEU A 19 -2.682 1.876 -5.383 1.00 0.56 H new ATOM 0 HB2 LEU A 19 -2.824 2.746 -7.807 1.00 0.71 H new ATOM 0 HB3 LEU A 19 -1.083 2.916 -7.708 1.00 0.71 H new ATOM 0 HG LEU A 19 -2.204 0.330 -6.739 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -2.373 -0.544 -9.090 1.00 1.06 H new ATOM 0 HD12 LEU A 19 -3.546 0.762 -8.798 1.00 1.06 H new ATOM 0 HD13 LEU A 19 -2.052 1.095 -9.705 1.00 1.06 H new ATOM 0 HD21 LEU A 19 -0.228 -0.597 -7.914 1.00 0.90 H new ATOM 0 HD22 LEU A 19 0.156 1.025 -8.536 1.00 0.90 H new ATOM 0 HD23 LEU A 19 0.227 0.703 -6.787 1.00 0.90 H new ATOM 309 N GLU A 20 0.118 3.610 -5.073 1.00 0.34 N ATOM 310 CA GLU A 20 1.343 3.524 -4.290 1.00 0.34 C ATOM 311 C GLU A 20 1.023 3.626 -2.807 1.00 0.27 C ATOM 312 O GLU A 20 1.513 2.816 -2.034 1.00 0.33 O ATOM 313 CB GLU A 20 2.382 4.581 -4.669 1.00 0.49 C ATOM 314 CG GLU A 20 3.795 4.061 -4.368 1.00 0.79 C ATOM 315 CD GLU A 20 4.724 5.167 -3.868 1.00 2.27 C ATOM 316 OE1 GLU A 20 5.255 5.898 -4.733 1.00 2.96 O ATOM 317 OE2 GLU A 20 4.909 5.239 -2.633 1.00 3.58 O ATOM 0 H GLU A 20 -0.022 4.485 -5.578 1.00 0.34 H new ATOM 0 HA GLU A 20 1.785 2.554 -4.516 1.00 0.34 H new ATOM 0 HB2 GLU A 20 2.294 4.826 -5.727 1.00 0.49 H new ATOM 0 HB3 GLU A 20 2.198 5.500 -4.112 1.00 0.49 H new ATOM 0 HG2 GLU A 20 3.738 3.271 -3.619 1.00 0.79 H new ATOM 0 HG3 GLU A 20 4.216 3.615 -5.269 1.00 0.79 H new ATOM 324 N MET A 21 0.198 4.592 -2.401 1.00 0.30 N ATOM 325 CA MET A 21 -0.155 4.746 -0.998 1.00 0.46 C ATOM 326 C MET A 21 -0.991 3.559 -0.586 1.00 0.46 C ATOM 327 O MET A 21 -0.701 2.943 0.428 1.00 0.50 O ATOM 328 CB MET A 21 -0.942 6.026 -0.716 1.00 0.65 C ATOM 329 CG MET A 21 -0.473 6.682 0.582 1.00 1.02 C ATOM 330 SD MET A 21 -1.629 7.917 1.232 1.00 2.87 S ATOM 331 CE MET A 21 -2.011 8.793 -0.306 1.00 2.69 C ATOM 0 H MET A 21 -0.234 5.274 -3.024 1.00 0.30 H new ATOM 0 HA MET A 21 0.773 4.808 -0.429 1.00 0.46 H new ATOM 0 HB2 MET A 21 -0.819 6.723 -1.545 1.00 0.65 H new ATOM 0 HB3 MET A 21 -2.005 5.796 -0.648 1.00 0.65 H new ATOM 0 HG2 MET A 21 -0.320 5.909 1.335 1.00 1.02 H new ATOM 0 HG3 MET A 21 0.493 7.156 0.411 1.00 1.02 H new ATOM 0 HE1 MET A 21 -2.344 9.805 -0.075 1.00 2.69 H new ATOM 0 HE2 MET A 21 -1.119 8.838 -0.930 1.00 2.69 H new ATOM 0 HE3 MET A 21 -2.801 8.264 -0.839 1.00 2.69 H new ATOM 341 N ALA A 22 -2.028 3.229 -1.360 1.00 0.47 N ATOM 342 CA ALA A 22 -2.854 2.082 -0.983 1.00 0.56 C ATOM 343 C ALA A 22 -2.012 0.806 -0.895 1.00 0.44 C ATOM 344 O ALA A 22 -2.112 0.047 0.068 1.00 0.46 O ATOM 345 CB ALA A 22 -4.011 1.890 -1.960 1.00 0.68 C ATOM 0 H ALA A 22 -2.307 3.714 -2.213 1.00 0.47 H new ATOM 0 HA ALA A 22 -3.272 2.287 0.002 1.00 0.56 H new ATOM 0 HB1 ALA A 22 -4.607 1.030 -1.654 1.00 0.68 H new ATOM 0 HB2 ALA A 22 -4.637 2.783 -1.963 1.00 0.68 H new ATOM 0 HB3 ALA A 22 -3.617 1.720 -2.962 1.00 0.68 H new ATOM 351 N ARG A 23 -1.172 0.550 -1.902 1.00 0.34 N ATOM 352 CA ARG A 23 -0.370 -0.666 -1.921 1.00 0.32 C ATOM 353 C ARG A 23 0.643 -0.652 -0.787 1.00 0.25 C ATOM 354 O ARG A 23 0.974 -1.706 -0.266 1.00 0.29 O ATOM 355 CB ARG A 23 0.326 -0.843 -3.274 1.00 0.44 C ATOM 356 CG ARG A 23 1.084 -2.172 -3.371 1.00 1.44 C ATOM 357 CD ARG A 23 2.575 -1.974 -3.688 1.00 2.79 C ATOM 358 NE ARG A 23 2.862 -2.231 -5.107 1.00 2.77 N ATOM 359 CZ ARG A 23 3.039 -3.448 -5.639 1.00 3.05 C ATOM 360 NH1 ARG A 23 2.954 -4.534 -4.868 1.00 3.70 N ATOM 361 NH2 ARG A 23 3.295 -3.581 -6.941 1.00 3.69 N ATOM 0 H ARG A 23 -1.034 1.164 -2.705 1.00 0.34 H new ATOM 0 HA ARG A 23 -1.036 -1.517 -1.776 1.00 0.32 H new ATOM 0 HB2 ARG A 23 -0.416 -0.792 -4.071 1.00 0.44 H new ATOM 0 HB3 ARG A 23 1.021 -0.019 -3.433 1.00 0.44 H new ATOM 0 HG2 ARG A 23 0.984 -2.714 -2.430 1.00 1.44 H new ATOM 0 HG3 ARG A 23 0.630 -2.791 -4.145 1.00 1.44 H new ATOM 0 HD2 ARG A 23 2.870 -0.956 -3.434 1.00 2.79 H new ATOM 0 HD3 ARG A 23 3.172 -2.643 -3.068 1.00 2.79 H new ATOM 0 HE ARG A 23 2.931 -1.426 -5.730 1.00 2.77 H new ATOM 0 HH11 ARG A 23 2.754 -4.438 -3.872 1.00 3.70 H new ATOM 0 HH12 ARG A 23 3.089 -5.460 -5.274 1.00 3.70 H new ATOM 0 HH21 ARG A 23 3.357 -2.755 -7.536 1.00 3.69 H new ATOM 0 HH22 ARG A 23 3.429 -4.509 -7.342 1.00 3.69 H new ATOM 375 N ALA A 24 1.179 0.508 -0.429 1.00 0.32 N ATOM 376 CA ALA A 24 2.160 0.643 0.625 1.00 0.48 C ATOM 377 C ALA A 24 1.520 0.339 1.967 1.00 0.52 C ATOM 378 O ALA A 24 2.050 -0.471 2.707 1.00 0.55 O ATOM 379 CB ALA A 24 2.768 2.042 0.633 1.00 0.62 C ATOM 0 H ALA A 24 0.936 1.393 -0.874 1.00 0.32 H new ATOM 0 HA ALA A 24 2.963 -0.071 0.441 1.00 0.48 H new ATOM 0 HB1 ALA A 24 3.502 2.115 1.435 1.00 0.62 H new ATOM 0 HB2 ALA A 24 3.255 2.232 -0.323 1.00 0.62 H new ATOM 0 HB3 ALA A 24 1.982 2.780 0.792 1.00 0.62 H new ATOM 385 N GLU A 25 0.387 0.960 2.283 1.00 0.57 N ATOM 386 CA GLU A 25 -0.371 0.740 3.505 1.00 0.72 C ATOM 387 C GLU A 25 -0.747 -0.730 3.619 1.00 0.63 C ATOM 388 O GLU A 25 -0.698 -1.297 4.700 1.00 0.71 O ATOM 389 CB GLU A 25 -1.604 1.648 3.527 1.00 0.88 C ATOM 390 CG GLU A 25 -2.485 1.356 4.749 1.00 1.36 C ATOM 391 CD GLU A 25 -3.539 2.444 4.963 1.00 2.17 C ATOM 392 OE1 GLU A 25 -4.263 2.743 3.988 1.00 3.56 O ATOM 393 OE2 GLU A 25 -3.605 2.961 6.101 1.00 2.59 O ATOM 0 H GLU A 25 -0.041 1.655 1.671 1.00 0.57 H new ATOM 0 HA GLU A 25 0.241 0.996 4.370 1.00 0.72 H new ATOM 0 HB2 GLU A 25 -1.290 2.692 3.542 1.00 0.88 H new ATOM 0 HB3 GLU A 25 -2.183 1.502 2.615 1.00 0.88 H new ATOM 0 HG2 GLU A 25 -2.978 0.393 4.620 1.00 1.36 H new ATOM 0 HG3 GLU A 25 -1.859 1.277 5.638 1.00 1.36 H new ATOM 400 N GLN A 26 -1.078 -1.375 2.506 1.00 0.51 N ATOM 401 CA GLN A 26 -1.330 -2.799 2.476 1.00 0.49 C ATOM 402 C GLN A 26 -0.055 -3.564 2.779 1.00 0.34 C ATOM 403 O GLN A 26 -0.059 -4.465 3.615 1.00 0.36 O ATOM 404 CB GLN A 26 -1.941 -3.199 1.131 1.00 0.56 C ATOM 405 CG GLN A 26 -2.086 -4.719 0.973 1.00 0.69 C ATOM 406 CD GLN A 26 -2.739 -5.084 -0.357 1.00 1.77 C ATOM 407 OE1 GLN A 26 -2.357 -4.585 -1.409 1.00 3.08 O ATOM 408 NE2 GLN A 26 -3.723 -5.975 -0.344 1.00 2.41 N ATOM 0 H GLN A 26 -1.178 -0.918 1.600 1.00 0.51 H new ATOM 0 HA GLN A 26 -2.053 -3.056 3.250 1.00 0.49 H new ATOM 0 HB2 GLN A 26 -2.921 -2.732 1.029 1.00 0.56 H new ATOM 0 HB3 GLN A 26 -1.318 -2.812 0.325 1.00 0.56 H new ATOM 0 HG2 GLN A 26 -1.104 -5.188 1.038 1.00 0.69 H new ATOM 0 HG3 GLN A 26 -2.684 -5.116 1.794 1.00 0.69 H new ATOM 0 HE21 GLN A 26 -4.031 -6.382 0.539 1.00 2.41 H new ATOM 0 HE22 GLN A 26 -4.171 -6.252 -1.217 1.00 2.41 H new ATOM 417 N LEU A 27 1.051 -3.225 2.118 1.00 0.28 N ATOM 418 CA LEU A 27 2.286 -3.949 2.343 1.00 0.34 C ATOM 419 C LEU A 27 2.789 -3.670 3.748 1.00 0.46 C ATOM 420 O LEU A 27 3.550 -4.464 4.270 1.00 0.51 O ATOM 421 CB LEU A 27 3.373 -3.570 1.322 1.00 0.47 C ATOM 422 CG LEU A 27 3.733 -4.763 0.424 1.00 0.66 C ATOM 423 CD1 LEU A 27 2.735 -4.881 -0.730 1.00 0.84 C ATOM 424 CD2 LEU A 27 5.144 -4.595 -0.143 1.00 0.99 C ATOM 0 H LEU A 27 1.111 -2.468 1.437 1.00 0.28 H new ATOM 0 HA LEU A 27 2.074 -5.011 2.221 1.00 0.34 H new ATOM 0 HB2 LEU A 27 3.024 -2.741 0.707 1.00 0.47 H new ATOM 0 HB3 LEU A 27 4.264 -3.225 1.847 1.00 0.47 H new ATOM 0 HG LEU A 27 3.693 -5.669 1.029 1.00 0.66 H new ATOM 0 HD11 LEU A 27 3.003 -5.731 -1.358 1.00 0.84 H new ATOM 0 HD12 LEU A 27 1.732 -5.028 -0.330 1.00 0.84 H new ATOM 0 HD13 LEU A 27 2.758 -3.968 -1.326 1.00 0.84 H new ATOM 0 HD21 LEU A 27 5.385 -5.448 -0.777 1.00 0.99 H new ATOM 0 HD22 LEU A 27 5.193 -3.679 -0.732 1.00 0.99 H new ATOM 0 HD23 LEU A 27 5.861 -4.538 0.676 1.00 0.99 H new ATOM 436 N ALA A 28 2.407 -2.549 4.352 1.00 0.57 N ATOM 437 CA ALA A 28 2.981 -2.059 5.589 1.00 0.73 C ATOM 438 C ALA A 28 2.242 -2.718 6.735 1.00 0.74 C ATOM 439 O ALA A 28 2.850 -3.298 7.629 1.00 0.79 O ATOM 440 CB ALA A 28 2.873 -0.535 5.665 1.00 0.87 C ATOM 0 H ALA A 28 1.672 -1.946 3.982 1.00 0.57 H new ATOM 0 HA ALA A 28 4.041 -2.307 5.642 1.00 0.73 H new ATOM 0 HB1 ALA A 28 3.309 -0.186 6.601 1.00 0.87 H new ATOM 0 HB2 ALA A 28 3.409 -0.090 4.826 1.00 0.87 H new ATOM 0 HB3 ALA A 28 1.824 -0.242 5.622 1.00 0.87 H new ATOM 446 N GLN A 29 0.914 -2.695 6.673 1.00 0.72 N ATOM 447 CA GLN A 29 0.061 -3.423 7.586 1.00 0.77 C ATOM 448 C GLN A 29 0.417 -4.905 7.522 1.00 0.58 C ATOM 449 O GLN A 29 0.516 -5.567 8.549 1.00 0.58 O ATOM 450 CB GLN A 29 -1.407 -3.160 7.232 1.00 0.88 C ATOM 451 CG GLN A 29 -2.364 -3.884 8.187 1.00 1.03 C ATOM 452 CD GLN A 29 -3.829 -3.568 7.888 1.00 2.10 C ATOM 453 OE1 GLN A 29 -4.150 -2.639 7.162 1.00 3.19 O ATOM 454 NE2 GLN A 29 -4.752 -4.344 8.440 1.00 2.68 N ATOM 0 H GLN A 29 0.399 -2.160 5.974 1.00 0.72 H new ATOM 0 HA GLN A 29 0.214 -3.087 8.612 1.00 0.77 H new ATOM 0 HB2 GLN A 29 -1.602 -2.088 7.266 1.00 0.88 H new ATOM 0 HB3 GLN A 29 -1.598 -3.487 6.210 1.00 0.88 H new ATOM 0 HG2 GLN A 29 -2.204 -4.960 8.112 1.00 1.03 H new ATOM 0 HG3 GLN A 29 -2.135 -3.598 9.214 1.00 1.03 H new ATOM 0 HE21 GLN A 29 -4.473 -5.117 9.045 1.00 2.68 H new ATOM 0 HE22 GLN A 29 -5.740 -4.168 8.260 1.00 2.68 H new ATOM 463 N GLN A 30 0.643 -5.434 6.321 1.00 0.43 N ATOM 464 CA GLN A 30 0.885 -6.848 6.101 1.00 0.31 C ATOM 465 C GLN A 30 2.377 -7.158 6.100 1.00 0.29 C ATOM 466 O GLN A 30 2.766 -8.294 5.860 1.00 0.50 O ATOM 467 CB GLN A 30 0.238 -7.281 4.785 1.00 0.39 C ATOM 468 CG GLN A 30 -0.137 -8.773 4.795 1.00 0.48 C ATOM 469 CD GLN A 30 0.449 -9.540 3.612 1.00 2.12 C ATOM 470 OE1 GLN A 30 -0.253 -9.872 2.666 1.00 3.06 O ATOM 471 NE2 GLN A 30 1.737 -9.851 3.652 1.00 3.69 N ATOM 0 H GLN A 30 0.662 -4.880 5.465 1.00 0.43 H new ATOM 0 HA GLN A 30 0.436 -7.410 6.920 1.00 0.31 H new ATOM 0 HB2 GLN A 30 -0.656 -6.683 4.606 1.00 0.39 H new ATOM 0 HB3 GLN A 30 0.924 -7.084 3.961 1.00 0.39 H new ATOM 0 HG2 GLN A 30 0.213 -9.224 5.723 1.00 0.48 H new ATOM 0 HG3 GLN A 30 -1.223 -8.870 4.783 1.00 0.48 H new ATOM 0 HE21 GLN A 30 2.306 -9.566 4.449 1.00 3.69 H new ATOM 0 HE22 GLN A 30 2.159 -10.376 2.886 1.00 3.69 H new ATOM 480 N ALA A 31 3.217 -6.167 6.368 1.00 0.43 N ATOM 481 CA ALA A 31 4.618 -6.349 6.677 1.00 0.56 C ATOM 482 C ALA A 31 4.771 -6.465 8.177 1.00 0.61 C ATOM 483 O ALA A 31 5.467 -7.345 8.645 1.00 0.63 O ATOM 484 CB ALA A 31 5.469 -5.183 6.177 1.00 0.69 C ATOM 0 H ALA A 31 2.928 -5.189 6.375 1.00 0.43 H new ATOM 0 HA ALA A 31 4.964 -7.253 6.175 1.00 0.56 H new ATOM 0 HB1 ALA A 31 6.514 -5.361 6.430 1.00 0.69 H new ATOM 0 HB2 ALA A 31 5.367 -5.096 5.095 1.00 0.69 H new ATOM 0 HB3 ALA A 31 5.133 -4.259 6.648 1.00 0.69 H new ATOM 490 N HIS A 32 4.169 -5.559 8.942 1.00 0.70 N ATOM 491 CA HIS A 32 4.401 -5.442 10.364 1.00 0.79 C ATOM 492 C HIS A 32 3.508 -6.424 11.085 1.00 0.67 C ATOM 493 O HIS A 32 3.964 -7.088 12.003 1.00 0.65 O ATOM 494 CB HIS A 32 4.131 -4.012 10.850 1.00 0.99 C ATOM 495 CG HIS A 32 5.207 -3.508 11.779 1.00 1.18 C ATOM 496 ND1 HIS A 32 5.702 -2.223 11.820 1.00 1.13 N ATOM 497 CD2 HIS A 32 5.895 -4.248 12.704 1.00 1.71 C ATOM 498 CE1 HIS A 32 6.674 -2.196 12.750 1.00 1.29 C ATOM 499 NE2 HIS A 32 6.827 -3.406 13.312 1.00 1.66 N ATOM 0 H HIS A 32 3.499 -4.880 8.580 1.00 0.70 H new ATOM 0 HA HIS A 32 5.446 -5.668 10.578 1.00 0.79 H new ATOM 0 HB2 HIS A 32 4.057 -3.347 9.990 1.00 0.99 H new ATOM 0 HB3 HIS A 32 3.169 -3.980 11.362 1.00 0.99 H new ATOM 0 HD2 HIS A 32 5.743 -5.295 12.923 1.00 1.71 H new ATOM 0 HE1 HIS A 32 7.252 -1.321 13.009 1.00 1.29 H new ATOM 0 HE2 HIS A 32 7.494 -3.660 14.041 1.00 1.66 H new ATOM 507 N SER A 33 2.246 -6.531 10.666 1.00 0.63 N ATOM 508 CA SER A 33 1.339 -7.523 11.231 1.00 0.60 C ATOM 509 C SER A 33 1.907 -8.904 10.935 1.00 0.48 C ATOM 510 O SER A 33 2.109 -9.722 11.833 1.00 0.45 O ATOM 511 CB SER A 33 -0.077 -7.356 10.668 1.00 0.64 C ATOM 512 OG SER A 33 -0.988 -8.166 11.378 1.00 0.74 O ATOM 0 H SER A 33 1.833 -5.945 9.941 1.00 0.63 H new ATOM 0 HA SER A 33 1.258 -7.389 12.310 1.00 0.60 H new ATOM 0 HB2 SER A 33 -0.381 -6.311 10.735 1.00 0.64 H new ATOM 0 HB3 SER A 33 -0.089 -7.624 9.612 1.00 0.64 H new ATOM 0 HG SER A 33 -1.888 -8.048 11.008 1.00 0.74 H new ATOM 518 N ASN A 34 2.240 -9.131 9.662 1.00 0.41 N ATOM 519 CA ASN A 34 2.823 -10.392 9.234 1.00 0.33 C ATOM 520 C ASN A 34 4.094 -10.681 10.011 1.00 0.41 C ATOM 521 O ASN A 34 4.207 -11.748 10.582 1.00 0.53 O ATOM 522 CB ASN A 34 3.071 -10.397 7.729 1.00 0.50 C ATOM 523 CG ASN A 34 3.544 -11.750 7.216 1.00 0.86 C ATOM 524 OD1 ASN A 34 4.600 -12.234 7.596 1.00 2.36 O ATOM 525 ND2 ASN A 34 2.784 -12.371 6.323 1.00 1.75 N ATOM 0 H ASN A 34 2.113 -8.451 8.912 1.00 0.41 H new ATOM 0 HA ASN A 34 2.113 -11.191 9.448 1.00 0.33 H new ATOM 0 HB2 ASN A 34 2.152 -10.118 7.213 1.00 0.50 H new ATOM 0 HB3 ASN A 34 3.816 -9.640 7.485 1.00 0.50 H new ATOM 0 HD21 ASN A 34 3.078 -13.270 5.940 1.00 1.75 H new ATOM 0 HD22 ASN A 34 1.906 -11.950 6.019 1.00 1.75 H new ATOM 532 N ARG A 35 5.021 -9.730 10.092 1.00 0.43 N ATOM 533 CA ARG A 35 6.273 -9.858 10.819 1.00 0.58 C ATOM 534 C ARG A 35 6.022 -10.011 12.300 1.00 0.60 C ATOM 535 O ARG A 35 6.864 -10.567 12.971 1.00 0.74 O ATOM 536 CB ARG A 35 7.223 -8.676 10.595 1.00 0.71 C ATOM 537 CG ARG A 35 7.921 -8.768 9.232 1.00 1.54 C ATOM 538 CD ARG A 35 8.613 -7.447 8.878 1.00 2.36 C ATOM 539 NE ARG A 35 9.756 -7.173 9.763 1.00 2.38 N ATOM 540 CZ ARG A 35 10.685 -6.233 9.548 1.00 2.92 C ATOM 541 NH1 ARG A 35 10.578 -5.416 8.498 1.00 3.61 N ATOM 542 NH2 ARG A 35 11.720 -6.115 10.381 1.00 3.52 N ATOM 0 H ARG A 35 4.915 -8.823 9.638 1.00 0.43 H new ATOM 0 HA ARG A 35 6.755 -10.753 10.424 1.00 0.58 H new ATOM 0 HB2 ARG A 35 6.665 -7.742 10.657 1.00 0.71 H new ATOM 0 HB3 ARG A 35 7.971 -8.653 11.388 1.00 0.71 H new ATOM 0 HG2 ARG A 35 8.655 -9.574 9.249 1.00 1.54 H new ATOM 0 HG3 ARG A 35 7.191 -9.018 8.462 1.00 1.54 H new ATOM 0 HD2 ARG A 35 8.955 -7.482 7.844 1.00 2.36 H new ATOM 0 HD3 ARG A 35 7.895 -6.630 8.949 1.00 2.36 H new ATOM 0 HE ARG A 35 9.848 -7.742 10.604 1.00 2.38 H new ATOM 0 HH11 ARG A 35 9.788 -5.508 7.859 1.00 3.61 H new ATOM 0 HH12 ARG A 35 11.286 -4.700 8.335 1.00 3.61 H new ATOM 0 HH21 ARG A 35 11.804 -6.741 11.182 1.00 3.52 H new ATOM 0 HH22 ARG A 35 12.428 -5.399 10.217 1.00 3.52 H new ATOM 556 N LYS A 36 4.916 -9.542 12.856 1.00 0.58 N ATOM 557 CA LYS A 36 4.672 -9.766 14.271 1.00 0.67 C ATOM 558 C LYS A 36 4.431 -11.254 14.498 1.00 0.35 C ATOM 559 O LYS A 36 5.007 -11.869 15.390 1.00 0.33 O ATOM 560 CB LYS A 36 3.539 -8.894 14.797 1.00 0.98 C ATOM 561 CG LYS A 36 3.839 -8.470 16.238 1.00 1.29 C ATOM 562 CD LYS A 36 2.726 -7.583 16.798 1.00 2.11 C ATOM 563 CE LYS A 36 3.074 -7.222 18.245 1.00 2.31 C ATOM 564 NZ LYS A 36 1.975 -6.493 18.914 1.00 3.19 N ATOM 0 H LYS A 36 4.191 -9.018 12.365 1.00 0.58 H new ATOM 0 HA LYS A 36 5.550 -9.468 14.844 1.00 0.67 H new ATOM 0 HB2 LYS A 36 3.422 -8.013 14.166 1.00 0.98 H new ATOM 0 HB3 LYS A 36 2.597 -9.442 14.758 1.00 0.98 H new ATOM 0 HG2 LYS A 36 3.952 -9.355 16.864 1.00 1.29 H new ATOM 0 HG3 LYS A 36 4.787 -7.933 16.272 1.00 1.29 H new ATOM 0 HD2 LYS A 36 2.623 -6.680 16.197 1.00 2.11 H new ATOM 0 HD3 LYS A 36 1.770 -8.104 16.757 1.00 2.11 H new ATOM 0 HE2 LYS A 36 3.297 -8.132 18.802 1.00 2.31 H new ATOM 0 HE3 LYS A 36 3.976 -6.610 18.259 1.00 2.31 H new ATOM 0 HZ1 LYS A 36 2.252 -6.268 19.891 1.00 3.19 H new ATOM 0 HZ2 LYS A 36 1.778 -5.612 18.398 1.00 3.19 H new ATOM 0 HZ3 LYS A 36 1.121 -7.086 18.924 1.00 3.19 H new ATOM 578 N LEU A 37 3.568 -11.834 13.666 1.00 0.30 N ATOM 579 CA LEU A 37 3.191 -13.229 13.739 1.00 0.47 C ATOM 580 C LEU A 37 4.337 -14.141 13.301 1.00 0.50 C ATOM 581 O LEU A 37 4.552 -15.196 13.879 1.00 0.68 O ATOM 582 CB LEU A 37 1.940 -13.392 12.862 1.00 0.65 C ATOM 583 CG LEU A 37 1.543 -14.846 12.612 1.00 2.43 C ATOM 584 CD1 LEU A 37 1.178 -15.570 13.910 1.00 3.46 C ATOM 585 CD2 LEU A 37 0.344 -14.884 11.661 1.00 2.94 C ATOM 0 H LEU A 37 3.106 -11.330 12.909 1.00 0.30 H new ATOM 0 HA LEU A 37 2.970 -13.524 14.765 1.00 0.47 H new ATOM 0 HB2 LEU A 37 1.106 -12.875 13.336 1.00 0.65 H new ATOM 0 HB3 LEU A 37 2.114 -12.904 11.903 1.00 0.65 H new ATOM 0 HG LEU A 37 2.400 -15.356 12.173 1.00 2.43 H new ATOM 0 HD11 LEU A 37 0.902 -16.601 13.687 1.00 3.46 H new ATOM 0 HD12 LEU A 37 2.034 -15.562 14.584 1.00 3.46 H new ATOM 0 HD13 LEU A 37 0.337 -15.064 14.385 1.00 3.46 H new ATOM 0 HD21 LEU A 37 0.057 -15.920 11.479 1.00 2.94 H new ATOM 0 HD22 LEU A 37 -0.493 -14.348 12.109 1.00 2.94 H new ATOM 0 HD23 LEU A 37 0.614 -14.411 10.717 1.00 2.94 H new ATOM 597 N MET A 38 5.064 -13.751 12.267 1.00 0.51 N ATOM 598 CA MET A 38 6.113 -14.520 11.624 1.00 0.76 C ATOM 599 C MET A 38 7.364 -14.446 12.472 1.00 0.89 C ATOM 600 O MET A 38 8.098 -15.420 12.591 1.00 1.17 O ATOM 601 CB MET A 38 6.369 -13.931 10.235 1.00 0.83 C ATOM 602 CG MET A 38 7.395 -14.731 9.432 1.00 1.15 C ATOM 603 SD MET A 38 6.889 -16.428 9.052 1.00 2.19 S ATOM 604 CE MET A 38 8.470 -17.055 8.436 1.00 2.22 C ATOM 0 H MET A 38 4.929 -12.839 11.831 1.00 0.51 H new ATOM 0 HA MET A 38 5.819 -15.565 11.520 1.00 0.76 H new ATOM 0 HB2 MET A 38 5.430 -13.894 9.682 1.00 0.83 H new ATOM 0 HB3 MET A 38 6.717 -12.904 10.340 1.00 0.83 H new ATOM 0 HG2 MET A 38 7.596 -14.207 8.498 1.00 1.15 H new ATOM 0 HG3 MET A 38 8.332 -14.760 9.989 1.00 1.15 H new ATOM 0 HE1 MET A 38 8.359 -18.100 8.148 1.00 2.22 H new ATOM 0 HE2 MET A 38 8.781 -16.471 7.570 1.00 2.22 H new ATOM 0 HE3 MET A 38 9.224 -16.972 9.219 1.00 2.22 H new ATOM 614 N GLU A 39 7.603 -13.288 13.088 1.00 0.73 N ATOM 615 CA GLU A 39 8.730 -13.181 14.015 1.00 0.85 C ATOM 616 C GLU A 39 8.529 -14.132 15.199 1.00 0.87 C ATOM 617 O GLU A 39 9.503 -14.567 15.809 1.00 1.04 O ATOM 618 CB GLU A 39 8.935 -11.725 14.443 1.00 0.82 C ATOM 619 CG GLU A 39 10.158 -11.465 15.324 1.00 1.11 C ATOM 620 CD GLU A 39 10.384 -9.956 15.456 1.00 2.16 C ATOM 621 OE1 GLU A 39 10.982 -9.378 14.518 1.00 3.26 O ATOM 622 OE2 GLU A 39 9.934 -9.390 16.478 1.00 2.76 O ATOM 0 H GLU A 39 7.053 -12.437 12.969 1.00 0.73 H new ATOM 0 HA GLU A 39 9.648 -13.488 13.514 1.00 0.85 H new ATOM 0 HB2 GLU A 39 9.016 -11.109 13.547 1.00 0.82 H new ATOM 0 HB3 GLU A 39 8.046 -11.393 14.979 1.00 0.82 H new ATOM 0 HG2 GLU A 39 10.010 -11.908 16.309 1.00 1.11 H new ATOM 0 HG3 GLU A 39 11.039 -11.938 14.890 1.00 1.11 H new ATOM 629 N ILE A 40 7.276 -14.488 15.509 1.00 0.78 N ATOM 630 CA ILE A 40 6.987 -15.433 16.580 1.00 0.91 C ATOM 631 C ILE A 40 7.054 -16.871 16.068 1.00 0.99 C ATOM 632 O ILE A 40 7.624 -17.739 16.725 1.00 1.16 O ATOM 633 CB ILE A 40 5.663 -15.062 17.282 1.00 0.92 C ATOM 634 CG1 ILE A 40 5.940 -14.814 18.773 1.00 1.13 C ATOM 635 CG2 ILE A 40 4.500 -16.055 17.135 1.00 0.90 C ATOM 636 CD1 ILE A 40 6.384 -16.078 19.521 1.00 1.21 C ATOM 0 H ILE A 40 6.449 -14.132 15.029 1.00 0.78 H new ATOM 0 HA ILE A 40 7.756 -15.368 17.349 1.00 0.91 H new ATOM 0 HB ILE A 40 5.317 -14.168 16.764 1.00 0.92 H new ATOM 0 HG12 ILE A 40 6.712 -14.051 18.871 1.00 1.13 H new ATOM 0 HG13 ILE A 40 5.040 -14.418 19.243 1.00 1.13 H new ATOM 0 HG21 ILE A 40 3.630 -15.679 17.673 1.00 0.90 H new ATOM 0 HG22 ILE A 40 4.252 -16.171 16.080 1.00 0.90 H new ATOM 0 HG23 ILE A 40 4.792 -17.021 17.548 1.00 0.90 H new ATOM 0 HD11 ILE A 40 6.564 -15.837 20.569 1.00 1.21 H new ATOM 0 HD12 ILE A 40 5.603 -16.835 19.452 1.00 1.21 H new ATOM 0 HD13 ILE A 40 7.301 -16.462 19.074 1.00 1.21 H new ATOM 648 N ILE A 41 6.472 -17.139 14.898 1.00 0.92 N ATOM 649 CA ILE A 41 6.561 -18.434 14.230 1.00 1.16 C ATOM 650 C ILE A 41 7.910 -18.497 13.504 1.00 1.32 C ATOM 651 O ILE A 41 7.990 -18.545 12.280 1.00 1.67 O ATOM 652 CB ILE A 41 5.334 -18.658 13.316 1.00 1.22 C ATOM 653 CG1 ILE A 41 4.020 -18.649 14.122 1.00 1.81 C ATOM 654 CG2 ILE A 41 5.385 -19.973 12.516 1.00 1.67 C ATOM 655 CD1 ILE A 41 3.869 -19.806 15.121 1.00 2.08 C ATOM 0 H ILE A 41 5.920 -16.453 14.383 1.00 0.92 H new ATOM 0 HA ILE A 41 6.531 -19.258 14.943 1.00 1.16 H new ATOM 0 HB ILE A 41 5.365 -17.826 12.613 1.00 1.22 H new ATOM 0 HG12 ILE A 41 3.950 -17.707 14.666 1.00 1.81 H new ATOM 0 HG13 ILE A 41 3.182 -18.678 13.425 1.00 1.81 H new ATOM 0 HG21 ILE A 41 4.491 -20.058 11.899 1.00 1.67 H new ATOM 0 HG22 ILE A 41 6.268 -19.976 11.877 1.00 1.67 H new ATOM 0 HG23 ILE A 41 5.432 -20.816 13.205 1.00 1.67 H new ATOM 0 HD11 ILE A 41 2.915 -19.716 15.641 1.00 2.08 H new ATOM 0 HD12 ILE A 41 3.903 -20.755 14.586 1.00 2.08 H new ATOM 0 HD13 ILE A 41 4.682 -19.769 15.846 1.00 2.08 H new HETATM 667 N NH2 A 42 8.997 -18.522 14.272 0.00 1.22 N TER 670 NH2 A 42