USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 492 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 37 CYS SG : rot -79:sc= -3.86! USER MOD Set 1.2: A 40 CYS SG : rot 67:sc= -2.2! USER MOD Set 2.1: A 35 TYR OH : rot 154:sc= -3.36! USER MOD Set 2.2: A 36 HIS : no HD1:sc= -29.6! C(o=-33!,f=-40!) USER MOD Set 3.1: A 16 LYS NZ :NH3+ 172:sc= 1.97 (180deg=1.28) USER MOD Set 3.2: A 17 SER OG : rot -160:sc= 0.758 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.24) USER MOD Single : A 15 GLN : amide:sc= -1.02 X(o=-1,f=-0.98) USER MOD Single : A 18 SER OG : rot 81:sc= 0.398 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.99 K(o=-2,f=-4.7!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -2.77! C(o=-2.8!,f=-4.4!) USER MOD Single : A 34 ASN : amide:sc= -0.0375 K(o=-0.038,f=-0.56) USER MOD Single : A 38 GLN : amide:sc= -0.0538 K(o=-0.054,f=-5.8!) USER MOD Single : A 44 SER OG : rot -27:sc= -2.31! USER MOD Single : A 49 TYR OH : rot 108:sc= -0.255 USER MOD Single : A 53 SER OG : rot 120:sc= -0.755 USER MOD Single : A 56 LYS NZ :NH3+ -122:sc= 0.64 (180deg=-3.12!) USER MOD Single : A 57 LYS NZ :NH3+ -110:sc= 1.24 (180deg=-0.329) USER MOD Single : A 58 ASN : amide:sc= -2.02 K(o=-2,f=-8!) USER MOD Single : A 70 GLN : amide:sc= -1.02 K(o=-1,f=-2.3!) USER MOD Single : A 72 GLN : amide:sc= 0.413 K(o=0.41,f=-2.1!) USER MOD Single : A 73 TYR OH : rot -59:sc= 0.515 USER MOD ----------------------------------------------------------------- ATOM 37 N ASP A 3 60.632 -5.435 7.124 1.00 0.00 N ATOM 38 CA ASP A 3 61.516 -5.111 5.993 1.00 0.00 C ATOM 39 C ASP A 3 62.058 -6.386 5.330 1.00 0.00 C ATOM 40 O ASP A 3 61.552 -6.796 4.293 1.00 0.00 O ATOM 41 CB ASP A 3 62.650 -4.177 6.482 1.00 0.00 C ATOM 42 CG ASP A 3 63.115 -4.449 7.918 1.00 0.00 C ATOM 43 OD1 ASP A 3 62.514 -3.900 8.816 1.00 0.00 O ATOM 44 OD2 ASP A 3 64.050 -5.207 8.084 1.00 0.00 O ATOM 0 HA ASP A 3 60.947 -4.586 5.226 1.00 0.00 H new ATOM 0 HB2 ASP A 3 63.503 -4.278 5.811 1.00 0.00 H new ATOM 0 HB3 ASP A 3 62.310 -3.144 6.412 1.00 0.00 H new ATOM 49 N ARG A 4 63.079 -6.977 5.919 1.00 0.00 N ATOM 50 CA ARG A 4 63.772 -8.229 5.396 1.00 0.00 C ATOM 51 C ARG A 4 63.822 -8.238 3.842 1.00 0.00 C ATOM 52 O ARG A 4 63.509 -9.228 3.204 1.00 0.00 O ATOM 53 CB ARG A 4 63.125 -9.523 5.979 1.00 0.00 C ATOM 54 CG ARG A 4 61.587 -9.539 5.844 1.00 0.00 C ATOM 55 CD ARG A 4 61.165 -10.515 4.734 1.00 0.00 C ATOM 56 NE ARG A 4 60.002 -9.955 3.950 1.00 0.00 N ATOM 57 CZ ARG A 4 58.982 -9.400 4.542 1.00 0.00 C ATOM 58 NH1 ARG A 4 58.001 -10.131 4.967 1.00 0.00 N ATOM 59 NH2 ARG A 4 58.953 -8.119 4.702 1.00 0.00 N ATOM 0 H ARG A 4 63.486 -6.629 6.787 1.00 0.00 H new ATOM 0 HA ARG A 4 64.805 -8.212 5.744 1.00 0.00 H new ATOM 0 HB2 ARG A 4 63.539 -10.392 5.468 1.00 0.00 H new ATOM 0 HB3 ARG A 4 63.393 -9.615 7.031 1.00 0.00 H new ATOM 0 HG2 ARG A 4 61.134 -9.834 6.790 1.00 0.00 H new ATOM 0 HG3 ARG A 4 61.224 -8.537 5.616 1.00 0.00 H new ATOM 0 HD2 ARG A 4 62.006 -10.700 4.066 1.00 0.00 H new ATOM 0 HD3 ARG A 4 60.888 -11.474 5.171 1.00 0.00 H new ATOM 0 HE ARG A 4 60.015 -10.013 2.932 1.00 0.00 H new ATOM 0 HH11 ARG A 4 58.026 -11.143 4.839 1.00 0.00 H new ATOM 0 HH12 ARG A 4 57.204 -9.695 5.430 1.00 0.00 H new ATOM 0 HH21 ARG A 4 59.726 -7.545 4.366 1.00 0.00 H new ATOM 0 HH22 ARG A 4 58.157 -7.681 5.165 1.00 0.00 H new ATOM 73 N ARG A 5 64.212 -7.097 3.263 1.00 0.00 N ATOM 74 CA ARG A 5 64.305 -6.889 1.769 1.00 0.00 C ATOM 75 C ARG A 5 63.150 -7.594 0.997 1.00 0.00 C ATOM 76 O ARG A 5 63.302 -8.670 0.437 1.00 0.00 O ATOM 77 CB ARG A 5 65.720 -7.277 1.256 1.00 0.00 C ATOM 78 CG ARG A 5 66.008 -8.791 1.341 1.00 0.00 C ATOM 79 CD ARG A 5 66.536 -9.279 -0.018 1.00 0.00 C ATOM 80 NE ARG A 5 65.456 -9.159 -1.052 1.00 0.00 N ATOM 81 CZ ARG A 5 65.741 -9.133 -2.311 1.00 0.00 C ATOM 82 NH1 ARG A 5 65.938 -10.244 -2.953 1.00 0.00 N ATOM 83 NH2 ARG A 5 65.818 -7.994 -2.924 1.00 0.00 N ATOM 0 H ARG A 5 64.479 -6.272 3.800 1.00 0.00 H new ATOM 0 HA ARG A 5 64.169 -5.827 1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 5 65.825 -6.952 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 5 66.469 -6.739 1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 5 66.740 -8.991 2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 5 65.100 -9.332 1.608 1.00 0.00 H new ATOM 0 HD2 ARG A 5 67.404 -8.690 -0.315 1.00 0.00 H new ATOM 0 HD3 ARG A 5 66.865 -10.315 0.060 1.00 0.00 H new ATOM 0 HE ARG A 5 64.482 -9.097 -0.756 1.00 0.00 H new ATOM 0 HH11 ARG A 5 65.868 -11.136 -2.463 1.00 0.00 H new ATOM 0 HH12 ARG A 5 66.163 -10.225 -3.948 1.00 0.00 H new ATOM 0 HH21 ARG A 5 65.654 -7.127 -2.412 1.00 0.00 H new ATOM 0 HH22 ARG A 5 66.043 -7.964 -3.919 1.00 0.00 H new ATOM 97 N ILE A 6 61.975 -6.986 0.988 1.00 0.00 N ATOM 98 CA ILE A 6 60.798 -7.582 0.290 1.00 0.00 C ATOM 99 C ILE A 6 61.090 -7.844 -1.218 1.00 0.00 C ATOM 100 O ILE A 6 61.784 -7.072 -1.862 1.00 0.00 O ATOM 101 CB ILE A 6 59.571 -6.647 0.502 1.00 0.00 C ATOM 102 CG1 ILE A 6 58.580 -7.347 1.431 1.00 0.00 C ATOM 103 CG2 ILE A 6 58.854 -6.287 -0.815 1.00 0.00 C ATOM 104 CD1 ILE A 6 58.192 -8.704 0.832 1.00 0.00 C ATOM 0 H ILE A 6 61.790 -6.092 1.443 1.00 0.00 H new ATOM 0 HA ILE A 6 60.577 -8.560 0.718 1.00 0.00 H new ATOM 0 HB ILE A 6 59.938 -5.716 0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 6 59.024 -7.486 2.417 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.692 -6.729 1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 6 58.008 -5.634 -0.602 1.00 0.00 H new ATOM 0 HG22 ILE A 6 59.550 -5.775 -1.480 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.497 -7.198 -1.296 1.00 0.00 H new ATOM 0 HD11 ILE A 6 57.485 -9.205 1.493 1.00 0.00 H new ATOM 0 HD12 ILE A 6 57.731 -8.552 -0.144 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.084 -9.321 0.720 1.00 0.00 H new ATOM 116 N PRO A 7 60.521 -8.937 -1.720 1.00 0.00 N ATOM 117 CA PRO A 7 60.718 -9.274 -3.152 1.00 0.00 C ATOM 118 C PRO A 7 59.600 -8.647 -4.027 1.00 0.00 C ATOM 119 O PRO A 7 58.909 -7.731 -3.614 1.00 0.00 O ATOM 120 CB PRO A 7 60.655 -10.810 -3.204 1.00 0.00 C ATOM 121 CG PRO A 7 60.321 -11.328 -1.811 1.00 0.00 C ATOM 122 CD PRO A 7 60.148 -10.126 -0.914 1.00 0.00 C ATOM 0 HA PRO A 7 61.660 -8.887 -3.539 1.00 0.00 H new ATOM 0 HB2 PRO A 7 59.899 -11.134 -3.920 1.00 0.00 H new ATOM 0 HB3 PRO A 7 61.608 -11.217 -3.541 1.00 0.00 H new ATOM 0 HG2 PRO A 7 59.410 -11.926 -1.832 1.00 0.00 H new ATOM 0 HG3 PRO A 7 61.117 -11.973 -1.440 1.00 0.00 H new ATOM 0 HD2 PRO A 7 59.119 -10.049 -0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 7 60.780 -10.208 -0.030 1.00 0.00 H new ATOM 130 N GLY A 8 59.413 -9.165 -5.228 1.00 0.00 N ATOM 131 CA GLY A 8 58.343 -8.651 -6.153 1.00 0.00 C ATOM 132 C GLY A 8 57.332 -9.770 -6.438 1.00 0.00 C ATOM 133 O GLY A 8 56.939 -9.975 -7.568 1.00 0.00 O ATOM 0 H GLY A 8 59.966 -9.933 -5.609 1.00 0.00 H new ATOM 0 HA2 GLY A 8 57.838 -7.796 -5.703 1.00 0.00 H new ATOM 0 HA3 GLY A 8 58.789 -8.303 -7.085 1.00 0.00 H new ATOM 137 N THR A 9 56.924 -10.499 -5.410 1.00 0.00 N ATOM 138 CA THR A 9 55.936 -11.630 -5.587 1.00 0.00 C ATOM 139 C THR A 9 54.543 -11.106 -6.017 1.00 0.00 C ATOM 140 O THR A 9 53.859 -11.747 -6.795 1.00 0.00 O ATOM 141 CB THR A 9 55.832 -12.449 -4.284 1.00 0.00 C ATOM 142 OG1 THR A 9 55.125 -13.655 -4.530 1.00 0.00 O ATOM 143 CG2 THR A 9 55.095 -11.657 -3.219 1.00 0.00 C ATOM 0 H THR A 9 57.236 -10.357 -4.449 1.00 0.00 H new ATOM 0 HA THR A 9 56.301 -12.277 -6.384 1.00 0.00 H new ATOM 0 HB THR A 9 56.840 -12.672 -3.936 1.00 0.00 H new ATOM 0 HG1 THR A 9 55.063 -14.173 -3.700 1.00 0.00 H new ATOM 0 HG21 THR A 9 55.030 -12.248 -2.306 1.00 0.00 H new ATOM 0 HG22 THR A 9 55.635 -10.732 -3.015 1.00 0.00 H new ATOM 0 HG23 THR A 9 54.091 -11.421 -3.571 1.00 0.00 H new ATOM 151 N ALA A 10 54.127 -9.953 -5.513 1.00 0.00 N ATOM 152 CA ALA A 10 52.793 -9.383 -5.876 1.00 0.00 C ATOM 153 C ALA A 10 52.895 -7.849 -5.962 1.00 0.00 C ATOM 154 O ALA A 10 53.150 -7.177 -4.972 1.00 0.00 O ATOM 155 CB ALA A 10 51.765 -9.792 -4.812 1.00 0.00 C ATOM 0 H ALA A 10 54.668 -9.385 -4.860 1.00 0.00 H new ATOM 0 HA ALA A 10 52.475 -9.767 -6.845 1.00 0.00 H new ATOM 0 HB1 ALA A 10 50.790 -9.379 -5.071 1.00 0.00 H new ATOM 0 HB2 ALA A 10 51.699 -10.879 -4.769 1.00 0.00 H new ATOM 0 HB3 ALA A 10 52.075 -9.408 -3.840 1.00 0.00 H new ATOM 161 N GLU A 11 52.694 -7.306 -7.139 1.00 0.00 N ATOM 162 CA GLU A 11 52.759 -5.808 -7.342 1.00 0.00 C ATOM 163 C GLU A 11 51.350 -5.260 -7.672 1.00 0.00 C ATOM 164 O GLU A 11 50.981 -4.207 -7.189 1.00 0.00 O ATOM 165 CB GLU A 11 53.767 -5.403 -8.464 1.00 0.00 C ATOM 166 CG GLU A 11 54.113 -6.568 -9.427 1.00 0.00 C ATOM 167 CD GLU A 11 52.917 -6.899 -10.324 1.00 0.00 C ATOM 168 OE1 GLU A 11 52.669 -6.154 -11.254 1.00 0.00 O ATOM 169 OE2 GLU A 11 52.258 -7.888 -10.048 1.00 0.00 O ATOM 0 H GLU A 11 52.484 -7.838 -7.984 1.00 0.00 H new ATOM 0 HA GLU A 11 53.118 -5.369 -6.411 1.00 0.00 H new ATOM 0 HB2 GLU A 11 53.347 -4.578 -9.039 1.00 0.00 H new ATOM 0 HB3 GLU A 11 54.685 -5.037 -8.004 1.00 0.00 H new ATOM 0 HG2 GLU A 11 54.971 -6.296 -10.042 1.00 0.00 H new ATOM 0 HG3 GLU A 11 54.399 -7.449 -8.853 1.00 0.00 H new ATOM 176 N GLU A 12 50.563 -5.978 -8.470 1.00 0.00 N ATOM 177 CA GLU A 12 49.154 -5.546 -8.855 1.00 0.00 C ATOM 178 C GLU A 12 48.294 -5.118 -7.629 1.00 0.00 C ATOM 179 O GLU A 12 47.385 -4.310 -7.765 1.00 0.00 O ATOM 180 CB GLU A 12 48.456 -6.707 -9.600 1.00 0.00 C ATOM 181 CG GLU A 12 48.499 -8.016 -8.770 1.00 0.00 C ATOM 182 CD GLU A 12 47.136 -8.300 -8.143 1.00 0.00 C ATOM 183 OE1 GLU A 12 46.237 -8.689 -8.864 1.00 0.00 O ATOM 184 OE2 GLU A 12 47.003 -8.111 -6.946 1.00 0.00 O ATOM 0 H GLU A 12 50.846 -6.868 -8.881 1.00 0.00 H new ATOM 0 HA GLU A 12 49.245 -4.671 -9.498 1.00 0.00 H new ATOM 0 HB2 GLU A 12 47.420 -6.439 -9.806 1.00 0.00 H new ATOM 0 HB3 GLU A 12 48.941 -6.868 -10.563 1.00 0.00 H new ATOM 0 HG2 GLU A 12 48.792 -8.849 -9.409 1.00 0.00 H new ATOM 0 HG3 GLU A 12 49.255 -7.933 -7.989 1.00 0.00 H new ATOM 191 N ASN A 13 48.577 -5.642 -6.445 1.00 0.00 N ATOM 192 CA ASN A 13 47.794 -5.270 -5.206 1.00 0.00 C ATOM 193 C ASN A 13 48.103 -3.843 -4.683 1.00 0.00 C ATOM 194 O ASN A 13 47.480 -3.379 -3.749 1.00 0.00 O ATOM 195 CB ASN A 13 48.095 -6.295 -4.106 1.00 0.00 C ATOM 196 CG ASN A 13 49.499 -6.094 -3.514 1.00 0.00 C ATOM 197 OD1 ASN A 13 49.672 -5.352 -2.574 1.00 0.00 O ATOM 198 ND2 ASN A 13 50.511 -6.729 -4.014 1.00 0.00 N ATOM 0 H ASN A 13 49.324 -6.318 -6.285 1.00 0.00 H new ATOM 0 HA ASN A 13 46.738 -5.277 -5.478 1.00 0.00 H new ATOM 0 HB2 ASN A 13 47.350 -6.210 -3.315 1.00 0.00 H new ATOM 0 HB3 ASN A 13 48.012 -7.302 -4.514 1.00 0.00 H new ATOM 0 HD21 ASN A 13 51.441 -6.601 -3.615 1.00 0.00 H new ATOM 0 HD22 ASN A 13 50.378 -7.357 -4.806 1.00 0.00 H new ATOM 205 N LEU A 14 49.057 -3.183 -5.277 1.00 0.00 N ATOM 206 CA LEU A 14 49.485 -1.786 -4.866 1.00 0.00 C ATOM 207 C LEU A 14 48.276 -0.829 -4.696 1.00 0.00 C ATOM 208 O LEU A 14 48.279 0.014 -3.813 1.00 0.00 O ATOM 209 CB LEU A 14 50.482 -1.205 -5.908 1.00 0.00 C ATOM 210 CG LEU A 14 49.896 -1.225 -7.341 1.00 0.00 C ATOM 211 CD1 LEU A 14 49.299 0.137 -7.685 1.00 0.00 C ATOM 212 CD2 LEU A 14 51.003 -1.536 -8.353 1.00 0.00 C ATOM 0 H LEU A 14 49.587 -3.558 -6.064 1.00 0.00 H new ATOM 0 HA LEU A 14 49.975 -1.868 -3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 14 50.737 -0.181 -5.634 1.00 0.00 H new ATOM 0 HB3 LEU A 14 51.407 -1.781 -5.886 1.00 0.00 H new ATOM 0 HG LEU A 14 49.122 -1.991 -7.384 1.00 0.00 H new ATOM 0 HD11 LEU A 14 48.890 0.110 -8.695 1.00 0.00 H new ATOM 0 HD12 LEU A 14 48.504 0.375 -6.978 1.00 0.00 H new ATOM 0 HD13 LEU A 14 50.076 0.900 -7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 14 50.583 -1.548 -9.359 1.00 0.00 H new ATOM 0 HD22 LEU A 14 51.777 -0.771 -8.292 1.00 0.00 H new ATOM 0 HD23 LEU A 14 51.437 -2.510 -8.129 1.00 0.00 H new ATOM 224 N GLN A 15 47.256 -0.961 -5.526 1.00 0.00 N ATOM 225 CA GLN A 15 46.044 -0.079 -5.417 1.00 0.00 C ATOM 226 C GLN A 15 44.785 -0.951 -5.255 1.00 0.00 C ATOM 227 O GLN A 15 44.139 -0.912 -4.220 1.00 0.00 O ATOM 228 CB GLN A 15 45.933 0.808 -6.671 1.00 0.00 C ATOM 229 CG GLN A 15 46.129 2.280 -6.276 1.00 0.00 C ATOM 230 CD GLN A 15 47.583 2.707 -6.508 1.00 0.00 C ATOM 231 OE1 GLN A 15 47.914 3.217 -7.553 1.00 0.00 O ATOM 232 NE2 GLN A 15 48.473 2.518 -5.578 1.00 0.00 N ATOM 0 H GLN A 15 47.215 -1.648 -6.278 1.00 0.00 H new ATOM 0 HA GLN A 15 46.137 0.566 -4.543 1.00 0.00 H new ATOM 0 HB2 GLN A 15 46.683 0.514 -7.405 1.00 0.00 H new ATOM 0 HB3 GLN A 15 44.958 0.673 -7.140 1.00 0.00 H new ATOM 0 HG2 GLN A 15 45.460 2.912 -6.860 1.00 0.00 H new ATOM 0 HG3 GLN A 15 45.865 2.420 -5.228 1.00 0.00 H new ATOM 0 HE21 GLN A 15 48.203 2.088 -4.693 1.00 0.00 H new ATOM 0 HE22 GLN A 15 49.441 2.799 -5.734 1.00 0.00 H new ATOM 241 N LYS A 16 44.440 -1.747 -6.257 1.00 0.00 N ATOM 242 CA LYS A 16 43.228 -2.634 -6.146 1.00 0.00 C ATOM 243 C LYS A 16 43.560 -3.856 -5.268 1.00 0.00 C ATOM 244 O LYS A 16 44.663 -4.379 -5.314 1.00 0.00 O ATOM 245 CB LYS A 16 42.738 -3.097 -7.533 1.00 0.00 C ATOM 246 CG LYS A 16 43.881 -3.734 -8.354 1.00 0.00 C ATOM 247 CD LYS A 16 43.445 -5.114 -8.868 1.00 0.00 C ATOM 248 CE LYS A 16 44.548 -6.148 -8.607 1.00 0.00 C ATOM 249 NZ LYS A 16 44.557 -6.516 -7.161 1.00 0.00 N ATOM 0 H LYS A 16 44.945 -1.817 -7.140 1.00 0.00 H new ATOM 0 HA LYS A 16 42.426 -2.058 -5.685 1.00 0.00 H new ATOM 0 HB2 LYS A 16 41.930 -3.818 -7.412 1.00 0.00 H new ATOM 0 HB3 LYS A 16 42.328 -2.247 -8.078 1.00 0.00 H new ATOM 0 HG2 LYS A 16 44.142 -3.089 -9.193 1.00 0.00 H new ATOM 0 HG3 LYS A 16 44.774 -3.831 -7.737 1.00 0.00 H new ATOM 0 HD2 LYS A 16 42.524 -5.421 -8.372 1.00 0.00 H new ATOM 0 HD3 LYS A 16 43.230 -5.062 -9.935 1.00 0.00 H new ATOM 0 HE2 LYS A 16 44.380 -7.035 -9.217 1.00 0.00 H new ATOM 0 HE3 LYS A 16 45.517 -5.741 -8.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 45.209 -7.312 -7.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 44.869 -5.700 -6.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 43.599 -6.793 -6.867 1.00 0.00 H new ATOM 263 N SER A 17 42.607 -4.301 -4.467 1.00 0.00 N ATOM 264 CA SER A 17 42.822 -5.489 -3.540 1.00 0.00 C ATOM 265 C SER A 17 44.037 -5.239 -2.600 1.00 0.00 C ATOM 266 O SER A 17 44.779 -6.153 -2.271 1.00 0.00 O ATOM 267 CB SER A 17 43.040 -6.783 -4.348 1.00 0.00 C ATOM 268 OG SER A 17 42.257 -6.766 -5.549 1.00 0.00 O ATOM 0 H SER A 17 41.675 -3.890 -4.411 1.00 0.00 H new ATOM 0 HA SER A 17 41.925 -5.606 -2.932 1.00 0.00 H new ATOM 0 HB2 SER A 17 44.096 -6.889 -4.597 1.00 0.00 H new ATOM 0 HB3 SER A 17 42.767 -7.647 -3.742 1.00 0.00 H new ATOM 0 HG SER A 17 42.150 -7.681 -5.883 1.00 0.00 H new ATOM 274 N SER A 18 44.232 -4.002 -2.165 1.00 0.00 N ATOM 275 CA SER A 18 45.374 -3.664 -1.253 1.00 0.00 C ATOM 276 C SER A 18 44.934 -3.754 0.220 1.00 0.00 C ATOM 277 O SER A 18 43.751 -3.850 0.524 1.00 0.00 O ATOM 278 CB SER A 18 45.862 -2.245 -1.551 1.00 0.00 C ATOM 279 OG SER A 18 47.237 -2.139 -1.196 1.00 0.00 O ATOM 0 H SER A 18 43.638 -3.210 -2.410 1.00 0.00 H new ATOM 0 HA SER A 18 46.181 -4.377 -1.423 1.00 0.00 H new ATOM 0 HB2 SER A 18 45.728 -2.016 -2.608 1.00 0.00 H new ATOM 0 HB3 SER A 18 45.272 -1.519 -0.991 1.00 0.00 H new ATOM 0 HG SER A 18 47.790 -2.512 -1.914 1.00 0.00 H new ATOM 285 N GLY A 19 45.880 -3.708 1.143 1.00 0.00 N ATOM 286 CA GLY A 19 45.540 -3.777 2.609 1.00 0.00 C ATOM 287 C GLY A 19 45.158 -2.379 3.123 1.00 0.00 C ATOM 288 O GLY A 19 45.868 -1.805 3.926 1.00 0.00 O ATOM 0 H GLY A 19 46.876 -3.625 0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 19 44.714 -4.471 2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 19 46.391 -4.161 3.171 1.00 0.00 H new ATOM 292 N GLY A 20 44.037 -1.840 2.657 1.00 0.00 N ATOM 293 CA GLY A 20 43.566 -0.470 3.091 1.00 0.00 C ATOM 294 C GLY A 20 43.361 -0.406 4.616 1.00 0.00 C ATOM 295 O GLY A 20 43.718 0.573 5.243 1.00 0.00 O ATOM 0 H GLY A 20 43.423 -2.301 1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 20 44.296 0.281 2.788 1.00 0.00 H new ATOM 0 HA3 GLY A 20 42.631 -0.228 2.586 1.00 0.00 H new ATOM 299 N VAL A 21 42.814 -1.450 5.210 1.00 0.00 N ATOM 300 CA VAL A 21 42.607 -1.480 6.695 1.00 0.00 C ATOM 301 C VAL A 21 43.000 -2.888 7.228 1.00 0.00 C ATOM 302 O VAL A 21 42.327 -3.868 6.947 1.00 0.00 O ATOM 303 CB VAL A 21 41.153 -1.104 7.057 1.00 0.00 C ATOM 304 CG1 VAL A 21 40.141 -2.098 6.466 1.00 0.00 C ATOM 305 CG2 VAL A 21 41.027 -1.085 8.579 1.00 0.00 C ATOM 0 H VAL A 21 42.501 -2.288 4.721 1.00 0.00 H new ATOM 0 HA VAL A 21 43.245 -0.737 7.174 1.00 0.00 H new ATOM 0 HB VAL A 21 40.930 -0.124 6.635 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.131 -1.797 6.744 1.00 0.00 H new ATOM 0 HG12 VAL A 21 40.231 -2.106 5.380 1.00 0.00 H new ATOM 0 HG13 VAL A 21 40.342 -3.096 6.854 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.006 -0.821 8.856 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.268 -2.071 8.976 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.717 -0.349 8.992 1.00 0.00 H new ATOM 315 N PRO A 22 44.109 -2.938 7.964 1.00 0.00 N ATOM 316 CA PRO A 22 44.572 -4.254 8.498 1.00 0.00 C ATOM 317 C PRO A 22 44.512 -4.273 10.041 1.00 0.00 C ATOM 318 O PRO A 22 43.825 -5.092 10.622 1.00 0.00 O ATOM 319 CB PRO A 22 46.022 -4.403 8.002 1.00 0.00 C ATOM 320 CG PRO A 22 46.408 -3.081 7.300 1.00 0.00 C ATOM 321 CD PRO A 22 45.231 -2.120 7.438 1.00 0.00 C ATOM 0 HA PRO A 22 43.941 -5.075 8.158 1.00 0.00 H new ATOM 0 HB2 PRO A 22 46.694 -4.605 8.836 1.00 0.00 H new ATOM 0 HB3 PRO A 22 46.108 -5.243 7.313 1.00 0.00 H new ATOM 0 HG2 PRO A 22 47.304 -2.656 7.752 1.00 0.00 H new ATOM 0 HG3 PRO A 22 46.635 -3.259 6.249 1.00 0.00 H new ATOM 0 HD2 PRO A 22 45.471 -1.301 8.116 1.00 0.00 H new ATOM 0 HD3 PRO A 22 44.974 -1.674 6.477 1.00 0.00 H new ATOM 329 N GLY A 23 45.245 -3.387 10.699 1.00 0.00 N ATOM 330 CA GLY A 23 45.263 -3.344 12.200 1.00 0.00 C ATOM 331 C GLY A 23 46.678 -3.647 12.711 1.00 0.00 C ATOM 332 O GLY A 23 47.183 -2.962 13.579 1.00 0.00 O ATOM 0 H GLY A 23 45.835 -2.687 10.249 1.00 0.00 H new ATOM 0 HA2 GLY A 23 44.943 -2.362 12.549 1.00 0.00 H new ATOM 0 HA3 GLY A 23 44.558 -4.071 12.602 1.00 0.00 H new ATOM 336 N GLN A 24 47.321 -4.662 12.161 1.00 0.00 N ATOM 337 CA GLN A 24 48.725 -5.027 12.590 1.00 0.00 C ATOM 338 C GLN A 24 49.772 -4.619 11.516 1.00 0.00 C ATOM 339 O GLN A 24 50.870 -5.152 11.462 1.00 0.00 O ATOM 340 CB GLN A 24 48.779 -6.535 12.830 1.00 0.00 C ATOM 341 CG GLN A 24 48.564 -6.847 14.322 1.00 0.00 C ATOM 342 CD GLN A 24 47.064 -6.843 14.651 1.00 0.00 C ATOM 343 OE1 GLN A 24 46.386 -7.823 14.448 1.00 0.00 O ATOM 344 NE2 GLN A 24 46.513 -5.777 15.150 1.00 0.00 N ATOM 0 H GLN A 24 46.932 -5.257 11.429 1.00 0.00 H new ATOM 0 HA GLN A 24 48.970 -4.487 13.504 1.00 0.00 H new ATOM 0 HB2 GLN A 24 48.014 -7.033 12.234 1.00 0.00 H new ATOM 0 HB3 GLN A 24 49.742 -6.928 12.505 1.00 0.00 H new ATOM 0 HG2 GLN A 24 48.995 -7.819 14.564 1.00 0.00 H new ATOM 0 HG3 GLN A 24 49.081 -6.108 14.934 1.00 0.00 H new ATOM 0 HE21 GLN A 24 47.077 -4.945 15.325 1.00 0.00 H new ATOM 0 HE22 GLN A 24 45.516 -5.772 15.367 1.00 0.00 H new ATOM 353 N ASN A 25 49.427 -3.679 10.675 1.00 0.00 N ATOM 354 CA ASN A 25 50.348 -3.196 9.586 1.00 0.00 C ATOM 355 C ASN A 25 50.670 -1.683 9.729 1.00 0.00 C ATOM 356 O ASN A 25 51.643 -1.221 9.160 1.00 0.00 O ATOM 357 CB ASN A 25 49.648 -3.449 8.250 1.00 0.00 C ATOM 358 CG ASN A 25 50.640 -3.649 7.136 1.00 0.00 C ATOM 359 OD1 ASN A 25 51.636 -4.332 7.279 1.00 0.00 O ATOM 360 ND2 ASN A 25 50.395 -3.066 6.014 1.00 0.00 N ATOM 0 H ASN A 25 48.522 -3.209 10.693 1.00 0.00 H new ATOM 0 HA ASN A 25 51.295 -3.732 9.650 1.00 0.00 H new ATOM 0 HB2 ASN A 25 49.011 -4.329 8.333 1.00 0.00 H new ATOM 0 HB3 ASN A 25 48.999 -2.606 8.013 1.00 0.00 H new ATOM 0 HD21 ASN A 25 51.040 -3.174 5.231 1.00 0.00 H new ATOM 0 HD22 ASN A 25 49.556 -2.496 5.908 1.00 0.00 H new ATOM 367 N THR A 26 49.877 -0.931 10.501 1.00 0.00 N ATOM 368 CA THR A 26 50.104 0.559 10.720 1.00 0.00 C ATOM 369 C THR A 26 51.554 0.888 11.148 1.00 0.00 C ATOM 370 O THR A 26 51.987 2.018 10.997 1.00 0.00 O ATOM 371 CB THR A 26 49.140 1.079 11.808 1.00 0.00 C ATOM 372 OG1 THR A 26 49.129 0.181 12.913 1.00 0.00 O ATOM 373 CG2 THR A 26 47.721 1.190 11.244 1.00 0.00 C ATOM 0 H THR A 26 49.066 -1.300 10.997 1.00 0.00 H new ATOM 0 HA THR A 26 49.917 1.048 9.764 1.00 0.00 H new ATOM 0 HB THR A 26 49.481 2.062 12.134 1.00 0.00 H new ATOM 0 HG1 THR A 26 48.517 0.517 13.601 1.00 0.00 H new ATOM 0 HG21 THR A 26 47.049 1.558 12.019 1.00 0.00 H new ATOM 0 HG22 THR A 26 47.717 1.883 10.402 1.00 0.00 H new ATOM 0 HG23 THR A 26 47.385 0.209 10.908 1.00 0.00 H new ATOM 381 N GLY A 27 52.306 -0.083 11.660 1.00 0.00 N ATOM 382 CA GLY A 27 53.741 0.158 12.073 1.00 0.00 C ATOM 383 C GLY A 27 54.581 0.730 10.901 1.00 0.00 C ATOM 384 O GLY A 27 55.571 1.403 11.136 1.00 0.00 O ATOM 0 H GLY A 27 51.980 -1.038 11.808 1.00 0.00 H new ATOM 0 HA2 GLY A 27 53.767 0.852 12.913 1.00 0.00 H new ATOM 0 HA3 GLY A 27 54.184 -0.777 12.417 1.00 0.00 H new ATOM 388 N GLY A 28 54.183 0.483 9.651 1.00 0.00 N ATOM 389 CA GLY A 28 54.933 1.031 8.466 1.00 0.00 C ATOM 390 C GLY A 28 55.167 -0.062 7.415 1.00 0.00 C ATOM 391 O GLY A 28 56.204 -0.700 7.391 1.00 0.00 O ATOM 0 H GLY A 28 53.366 -0.078 9.412 1.00 0.00 H new ATOM 0 HA2 GLY A 28 54.371 1.853 8.023 1.00 0.00 H new ATOM 0 HA3 GLY A 28 55.890 1.438 8.792 1.00 0.00 H new ATOM 395 N GLN A 29 54.202 -0.274 6.547 1.00 0.00 N ATOM 396 CA GLN A 29 54.331 -1.311 5.471 1.00 0.00 C ATOM 397 C GLN A 29 53.535 -0.863 4.226 1.00 0.00 C ATOM 398 O GLN A 29 54.062 -0.810 3.129 1.00 0.00 O ATOM 399 CB GLN A 29 53.786 -2.640 6.002 1.00 0.00 C ATOM 400 CG GLN A 29 54.063 -3.773 4.997 1.00 0.00 C ATOM 401 CD GLN A 29 55.475 -4.359 5.193 1.00 0.00 C ATOM 402 OE1 GLN A 29 56.248 -3.878 5.994 1.00 0.00 O ATOM 403 NE2 GLN A 29 55.854 -5.378 4.487 1.00 0.00 N ATOM 0 H GLN A 29 53.318 0.236 6.540 1.00 0.00 H new ATOM 0 HA GLN A 29 55.377 -1.435 5.189 1.00 0.00 H new ATOM 0 HB2 GLN A 29 54.250 -2.874 6.960 1.00 0.00 H new ATOM 0 HB3 GLN A 29 52.714 -2.556 6.179 1.00 0.00 H new ATOM 0 HG2 GLN A 29 53.319 -4.561 5.119 1.00 0.00 H new ATOM 0 HG3 GLN A 29 53.962 -3.394 3.980 1.00 0.00 H new ATOM 0 HE21 GLN A 29 55.216 -5.794 3.809 1.00 0.00 H new ATOM 0 HE22 GLN A 29 56.790 -5.763 4.610 1.00 0.00 H new ATOM 412 N GLU A 30 52.273 -0.536 4.414 1.00 0.00 N ATOM 413 CA GLU A 30 51.389 -0.069 3.289 1.00 0.00 C ATOM 414 C GLU A 30 51.751 1.378 2.843 1.00 0.00 C ATOM 415 O GLU A 30 51.438 1.769 1.729 1.00 0.00 O ATOM 416 CB GLU A 30 49.901 -0.143 3.736 1.00 0.00 C ATOM 417 CG GLU A 30 49.594 0.827 4.912 1.00 0.00 C ATOM 418 CD GLU A 30 49.773 0.125 6.267 1.00 0.00 C ATOM 419 OE1 GLU A 30 48.839 -0.518 6.720 1.00 0.00 O ATOM 420 OE2 GLU A 30 50.855 0.234 6.823 1.00 0.00 O ATOM 0 H GLU A 30 51.808 -0.574 5.321 1.00 0.00 H new ATOM 0 HA GLU A 30 51.546 -0.724 2.432 1.00 0.00 H new ATOM 0 HB2 GLU A 30 49.257 0.098 2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 30 49.664 -1.163 4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 30 50.255 1.692 4.857 1.00 0.00 H new ATOM 0 HG3 GLU A 30 48.573 1.200 4.824 1.00 0.00 H new ATOM 427 N ALA A 31 52.391 2.174 3.699 1.00 0.00 N ATOM 428 CA ALA A 31 52.749 3.590 3.326 1.00 0.00 C ATOM 429 C ALA A 31 54.230 3.922 3.651 1.00 0.00 C ATOM 430 O ALA A 31 54.923 3.171 4.321 1.00 0.00 O ATOM 431 CB ALA A 31 51.838 4.535 4.120 1.00 0.00 C ATOM 0 H ALA A 31 52.677 1.896 4.638 1.00 0.00 H new ATOM 0 HA ALA A 31 52.614 3.711 2.251 1.00 0.00 H new ATOM 0 HB1 ALA A 31 52.077 5.568 3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 31 50.797 4.332 3.870 1.00 0.00 H new ATOM 0 HB3 ALA A 31 51.992 4.377 5.187 1.00 0.00 H new ATOM 437 N ARG A 32 54.689 5.080 3.194 1.00 0.00 N ATOM 438 CA ARG A 32 56.096 5.554 3.456 1.00 0.00 C ATOM 439 C ARG A 32 56.065 6.909 4.316 1.00 0.00 C ATOM 440 O ARG A 32 56.033 7.992 3.759 1.00 0.00 O ATOM 441 CB ARG A 32 56.805 5.693 2.077 1.00 0.00 C ATOM 442 CG ARG A 32 56.428 6.955 1.305 1.00 0.00 C ATOM 443 CD ARG A 32 57.591 7.943 1.413 1.00 0.00 C ATOM 444 NE ARG A 32 57.240 9.275 0.802 1.00 0.00 N ATOM 445 CZ ARG A 32 56.778 9.375 -0.404 1.00 0.00 C ATOM 446 NH1 ARG A 32 57.575 9.189 -1.412 1.00 0.00 N ATOM 447 NH2 ARG A 32 55.527 9.667 -0.594 1.00 0.00 N ATOM 0 H ARG A 32 54.130 5.727 2.638 1.00 0.00 H new ATOM 0 HA ARG A 32 56.666 4.845 4.056 1.00 0.00 H new ATOM 0 HB2 ARG A 32 57.884 5.684 2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 32 56.564 4.822 1.468 1.00 0.00 H new ATOM 0 HG2 ARG A 32 56.227 6.717 0.261 1.00 0.00 H new ATOM 0 HG3 ARG A 32 55.517 7.393 1.713 1.00 0.00 H new ATOM 0 HD2 ARG A 32 57.857 8.081 2.461 1.00 0.00 H new ATOM 0 HD3 ARG A 32 58.468 7.531 0.913 1.00 0.00 H new ATOM 0 HE ARG A 32 57.370 10.123 1.354 1.00 0.00 H new ATOM 0 HH11 ARG A 32 58.557 8.966 -1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 32 57.219 9.266 -2.365 1.00 0.00 H new ATOM 0 HH21 ARG A 32 54.911 9.817 0.205 1.00 0.00 H new ATOM 0 HH22 ARG A 32 55.160 9.746 -1.542 1.00 0.00 H new ATOM 461 N PRO A 33 56.055 6.821 5.679 1.00 0.00 N ATOM 462 CA PRO A 33 56.031 8.121 6.461 1.00 0.00 C ATOM 463 C PRO A 33 57.086 8.214 7.599 1.00 0.00 C ATOM 464 O PRO A 33 58.226 8.551 7.315 1.00 0.00 O ATOM 465 CB PRO A 33 54.599 8.217 6.997 1.00 0.00 C ATOM 466 CG PRO A 33 54.080 6.767 7.077 1.00 0.00 C ATOM 467 CD PRO A 33 54.962 5.918 6.143 1.00 0.00 C ATOM 0 HA PRO A 33 56.304 8.956 5.816 1.00 0.00 H new ATOM 0 HB2 PRO A 33 54.580 8.693 7.977 1.00 0.00 H new ATOM 0 HB3 PRO A 33 53.975 8.820 6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 33 54.133 6.395 8.100 1.00 0.00 H new ATOM 0 HG3 PRO A 33 53.035 6.715 6.772 1.00 0.00 H new ATOM 0 HD2 PRO A 33 55.367 5.053 6.668 1.00 0.00 H new ATOM 0 HD3 PRO A 33 54.385 5.538 5.300 1.00 0.00 H new ATOM 475 N ASN A 34 56.751 7.970 8.879 1.00 0.00 N ATOM 476 CA ASN A 34 57.809 8.097 9.950 1.00 0.00 C ATOM 477 C ASN A 34 58.162 6.828 10.700 1.00 0.00 C ATOM 478 O ASN A 34 59.113 6.835 11.459 1.00 0.00 O ATOM 479 CB ASN A 34 57.585 9.213 10.870 1.00 0.00 C ATOM 480 CG ASN A 34 56.172 9.209 11.472 1.00 0.00 C ATOM 481 OD1 ASN A 34 55.207 9.463 10.788 1.00 0.00 O ATOM 482 ND2 ASN A 34 56.005 8.923 12.728 1.00 0.00 N ATOM 0 H ASN A 34 55.823 7.699 9.204 1.00 0.00 H new ATOM 0 HA ASN A 34 58.695 8.324 9.358 1.00 0.00 H new ATOM 0 HB2 ASN A 34 58.319 9.168 11.675 1.00 0.00 H new ATOM 0 HB3 ASN A 34 57.748 10.152 10.342 1.00 0.00 H new ATOM 0 HD21 ASN A 34 55.067 8.914 13.129 1.00 0.00 H new ATOM 0 HD22 ASN A 34 56.812 8.707 13.314 1.00 0.00 H new ATOM 489 N TYR A 35 57.524 5.754 10.344 1.00 0.00 N ATOM 490 CA TYR A 35 57.897 4.359 10.781 1.00 0.00 C ATOM 491 C TYR A 35 59.436 4.256 11.158 1.00 0.00 C ATOM 492 O TYR A 35 59.822 3.799 12.215 1.00 0.00 O ATOM 493 CB TYR A 35 57.557 3.435 9.562 1.00 0.00 C ATOM 494 CG TYR A 35 57.782 4.024 8.122 1.00 0.00 C ATOM 495 CD1 TYR A 35 58.266 5.331 7.819 1.00 0.00 C ATOM 496 CD2 TYR A 35 57.545 3.174 7.060 1.00 0.00 C ATOM 497 CE1 TYR A 35 58.487 5.729 6.536 1.00 0.00 C ATOM 498 CE2 TYR A 35 57.807 3.587 5.756 1.00 0.00 C ATOM 499 CZ TYR A 35 58.280 4.876 5.500 1.00 0.00 C ATOM 500 OH TYR A 35 58.638 5.278 4.235 1.00 0.00 O ATOM 0 H TYR A 35 56.709 5.777 9.731 1.00 0.00 H new ATOM 0 HA TYR A 35 57.351 4.067 11.678 1.00 0.00 H new ATOM 0 HB2 TYR A 35 58.153 2.527 9.651 1.00 0.00 H new ATOM 0 HB3 TYR A 35 56.511 3.139 9.645 1.00 0.00 H new ATOM 0 HD1 TYR A 35 58.462 6.021 8.626 1.00 0.00 H new ATOM 0 HD2 TYR A 35 57.154 2.184 7.242 1.00 0.00 H new ATOM 0 HE1 TYR A 35 58.831 6.734 6.340 1.00 0.00 H new ATOM 0 HE2 TYR A 35 57.643 2.904 4.935 1.00 0.00 H new ATOM 0 HH TYR A 35 58.832 4.491 3.684 1.00 0.00 H new ATOM 510 N HIS A 36 60.245 4.772 10.271 1.00 0.00 N ATOM 511 CA HIS A 36 61.761 4.924 10.340 1.00 0.00 C ATOM 512 C HIS A 36 62.084 6.264 9.553 1.00 0.00 C ATOM 513 O HIS A 36 63.023 6.380 8.832 1.00 0.00 O ATOM 514 CB HIS A 36 62.378 3.739 9.649 1.00 0.00 C ATOM 515 CG HIS A 36 61.700 3.626 8.366 1.00 0.00 C ATOM 516 ND1 HIS A 36 61.160 2.464 7.990 1.00 0.00 N ATOM 517 CD2 HIS A 36 61.298 4.579 7.460 1.00 0.00 C ATOM 518 CE1 HIS A 36 60.454 2.726 6.922 1.00 0.00 C ATOM 519 NE2 HIS A 36 60.544 3.970 6.550 1.00 0.00 N ATOM 0 H HIS A 36 59.879 5.141 9.393 1.00 0.00 H new ATOM 0 HA HIS A 36 62.148 4.968 11.358 1.00 0.00 H new ATOM 0 HB2 HIS A 36 63.450 3.881 9.513 1.00 0.00 H new ATOM 0 HB3 HIS A 36 62.249 2.832 10.240 1.00 0.00 H new ATOM 0 HD2 HIS A 36 61.549 5.629 7.483 1.00 0.00 H new ATOM 0 HE1 HIS A 36 59.859 1.989 6.403 1.00 0.00 H new ATOM 0 HE2 HIS A 36 60.120 4.393 5.724 1.00 0.00 H new ATOM 527 N CYS A 37 61.177 7.197 9.638 1.00 0.00 N ATOM 528 CA CYS A 37 61.150 8.515 8.898 1.00 0.00 C ATOM 529 C CYS A 37 61.651 8.409 7.462 1.00 0.00 C ATOM 530 O CYS A 37 62.544 9.099 7.028 1.00 0.00 O ATOM 531 CB CYS A 37 61.806 9.500 9.767 1.00 0.00 C ATOM 532 SG CYS A 37 63.545 9.084 10.103 1.00 0.00 S ATOM 0 H CYS A 37 60.370 7.092 10.252 1.00 0.00 H new ATOM 0 HA CYS A 37 60.132 8.862 8.719 1.00 0.00 H new ATOM 0 HB2 CYS A 37 61.755 10.483 9.299 1.00 0.00 H new ATOM 0 HB3 CYS A 37 61.263 9.567 10.710 1.00 0.00 H new ATOM 0 HG CYS A 37 63.602 8.171 11.026 1.00 0.00 H new ATOM 538 N GLN A 38 61.000 7.478 6.771 1.00 0.00 N ATOM 539 CA GLN A 38 61.249 7.063 5.331 1.00 0.00 C ATOM 540 C GLN A 38 62.731 7.197 4.999 1.00 0.00 C ATOM 541 O GLN A 38 63.086 7.620 3.932 1.00 0.00 O ATOM 542 CB GLN A 38 60.310 7.923 4.441 1.00 0.00 C ATOM 543 CG GLN A 38 60.504 7.650 2.936 1.00 0.00 C ATOM 544 CD GLN A 38 60.829 8.953 2.179 1.00 0.00 C ATOM 545 OE1 GLN A 38 60.185 9.283 1.206 1.00 0.00 O ATOM 546 NE2 GLN A 38 61.819 9.706 2.566 1.00 0.00 N ATOM 0 H GLN A 38 60.239 6.945 7.192 1.00 0.00 H new ATOM 0 HA GLN A 38 61.015 6.014 5.151 1.00 0.00 H new ATOM 0 HB2 GLN A 38 59.274 7.722 4.712 1.00 0.00 H new ATOM 0 HB3 GLN A 38 60.492 8.979 4.641 1.00 0.00 H new ATOM 0 HG2 GLN A 38 61.311 6.931 2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 38 59.600 7.201 2.524 1.00 0.00 H new ATOM 0 HE21 GLN A 38 62.371 9.443 3.382 1.00 0.00 H new ATOM 0 HE22 GLN A 38 62.042 10.559 2.053 1.00 0.00 H new ATOM 555 N LEU A 39 63.575 6.842 5.960 1.00 0.00 N ATOM 556 CA LEU A 39 65.059 6.974 5.830 1.00 0.00 C ATOM 557 C LEU A 39 65.729 6.036 6.799 1.00 0.00 C ATOM 558 O LEU A 39 66.507 5.200 6.398 1.00 0.00 O ATOM 559 CB LEU A 39 65.413 8.395 6.217 1.00 0.00 C ATOM 560 CG LEU A 39 64.839 9.354 5.185 1.00 0.00 C ATOM 561 CD1 LEU A 39 65.224 10.757 5.547 1.00 0.00 C ATOM 562 CD2 LEU A 39 65.316 8.969 3.774 1.00 0.00 C ATOM 0 H LEU A 39 63.274 6.455 6.854 1.00 0.00 H new ATOM 0 HA LEU A 39 65.382 6.740 4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 39 65.015 8.625 7.205 1.00 0.00 H new ATOM 0 HB3 LEU A 39 66.495 8.510 6.275 1.00 0.00 H new ATOM 0 HG LEU A 39 63.751 9.290 5.182 1.00 0.00 H new ATOM 0 HD11 LEU A 39 64.815 11.448 4.810 1.00 0.00 H new ATOM 0 HD12 LEU A 39 64.827 11.000 6.533 1.00 0.00 H new ATOM 0 HD13 LEU A 39 66.310 10.844 5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 39 64.897 9.664 3.046 1.00 0.00 H new ATOM 0 HD22 LEU A 39 66.404 9.013 3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 39 64.985 7.957 3.541 1.00 0.00 H new ATOM 574 N CYS A 40 65.360 6.130 8.076 1.00 0.00 N ATOM 575 CA CYS A 40 65.876 5.190 9.107 1.00 0.00 C ATOM 576 C CYS A 40 65.677 3.742 8.561 1.00 0.00 C ATOM 577 O CYS A 40 66.484 2.870 8.813 1.00 0.00 O ATOM 578 CB CYS A 40 65.177 5.390 10.470 1.00 0.00 C ATOM 579 SG CYS A 40 65.305 7.127 10.986 1.00 0.00 S ATOM 0 H CYS A 40 64.714 6.834 8.432 1.00 0.00 H new ATOM 0 HA CYS A 40 66.934 5.380 9.290 1.00 0.00 H new ATOM 0 HB2 CYS A 40 64.129 5.100 10.396 1.00 0.00 H new ATOM 0 HB3 CYS A 40 65.634 4.745 11.220 1.00 0.00 H new ATOM 0 HG CYS A 40 64.617 7.873 10.173 1.00 0.00 H new ATOM 585 N PHE A 41 64.615 3.553 7.733 1.00 0.00 N ATOM 586 CA PHE A 41 64.263 2.282 7.036 1.00 0.00 C ATOM 587 C PHE A 41 64.762 1.033 7.806 1.00 0.00 C ATOM 588 O PHE A 41 65.630 0.297 7.365 1.00 0.00 O ATOM 589 CB PHE A 41 64.799 2.381 5.580 1.00 0.00 C ATOM 590 CG PHE A 41 63.931 3.251 4.671 1.00 0.00 C ATOM 591 CD1 PHE A 41 62.533 3.279 4.731 1.00 0.00 C ATOM 592 CD2 PHE A 41 64.570 4.070 3.757 1.00 0.00 C ATOM 593 CE1 PHE A 41 61.834 4.116 3.897 1.00 0.00 C ATOM 594 CE2 PHE A 41 63.859 4.900 2.927 1.00 0.00 C ATOM 595 CZ PHE A 41 62.496 4.924 3.005 1.00 0.00 C ATOM 0 H PHE A 41 63.958 4.305 7.524 1.00 0.00 H new ATOM 0 HA PHE A 41 63.181 2.150 7.003 1.00 0.00 H new ATOM 0 HB2 PHE A 41 65.811 2.786 5.600 1.00 0.00 H new ATOM 0 HB3 PHE A 41 64.865 1.379 5.156 1.00 0.00 H new ATOM 0 HD1 PHE A 41 62.007 2.645 5.430 1.00 0.00 H new ATOM 0 HD2 PHE A 41 65.648 4.056 3.696 1.00 0.00 H new ATOM 0 HE1 PHE A 41 60.755 4.139 3.943 1.00 0.00 H new ATOM 0 HE2 PHE A 41 64.374 5.530 2.217 1.00 0.00 H new ATOM 0 HZ PHE A 41 61.934 5.583 2.360 1.00 0.00 H new ATOM 605 N LEU A 42 64.162 0.816 8.966 1.00 0.00 N ATOM 606 CA LEU A 42 64.476 -0.354 9.857 1.00 0.00 C ATOM 607 C LEU A 42 63.166 -0.784 10.563 1.00 0.00 C ATOM 608 O LEU A 42 62.277 0.040 10.758 1.00 0.00 O ATOM 609 CB LEU A 42 65.530 0.070 10.898 1.00 0.00 C ATOM 610 CG LEU A 42 66.036 -1.144 11.697 1.00 0.00 C ATOM 611 CD1 LEU A 42 66.993 -1.973 10.838 1.00 0.00 C ATOM 612 CD2 LEU A 42 66.781 -0.657 12.940 1.00 0.00 C ATOM 0 H LEU A 42 63.439 1.431 9.341 1.00 0.00 H new ATOM 0 HA LEU A 42 64.874 -1.187 9.278 1.00 0.00 H new ATOM 0 HB2 LEU A 42 66.368 0.554 10.396 1.00 0.00 H new ATOM 0 HB3 LEU A 42 65.099 0.804 11.579 1.00 0.00 H new ATOM 0 HG LEU A 42 65.184 -1.759 11.988 1.00 0.00 H new ATOM 0 HD11 LEU A 42 67.346 -2.830 11.411 1.00 0.00 H new ATOM 0 HD12 LEU A 42 66.472 -2.322 9.947 1.00 0.00 H new ATOM 0 HD13 LEU A 42 67.843 -1.358 10.544 1.00 0.00 H new ATOM 0 HD21 LEU A 42 67.141 -1.515 13.508 1.00 0.00 H new ATOM 0 HD22 LEU A 42 67.628 -0.041 12.638 1.00 0.00 H new ATOM 0 HD23 LEU A 42 66.106 -0.068 13.561 1.00 0.00 H new ATOM 624 N ARG A 43 63.047 -2.062 10.915 1.00 0.00 N ATOM 625 CA ARG A 43 61.801 -2.641 11.595 1.00 0.00 C ATOM 626 C ARG A 43 60.486 -2.034 11.009 1.00 0.00 C ATOM 627 O ARG A 43 59.580 -1.648 11.740 1.00 0.00 O ATOM 628 CB ARG A 43 61.888 -2.444 13.136 1.00 0.00 C ATOM 629 CG ARG A 43 62.072 -0.961 13.511 1.00 0.00 C ATOM 630 CD ARG A 43 61.521 -0.702 14.922 1.00 0.00 C ATOM 631 NE ARG A 43 60.196 0.025 14.854 1.00 0.00 N ATOM 632 CZ ARG A 43 60.012 1.049 14.065 1.00 0.00 C ATOM 633 NH1 ARG A 43 60.375 2.232 14.446 1.00 0.00 N ATOM 634 NH2 ARG A 43 59.471 0.877 12.900 1.00 0.00 N ATOM 0 H ARG A 43 63.781 -2.752 10.756 1.00 0.00 H new ATOM 0 HA ARG A 43 61.769 -3.711 11.389 1.00 0.00 H new ATOM 0 HB2 ARG A 43 60.981 -2.828 13.604 1.00 0.00 H new ATOM 0 HB3 ARG A 43 62.721 -3.025 13.531 1.00 0.00 H new ATOM 0 HG2 ARG A 43 63.128 -0.696 13.470 1.00 0.00 H new ATOM 0 HG3 ARG A 43 61.556 -0.328 12.789 1.00 0.00 H new ATOM 0 HD2 ARG A 43 61.396 -1.648 15.448 1.00 0.00 H new ATOM 0 HD3 ARG A 43 62.236 -0.112 15.494 1.00 0.00 H new ATOM 0 HE ARG A 43 59.425 -0.294 15.441 1.00 0.00 H new ATOM 0 HH11 ARG A 43 60.804 2.363 15.362 1.00 0.00 H new ATOM 0 HH12 ARG A 43 60.232 3.032 13.830 1.00 0.00 H new ATOM 0 HH21 ARG A 43 59.190 -0.057 12.601 1.00 0.00 H new ATOM 0 HH22 ARG A 43 59.326 1.675 12.282 1.00 0.00 H new ATOM 648 N SER A 44 60.403 -1.940 9.685 1.00 0.00 N ATOM 649 CA SER A 44 59.197 -1.343 8.992 1.00 0.00 C ATOM 650 C SER A 44 59.392 -1.459 7.443 1.00 0.00 C ATOM 651 O SER A 44 59.277 -2.547 6.915 1.00 0.00 O ATOM 652 CB SER A 44 59.052 0.113 9.463 1.00 0.00 C ATOM 653 OG SER A 44 57.688 0.467 9.431 1.00 0.00 O ATOM 0 H SER A 44 61.134 -2.258 9.049 1.00 0.00 H new ATOM 0 HA SER A 44 58.279 -1.875 9.242 1.00 0.00 H new ATOM 0 HB2 SER A 44 59.447 0.224 10.473 1.00 0.00 H new ATOM 0 HB3 SER A 44 59.629 0.777 8.820 1.00 0.00 H new ATOM 0 HG SER A 44 57.226 -0.072 8.755 1.00 0.00 H new ATOM 659 N LEU A 45 59.749 -0.369 6.732 1.00 0.00 N ATOM 660 CA LEU A 45 60.048 -0.373 5.274 1.00 0.00 C ATOM 661 C LEU A 45 58.820 -0.551 4.404 1.00 0.00 C ATOM 662 O LEU A 45 58.469 0.346 3.652 1.00 0.00 O ATOM 663 CB LEU A 45 61.117 -1.451 4.963 1.00 0.00 C ATOM 664 CG LEU A 45 62.498 -1.007 5.483 1.00 0.00 C ATOM 665 CD1 LEU A 45 62.842 0.323 4.872 1.00 0.00 C ATOM 666 CD2 LEU A 45 62.505 -0.838 7.014 1.00 0.00 C ATOM 0 H LEU A 45 59.841 0.554 7.155 1.00 0.00 H new ATOM 0 HA LEU A 45 60.439 0.613 5.025 1.00 0.00 H new ATOM 0 HB2 LEU A 45 60.834 -2.396 5.426 1.00 0.00 H new ATOM 0 HB3 LEU A 45 61.165 -1.624 3.888 1.00 0.00 H new ATOM 0 HG LEU A 45 63.220 -1.777 5.210 1.00 0.00 H new ATOM 0 HD11 LEU A 45 63.818 0.648 5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 45 62.870 0.228 3.786 1.00 0.00 H new ATOM 0 HD13 LEU A 45 62.088 1.058 5.153 1.00 0.00 H new ATOM 0 HD21 LEU A 45 63.496 -0.524 7.341 1.00 0.00 H new ATOM 0 HD22 LEU A 45 61.773 -0.083 7.300 1.00 0.00 H new ATOM 0 HD23 LEU A 45 62.251 -1.787 7.486 1.00 0.00 H new ATOM 678 N GLY A 46 58.218 -1.707 4.437 1.00 0.00 N ATOM 679 CA GLY A 46 57.048 -1.971 3.533 1.00 0.00 C ATOM 680 C GLY A 46 57.526 -2.820 2.348 1.00 0.00 C ATOM 681 O GLY A 46 56.842 -3.711 1.878 1.00 0.00 O ATOM 0 H GLY A 46 58.479 -2.482 5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 46 56.260 -2.491 4.077 1.00 0.00 H new ATOM 0 HA3 GLY A 46 56.624 -1.031 3.179 1.00 0.00 H new ATOM 685 N ILE A 47 58.704 -2.501 1.868 1.00 0.00 N ATOM 686 CA ILE A 47 59.339 -3.179 0.705 1.00 0.00 C ATOM 687 C ILE A 47 60.855 -3.295 0.963 1.00 0.00 C ATOM 688 O ILE A 47 61.342 -2.902 2.017 1.00 0.00 O ATOM 689 CB ILE A 47 59.123 -2.278 -0.545 1.00 0.00 C ATOM 690 CG1 ILE A 47 59.169 -0.748 -0.200 1.00 0.00 C ATOM 691 CG2 ILE A 47 57.750 -2.592 -1.141 1.00 0.00 C ATOM 692 CD1 ILE A 47 60.458 -0.316 0.535 1.00 0.00 C ATOM 0 H ILE A 47 59.277 -1.755 2.263 1.00 0.00 H new ATOM 0 HA ILE A 47 58.908 -4.169 0.555 1.00 0.00 H new ATOM 0 HB ILE A 47 59.930 -2.489 -1.246 1.00 0.00 H new ATOM 0 HG12 ILE A 47 59.077 -0.174 -1.122 1.00 0.00 H new ATOM 0 HG13 ILE A 47 58.307 -0.498 0.419 1.00 0.00 H new ATOM 0 HG21 ILE A 47 57.583 -1.968 -2.019 1.00 0.00 H new ATOM 0 HG22 ILE A 47 57.710 -3.642 -1.429 1.00 0.00 H new ATOM 0 HG23 ILE A 47 56.977 -2.390 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 47 60.419 0.754 0.740 1.00 0.00 H new ATOM 0 HD12 ILE A 47 60.542 -0.863 1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 47 61.324 -0.534 -0.090 1.00 0.00 H new ATOM 704 N ASP A 48 61.615 -3.722 -0.026 1.00 0.00 N ATOM 705 CA ASP A 48 63.100 -3.720 0.117 1.00 0.00 C ATOM 706 C ASP A 48 63.482 -2.255 -0.200 1.00 0.00 C ATOM 707 O ASP A 48 63.788 -1.922 -1.332 1.00 0.00 O ATOM 708 CB ASP A 48 63.726 -4.713 -0.903 1.00 0.00 C ATOM 709 CG ASP A 48 65.270 -4.745 -0.848 1.00 0.00 C ATOM 710 OD1 ASP A 48 65.871 -4.109 0.011 1.00 0.00 O ATOM 711 OD2 ASP A 48 65.837 -5.422 -1.684 1.00 0.00 O ATOM 0 H ASP A 48 61.266 -4.069 -0.919 1.00 0.00 H new ATOM 0 HA ASP A 48 63.455 -4.035 1.098 1.00 0.00 H new ATOM 0 HB2 ASP A 48 63.341 -5.714 -0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 48 63.410 -4.438 -1.909 1.00 0.00 H new ATOM 716 N TYR A 49 63.360 -1.355 0.778 1.00 0.00 N ATOM 717 CA TYR A 49 63.616 0.103 0.508 1.00 0.00 C ATOM 718 C TYR A 49 65.006 0.321 -0.044 1.00 0.00 C ATOM 719 O TYR A 49 66.014 0.119 0.617 1.00 0.00 O ATOM 720 CB TYR A 49 63.423 0.977 1.772 1.00 0.00 C ATOM 721 CG TYR A 49 62.357 2.036 1.504 1.00 0.00 C ATOM 722 CD1 TYR A 49 62.583 3.069 0.574 1.00 0.00 C ATOM 723 CD2 TYR A 49 61.117 1.963 2.154 1.00 0.00 C ATOM 724 CE1 TYR A 49 61.588 4.002 0.314 1.00 0.00 C ATOM 725 CE2 TYR A 49 60.118 2.886 1.876 1.00 0.00 C ATOM 726 CZ TYR A 49 60.347 3.911 0.956 1.00 0.00 C ATOM 727 OH TYR A 49 59.357 4.829 0.686 1.00 0.00 O ATOM 0 H TYR A 49 63.096 -1.576 1.738 1.00 0.00 H new ATOM 0 HA TYR A 49 62.880 0.410 -0.235 1.00 0.00 H new ATOM 0 HB2 TYR A 49 63.127 0.354 2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 49 64.364 1.455 2.043 1.00 0.00 H new ATOM 0 HD1 TYR A 49 63.532 3.136 0.062 1.00 0.00 H new ATOM 0 HD2 TYR A 49 60.937 1.182 2.878 1.00 0.00 H new ATOM 0 HE1 TYR A 49 61.772 4.802 -0.387 1.00 0.00 H new ATOM 0 HE2 TYR A 49 59.162 2.811 2.372 1.00 0.00 H new ATOM 0 HH TYR A 49 58.652 4.403 0.155 1.00 0.00 H new ATOM 737 N LEU A 50 65.026 0.872 -1.230 1.00 0.00 N ATOM 738 CA LEU A 50 66.294 1.305 -1.872 1.00 0.00 C ATOM 739 C LEU A 50 66.797 2.579 -1.111 1.00 0.00 C ATOM 740 O LEU A 50 67.785 3.175 -1.500 1.00 0.00 O ATOM 741 CB LEU A 50 65.925 1.677 -3.322 1.00 0.00 C ATOM 742 CG LEU A 50 67.154 1.997 -4.183 1.00 0.00 C ATOM 743 CD1 LEU A 50 66.966 1.345 -5.549 1.00 0.00 C ATOM 744 CD2 LEU A 50 67.285 3.513 -4.375 1.00 0.00 C ATOM 0 H LEU A 50 64.192 1.042 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 50 67.069 0.539 -1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 50 65.374 0.853 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 50 65.258 2.539 -3.313 1.00 0.00 H new ATOM 0 HG LEU A 50 68.051 1.620 -3.692 1.00 0.00 H new ATOM 0 HD11 LEU A 50 67.830 1.561 -6.177 1.00 0.00 H new ATOM 0 HD12 LEU A 50 66.867 0.266 -5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 50 66.067 1.741 -6.021 1.00 0.00 H new ATOM 0 HD21 LEU A 50 68.161 3.728 -4.988 1.00 0.00 H new ATOM 0 HD22 LEU A 50 66.393 3.895 -4.871 1.00 0.00 H new ATOM 0 HD23 LEU A 50 67.395 3.995 -3.403 1.00 0.00 H new ATOM 756 N ASP A 51 66.060 3.016 -0.053 1.00 0.00 N ATOM 757 CA ASP A 51 66.341 4.230 0.716 1.00 0.00 C ATOM 758 C ASP A 51 66.643 5.305 -0.313 1.00 0.00 C ATOM 759 O ASP A 51 67.692 5.892 -0.343 1.00 0.00 O ATOM 760 CB ASP A 51 67.429 3.944 1.767 1.00 0.00 C ATOM 761 CG ASP A 51 67.640 5.115 2.760 1.00 0.00 C ATOM 762 OD1 ASP A 51 67.104 6.198 2.561 1.00 0.00 O ATOM 763 OD2 ASP A 51 68.360 4.896 3.715 1.00 0.00 O ATOM 0 H ASP A 51 65.239 2.513 0.285 1.00 0.00 H new ATOM 0 HA ASP A 51 65.509 4.588 1.322 1.00 0.00 H new ATOM 0 HB2 ASP A 51 67.160 3.047 2.325 1.00 0.00 H new ATOM 0 HB3 ASP A 51 68.370 3.733 1.259 1.00 0.00 H new ATOM 768 N ALA A 52 65.670 5.496 -1.207 1.00 0.00 N ATOM 769 CA ALA A 52 65.768 6.479 -2.328 1.00 0.00 C ATOM 770 C ALA A 52 65.794 7.880 -1.699 1.00 0.00 C ATOM 771 O ALA A 52 64.831 8.628 -1.711 1.00 0.00 O ATOM 772 CB ALA A 52 64.546 6.258 -3.221 1.00 0.00 C ATOM 0 H ALA A 52 64.788 4.983 -1.189 1.00 0.00 H new ATOM 0 HA ALA A 52 66.664 6.363 -2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 52 64.575 6.957 -4.057 1.00 0.00 H new ATOM 0 HB2 ALA A 52 64.553 5.237 -3.602 1.00 0.00 H new ATOM 0 HB3 ALA A 52 63.637 6.423 -2.642 1.00 0.00 H new ATOM 778 N SER A 53 66.898 8.153 -1.057 1.00 0.00 N ATOM 779 CA SER A 53 67.115 9.390 -0.272 1.00 0.00 C ATOM 780 C SER A 53 68.558 9.309 0.295 1.00 0.00 C ATOM 781 O SER A 53 69.378 10.174 0.052 1.00 0.00 O ATOM 782 CB SER A 53 66.077 9.398 0.869 1.00 0.00 C ATOM 783 OG SER A 53 65.978 10.717 1.398 1.00 0.00 O ATOM 0 H SER A 53 67.702 7.525 -1.050 1.00 0.00 H new ATOM 0 HA SER A 53 67.002 10.298 -0.864 1.00 0.00 H new ATOM 0 HB2 SER A 53 65.107 9.068 0.498 1.00 0.00 H new ATOM 0 HB3 SER A 53 66.373 8.700 1.652 1.00 0.00 H new ATOM 0 HG SER A 53 65.060 11.043 1.293 1.00 0.00 H new ATOM 789 N LEU A 54 68.863 8.229 1.012 1.00 0.00 N ATOM 790 CA LEU A 54 70.245 7.997 1.586 1.00 0.00 C ATOM 791 C LEU A 54 70.876 6.698 0.988 1.00 0.00 C ATOM 792 O LEU A 54 72.079 6.633 0.794 1.00 0.00 O ATOM 793 CB LEU A 54 70.170 7.831 3.123 1.00 0.00 C ATOM 794 CG LEU A 54 69.184 8.824 3.762 1.00 0.00 C ATOM 795 CD1 LEU A 54 68.858 8.363 5.179 1.00 0.00 C ATOM 796 CD2 LEU A 54 69.809 10.220 3.817 1.00 0.00 C ATOM 0 H LEU A 54 68.196 7.487 1.225 1.00 0.00 H new ATOM 0 HA LEU A 54 70.859 8.861 1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 54 69.866 6.812 3.363 1.00 0.00 H new ATOM 0 HB3 LEU A 54 71.161 7.977 3.552 1.00 0.00 H new ATOM 0 HG LEU A 54 68.274 8.863 3.163 1.00 0.00 H new ATOM 0 HD11 LEU A 54 68.159 9.063 5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 54 68.408 7.371 5.144 1.00 0.00 H new ATOM 0 HD13 LEU A 54 69.774 8.325 5.769 1.00 0.00 H new ATOM 0 HD21 LEU A 54 69.104 10.917 4.271 1.00 0.00 H new ATOM 0 HD22 LEU A 54 70.721 10.187 4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 54 70.048 10.552 2.807 1.00 0.00 H new ATOM 808 N ARG A 55 70.058 5.681 0.702 1.00 0.00 N ATOM 809 CA ARG A 55 70.507 4.357 0.131 1.00 0.00 C ATOM 810 C ARG A 55 71.424 3.628 1.132 1.00 0.00 C ATOM 811 O ARG A 55 72.553 3.271 0.823 1.00 0.00 O ATOM 812 CB ARG A 55 71.209 4.551 -1.213 1.00 0.00 C ATOM 813 CG ARG A 55 70.203 5.090 -2.219 1.00 0.00 C ATOM 814 CD ARG A 55 70.900 6.094 -3.138 1.00 0.00 C ATOM 815 NE ARG A 55 71.174 7.357 -2.377 1.00 0.00 N ATOM 816 CZ ARG A 55 72.105 8.167 -2.763 1.00 0.00 C ATOM 817 NH1 ARG A 55 71.932 8.896 -3.822 1.00 0.00 N ATOM 818 NH2 ARG A 55 73.207 8.240 -2.081 1.00 0.00 N ATOM 0 H ARG A 55 69.050 5.730 0.853 1.00 0.00 H new ATOM 0 HA ARG A 55 69.626 3.739 -0.042 1.00 0.00 H new ATOM 0 HB2 ARG A 55 72.044 5.244 -1.106 1.00 0.00 H new ATOM 0 HB3 ARG A 55 71.622 3.605 -1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 55 69.783 4.273 -2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 55 69.373 5.569 -1.700 1.00 0.00 H new ATOM 0 HD2 ARG A 55 71.832 5.673 -3.514 1.00 0.00 H new ATOM 0 HD3 ARG A 55 70.274 6.307 -4.004 1.00 0.00 H new ATOM 0 HE ARG A 55 70.622 7.579 -1.549 1.00 0.00 H new ATOM 0 HH11 ARG A 55 71.062 8.830 -4.350 1.00 0.00 H new ATOM 0 HH12 ARG A 55 72.666 9.535 -4.127 1.00 0.00 H new ATOM 0 HH21 ARG A 55 73.332 7.662 -1.250 1.00 0.00 H new ATOM 0 HH22 ARG A 55 73.948 8.875 -2.376 1.00 0.00 H new ATOM 832 N LYS A 56 70.909 3.421 2.330 1.00 0.00 N ATOM 833 CA LYS A 56 71.663 2.710 3.467 1.00 0.00 C ATOM 834 C LYS A 56 72.589 1.592 2.932 1.00 0.00 C ATOM 835 O LYS A 56 73.792 1.617 3.139 1.00 0.00 O ATOM 836 CB LYS A 56 70.681 2.081 4.498 1.00 0.00 C ATOM 837 CG LYS A 56 69.320 1.685 3.864 1.00 0.00 C ATOM 838 CD LYS A 56 68.323 1.151 4.925 1.00 0.00 C ATOM 839 CE LYS A 56 68.435 1.892 6.279 1.00 0.00 C ATOM 840 NZ LYS A 56 68.322 3.379 6.105 1.00 0.00 N ATOM 0 H LYS A 56 69.969 3.719 2.589 1.00 0.00 H new ATOM 0 HA LYS A 56 72.266 3.476 3.954 1.00 0.00 H new ATOM 0 HB2 LYS A 56 71.142 1.198 4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 56 70.508 2.790 5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 56 68.887 2.551 3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 56 69.482 0.923 3.102 1.00 0.00 H new ATOM 0 HD2 LYS A 56 67.306 1.251 4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 56 68.502 0.087 5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 56 67.651 1.543 6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 56 69.389 1.651 6.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 69.176 3.838 6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 68.224 3.604 5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 67.487 3.726 6.619 1.00 0.00 H new ATOM 854 N LYS A 57 72.024 0.648 2.223 1.00 0.00 N ATOM 855 CA LYS A 57 72.808 -0.474 1.595 1.00 0.00 C ATOM 856 C LYS A 57 72.170 -0.714 0.208 1.00 0.00 C ATOM 857 O LYS A 57 71.900 -1.831 -0.208 1.00 0.00 O ATOM 858 CB LYS A 57 72.715 -1.730 2.487 1.00 0.00 C ATOM 859 CG LYS A 57 73.940 -1.806 3.410 1.00 0.00 C ATOM 860 CD LYS A 57 73.594 -1.207 4.782 1.00 0.00 C ATOM 861 CE LYS A 57 74.882 -0.830 5.532 1.00 0.00 C ATOM 862 NZ LYS A 57 75.464 0.441 4.975 1.00 0.00 N ATOM 0 H LYS A 57 71.021 0.603 2.045 1.00 0.00 H new ATOM 0 HA LYS A 57 73.866 -0.235 1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 57 71.802 -1.698 3.082 1.00 0.00 H new ATOM 0 HB3 LYS A 57 72.660 -2.624 1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 57 74.257 -2.843 3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 57 74.776 -1.264 2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 57 72.966 -0.325 4.655 1.00 0.00 H new ATOM 0 HD3 LYS A 57 73.020 -1.925 5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 57 74.668 -0.704 6.593 1.00 0.00 H new ATOM 0 HE3 LYS A 57 75.609 -1.638 5.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 76.344 0.225 4.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 74.783 0.877 4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 75.668 1.100 5.753 1.00 0.00 H new ATOM 876 N ASN A 58 71.867 0.378 -0.473 1.00 0.00 N ATOM 877 CA ASN A 58 71.170 0.333 -1.801 1.00 0.00 C ATOM 878 C ASN A 58 71.947 1.231 -2.786 1.00 0.00 C ATOM 879 O ASN A 58 71.374 1.975 -3.570 1.00 0.00 O ATOM 880 CB ASN A 58 69.713 0.847 -1.602 1.00 0.00 C ATOM 881 CG ASN A 58 69.245 0.602 -0.156 1.00 0.00 C ATOM 882 OD1 ASN A 58 68.961 1.521 0.568 1.00 0.00 O ATOM 883 ND2 ASN A 58 69.208 -0.598 0.312 1.00 0.00 N ATOM 0 H ASN A 58 72.082 1.321 -0.149 1.00 0.00 H new ATOM 0 HA ASN A 58 71.135 -0.679 -2.203 1.00 0.00 H new ATOM 0 HB2 ASN A 58 69.663 1.912 -1.831 1.00 0.00 H new ATOM 0 HB3 ASN A 58 69.044 0.340 -2.297 1.00 0.00 H new ATOM 0 HD21 ASN A 58 68.941 -0.759 1.283 1.00 0.00 H new ATOM 0 HD22 ASN A 58 69.446 -1.387 -0.289 1.00 0.00 H new ATOM 1057 N GLY A 68 63.650 8.348 -9.543 1.00 0.00 N ATOM 1058 CA GLY A 68 62.638 7.407 -8.932 1.00 0.00 C ATOM 1059 C GLY A 68 62.140 7.963 -7.596 1.00 0.00 C ATOM 1060 O GLY A 68 62.436 7.412 -6.547 1.00 0.00 O ATOM 0 HA2 GLY A 68 61.798 7.272 -9.614 1.00 0.00 H new ATOM 0 HA3 GLY A 68 63.088 6.426 -8.781 1.00 0.00 H new ATOM 1064 N ARG A 69 61.373 9.038 -7.625 1.00 0.00 N ATOM 1065 CA ARG A 69 60.838 9.639 -6.353 1.00 0.00 C ATOM 1066 C ARG A 69 59.447 9.039 -6.014 1.00 0.00 C ATOM 1067 O ARG A 69 58.502 9.751 -5.704 1.00 0.00 O ATOM 1068 CB ARG A 69 60.757 11.176 -6.506 1.00 0.00 C ATOM 1069 CG ARG A 69 62.165 11.796 -6.679 1.00 0.00 C ATOM 1070 CD ARG A 69 63.156 11.259 -5.624 1.00 0.00 C ATOM 1071 NE ARG A 69 62.608 11.446 -4.238 1.00 0.00 N ATOM 1072 CZ ARG A 69 63.084 10.749 -3.253 1.00 0.00 C ATOM 1073 NH1 ARG A 69 62.602 9.569 -3.006 1.00 0.00 N ATOM 1074 NH2 ARG A 69 64.035 11.235 -2.516 1.00 0.00 N ATOM 0 H ARG A 69 61.095 9.524 -8.478 1.00 0.00 H new ATOM 0 HA ARG A 69 61.511 9.403 -5.529 1.00 0.00 H new ATOM 0 HB2 ARG A 69 60.138 11.426 -7.368 1.00 0.00 H new ATOM 0 HB3 ARG A 69 60.272 11.606 -5.630 1.00 0.00 H new ATOM 0 HG2 ARG A 69 62.541 11.574 -7.678 1.00 0.00 H new ATOM 0 HG3 ARG A 69 62.098 12.881 -6.597 1.00 0.00 H new ATOM 0 HD2 ARG A 69 63.350 10.202 -5.804 1.00 0.00 H new ATOM 0 HD3 ARG A 69 64.110 11.778 -5.716 1.00 0.00 H new ATOM 0 HE ARG A 69 61.862 12.121 -4.071 1.00 0.00 H new ATOM 0 HH11 ARG A 69 61.852 9.193 -3.586 1.00 0.00 H new ATOM 0 HH12 ARG A 69 62.974 9.018 -2.232 1.00 0.00 H new ATOM 0 HH21 ARG A 69 64.407 12.164 -2.711 1.00 0.00 H new ATOM 0 HH22 ARG A 69 64.410 10.688 -1.741 1.00 0.00 H new ATOM 1088 N GLN A 70 59.333 7.722 -6.043 1.00 0.00 N ATOM 1089 CA GLN A 70 58.032 7.043 -5.709 1.00 0.00 C ATOM 1090 C GLN A 70 57.896 6.877 -4.167 1.00 0.00 C ATOM 1091 O GLN A 70 58.704 7.413 -3.420 1.00 0.00 O ATOM 1092 CB GLN A 70 57.975 5.662 -6.394 1.00 0.00 C ATOM 1093 CG GLN A 70 59.051 4.734 -5.810 1.00 0.00 C ATOM 1094 CD GLN A 70 59.849 4.112 -6.951 1.00 0.00 C ATOM 1095 OE1 GLN A 70 59.473 3.097 -7.485 1.00 0.00 O ATOM 1096 NE2 GLN A 70 60.942 4.683 -7.349 1.00 0.00 N ATOM 0 H GLN A 70 60.093 7.087 -6.286 1.00 0.00 H new ATOM 0 HA GLN A 70 57.207 7.657 -6.071 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.989 5.220 -6.255 1.00 0.00 H new ATOM 0 HB3 GLN A 70 58.125 5.774 -7.468 1.00 0.00 H new ATOM 0 HG2 GLN A 70 59.713 5.295 -5.151 1.00 0.00 H new ATOM 0 HG3 GLN A 70 58.587 3.954 -5.207 1.00 0.00 H new ATOM 0 HE21 GLN A 70 61.262 5.541 -6.900 1.00 0.00 H new ATOM 0 HE22 GLN A 70 61.482 4.275 -8.112 1.00 0.00 H new ATOM 1105 N PRO A 71 56.894 6.104 -3.742 1.00 0.00 N ATOM 1106 CA PRO A 71 56.754 5.850 -2.276 1.00 0.00 C ATOM 1107 C PRO A 71 56.646 4.352 -1.954 1.00 0.00 C ATOM 1108 O PRO A 71 57.060 3.925 -0.888 1.00 0.00 O ATOM 1109 CB PRO A 71 55.471 6.510 -1.857 1.00 0.00 C ATOM 1110 CG PRO A 71 54.684 6.876 -3.126 1.00 0.00 C ATOM 1111 CD PRO A 71 55.615 6.642 -4.319 1.00 0.00 C ATOM 0 HA PRO A 71 57.631 6.236 -1.756 1.00 0.00 H new ATOM 0 HB2 PRO A 71 54.886 5.840 -1.227 1.00 0.00 H new ATOM 0 HB3 PRO A 71 55.678 7.403 -1.267 1.00 0.00 H new ATOM 0 HG2 PRO A 71 53.787 6.263 -3.212 1.00 0.00 H new ATOM 0 HG3 PRO A 71 54.358 7.916 -3.090 1.00 0.00 H new ATOM 0 HD2 PRO A 71 55.177 5.936 -5.024 1.00 0.00 H new ATOM 0 HD3 PRO A 71 55.792 7.569 -4.865 1.00 0.00 H new ATOM 1119 N GLN A 72 56.079 3.565 -2.849 1.00 0.00 N ATOM 1120 CA GLN A 72 55.926 2.090 -2.591 1.00 0.00 C ATOM 1121 C GLN A 72 57.161 1.363 -3.083 1.00 0.00 C ATOM 1122 O GLN A 72 57.643 0.496 -2.405 1.00 0.00 O ATOM 1123 CB GLN A 72 54.653 1.525 -3.261 1.00 0.00 C ATOM 1124 CG GLN A 72 53.500 2.548 -3.195 1.00 0.00 C ATOM 1125 CD GLN A 72 53.091 2.818 -1.740 1.00 0.00 C ATOM 1126 OE1 GLN A 72 53.445 3.833 -1.181 1.00 0.00 O ATOM 1127 NE2 GLN A 72 52.358 1.958 -1.104 1.00 0.00 N ATOM 0 H GLN A 72 55.716 3.882 -3.748 1.00 0.00 H new ATOM 0 HA GLN A 72 55.819 1.935 -1.517 1.00 0.00 H new ATOM 0 HB2 GLN A 72 54.864 1.275 -4.301 1.00 0.00 H new ATOM 0 HB3 GLN A 72 54.355 0.601 -2.765 1.00 0.00 H new ATOM 0 HG2 GLN A 72 53.807 3.480 -3.670 1.00 0.00 H new ATOM 0 HG3 GLN A 72 52.643 2.173 -3.754 1.00 0.00 H new ATOM 0 HE21 GLN A 72 52.057 1.102 -1.569 1.00 0.00 H new ATOM 0 HE22 GLN A 72 52.083 2.138 -0.139 1.00 0.00 H new ATOM 1136 N TYR A 73 57.703 1.763 -4.219 1.00 0.00 N ATOM 1137 CA TYR A 73 58.974 1.177 -4.749 1.00 0.00 C ATOM 1138 C TYR A 73 58.901 -0.334 -5.055 1.00 0.00 C ATOM 1139 O TYR A 73 58.848 -0.723 -6.205 1.00 0.00 O ATOM 1140 CB TYR A 73 60.097 1.402 -3.713 1.00 0.00 C ATOM 1141 CG TYR A 73 60.352 2.853 -3.468 1.00 0.00 C ATOM 1142 CD1 TYR A 73 59.625 3.572 -2.515 1.00 0.00 C ATOM 1143 CD2 TYR A 73 61.374 3.456 -4.163 1.00 0.00 C ATOM 1144 CE1 TYR A 73 59.950 4.900 -2.278 1.00 0.00 C ATOM 1145 CE2 TYR A 73 61.697 4.781 -3.942 1.00 0.00 C ATOM 1146 CZ TYR A 73 60.991 5.514 -2.990 1.00 0.00 C ATOM 1147 OH TYR A 73 61.308 6.836 -2.756 1.00 0.00 O ATOM 0 H TYR A 73 57.301 2.490 -4.811 1.00 0.00 H new ATOM 0 HA TYR A 73 59.168 1.683 -5.695 1.00 0.00 H new ATOM 0 HB2 TYR A 73 59.826 0.918 -2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 73 61.013 0.927 -4.063 1.00 0.00 H new ATOM 0 HD1 TYR A 73 58.821 3.100 -1.970 1.00 0.00 H new ATOM 0 HD2 TYR A 73 61.932 2.886 -4.891 1.00 0.00 H new ATOM 0 HE1 TYR A 73 59.398 5.464 -1.541 1.00 0.00 H new ATOM 0 HE2 TYR A 73 62.493 5.247 -4.504 1.00 0.00 H new ATOM 0 HH TYR A 73 60.523 7.396 -2.931 1.00 0.00 H new ATOM 1157 N LEU A 74 59.010 -1.168 -4.021 1.00 0.00 N ATOM 1158 CA LEU A 74 59.089 -2.661 -4.173 1.00 0.00 C ATOM 1159 C LEU A 74 60.471 -3.007 -4.798 1.00 0.00 C ATOM 1160 O LEU A 74 60.634 -4.037 -5.439 1.00 0.00 O ATOM 1161 CB LEU A 74 57.933 -3.222 -5.042 1.00 0.00 C ATOM 1162 CG LEU A 74 56.579 -3.001 -4.349 1.00 0.00 C ATOM 1163 CD1 LEU A 74 55.573 -2.445 -5.356 1.00 0.00 C ATOM 1164 CD2 LEU A 74 56.057 -4.333 -3.806 1.00 0.00 C ATOM 0 H LEU A 74 59.048 -0.853 -3.052 1.00 0.00 H new ATOM 0 HA LEU A 74 58.986 -3.127 -3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 74 57.933 -2.733 -6.016 1.00 0.00 H new ATOM 0 HB3 LEU A 74 58.088 -4.286 -5.219 1.00 0.00 H new ATOM 0 HG LEU A 74 56.708 -2.295 -3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 74 54.613 -2.289 -4.863 1.00 0.00 H new ATOM 0 HD12 LEU A 74 55.938 -1.496 -5.749 1.00 0.00 H new ATOM 0 HD13 LEU A 74 55.449 -3.153 -6.175 1.00 0.00 H new ATOM 0 HD21 LEU A 74 55.097 -4.175 -3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 74 55.932 -5.037 -4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 74 56.770 -4.737 -3.087 1.00 0.00 H new ATOM 1176 N LEU A 75 61.466 -2.128 -4.617 1.00 0.00 N ATOM 1177 CA LEU A 75 62.843 -2.358 -5.203 1.00 0.00 C ATOM 1178 C LEU A 75 63.874 -1.329 -4.650 1.00 0.00 C ATOM 1179 O LEU A 75 65.059 -1.492 -4.935 1.00 0.00 O ATOM 1180 CB LEU A 75 62.787 -2.254 -6.755 1.00 0.00 C ATOM 1181 CG LEU A 75 61.819 -1.145 -7.225 1.00 0.00 C ATOM 1182 CD1 LEU A 75 62.494 0.229 -7.170 1.00 0.00 C ATOM 1183 CD2 LEU A 75 61.368 -1.434 -8.660 1.00 0.00 C ATOM 1184 OXT LEU A 75 63.476 -0.395 -3.961 1.00 0.00 O ATOM 0 H LEU A 75 61.373 -1.262 -4.086 1.00 0.00 H new ATOM 0 HA LEU A 75 63.166 -3.358 -4.913 1.00 0.00 H new ATOM 0 HB2 LEU A 75 63.786 -2.051 -7.141 1.00 0.00 H new ATOM 0 HB3 LEU A 75 62.472 -3.211 -7.172 1.00 0.00 H new ATOM 0 HG LEU A 75 60.956 -1.135 -6.559 1.00 0.00 H new ATOM 0 HD11 LEU A 75 61.792 0.993 -7.506 1.00 0.00 H new ATOM 0 HD12 LEU A 75 62.801 0.443 -6.146 1.00 0.00 H new ATOM 0 HD13 LEU A 75 63.370 0.230 -7.819 1.00 0.00 H new ATOM 0 HD21 LEU A 75 60.685 -0.652 -8.991 1.00 0.00 H new ATOM 0 HD22 LEU A 75 62.238 -1.459 -9.317 1.00 0.00 H new ATOM 0 HD23 LEU A 75 60.860 -2.398 -8.695 1.00 0.00 H new