USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 483 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 ASN : amide:sc= -0.137 X(o=-0.23,f=-0.17) USER MOD Set 1.2: A 52 GLN : amide:sc= -0.0933 X(o=-0.23,f=-0.17) USER MOD Set 2.1: A 1 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 4 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -172:sc= -1.07 (180deg=-1.4) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.319) USER MOD Single : A 21 ASN : amide:sc= 0.522 K(o=0.52,f=-12!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -132:sc= 2.18 USER MOD Single : A 32 SER OG : rot 180:sc= -0.0217 USER MOD Single : A 40 HIS : no HD1:sc= -0.002 X(o=-0.002,f=-0.22) USER MOD Single : A 53 HIS : no HE2:sc= -0.91! C(o=-0.91!,f=-5.4!) USER MOD Single : A 55 ASN : amide:sc= -0.0781 K(o=-0.078,f=-2.3!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0.152 X(o=0.15,f=-0.33) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.581 -0.209 -13.976 1.00 63.35 N ATOM 2 CA SER A 1 2.272 1.104 -13.838 1.00 21.03 C ATOM 3 C SER A 1 3.787 0.925 -13.694 1.00 51.12 C ATOM 4 O SER A 1 4.294 0.762 -12.586 1.00 43.14 O ATOM 5 CB SER A 1 1.723 1.881 -12.629 1.00 63.34 C ATOM 6 OG SER A 1 0.355 2.222 -12.811 1.00 41.35 O ATOM 0 H1 SER A 1 0.557 -0.054 -14.072 1.00 63.35 H new ATOM 0 H2 SER A 1 1.937 -0.702 -14.820 1.00 63.35 H new ATOM 0 H3 SER A 1 1.766 -0.789 -13.133 1.00 63.35 H new ATOM 0 HA SER A 1 2.078 1.673 -14.747 1.00 21.03 H new ATOM 0 HB2 SER A 1 1.833 1.279 -11.727 1.00 63.34 H new ATOM 0 HB3 SER A 1 2.309 2.788 -12.480 1.00 63.34 H new ATOM 0 HG SER A 1 0.033 2.713 -12.027 1.00 41.35 H new ATOM 14 N ASP A 2 4.501 0.933 -14.819 1.00 21.53 N ATOM 15 CA ASP A 2 5.962 0.782 -14.813 1.00 12.23 C ATOM 16 C ASP A 2 6.648 2.155 -14.774 1.00 4.13 C ATOM 17 O ASP A 2 7.358 2.485 -13.824 1.00 65.03 O ATOM 18 CB ASP A 2 6.415 0.005 -16.056 1.00 35.14 C ATOM 19 CG ASP A 2 5.604 -1.258 -16.265 1.00 61.43 C ATOM 20 OD1 ASP A 2 5.977 -2.315 -15.716 1.00 70.34 O ATOM 21 OD2 ASP A 2 4.582 -1.200 -16.978 1.00 54.34 O ATOM 0 H ASP A 2 4.095 1.042 -15.748 1.00 21.53 H new ATOM 0 HA ASP A 2 6.248 0.226 -13.920 1.00 12.23 H new ATOM 0 HB2 ASP A 2 6.324 0.643 -16.935 1.00 35.14 H new ATOM 0 HB3 ASP A 2 7.469 -0.254 -15.957 1.00 35.14 H new ATOM 26 N VAL A 3 6.420 2.955 -15.815 1.00 10.23 N ATOM 27 CA VAL A 3 6.981 4.304 -15.903 1.00 13.14 C ATOM 28 C VAL A 3 5.915 5.336 -16.317 1.00 10.12 C ATOM 29 O VAL A 3 5.678 5.581 -17.503 1.00 62.30 O ATOM 30 CB VAL A 3 8.196 4.350 -16.876 1.00 30.54 C ATOM 31 CG1 VAL A 3 7.843 3.754 -18.242 1.00 51.24 C ATOM 32 CG2 VAL A 3 8.722 5.779 -17.024 1.00 73.10 C ATOM 0 H VAL A 3 5.846 2.690 -16.615 1.00 10.23 H new ATOM 0 HA VAL A 3 7.334 4.570 -14.906 1.00 13.14 H new ATOM 0 HB VAL A 3 8.988 3.738 -16.444 1.00 30.54 H new ATOM 0 HG11 VAL A 3 8.714 3.802 -18.896 1.00 51.24 H new ATOM 0 HG12 VAL A 3 7.540 2.714 -18.118 1.00 51.24 H new ATOM 0 HG13 VAL A 3 7.024 4.321 -18.686 1.00 51.24 H new ATOM 0 HG21 VAL A 3 9.570 5.785 -17.708 1.00 73.10 H new ATOM 0 HG22 VAL A 3 7.932 6.418 -17.419 1.00 73.10 H new ATOM 0 HG23 VAL A 3 9.039 6.153 -16.050 1.00 73.10 H new ATOM 42 N ASN A 4 5.255 5.922 -15.322 1.00 51.12 N ATOM 43 CA ASN A 4 4.246 6.961 -15.561 1.00 0.32 C ATOM 44 C ASN A 4 4.704 8.307 -14.989 1.00 25.22 C ATOM 45 O ASN A 4 5.124 8.391 -13.833 1.00 12.21 O ATOM 46 CB ASN A 4 2.897 6.561 -14.943 1.00 65.13 C ATOM 47 CG ASN A 4 2.302 5.320 -15.591 1.00 32.55 C ATOM 48 OD1 ASN A 4 2.555 5.027 -16.752 1.00 13.50 O ATOM 49 ND2 ASN A 4 1.490 4.594 -14.850 1.00 33.11 N ATOM 0 H ASN A 4 5.398 5.697 -14.338 1.00 51.12 H new ATOM 0 HA ASN A 4 4.121 7.064 -16.639 1.00 0.32 H new ATOM 0 HB2 ASN A 4 3.029 6.381 -13.876 1.00 65.13 H new ATOM 0 HB3 ASN A 4 2.196 7.390 -15.042 1.00 65.13 H new ATOM 0 HD21 ASN A 4 1.051 3.760 -15.241 1.00 33.11 H new ATOM 0 HD22 ASN A 4 1.300 4.866 -13.885 1.00 33.11 H new ATOM 56 N GLU A 5 4.625 9.355 -15.803 1.00 44.13 N ATOM 57 CA GLU A 5 5.036 10.698 -15.376 1.00 3.41 C ATOM 58 C GLU A 5 4.076 11.283 -14.323 1.00 11.44 C ATOM 59 O GLU A 5 3.037 10.697 -14.006 1.00 44.13 O ATOM 60 CB GLU A 5 5.113 11.640 -16.585 1.00 24.45 C ATOM 61 CG GLU A 5 6.063 11.169 -17.679 1.00 12.41 C ATOM 62 CD GLU A 5 6.147 12.148 -18.838 1.00 31.45 C ATOM 63 OE1 GLU A 5 5.144 12.309 -19.559 1.00 33.33 O ATOM 64 OE2 GLU A 5 7.216 12.765 -19.031 1.00 44.43 O ATOM 0 H GLU A 5 4.281 9.305 -16.762 1.00 44.13 H new ATOM 0 HA GLU A 5 6.022 10.607 -14.920 1.00 3.41 H new ATOM 0 HB2 GLU A 5 4.115 11.753 -17.009 1.00 24.45 H new ATOM 0 HB3 GLU A 5 5.428 12.626 -16.244 1.00 24.45 H new ATOM 0 HG2 GLU A 5 7.057 11.026 -17.256 1.00 12.41 H new ATOM 0 HG3 GLU A 5 5.732 10.199 -18.050 1.00 12.41 H new ATOM 71 N CYS A 6 4.414 12.464 -13.810 1.00 64.03 N ATOM 72 CA CYS A 6 3.602 13.135 -12.778 1.00 30.10 C ATOM 73 C CYS A 6 2.239 13.611 -13.317 1.00 2.43 C ATOM 74 O CYS A 6 1.522 14.342 -12.638 1.00 3.01 O ATOM 75 CB CYS A 6 4.369 14.326 -12.190 1.00 73.22 C ATOM 76 SG CYS A 6 5.901 13.881 -11.297 1.00 33.31 S ATOM 0 H CYS A 6 5.246 12.984 -14.089 1.00 64.03 H new ATOM 0 HA CYS A 6 3.408 12.398 -11.999 1.00 30.10 H new ATOM 0 HB2 CYS A 6 4.622 15.013 -12.998 1.00 73.22 H new ATOM 0 HB3 CYS A 6 3.710 14.864 -11.508 1.00 73.22 H new ATOM 81 N LEU A 7 1.889 13.196 -14.536 1.00 22.20 N ATOM 82 CA LEU A 7 0.575 13.502 -15.116 1.00 61.02 C ATOM 83 C LEU A 7 -0.554 12.715 -14.422 1.00 21.32 C ATOM 84 O LEU A 7 -1.736 13.024 -14.586 1.00 75.35 O ATOM 85 CB LEU A 7 0.592 13.230 -16.636 1.00 65.24 C ATOM 86 CG LEU A 7 1.195 11.877 -17.090 1.00 13.45 C ATOM 87 CD1 LEU A 7 0.272 10.703 -16.765 1.00 32.34 C ATOM 88 CD2 LEU A 7 1.517 11.908 -18.583 1.00 73.12 C ATOM 0 H LEU A 7 2.497 12.646 -15.143 1.00 22.20 H new ATOM 0 HA LEU A 7 0.370 14.560 -14.952 1.00 61.02 H new ATOM 0 HB2 LEU A 7 -0.432 13.288 -17.004 1.00 65.24 H new ATOM 0 HB3 LEU A 7 1.150 14.032 -17.120 1.00 65.24 H new ATOM 0 HG LEU A 7 2.120 11.729 -16.532 1.00 13.45 H new ATOM 0 HD11 LEU A 7 0.733 9.774 -17.100 1.00 32.34 H new ATOM 0 HD12 LEU A 7 0.106 10.658 -15.689 1.00 32.34 H new ATOM 0 HD13 LEU A 7 -0.682 10.839 -17.274 1.00 32.34 H new ATOM 0 HD21 LEU A 7 1.940 10.949 -18.884 1.00 73.12 H new ATOM 0 HD22 LEU A 7 0.604 12.096 -19.148 1.00 73.12 H new ATOM 0 HD23 LEU A 7 2.237 12.701 -18.783 1.00 73.12 H new ATOM 100 N THR A 8 -0.180 11.699 -13.644 1.00 44.02 N ATOM 101 CA THR A 8 -1.150 10.887 -12.895 1.00 54.31 C ATOM 102 C THR A 8 -1.720 11.648 -11.683 1.00 34.53 C ATOM 103 O THR A 8 -1.292 12.763 -11.371 1.00 21.54 O ATOM 104 CB THR A 8 -0.518 9.557 -12.408 1.00 22.24 C ATOM 105 OG1 THR A 8 -1.499 8.758 -11.732 1.00 15.22 O ATOM 106 CG2 THR A 8 0.668 9.812 -11.477 1.00 73.15 C ATOM 0 H THR A 8 0.791 11.415 -13.513 1.00 44.02 H new ATOM 0 HA THR A 8 -1.964 10.667 -13.585 1.00 54.31 H new ATOM 0 HB THR A 8 -0.156 9.022 -13.286 1.00 22.24 H new ATOM 0 HG1 THR A 8 -1.088 7.921 -11.431 1.00 15.22 H new ATOM 0 HG21 THR A 8 1.088 8.860 -11.154 1.00 73.15 H new ATOM 0 HG22 THR A 8 1.430 10.384 -12.007 1.00 73.15 H new ATOM 0 HG23 THR A 8 0.332 10.375 -10.606 1.00 73.15 H new ATOM 114 N ILE A 9 -2.684 11.038 -11.004 1.00 22.45 N ATOM 115 CA ILE A 9 -3.345 11.667 -9.856 1.00 33.43 C ATOM 116 C ILE A 9 -2.627 11.323 -8.537 1.00 4.24 C ATOM 117 O ILE A 9 -2.331 10.154 -8.271 1.00 2.10 O ATOM 118 CB ILE A 9 -4.833 11.227 -9.764 1.00 13.25 C ATOM 119 CG1 ILE A 9 -5.581 11.589 -11.061 1.00 13.14 C ATOM 120 CG2 ILE A 9 -5.524 11.860 -8.555 1.00 24.32 C ATOM 121 CD1 ILE A 9 -5.589 13.073 -11.383 1.00 13.53 C ATOM 0 H ILE A 9 -3.030 10.104 -11.226 1.00 22.45 H new ATOM 0 HA ILE A 9 -3.298 12.745 -10.009 1.00 33.43 H new ATOM 0 HB ILE A 9 -4.856 10.145 -9.635 1.00 13.25 H new ATOM 0 HG12 ILE A 9 -5.125 11.051 -11.892 1.00 13.14 H new ATOM 0 HG13 ILE A 9 -6.611 11.240 -10.982 1.00 13.14 H new ATOM 0 HG21 ILE A 9 -6.563 11.533 -8.518 1.00 24.32 H new ATOM 0 HG22 ILE A 9 -5.014 11.552 -7.642 1.00 24.32 H new ATOM 0 HG23 ILE A 9 -5.488 12.946 -8.643 1.00 24.32 H new ATOM 0 HD11 ILE A 9 -6.136 13.241 -12.311 1.00 13.53 H new ATOM 0 HD12 ILE A 9 -6.073 13.618 -10.573 1.00 13.53 H new ATOM 0 HD13 ILE A 9 -4.564 13.426 -11.497 1.00 13.53 H new ATOM 133 N PRO A 10 -2.323 12.338 -7.698 1.00 74.43 N ATOM 134 CA PRO A 10 -1.695 12.120 -6.379 1.00 53.33 C ATOM 135 C PRO A 10 -2.623 11.384 -5.391 1.00 12.22 C ATOM 136 O PRO A 10 -3.115 11.964 -4.422 1.00 21.44 O ATOM 137 CB PRO A 10 -1.376 13.548 -5.883 1.00 13.25 C ATOM 138 CG PRO A 10 -1.506 14.427 -7.085 1.00 44.21 C ATOM 139 CD PRO A 10 -2.538 13.773 -7.962 1.00 75.42 C ATOM 0 HA PRO A 10 -0.815 11.482 -6.453 1.00 53.33 H new ATOM 0 HB2 PRO A 10 -2.066 13.854 -5.097 1.00 13.25 H new ATOM 0 HB3 PRO A 10 -0.371 13.603 -5.464 1.00 13.25 H new ATOM 0 HG2 PRO A 10 -1.815 15.433 -6.802 1.00 44.21 H new ATOM 0 HG3 PRO A 10 -0.553 14.521 -7.606 1.00 44.21 H new ATOM 0 HD2 PRO A 10 -3.549 14.086 -7.701 1.00 75.42 H new ATOM 0 HD3 PRO A 10 -2.390 14.018 -9.014 1.00 75.42 H new ATOM 147 N GLU A 11 -2.856 10.097 -5.654 1.00 12.22 N ATOM 148 CA GLU A 11 -3.729 9.266 -4.814 1.00 62.31 C ATOM 149 C GLU A 11 -2.986 8.692 -3.594 1.00 54.10 C ATOM 150 O GLU A 11 -3.528 7.873 -2.860 1.00 65.12 O ATOM 151 CB GLU A 11 -4.331 8.122 -5.648 1.00 53.21 C ATOM 152 CG GLU A 11 -5.273 8.594 -6.755 1.00 23.52 C ATOM 153 CD GLU A 11 -5.828 7.444 -7.584 1.00 14.41 C ATOM 154 OE1 GLU A 11 -6.750 6.748 -7.106 1.00 21.34 O ATOM 155 OE2 GLU A 11 -5.335 7.217 -8.710 1.00 31.30 O ATOM 0 H GLU A 11 -2.450 9.602 -6.448 1.00 12.22 H new ATOM 0 HA GLU A 11 -4.527 9.907 -4.440 1.00 62.31 H new ATOM 0 HB2 GLU A 11 -3.521 7.546 -6.095 1.00 53.21 H new ATOM 0 HB3 GLU A 11 -4.874 7.448 -4.985 1.00 53.21 H new ATOM 0 HG2 GLU A 11 -6.100 9.149 -6.311 1.00 23.52 H new ATOM 0 HG3 GLU A 11 -4.741 9.285 -7.409 1.00 23.52 H new ATOM 162 N ALA A 12 -1.738 9.105 -3.393 1.00 71.31 N ATOM 163 CA ALA A 12 -0.954 8.663 -2.234 1.00 4.01 C ATOM 164 C ALA A 12 -1.139 9.608 -1.035 1.00 54.01 C ATOM 165 O ALA A 12 -1.426 10.794 -1.208 1.00 14.11 O ATOM 166 CB ALA A 12 0.519 8.568 -2.613 1.00 4.31 C ATOM 0 H ALA A 12 -1.244 9.745 -4.015 1.00 71.31 H new ATOM 0 HA ALA A 12 -1.314 7.678 -1.935 1.00 4.01 H new ATOM 0 HB1 ALA A 12 1.097 8.239 -1.749 1.00 4.31 H new ATOM 0 HB2 ALA A 12 0.640 7.851 -3.425 1.00 4.31 H new ATOM 0 HB3 ALA A 12 0.875 9.546 -2.937 1.00 4.31 H new ATOM 172 N CYS A 13 -0.949 9.087 0.175 1.00 12.41 N ATOM 173 CA CYS A 13 -1.104 9.889 1.402 1.00 12.52 C ATOM 174 C CYS A 13 0.257 10.371 1.929 1.00 5.54 C ATOM 175 O CYS A 13 1.226 9.614 1.959 1.00 65.03 O ATOM 176 CB CYS A 13 -1.827 9.075 2.491 1.00 40.32 C ATOM 177 SG CYS A 13 -3.591 8.739 2.138 1.00 20.13 S ATOM 0 H CYS A 13 -0.688 8.115 0.340 1.00 12.41 H new ATOM 0 HA CYS A 13 -1.704 10.764 1.151 1.00 12.52 H new ATOM 0 HB2 CYS A 13 -1.308 8.125 2.622 1.00 40.32 H new ATOM 0 HB3 CYS A 13 -1.754 9.612 3.437 1.00 40.32 H new ATOM 182 N LYS A 14 0.323 11.632 2.348 1.00 44.24 N ATOM 183 CA LYS A 14 1.581 12.235 2.810 1.00 52.25 C ATOM 184 C LYS A 14 2.039 11.635 4.148 1.00 32.23 C ATOM 185 O LYS A 14 1.327 11.710 5.148 1.00 23.21 O ATOM 186 CB LYS A 14 1.425 13.755 2.947 1.00 35.04 C ATOM 187 CG LYS A 14 2.690 14.464 3.432 1.00 44.11 C ATOM 188 CD LYS A 14 2.476 15.966 3.590 1.00 24.13 C ATOM 189 CE LYS A 14 3.722 16.670 4.122 1.00 64.30 C ATOM 190 NZ LYS A 14 3.521 18.140 4.243 1.00 74.44 N ATOM 0 H LYS A 14 -0.479 12.261 2.379 1.00 44.24 H new ATOM 0 HA LYS A 14 2.344 12.015 2.063 1.00 52.25 H new ATOM 0 HB2 LYS A 14 1.135 14.170 1.982 1.00 35.04 H new ATOM 0 HB3 LYS A 14 0.612 13.966 3.642 1.00 35.04 H new ATOM 0 HG2 LYS A 14 3.001 14.039 4.387 1.00 44.11 H new ATOM 0 HG3 LYS A 14 3.500 14.285 2.725 1.00 44.11 H new ATOM 0 HD2 LYS A 14 2.200 16.396 2.627 1.00 24.13 H new ATOM 0 HD3 LYS A 14 1.642 16.144 4.269 1.00 24.13 H new ATOM 0 HE2 LYS A 14 3.983 16.258 5.097 1.00 64.30 H new ATOM 0 HE3 LYS A 14 4.562 16.472 3.457 1.00 64.30 H new ATOM 0 HZ1 LYS A 14 4.390 18.580 4.607 1.00 74.44 H new ATOM 0 HZ2 LYS A 14 3.297 18.538 3.309 1.00 74.44 H new ATOM 0 HZ3 LYS A 14 2.736 18.330 4.898 1.00 74.44 H new ATOM 204 N GLY A 15 3.230 11.043 4.160 1.00 31.11 N ATOM 205 CA GLY A 15 3.757 10.441 5.382 1.00 50.03 C ATOM 206 C GLY A 15 3.090 9.116 5.743 1.00 62.53 C ATOM 207 O GLY A 15 3.377 8.538 6.791 1.00 24.31 O ATOM 0 H GLY A 15 3.843 10.967 3.348 1.00 31.11 H new ATOM 0 HA2 GLY A 15 4.829 10.280 5.266 1.00 50.03 H new ATOM 0 HA3 GLY A 15 3.628 11.141 6.208 1.00 50.03 H new ATOM 211 N GLU A 16 2.188 8.648 4.884 1.00 74.24 N ATOM 212 CA GLU A 16 1.468 7.387 5.105 1.00 54.32 C ATOM 213 C GLU A 16 1.535 6.498 3.855 1.00 35.20 C ATOM 214 O GLU A 16 1.607 7.002 2.736 1.00 34.24 O ATOM 215 CB GLU A 16 0.002 7.677 5.459 1.00 73.15 C ATOM 216 CG GLU A 16 -0.166 8.652 6.623 1.00 32.23 C ATOM 217 CD GLU A 16 -1.619 8.966 6.932 1.00 33.11 C ATOM 218 OE1 GLU A 16 -2.323 9.488 6.041 1.00 4.25 O ATOM 219 OE2 GLU A 16 -2.059 8.721 8.074 1.00 51.13 O ATOM 0 H GLU A 16 1.933 9.125 4.019 1.00 74.24 H new ATOM 0 HA GLU A 16 1.942 6.859 5.932 1.00 54.32 H new ATOM 0 HB2 GLU A 16 -0.501 8.082 4.581 1.00 73.15 H new ATOM 0 HB3 GLU A 16 -0.495 6.739 5.707 1.00 73.15 H new ATOM 0 HG2 GLU A 16 0.306 8.232 7.512 1.00 32.23 H new ATOM 0 HG3 GLU A 16 0.358 9.579 6.391 1.00 32.23 H new ATOM 226 N MET A 17 1.470 5.183 4.041 1.00 74.04 N ATOM 227 CA MET A 17 1.604 4.238 2.924 1.00 70.42 C ATOM 228 C MET A 17 0.246 3.927 2.284 1.00 2.14 C ATOM 229 O MET A 17 -0.790 3.950 2.946 1.00 2.15 O ATOM 230 CB MET A 17 2.241 2.927 3.395 1.00 61.23 C ATOM 231 CG MET A 17 3.660 3.071 3.920 1.00 55.41 C ATOM 232 SD MET A 17 4.402 1.473 4.300 1.00 52.44 S ATOM 233 CE MET A 17 3.225 0.825 5.488 1.00 61.41 C ATOM 0 H MET A 17 1.326 4.743 4.950 1.00 74.04 H new ATOM 0 HA MET A 17 2.245 4.713 2.181 1.00 70.42 H new ATOM 0 HB2 MET A 17 1.619 2.496 4.179 1.00 61.23 H new ATOM 0 HB3 MET A 17 2.244 2.220 2.565 1.00 61.23 H new ATOM 0 HG2 MET A 17 4.270 3.588 3.179 1.00 55.41 H new ATOM 0 HG3 MET A 17 3.654 3.691 4.817 1.00 55.41 H new ATOM 0 HE1 MET A 17 3.616 -0.094 5.924 1.00 61.41 H new ATOM 0 HE2 MET A 17 3.062 1.560 6.277 1.00 61.41 H new ATOM 0 HE3 MET A 17 2.280 0.615 4.987 1.00 61.41 H new ATOM 243 N LYS A 18 0.269 3.617 0.993 1.00 55.01 N ATOM 244 CA LYS A 18 -0.951 3.349 0.224 1.00 31.10 C ATOM 245 C LYS A 18 -1.177 1.837 0.033 1.00 15.01 C ATOM 246 O LYS A 18 -0.426 1.167 -0.676 1.00 74.34 O ATOM 247 CB LYS A 18 -0.847 4.060 -1.135 1.00 14.44 C ATOM 248 CG LYS A 18 -2.051 3.860 -2.053 1.00 41.50 C ATOM 249 CD LYS A 18 -1.835 4.531 -3.406 1.00 74.30 C ATOM 250 CE LYS A 18 -2.997 4.281 -4.361 1.00 1.23 C ATOM 251 NZ LYS A 18 -2.739 4.841 -5.713 1.00 2.43 N ATOM 0 H LYS A 18 1.128 3.543 0.447 1.00 55.01 H new ATOM 0 HA LYS A 18 -1.809 3.732 0.776 1.00 31.10 H new ATOM 0 HB2 LYS A 18 -0.713 5.128 -0.962 1.00 14.44 H new ATOM 0 HB3 LYS A 18 0.047 3.705 -1.648 1.00 14.44 H new ATOM 0 HG2 LYS A 18 -2.228 2.794 -2.198 1.00 41.50 H new ATOM 0 HG3 LYS A 18 -2.943 4.270 -1.580 1.00 41.50 H new ATOM 0 HD2 LYS A 18 -1.709 5.604 -3.262 1.00 74.30 H new ATOM 0 HD3 LYS A 18 -0.913 4.158 -3.852 1.00 74.30 H new ATOM 0 HE2 LYS A 18 -3.176 3.209 -4.441 1.00 1.23 H new ATOM 0 HE3 LYS A 18 -3.904 4.726 -3.952 1.00 1.23 H new ATOM 0 HZ1 LYS A 18 -3.632 4.895 -6.243 1.00 2.43 H new ATOM 0 HZ2 LYS A 18 -2.332 5.794 -5.622 1.00 2.43 H new ATOM 0 HZ3 LYS A 18 -2.072 4.227 -6.222 1.00 2.43 H new ATOM 265 N CYS A 19 -2.213 1.303 0.678 1.00 72.43 N ATOM 266 CA CYS A 19 -2.575 -0.118 0.538 1.00 12.12 C ATOM 267 C CYS A 19 -3.834 -0.277 -0.321 1.00 64.33 C ATOM 268 O CYS A 19 -4.936 0.078 0.099 1.00 51.44 O ATOM 269 CB CYS A 19 -2.811 -0.761 1.912 1.00 23.55 C ATOM 270 SG CYS A 19 -1.356 -0.743 3.013 1.00 34.32 S ATOM 0 H CYS A 19 -2.821 1.829 1.305 1.00 72.43 H new ATOM 0 HA CYS A 19 -1.742 -0.623 0.048 1.00 12.12 H new ATOM 0 HB2 CYS A 19 -3.632 -0.242 2.406 1.00 23.55 H new ATOM 0 HB3 CYS A 19 -3.129 -1.794 1.767 1.00 23.55 H new ATOM 275 N ILE A 20 -3.662 -0.811 -1.526 1.00 4.35 N ATOM 276 CA ILE A 20 -4.773 -0.990 -2.474 1.00 31.33 C ATOM 277 C ILE A 20 -4.850 -2.439 -2.969 1.00 11.52 C ATOM 278 O ILE A 20 -3.899 -3.197 -2.825 1.00 43.31 O ATOM 279 CB ILE A 20 -4.639 -0.043 -3.695 1.00 70.05 C ATOM 280 CG1 ILE A 20 -3.305 -0.282 -4.424 1.00 5.44 C ATOM 281 CG2 ILE A 20 -4.765 1.415 -3.257 1.00 71.52 C ATOM 282 CD1 ILE A 20 -3.107 0.590 -5.646 1.00 32.31 C ATOM 0 H ILE A 20 -2.760 -1.132 -1.877 1.00 4.35 H new ATOM 0 HA ILE A 20 -5.688 -0.744 -1.935 1.00 31.33 H new ATOM 0 HB ILE A 20 -5.449 -0.262 -4.391 1.00 70.05 H new ATOM 0 HG12 ILE A 20 -2.485 -0.106 -3.728 1.00 5.44 H new ATOM 0 HG13 ILE A 20 -3.249 -1.328 -4.724 1.00 5.44 H new ATOM 0 HG21 ILE A 20 -4.669 2.066 -4.126 1.00 71.52 H new ATOM 0 HG22 ILE A 20 -5.738 1.572 -2.792 1.00 71.52 H new ATOM 0 HG23 ILE A 20 -3.978 1.649 -2.540 1.00 71.52 H new ATOM 0 HD11 ILE A 20 -2.144 0.362 -6.104 1.00 32.31 H new ATOM 0 HD12 ILE A 20 -3.905 0.397 -6.363 1.00 32.31 H new ATOM 0 HD13 ILE A 20 -3.129 1.639 -5.352 1.00 32.31 H new ATOM 294 N ASN A 21 -5.990 -2.831 -3.530 1.00 62.33 N ATOM 295 CA ASN A 21 -6.148 -4.194 -4.059 1.00 61.13 C ATOM 296 C ASN A 21 -6.711 -4.205 -5.488 1.00 43.13 C ATOM 297 O ASN A 21 -6.991 -3.160 -6.077 1.00 4.41 O ATOM 298 CB ASN A 21 -7.045 -5.029 -3.136 1.00 63.02 C ATOM 299 CG ASN A 21 -8.435 -4.446 -2.953 1.00 74.11 C ATOM 300 OD1 ASN A 21 -8.958 -3.754 -3.819 1.00 25.13 O ATOM 301 ND2 ASN A 21 -9.053 -4.742 -1.833 1.00 15.20 N ATOM 0 H ASN A 21 -6.813 -2.237 -3.632 1.00 62.33 H new ATOM 0 HA ASN A 21 -5.153 -4.637 -4.096 1.00 61.13 H new ATOM 0 HB2 ASN A 21 -7.133 -6.037 -3.542 1.00 63.02 H new ATOM 0 HB3 ASN A 21 -6.566 -5.119 -2.161 1.00 63.02 H new ATOM 0 HD21 ASN A 21 -9.997 -4.393 -1.664 1.00 15.20 H new ATOM 0 HD22 ASN A 21 -8.590 -5.321 -1.132 1.00 15.20 H new ATOM 308 N HIS A 22 -6.895 -5.409 -6.026 1.00 2.13 N ATOM 309 CA HIS A 22 -7.416 -5.589 -7.387 1.00 41.41 C ATOM 310 C HIS A 22 -8.918 -5.263 -7.476 1.00 53.21 C ATOM 311 O HIS A 22 -9.484 -5.190 -8.568 1.00 13.10 O ATOM 312 CB HIS A 22 -7.168 -7.027 -7.851 1.00 74.51 C ATOM 313 CG HIS A 22 -5.729 -7.438 -7.777 1.00 4.12 C ATOM 314 ND1 HIS A 22 -5.172 -8.046 -6.669 1.00 65.23 N ATOM 315 CD2 HIS A 22 -4.725 -7.316 -8.674 1.00 3.32 C ATOM 316 CE1 HIS A 22 -3.896 -8.274 -6.889 1.00 21.30 C ATOM 317 NE2 HIS A 22 -3.599 -7.844 -8.094 1.00 22.20 N ATOM 0 H HIS A 22 -6.691 -6.282 -5.540 1.00 2.13 H new ATOM 0 HA HIS A 22 -6.888 -4.893 -8.039 1.00 41.41 H new ATOM 0 HB2 HIS A 22 -7.763 -7.705 -7.240 1.00 74.51 H new ATOM 0 HB3 HIS A 22 -7.516 -7.134 -8.878 1.00 74.51 H new ATOM 0 HD2 HIS A 22 -4.796 -6.884 -9.661 1.00 3.32 H new ATOM 0 HE1 HIS A 22 -3.209 -8.736 -6.196 1.00 21.30 H new ATOM 0 HE2 HIS A 22 -2.678 -7.894 -8.529 1.00 22.20 H new ATOM 326 N TYR A 23 -9.555 -5.072 -6.323 1.00 33.44 N ATOM 327 CA TYR A 23 -10.993 -4.786 -6.261 1.00 50.15 C ATOM 328 C TYR A 23 -11.269 -3.273 -6.310 1.00 64.43 C ATOM 329 O TYR A 23 -12.386 -2.845 -6.605 1.00 44.43 O ATOM 330 CB TYR A 23 -11.596 -5.384 -4.979 1.00 53.11 C ATOM 331 CG TYR A 23 -11.562 -6.901 -4.938 1.00 21.32 C ATOM 332 CD1 TYR A 23 -10.361 -7.590 -5.066 1.00 44.15 C ATOM 333 CD2 TYR A 23 -12.727 -7.645 -4.776 1.00 45.04 C ATOM 334 CE1 TYR A 23 -10.321 -8.966 -5.032 1.00 74.12 C ATOM 335 CE2 TYR A 23 -12.693 -9.026 -4.739 1.00 72.45 C ATOM 336 CZ TYR A 23 -11.488 -9.681 -4.871 1.00 64.42 C ATOM 337 OH TYR A 23 -11.446 -11.060 -4.835 1.00 71.10 O ATOM 0 H TYR A 23 -9.098 -5.110 -5.412 1.00 33.44 H new ATOM 0 HA TYR A 23 -11.461 -5.244 -7.132 1.00 50.15 H new ATOM 0 HB2 TYR A 23 -11.054 -4.994 -4.117 1.00 53.11 H new ATOM 0 HB3 TYR A 23 -12.629 -5.050 -4.884 1.00 53.11 H new ATOM 0 HD1 TYR A 23 -9.443 -7.036 -5.194 1.00 44.15 H new ATOM 0 HD2 TYR A 23 -13.674 -7.134 -4.678 1.00 45.04 H new ATOM 0 HE1 TYR A 23 -9.378 -9.483 -5.131 1.00 74.12 H new ATOM 0 HE2 TYR A 23 -13.605 -9.589 -4.607 1.00 72.45 H new ATOM 0 HH TYR A 23 -12.353 -11.412 -4.715 1.00 71.10 H new ATOM 347 N GLY A 24 -10.246 -2.468 -6.016 1.00 52.25 N ATOM 348 CA GLY A 24 -10.402 -1.012 -6.014 1.00 64.00 C ATOM 349 C GLY A 24 -10.378 -0.400 -4.615 1.00 34.43 C ATOM 350 O GLY A 24 -10.531 0.812 -4.459 1.00 40.00 O ATOM 0 H GLY A 24 -9.310 -2.795 -5.778 1.00 52.25 H new ATOM 0 HA2 GLY A 24 -9.605 -0.568 -6.610 1.00 64.00 H new ATOM 0 HA3 GLY A 24 -11.344 -0.754 -6.499 1.00 64.00 H new ATOM 354 N GLY A 25 -10.198 -1.241 -3.597 1.00 31.25 N ATOM 355 CA GLY A 25 -10.122 -0.762 -2.220 1.00 44.34 C ATOM 356 C GLY A 25 -8.913 0.134 -1.966 1.00 55.04 C ATOM 357 O GLY A 25 -7.811 -0.151 -2.438 1.00 5.24 O ATOM 0 H GLY A 25 -10.103 -2.251 -3.700 1.00 31.25 H new ATOM 0 HA2 GLY A 25 -11.032 -0.211 -1.982 1.00 44.34 H new ATOM 0 HA3 GLY A 25 -10.082 -1.617 -1.545 1.00 44.34 H new ATOM 361 N TYR A 26 -9.117 1.212 -1.212 1.00 21.51 N ATOM 362 CA TYR A 26 -8.056 2.195 -0.957 1.00 1.45 C ATOM 363 C TYR A 26 -7.858 2.453 0.550 1.00 63.13 C ATOM 364 O TYR A 26 -8.760 2.939 1.234 1.00 70.24 O ATOM 365 CB TYR A 26 -8.383 3.513 -1.683 1.00 10.43 C ATOM 366 CG TYR A 26 -7.428 4.650 -1.365 1.00 54.50 C ATOM 367 CD1 TYR A 26 -6.223 4.785 -2.042 1.00 62.03 C ATOM 368 CD2 TYR A 26 -7.734 5.584 -0.381 1.00 74.33 C ATOM 369 CE1 TYR A 26 -5.356 5.819 -1.751 1.00 74.33 C ATOM 370 CE2 TYR A 26 -6.872 6.620 -0.086 1.00 34.24 C ATOM 371 CZ TYR A 26 -5.683 6.732 -0.771 1.00 73.31 C ATOM 372 OH TYR A 26 -4.822 7.768 -0.483 1.00 51.03 O ATOM 0 H TYR A 26 -10.007 1.431 -0.765 1.00 21.51 H new ATOM 0 HA TYR A 26 -7.122 1.785 -1.342 1.00 1.45 H new ATOM 0 HB2 TYR A 26 -8.373 3.335 -2.758 1.00 10.43 H new ATOM 0 HB3 TYR A 26 -9.395 3.819 -1.419 1.00 10.43 H new ATOM 0 HD1 TYR A 26 -5.960 4.070 -2.808 1.00 62.03 H new ATOM 0 HD2 TYR A 26 -8.663 5.497 0.162 1.00 74.33 H new ATOM 0 HE1 TYR A 26 -4.424 5.913 -2.289 1.00 74.33 H new ATOM 0 HE2 TYR A 26 -7.128 7.339 0.678 1.00 34.24 H new ATOM 0 HH TYR A 26 -4.700 7.832 0.487 1.00 51.03 H new ATOM 382 N LEU A 27 -6.665 2.129 1.052 1.00 3.15 N ATOM 383 CA LEU A 27 -6.308 2.369 2.460 1.00 64.12 C ATOM 384 C LEU A 27 -4.987 3.152 2.576 1.00 5.14 C ATOM 385 O LEU A 27 -4.098 3.010 1.739 1.00 42.40 O ATOM 386 CB LEU A 27 -6.160 1.033 3.210 1.00 0.52 C ATOM 387 CG LEU A 27 -7.381 0.097 3.172 1.00 33.32 C ATOM 388 CD1 LEU A 27 -7.077 -1.210 3.902 1.00 51.32 C ATOM 389 CD2 LEU A 27 -8.606 0.776 3.779 1.00 12.14 C ATOM 0 H LEU A 27 -5.922 1.696 0.503 1.00 3.15 H new ATOM 0 HA LEU A 27 -7.110 2.958 2.904 1.00 64.12 H new ATOM 0 HB2 LEU A 27 -5.305 0.499 2.795 1.00 0.52 H new ATOM 0 HB3 LEU A 27 -5.925 1.249 4.252 1.00 0.52 H new ATOM 0 HG LEU A 27 -7.601 -0.132 2.129 1.00 33.32 H new ATOM 0 HD11 LEU A 27 -7.952 -1.859 3.865 1.00 51.32 H new ATOM 0 HD12 LEU A 27 -6.235 -1.708 3.421 1.00 51.32 H new ATOM 0 HD13 LEU A 27 -6.827 -0.997 4.941 1.00 51.32 H new ATOM 0 HD21 LEU A 27 -9.456 0.095 3.741 1.00 12.14 H new ATOM 0 HD22 LEU A 27 -8.399 1.040 4.816 1.00 12.14 H new ATOM 0 HD23 LEU A 27 -8.839 1.679 3.214 1.00 12.14 H new ATOM 401 N CYS A 28 -4.862 3.981 3.613 1.00 71.45 N ATOM 402 CA CYS A 28 -3.583 4.638 3.939 1.00 41.41 C ATOM 403 C CYS A 28 -3.139 4.280 5.365 1.00 72.50 C ATOM 404 O CYS A 28 -3.797 4.635 6.345 1.00 20.32 O ATOM 405 CB CYS A 28 -3.675 6.163 3.768 1.00 11.22 C ATOM 406 SG CYS A 28 -3.705 6.713 2.025 1.00 35.23 S ATOM 0 H CYS A 28 -5.627 4.217 4.245 1.00 71.45 H new ATOM 0 HA CYS A 28 -2.833 4.270 3.239 1.00 41.41 H new ATOM 0 HB2 CYS A 28 -4.575 6.521 4.267 1.00 11.22 H new ATOM 0 HB3 CYS A 28 -2.826 6.627 4.270 1.00 11.22 H new ATOM 411 N LEU A 29 -2.019 3.562 5.469 1.00 63.23 N ATOM 412 CA LEU A 29 -1.518 3.053 6.757 1.00 44.31 C ATOM 413 C LEU A 29 -0.287 3.844 7.247 1.00 54.30 C ATOM 414 O LEU A 29 0.357 4.543 6.468 1.00 60.00 O ATOM 415 CB LEU A 29 -1.168 1.558 6.618 1.00 64.10 C ATOM 416 CG LEU A 29 -2.347 0.634 6.261 1.00 74.31 C ATOM 417 CD1 LEU A 29 -1.901 -0.826 6.228 1.00 22.34 C ATOM 418 CD2 LEU A 29 -3.506 0.826 7.241 1.00 70.11 C ATOM 0 H LEU A 29 -1.433 3.316 4.671 1.00 63.23 H new ATOM 0 HA LEU A 29 -2.305 3.181 7.501 1.00 44.31 H new ATOM 0 HB2 LEU A 29 -0.400 1.452 5.852 1.00 64.10 H new ATOM 0 HB3 LEU A 29 -0.731 1.216 7.556 1.00 64.10 H new ATOM 0 HG LEU A 29 -2.698 0.904 5.265 1.00 74.31 H new ATOM 0 HD11 LEU A 29 -2.750 -1.460 5.974 1.00 22.34 H new ATOM 0 HD12 LEU A 29 -1.118 -0.951 5.480 1.00 22.34 H new ATOM 0 HD13 LEU A 29 -1.516 -1.111 7.207 1.00 22.34 H new ATOM 0 HD21 LEU A 29 -4.327 0.163 6.968 1.00 70.11 H new ATOM 0 HD22 LEU A 29 -3.171 0.592 8.251 1.00 70.11 H new ATOM 0 HD23 LEU A 29 -3.847 1.860 7.203 1.00 70.11 H new ATOM 430 N PRO A 30 0.059 3.739 8.550 1.00 21.11 N ATOM 431 CA PRO A 30 1.220 4.453 9.125 1.00 55.45 C ATOM 432 C PRO A 30 2.567 4.049 8.489 1.00 3.22 C ATOM 433 O PRO A 30 2.800 2.877 8.183 1.00 11.54 O ATOM 434 CB PRO A 30 1.178 4.057 10.614 1.00 1.13 C ATOM 435 CG PRO A 30 0.377 2.799 10.655 1.00 23.55 C ATOM 436 CD PRO A 30 -0.649 2.940 9.567 1.00 63.04 C ATOM 0 HA PRO A 30 1.155 5.527 8.948 1.00 55.45 H new ATOM 0 HB2 PRO A 30 2.182 3.899 11.009 1.00 1.13 H new ATOM 0 HB3 PRO A 30 0.717 4.839 11.218 1.00 1.13 H new ATOM 0 HG2 PRO A 30 1.008 1.926 10.488 1.00 23.55 H new ATOM 0 HG3 PRO A 30 -0.098 2.668 11.627 1.00 23.55 H new ATOM 0 HD2 PRO A 30 -0.959 1.971 9.176 1.00 63.04 H new ATOM 0 HD3 PRO A 30 -1.548 3.443 9.922 1.00 63.04 H new ATOM 444 N ARG A 31 3.459 5.030 8.323 1.00 35.15 N ATOM 445 CA ARG A 31 4.774 4.807 7.698 1.00 12.11 C ATOM 446 C ARG A 31 5.754 4.113 8.669 1.00 43.24 C ATOM 447 O ARG A 31 6.880 3.773 8.300 1.00 72.12 O ATOM 448 CB ARG A 31 5.352 6.150 7.223 1.00 65.52 C ATOM 449 CG ARG A 31 6.589 6.027 6.331 1.00 54.23 C ATOM 450 CD ARG A 31 7.133 7.398 5.937 1.00 70.44 C ATOM 451 NE ARG A 31 8.225 7.319 4.964 1.00 42.10 N ATOM 452 CZ ARG A 31 9.493 7.424 5.265 1.00 24.20 C ATOM 453 NH1 ARG A 31 9.875 7.505 6.502 1.00 2.41 N ATOM 454 NH2 ARG A 31 10.378 7.428 4.324 1.00 70.42 N ATOM 0 H ARG A 31 3.296 5.994 8.614 1.00 35.15 H new ATOM 0 HA ARG A 31 4.639 4.145 6.843 1.00 12.11 H new ATOM 0 HB2 ARG A 31 4.579 6.692 6.678 1.00 65.52 H new ATOM 0 HB3 ARG A 31 5.607 6.751 8.096 1.00 65.52 H new ATOM 0 HG2 ARG A 31 7.362 5.464 6.855 1.00 54.23 H new ATOM 0 HG3 ARG A 31 6.337 5.463 5.433 1.00 54.23 H new ATOM 0 HD2 ARG A 31 6.324 7.998 5.520 1.00 70.44 H new ATOM 0 HD3 ARG A 31 7.485 7.914 6.830 1.00 70.44 H new ATOM 0 HE ARG A 31 7.980 7.172 3.985 1.00 42.10 H new ATOM 0 HH11 ARG A 31 9.183 7.487 7.252 1.00 2.41 H new ATOM 0 HH12 ARG A 31 10.867 7.587 6.725 1.00 2.41 H new ATOM 0 HH21 ARG A 31 10.087 7.349 3.350 1.00 70.42 H new ATOM 0 HH22 ARG A 31 11.368 7.510 4.555 1.00 70.42 H new ATOM 468 N SER A 32 5.319 3.917 9.918 1.00 75.43 N ATOM 469 CA SER A 32 6.103 3.173 10.918 1.00 75.23 C ATOM 470 C SER A 32 6.473 1.773 10.407 1.00 63.41 C ATOM 471 O SER A 32 7.488 1.199 10.807 1.00 72.35 O ATOM 472 CB SER A 32 5.322 3.065 12.236 1.00 13.24 C ATOM 473 OG SER A 32 4.027 2.517 12.033 1.00 61.44 O ATOM 0 H SER A 32 4.425 4.264 10.265 1.00 75.43 H new ATOM 0 HA SER A 32 7.027 3.724 11.096 1.00 75.23 H new ATOM 0 HB2 SER A 32 5.876 2.441 12.938 1.00 13.24 H new ATOM 0 HB3 SER A 32 5.233 4.052 12.689 1.00 13.24 H new ATOM 0 HG SER A 32 3.558 2.460 12.891 1.00 61.44 H new ATOM 479 N ALA A 33 5.635 1.228 9.532 1.00 42.21 N ATOM 480 CA ALA A 33 5.958 0.000 8.805 1.00 62.11 C ATOM 481 C ALA A 33 6.547 0.352 7.433 1.00 21.13 C ATOM 482 O ALA A 33 5.962 1.131 6.687 1.00 53.31 O ATOM 483 CB ALA A 33 4.714 -0.870 8.650 1.00 24.31 C ATOM 0 H ALA A 33 4.720 1.619 9.306 1.00 42.21 H new ATOM 0 HA ALA A 33 6.698 -0.566 9.371 1.00 62.11 H new ATOM 0 HB1 ALA A 33 4.971 -1.779 8.107 1.00 24.31 H new ATOM 0 HB2 ALA A 33 4.328 -1.132 9.635 1.00 24.31 H new ATOM 0 HB3 ALA A 33 3.952 -0.321 8.097 1.00 24.31 H new ATOM 489 N ALA A 34 7.704 -0.211 7.103 1.00 13.31 N ATOM 490 CA ALA A 34 8.398 0.147 5.862 1.00 32.11 C ATOM 491 C ALA A 34 8.320 -0.966 4.804 1.00 23.21 C ATOM 492 O ALA A 34 8.228 -2.150 5.127 1.00 2.43 O ATOM 493 CB ALA A 34 9.850 0.496 6.167 1.00 74.15 C ATOM 0 H ALA A 34 8.182 -0.912 7.669 1.00 13.31 H new ATOM 0 HA ALA A 34 7.894 1.016 5.440 1.00 32.11 H new ATOM 0 HB1 ALA A 34 10.362 0.761 5.242 1.00 74.15 H new ATOM 0 HB2 ALA A 34 9.884 1.340 6.856 1.00 74.15 H new ATOM 0 HB3 ALA A 34 10.343 -0.363 6.621 1.00 74.15 H new ATOM 499 N VAL A 35 8.369 -0.570 3.534 1.00 1.03 N ATOM 500 CA VAL A 35 8.331 -1.519 2.411 1.00 30.30 C ATOM 501 C VAL A 35 9.743 -1.987 2.001 1.00 61.10 C ATOM 502 O VAL A 35 9.972 -2.378 0.855 1.00 55.44 O ATOM 503 CB VAL A 35 7.619 -0.896 1.181 1.00 2.10 C ATOM 504 CG1 VAL A 35 6.156 -0.590 1.500 1.00 52.20 C ATOM 505 CG2 VAL A 35 8.348 0.364 0.706 1.00 52.02 C ATOM 0 H VAL A 35 8.436 0.407 3.250 1.00 1.03 H new ATOM 0 HA VAL A 35 7.768 -2.387 2.755 1.00 30.30 H new ATOM 0 HB VAL A 35 7.645 -1.625 0.371 1.00 2.10 H new ATOM 0 HG11 VAL A 35 5.676 -0.154 0.624 1.00 52.20 H new ATOM 0 HG12 VAL A 35 5.643 -1.512 1.774 1.00 52.20 H new ATOM 0 HG13 VAL A 35 6.104 0.114 2.330 1.00 52.20 H new ATOM 0 HG21 VAL A 35 7.829 0.781 -0.157 1.00 52.02 H new ATOM 0 HG22 VAL A 35 8.365 1.100 1.510 1.00 52.02 H new ATOM 0 HG23 VAL A 35 9.370 0.109 0.426 1.00 52.02 H new ATOM 515 N ILE A 36 10.671 -1.979 2.961 1.00 73.30 N ATOM 516 CA ILE A 36 12.073 -2.360 2.707 1.00 41.12 C ATOM 517 C ILE A 36 12.233 -3.871 2.437 1.00 64.22 C ATOM 518 O ILE A 36 11.290 -4.648 2.584 1.00 10.25 O ATOM 519 CB ILE A 36 12.999 -1.958 3.890 1.00 0.21 C ATOM 520 CG1 ILE A 36 12.794 -2.876 5.119 1.00 14.44 C ATOM 521 CG2 ILE A 36 12.781 -0.497 4.272 1.00 45.03 C ATOM 522 CD1 ILE A 36 11.405 -2.828 5.730 1.00 21.34 C ATOM 0 H ILE A 36 10.481 -1.712 3.927 1.00 73.30 H new ATOM 0 HA ILE A 36 12.370 -1.814 1.812 1.00 41.12 H new ATOM 0 HB ILE A 36 14.028 -2.083 3.554 1.00 0.21 H new ATOM 0 HG12 ILE A 36 13.011 -3.903 4.827 1.00 14.44 H new ATOM 0 HG13 ILE A 36 13.521 -2.602 5.884 1.00 14.44 H new ATOM 0 HG21 ILE A 36 13.438 -0.236 5.101 1.00 45.03 H new ATOM 0 HG22 ILE A 36 13.006 0.140 3.417 1.00 45.03 H new ATOM 0 HG23 ILE A 36 11.743 -0.350 4.571 1.00 45.03 H new ATOM 0 HD11 ILE A 36 11.360 -3.504 6.584 1.00 21.34 H new ATOM 0 HD12 ILE A 36 11.187 -1.812 6.059 1.00 21.34 H new ATOM 0 HD13 ILE A 36 10.669 -3.134 4.986 1.00 21.34 H new ATOM 534 N ASN A 37 13.445 -4.276 2.060 1.00 21.14 N ATOM 535 CA ASN A 37 13.735 -5.678 1.746 1.00 33.14 C ATOM 536 C ASN A 37 13.645 -6.574 2.996 1.00 63.12 C ATOM 537 O ASN A 37 14.623 -6.745 3.723 1.00 21.53 O ATOM 538 CB ASN A 37 15.130 -5.795 1.111 1.00 14.23 C ATOM 539 CG ASN A 37 15.460 -7.212 0.676 1.00 34.23 C ATOM 540 OD1 ASN A 37 15.171 -7.612 -0.443 1.00 24.40 O ATOM 541 ND2 ASN A 37 16.068 -7.983 1.553 1.00 62.15 N ATOM 0 H ASN A 37 14.246 -3.652 1.964 1.00 21.14 H new ATOM 0 HA ASN A 37 12.982 -6.024 1.038 1.00 33.14 H new ATOM 0 HB2 ASN A 37 15.188 -5.132 0.248 1.00 14.23 H new ATOM 0 HB3 ASN A 37 15.880 -5.455 1.826 1.00 14.23 H new ATOM 0 HD21 ASN A 37 16.311 -8.943 1.307 1.00 62.15 H new ATOM 0 HD22 ASN A 37 16.296 -7.621 2.479 1.00 62.15 H new ATOM 548 N ASP A 38 12.455 -7.115 3.254 1.00 3.21 N ATOM 549 CA ASP A 38 12.264 -8.084 4.340 1.00 11.33 C ATOM 550 C ASP A 38 11.192 -9.124 3.974 1.00 65.24 C ATOM 551 O ASP A 38 10.007 -8.805 3.869 1.00 61.32 O ATOM 552 CB ASP A 38 11.892 -7.371 5.648 1.00 42.23 C ATOM 553 CG ASP A 38 11.735 -8.343 6.811 1.00 32.12 C ATOM 554 OD1 ASP A 38 12.667 -9.138 7.058 1.00 45.31 O ATOM 555 OD2 ASP A 38 10.682 -8.318 7.481 1.00 31.43 O ATOM 0 H ASP A 38 11.608 -6.901 2.728 1.00 3.21 H new ATOM 0 HA ASP A 38 13.209 -8.607 4.487 1.00 11.33 H new ATOM 0 HB2 ASP A 38 12.661 -6.638 5.891 1.00 42.23 H new ATOM 0 HB3 ASP A 38 10.961 -6.822 5.508 1.00 42.23 H new ATOM 560 N LEU A 39 11.623 -10.369 3.791 1.00 45.11 N ATOM 561 CA LEU A 39 10.718 -11.471 3.438 1.00 42.13 C ATOM 562 C LEU A 39 11.106 -12.764 4.174 1.00 10.52 C ATOM 563 O LEU A 39 12.194 -12.859 4.750 1.00 34.23 O ATOM 564 CB LEU A 39 10.667 -11.684 1.898 1.00 62.04 C ATOM 565 CG LEU A 39 11.967 -12.112 1.154 1.00 72.41 C ATOM 566 CD1 LEU A 39 13.153 -11.208 1.486 1.00 44.40 C ATOM 567 CD2 LEU A 39 12.312 -13.581 1.409 1.00 74.43 C ATOM 0 H LEU A 39 12.600 -10.646 3.881 1.00 45.11 H new ATOM 0 HA LEU A 39 9.714 -11.197 3.764 1.00 42.13 H new ATOM 0 HB2 LEU A 39 9.907 -12.439 1.695 1.00 62.04 H new ATOM 0 HB3 LEU A 39 10.321 -10.754 1.448 1.00 62.04 H new ATOM 0 HG LEU A 39 11.760 -11.997 0.090 1.00 72.41 H new ATOM 0 HD11 LEU A 39 14.034 -11.549 0.942 1.00 44.40 H new ATOM 0 HD12 LEU A 39 12.922 -10.183 1.196 1.00 44.40 H new ATOM 0 HD13 LEU A 39 13.351 -11.246 2.557 1.00 44.40 H new ATOM 0 HD21 LEU A 39 13.225 -13.839 0.872 1.00 74.43 H new ATOM 0 HD22 LEU A 39 12.462 -13.739 2.477 1.00 74.43 H new ATOM 0 HD23 LEU A 39 11.495 -14.213 1.060 1.00 74.43 H new ATOM 579 N HIS A 40 10.215 -13.754 4.152 1.00 42.13 N ATOM 580 CA HIS A 40 10.457 -15.029 4.837 1.00 45.32 C ATOM 581 C HIS A 40 9.557 -16.145 4.288 1.00 23.31 C ATOM 582 O HIS A 40 8.392 -15.914 3.974 1.00 74.40 O ATOM 583 CB HIS A 40 10.232 -14.866 6.349 1.00 32.24 C ATOM 584 CG HIS A 40 10.367 -16.142 7.130 1.00 71.53 C ATOM 585 ND1 HIS A 40 11.563 -16.811 7.281 1.00 73.20 N ATOM 586 CD2 HIS A 40 9.446 -16.872 7.807 1.00 52.31 C ATOM 587 CE1 HIS A 40 11.373 -17.890 8.012 1.00 51.40 C ATOM 588 NE2 HIS A 40 10.101 -17.952 8.345 1.00 54.21 N ATOM 0 H HIS A 40 9.319 -13.701 3.668 1.00 42.13 H new ATOM 0 HA HIS A 40 11.493 -15.315 4.653 1.00 45.32 H new ATOM 0 HB2 HIS A 40 10.946 -14.139 6.735 1.00 32.24 H new ATOM 0 HB3 HIS A 40 9.236 -14.454 6.515 1.00 32.24 H new ATOM 0 HD2 HIS A 40 8.394 -16.646 7.905 1.00 52.31 H new ATOM 0 HE1 HIS A 40 12.133 -18.604 8.291 1.00 51.40 H new ATOM 0 HE2 HIS A 40 9.672 -18.684 8.911 1.00 54.21 H new ATOM 597 N GLY A 41 10.112 -17.351 4.180 1.00 11.55 N ATOM 598 CA GLY A 41 9.343 -18.503 3.711 1.00 25.44 C ATOM 599 C GLY A 41 9.288 -19.637 4.729 1.00 34.11 C ATOM 600 O GLY A 41 9.802 -19.510 5.842 1.00 44.25 O ATOM 0 H GLY A 41 11.085 -17.556 4.409 1.00 11.55 H new ATOM 0 HA2 GLY A 41 8.328 -18.184 3.476 1.00 25.44 H new ATOM 0 HA3 GLY A 41 9.783 -18.874 2.785 1.00 25.44 H new ATOM 604 N GLU A 42 8.661 -20.747 4.348 1.00 61.54 N ATOM 605 CA GLU A 42 8.540 -21.921 5.226 1.00 11.04 C ATOM 606 C GLU A 42 9.912 -22.561 5.502 1.00 75.14 C ATOM 607 O GLU A 42 10.203 -22.985 6.622 1.00 14.43 O ATOM 608 CB GLU A 42 7.604 -22.976 4.605 1.00 72.52 C ATOM 609 CG GLU A 42 6.226 -22.449 4.201 1.00 3.13 C ATOM 610 CD GLU A 42 6.220 -21.754 2.845 1.00 62.51 C ATOM 611 OE1 GLU A 42 6.024 -22.443 1.822 1.00 64.44 O ATOM 612 OE2 GLU A 42 6.412 -20.523 2.795 1.00 2.50 O ATOM 0 H GLU A 42 8.225 -20.864 3.433 1.00 61.54 H new ATOM 0 HA GLU A 42 8.119 -21.573 6.169 1.00 11.04 H new ATOM 0 HB2 GLU A 42 8.089 -23.399 3.725 1.00 72.52 H new ATOM 0 HB3 GLU A 42 7.472 -23.790 5.318 1.00 72.52 H new ATOM 0 HG2 GLU A 42 5.519 -23.279 4.179 1.00 3.13 H new ATOM 0 HG3 GLU A 42 5.875 -21.751 4.961 1.00 3.13 H new ATOM 619 N GLY A 43 10.735 -22.638 4.462 1.00 64.54 N ATOM 620 CA GLY A 43 12.077 -23.205 4.577 1.00 42.11 C ATOM 621 C GLY A 43 12.927 -22.891 3.353 1.00 25.32 C ATOM 622 O GLY A 43 13.881 -22.112 3.440 1.00 42.34 O ATOM 0 H GLY A 43 10.496 -22.314 3.525 1.00 64.54 H new ATOM 0 HA2 GLY A 43 12.564 -22.811 5.469 1.00 42.11 H new ATOM 0 HA3 GLY A 43 12.006 -24.285 4.704 1.00 42.11 H new ATOM 626 N PRO A 44 12.607 -23.495 2.194 1.00 62.32 N ATOM 627 CA PRO A 44 13.221 -23.122 0.908 1.00 73.32 C ATOM 628 C PRO A 44 12.673 -21.780 0.382 1.00 34.44 C ATOM 629 O PRO A 44 11.575 -21.360 0.756 1.00 45.54 O ATOM 630 CB PRO A 44 12.817 -24.281 -0.016 1.00 13.11 C ATOM 631 CG PRO A 44 11.529 -24.774 0.549 1.00 64.55 C ATOM 632 CD PRO A 44 11.642 -24.604 2.042 1.00 30.21 C ATOM 0 HA PRO A 44 14.299 -22.979 0.980 1.00 73.32 H new ATOM 0 HB2 PRO A 44 12.696 -23.945 -1.046 1.00 13.11 H new ATOM 0 HB3 PRO A 44 13.574 -25.065 -0.024 1.00 13.11 H new ATOM 0 HG2 PRO A 44 10.686 -24.207 0.154 1.00 64.55 H new ATOM 0 HG3 PRO A 44 11.361 -25.818 0.286 1.00 64.55 H new ATOM 0 HD2 PRO A 44 10.679 -24.362 2.492 1.00 30.21 H new ATOM 0 HD3 PRO A 44 11.999 -25.515 2.523 1.00 30.21 H new ATOM 640 N PRO A 45 13.431 -21.084 -0.492 1.00 62.13 N ATOM 641 CA PRO A 45 13.028 -19.764 -1.013 1.00 71.22 C ATOM 642 C PRO A 45 11.744 -19.805 -1.871 1.00 54.12 C ATOM 643 O PRO A 45 11.697 -20.474 -2.909 1.00 73.44 O ATOM 644 CB PRO A 45 14.236 -19.333 -1.864 1.00 13.25 C ATOM 645 CG PRO A 45 14.926 -20.608 -2.221 1.00 22.51 C ATOM 646 CD PRO A 45 14.735 -21.515 -1.036 1.00 54.32 C ATOM 0 HA PRO A 45 12.785 -19.076 -0.203 1.00 71.22 H new ATOM 0 HB2 PRO A 45 13.919 -18.792 -2.755 1.00 13.25 H new ATOM 0 HB3 PRO A 45 14.896 -18.669 -1.306 1.00 13.25 H new ATOM 0 HG2 PRO A 45 14.499 -21.046 -3.123 1.00 22.51 H new ATOM 0 HG3 PRO A 45 15.984 -20.439 -2.419 1.00 22.51 H new ATOM 0 HD2 PRO A 45 14.722 -22.565 -1.329 1.00 54.32 H new ATOM 0 HD3 PRO A 45 15.535 -21.398 -0.305 1.00 54.32 H new ATOM 654 N PRO A 46 10.673 -19.107 -1.436 1.00 61.41 N ATOM 655 CA PRO A 46 9.430 -18.977 -2.219 1.00 10.34 C ATOM 656 C PRO A 46 9.596 -18.042 -3.435 1.00 2.02 C ATOM 657 O PRO A 46 10.574 -17.294 -3.520 1.00 75.22 O ATOM 658 CB PRO A 46 8.424 -18.379 -1.206 1.00 74.43 C ATOM 659 CG PRO A 46 9.090 -18.479 0.129 1.00 65.10 C ATOM 660 CD PRO A 46 10.565 -18.413 -0.145 1.00 32.02 C ATOM 0 HA PRO A 46 9.113 -19.932 -2.638 1.00 10.34 H new ATOM 0 HB2 PRO A 46 8.190 -17.343 -1.451 1.00 74.43 H new ATOM 0 HB3 PRO A 46 7.483 -18.929 -1.217 1.00 74.43 H new ATOM 0 HG2 PRO A 46 8.777 -17.666 0.784 1.00 65.10 H new ATOM 0 HG3 PRO A 46 8.826 -19.411 0.629 1.00 65.10 H new ATOM 0 HD2 PRO A 46 10.922 -17.385 -0.204 1.00 32.02 H new ATOM 0 HD3 PRO A 46 11.146 -18.908 0.633 1.00 32.02 H new ATOM 668 N PRO A 47 8.652 -18.081 -4.402 1.00 61.22 N ATOM 669 CA PRO A 47 8.683 -17.189 -5.580 1.00 2.44 C ATOM 670 C PRO A 47 8.760 -15.695 -5.202 1.00 71.33 C ATOM 671 O PRO A 47 7.782 -15.110 -4.730 1.00 15.51 O ATOM 672 CB PRO A 47 7.358 -17.499 -6.295 1.00 20.04 C ATOM 673 CG PRO A 47 7.007 -18.881 -5.860 1.00 72.42 C ATOM 674 CD PRO A 47 7.496 -19.000 -4.440 1.00 0.14 C ATOM 0 HA PRO A 47 9.568 -17.362 -6.193 1.00 2.44 H new ATOM 0 HB2 PRO A 47 6.581 -16.787 -6.016 1.00 20.04 H new ATOM 0 HB3 PRO A 47 7.469 -17.441 -7.378 1.00 20.04 H new ATOM 0 HG2 PRO A 47 5.932 -19.048 -5.919 1.00 72.42 H new ATOM 0 HG3 PRO A 47 7.481 -19.625 -6.501 1.00 72.42 H new ATOM 0 HD2 PRO A 47 6.727 -18.710 -3.724 1.00 0.14 H new ATOM 0 HD3 PRO A 47 7.787 -20.022 -4.199 1.00 0.14 H new ATOM 682 N VAL A 48 9.931 -15.089 -5.401 1.00 75.35 N ATOM 683 CA VAL A 48 10.150 -13.676 -5.061 1.00 1.20 C ATOM 684 C VAL A 48 10.738 -12.886 -6.247 1.00 3.14 C ATOM 685 O VAL A 48 11.726 -13.304 -6.857 1.00 23.21 O ATOM 686 CB VAL A 48 11.091 -13.528 -3.832 1.00 71.32 C ATOM 687 CG1 VAL A 48 10.413 -14.040 -2.564 1.00 20.01 C ATOM 688 CG2 VAL A 48 12.414 -14.263 -4.063 1.00 21.44 C ATOM 0 H VAL A 48 10.748 -15.554 -5.797 1.00 75.35 H new ATOM 0 HA VAL A 48 9.172 -13.263 -4.815 1.00 1.20 H new ATOM 0 HB VAL A 48 11.307 -12.467 -3.703 1.00 71.32 H new ATOM 0 HG11 VAL A 48 11.091 -13.926 -1.718 1.00 20.01 H new ATOM 0 HG12 VAL A 48 9.504 -13.467 -2.381 1.00 20.01 H new ATOM 0 HG13 VAL A 48 10.160 -15.093 -2.687 1.00 20.01 H new ATOM 0 HG21 VAL A 48 13.054 -14.144 -3.189 1.00 21.44 H new ATOM 0 HG22 VAL A 48 12.218 -15.323 -4.227 1.00 21.44 H new ATOM 0 HG23 VAL A 48 12.914 -13.847 -4.938 1.00 21.44 H new ATOM 698 N PRO A 49 10.131 -11.734 -6.599 1.00 42.04 N ATOM 699 CA PRO A 49 10.621 -10.874 -7.688 1.00 11.52 C ATOM 700 C PRO A 49 11.710 -9.880 -7.224 1.00 2.10 C ATOM 701 O PRO A 49 11.852 -9.621 -6.029 1.00 55.10 O ATOM 702 CB PRO A 49 9.345 -10.134 -8.101 1.00 74.42 C ATOM 703 CG PRO A 49 8.591 -9.966 -6.822 1.00 73.35 C ATOM 704 CD PRO A 49 8.906 -11.183 -5.979 1.00 42.03 C ATOM 0 HA PRO A 49 11.101 -11.437 -8.489 1.00 11.52 H new ATOM 0 HB2 PRO A 49 9.573 -9.171 -8.559 1.00 74.42 H new ATOM 0 HB3 PRO A 49 8.771 -10.706 -8.830 1.00 74.42 H new ATOM 0 HG2 PRO A 49 8.891 -9.051 -6.311 1.00 73.35 H new ATOM 0 HG3 PRO A 49 7.520 -9.890 -7.009 1.00 73.35 H new ATOM 0 HD2 PRO A 49 9.072 -10.915 -4.936 1.00 42.03 H new ATOM 0 HD3 PRO A 49 8.089 -11.905 -5.997 1.00 42.03 H new ATOM 712 N PRO A 50 12.495 -9.304 -8.165 1.00 70.22 N ATOM 713 CA PRO A 50 13.531 -8.304 -7.831 1.00 51.35 C ATOM 714 C PRO A 50 12.965 -7.118 -7.027 1.00 11.24 C ATOM 715 O PRO A 50 13.571 -6.661 -6.055 1.00 10.24 O ATOM 716 CB PRO A 50 14.052 -7.842 -9.207 1.00 1.31 C ATOM 717 CG PRO A 50 13.042 -8.327 -10.198 1.00 44.12 C ATOM 718 CD PRO A 50 12.452 -9.579 -9.609 1.00 75.24 C ATOM 0 HA PRO A 50 14.310 -8.723 -7.195 1.00 51.35 H new ATOM 0 HB2 PRO A 50 14.151 -6.757 -9.246 1.00 1.31 H new ATOM 0 HB3 PRO A 50 15.037 -8.259 -9.414 1.00 1.31 H new ATOM 0 HG2 PRO A 50 12.271 -7.576 -10.369 1.00 44.12 H new ATOM 0 HG3 PRO A 50 13.508 -8.531 -11.162 1.00 44.12 H new ATOM 0 HD2 PRO A 50 11.434 -9.751 -9.959 1.00 75.24 H new ATOM 0 HD3 PRO A 50 13.033 -10.463 -9.871 1.00 75.24 H new ATOM 726 N ALA A 51 11.794 -6.632 -7.437 1.00 63.32 N ATOM 727 CA ALA A 51 11.079 -5.585 -6.699 1.00 44.15 C ATOM 728 C ALA A 51 10.237 -6.194 -5.560 1.00 55.01 C ATOM 729 O ALA A 51 9.056 -5.872 -5.390 1.00 3.45 O ATOM 730 CB ALA A 51 10.198 -4.790 -7.659 1.00 64.54 C ATOM 0 H ALA A 51 11.316 -6.947 -8.281 1.00 63.32 H new ATOM 0 HA ALA A 51 11.808 -4.911 -6.248 1.00 44.15 H new ATOM 0 HB1 ALA A 51 9.668 -4.013 -7.108 1.00 64.54 H new ATOM 0 HB2 ALA A 51 10.820 -4.330 -8.427 1.00 64.54 H new ATOM 0 HB3 ALA A 51 9.476 -5.458 -8.128 1.00 64.54 H new ATOM 736 N GLN A 52 10.858 -7.078 -4.782 1.00 42.04 N ATOM 737 CA GLN A 52 10.179 -7.767 -3.677 1.00 12.23 C ATOM 738 C GLN A 52 9.776 -6.805 -2.548 1.00 21.05 C ATOM 739 O GLN A 52 10.508 -5.875 -2.208 1.00 43.43 O ATOM 740 CB GLN A 52 11.076 -8.887 -3.128 1.00 31.03 C ATOM 741 CG GLN A 52 12.474 -8.424 -2.721 1.00 14.31 C ATOM 742 CD GLN A 52 13.397 -9.577 -2.367 1.00 25.35 C ATOM 743 OE1 GLN A 52 12.963 -10.619 -1.885 1.00 62.14 O ATOM 744 NE2 GLN A 52 14.680 -9.404 -2.608 1.00 50.01 N ATOM 0 H GLN A 52 11.838 -7.338 -4.895 1.00 42.04 H new ATOM 0 HA GLN A 52 9.260 -8.196 -4.075 1.00 12.23 H new ATOM 0 HB2 GLN A 52 10.588 -9.338 -2.264 1.00 31.03 H new ATOM 0 HB3 GLN A 52 11.169 -9.667 -3.884 1.00 31.03 H new ATOM 0 HG2 GLN A 52 12.913 -7.850 -3.537 1.00 14.31 H new ATOM 0 HG3 GLN A 52 12.395 -7.753 -1.866 1.00 14.31 H new ATOM 0 HE21 GLN A 52 15.010 -8.526 -3.009 1.00 50.01 H new ATOM 0 HE22 GLN A 52 15.344 -10.148 -2.393 1.00 50.01 H new ATOM 753 N HIS A 53 8.594 -7.035 -1.984 1.00 40.52 N ATOM 754 CA HIS A 53 8.072 -6.213 -0.887 1.00 12.23 C ATOM 755 C HIS A 53 7.561 -7.089 0.276 1.00 5.23 C ATOM 756 O HIS A 53 7.034 -8.182 0.058 1.00 24.43 O ATOM 757 CB HIS A 53 6.933 -5.311 -1.394 1.00 22.21 C ATOM 758 CG HIS A 53 7.383 -4.171 -2.268 1.00 5.03 C ATOM 759 ND1 HIS A 53 7.821 -4.331 -3.564 1.00 50.14 N ATOM 760 CD2 HIS A 53 7.433 -2.838 -2.026 1.00 11.31 C ATOM 761 CE1 HIS A 53 8.115 -3.151 -4.077 1.00 14.00 C ATOM 762 NE2 HIS A 53 7.889 -2.230 -3.166 1.00 51.43 N ATOM 0 H HIS A 53 7.971 -7.791 -2.269 1.00 40.52 H new ATOM 0 HA HIS A 53 8.889 -5.594 -0.517 1.00 12.23 H new ATOM 0 HB2 HIS A 53 6.223 -5.922 -1.952 1.00 22.21 H new ATOM 0 HB3 HIS A 53 6.398 -4.905 -0.535 1.00 22.21 H new ATOM 0 HD1 HIS A 53 7.905 -5.223 -4.052 1.00 50.14 H new ATOM 0 HD2 HIS A 53 7.163 -2.346 -1.104 1.00 11.31 H new ATOM 0 HE1 HIS A 53 8.480 -2.972 -5.078 1.00 14.00 H new ATOM 771 N PRO A 54 7.716 -6.617 1.531 1.00 13.51 N ATOM 772 CA PRO A 54 7.184 -7.304 2.726 1.00 54.41 C ATOM 773 C PRO A 54 5.653 -7.460 2.688 1.00 2.10 C ATOM 774 O PRO A 54 5.095 -8.364 3.312 1.00 2.10 O ATOM 775 CB PRO A 54 7.613 -6.398 3.896 1.00 1.20 C ATOM 776 CG PRO A 54 7.923 -5.079 3.271 1.00 32.54 C ATOM 777 CD PRO A 54 8.444 -5.388 1.893 1.00 14.02 C ATOM 0 HA PRO A 54 7.565 -8.322 2.805 1.00 54.41 H new ATOM 0 HB2 PRO A 54 6.818 -6.307 4.636 1.00 1.20 H new ATOM 0 HB3 PRO A 54 8.483 -6.805 4.411 1.00 1.20 H new ATOM 0 HG2 PRO A 54 7.033 -4.452 3.221 1.00 32.54 H new ATOM 0 HG3 PRO A 54 8.664 -4.534 3.856 1.00 32.54 H new ATOM 0 HD2 PRO A 54 8.240 -4.577 1.193 1.00 14.02 H new ATOM 0 HD3 PRO A 54 9.523 -5.544 1.895 1.00 14.02 H new ATOM 785 N ASN A 55 4.989 -6.565 1.946 1.00 62.50 N ATOM 786 CA ASN A 55 3.520 -6.480 1.922 1.00 3.35 C ATOM 787 C ASN A 55 2.922 -6.292 3.329 1.00 72.43 C ATOM 788 O ASN A 55 2.185 -7.145 3.829 1.00 53.30 O ATOM 789 CB ASN A 55 2.911 -7.705 1.226 1.00 62.43 C ATOM 790 CG ASN A 55 3.226 -7.742 -0.260 1.00 14.24 C ATOM 791 OD1 ASN A 55 4.274 -7.285 -0.702 1.00 40.21 O ATOM 792 ND2 ASN A 55 2.307 -8.259 -1.045 1.00 15.21 N ATOM 0 H ASN A 55 5.451 -5.881 1.347 1.00 62.50 H new ATOM 0 HA ASN A 55 3.262 -5.592 1.345 1.00 3.35 H new ATOM 0 HB2 ASN A 55 3.288 -8.612 1.697 1.00 62.43 H new ATOM 0 HB3 ASN A 55 1.830 -7.699 1.366 1.00 62.43 H new ATOM 0 HD21 ASN A 55 2.455 -8.288 -2.054 1.00 15.21 H new ATOM 0 HD22 ASN A 55 1.445 -8.631 -0.645 1.00 15.21 H new ATOM 799 N PRO A 56 3.246 -5.148 3.980 1.00 55.05 N ATOM 800 CA PRO A 56 2.746 -4.799 5.330 1.00 65.25 C ATOM 801 C PRO A 56 1.210 -4.722 5.412 1.00 60.32 C ATOM 802 O PRO A 56 0.640 -4.733 6.503 1.00 60.50 O ATOM 803 CB PRO A 56 3.377 -3.422 5.611 1.00 23.04 C ATOM 804 CG PRO A 56 3.734 -2.883 4.266 1.00 61.22 C ATOM 805 CD PRO A 56 4.114 -4.079 3.440 1.00 15.34 C ATOM 0 HA PRO A 56 3.016 -5.563 6.059 1.00 65.25 H new ATOM 0 HB2 PRO A 56 2.678 -2.765 6.127 1.00 23.04 H new ATOM 0 HB3 PRO A 56 4.258 -3.513 6.247 1.00 23.04 H new ATOM 0 HG2 PRO A 56 2.893 -2.350 3.821 1.00 61.22 H new ATOM 0 HG3 PRO A 56 4.560 -2.175 4.334 1.00 61.22 H new ATOM 0 HD2 PRO A 56 3.933 -3.910 2.379 1.00 15.34 H new ATOM 0 HD3 PRO A 56 5.171 -4.324 3.548 1.00 15.34 H new ATOM 813 N CYS A 57 0.543 -4.642 4.261 1.00 45.40 N ATOM 814 CA CYS A 57 -0.916 -4.480 4.220 1.00 13.11 C ATOM 815 C CYS A 57 -1.610 -5.852 4.320 1.00 23.31 C ATOM 816 O CYS A 57 -1.276 -6.773 3.574 1.00 12.31 O ATOM 817 CB CYS A 57 -1.332 -3.791 2.909 1.00 54.42 C ATOM 818 SG CYS A 57 -0.283 -2.369 2.440 1.00 13.11 S ATOM 0 H CYS A 57 0.986 -4.686 3.343 1.00 45.40 H new ATOM 0 HA CYS A 57 -1.220 -3.864 5.066 1.00 13.11 H new ATOM 0 HB2 CYS A 57 -1.310 -4.525 2.104 1.00 54.42 H new ATOM 0 HB3 CYS A 57 -2.364 -3.451 3.002 1.00 54.42 H new ATOM 823 N PRO A 58 -2.588 -6.003 5.242 1.00 2.12 N ATOM 824 CA PRO A 58 -3.239 -7.302 5.532 1.00 61.25 C ATOM 825 C PRO A 58 -3.798 -8.012 4.280 1.00 31.11 C ATOM 826 O PRO A 58 -4.182 -7.359 3.305 1.00 14.31 O ATOM 827 CB PRO A 58 -4.378 -6.926 6.506 1.00 15.13 C ATOM 828 CG PRO A 58 -4.520 -5.442 6.397 1.00 30.22 C ATOM 829 CD PRO A 58 -3.147 -4.924 6.076 1.00 42.13 C ATOM 0 HA PRO A 58 -2.524 -8.017 5.939 1.00 61.25 H new ATOM 0 HB2 PRO A 58 -5.306 -7.430 6.238 1.00 15.13 H new ATOM 0 HB3 PRO A 58 -4.137 -7.224 7.526 1.00 15.13 H new ATOM 0 HG2 PRO A 58 -5.232 -5.173 5.617 1.00 30.22 H new ATOM 0 HG3 PRO A 58 -4.892 -5.015 7.328 1.00 30.22 H new ATOM 0 HD2 PRO A 58 -3.186 -3.975 5.540 1.00 42.13 H new ATOM 0 HD3 PRO A 58 -2.555 -4.758 6.976 1.00 42.13 H new ATOM 837 N PRO A 59 -3.843 -9.368 4.295 1.00 20.10 N ATOM 838 CA PRO A 59 -4.357 -10.163 3.166 1.00 30.31 C ATOM 839 C PRO A 59 -5.661 -9.596 2.582 1.00 12.22 C ATOM 840 O PRO A 59 -6.625 -9.342 3.311 1.00 32.20 O ATOM 841 CB PRO A 59 -4.595 -11.536 3.799 1.00 13.43 C ATOM 842 CG PRO A 59 -3.567 -11.628 4.874 1.00 1.23 C ATOM 843 CD PRO A 59 -3.388 -10.226 5.408 1.00 11.34 C ATOM 0 HA PRO A 59 -3.667 -10.175 2.323 1.00 30.31 H new ATOM 0 HB2 PRO A 59 -5.603 -11.618 4.205 1.00 13.43 H new ATOM 0 HB3 PRO A 59 -4.479 -12.337 3.068 1.00 13.43 H new ATOM 0 HG2 PRO A 59 -3.889 -12.307 5.664 1.00 1.23 H new ATOM 0 HG3 PRO A 59 -2.628 -12.018 4.482 1.00 1.23 H new ATOM 0 HD2 PRO A 59 -3.980 -10.062 6.308 1.00 11.34 H new ATOM 0 HD3 PRO A 59 -2.349 -10.026 5.669 1.00 11.34 H new ATOM 851 N GLY A 60 -5.684 -9.416 1.267 1.00 13.22 N ATOM 852 CA GLY A 60 -6.789 -8.722 0.616 1.00 30.35 C ATOM 853 C GLY A 60 -6.359 -7.370 0.051 1.00 24.01 C ATOM 854 O GLY A 60 -7.059 -6.780 -0.770 1.00 13.52 O ATOM 0 H GLY A 60 -4.954 -9.739 0.633 1.00 13.22 H new ATOM 0 HA2 GLY A 60 -7.184 -9.343 -0.188 1.00 30.35 H new ATOM 0 HA3 GLY A 60 -7.598 -8.576 1.332 1.00 30.35 H new ATOM 858 N TYR A 61 -5.199 -6.884 0.500 1.00 32.13 N ATOM 859 CA TYR A 61 -4.617 -5.623 0.009 1.00 3.35 C ATOM 860 C TYR A 61 -3.109 -5.778 -0.258 1.00 31.13 C ATOM 861 O TYR A 61 -2.458 -6.669 0.289 1.00 13.23 O ATOM 862 CB TYR A 61 -4.845 -4.488 1.023 1.00 63.22 C ATOM 863 CG TYR A 61 -6.305 -4.118 1.211 1.00 34.31 C ATOM 864 CD1 TYR A 61 -6.903 -3.143 0.419 1.00 44.41 C ATOM 865 CD2 TYR A 61 -7.082 -4.742 2.181 1.00 44.03 C ATOM 866 CE1 TYR A 61 -8.233 -2.806 0.585 1.00 52.40 C ATOM 867 CE2 TYR A 61 -8.412 -4.409 2.351 1.00 60.23 C ATOM 868 CZ TYR A 61 -8.982 -3.440 1.553 1.00 70.33 C ATOM 869 OH TYR A 61 -10.309 -3.106 1.720 1.00 63.12 O ATOM 0 H TYR A 61 -4.635 -7.348 1.212 1.00 32.13 H new ATOM 0 HA TYR A 61 -5.116 -5.372 -0.927 1.00 3.35 H new ATOM 0 HB2 TYR A 61 -4.428 -4.784 1.986 1.00 63.22 H new ATOM 0 HB3 TYR A 61 -4.295 -3.605 0.696 1.00 63.22 H new ATOM 0 HD1 TYR A 61 -6.318 -2.641 -0.338 1.00 44.41 H new ATOM 0 HD2 TYR A 61 -6.639 -5.499 2.811 1.00 44.03 H new ATOM 0 HE1 TYR A 61 -8.683 -2.050 -0.041 1.00 52.40 H new ATOM 0 HE2 TYR A 61 -9.003 -4.906 3.106 1.00 60.23 H new ATOM 0 HH TYR A 61 -10.694 -3.645 2.442 1.00 63.12 H new ATOM 879 N GLU A 62 -2.558 -4.904 -1.096 1.00 2.04 N ATOM 880 CA GLU A 62 -1.129 -4.935 -1.432 1.00 32.24 C ATOM 881 C GLU A 62 -0.504 -3.532 -1.309 1.00 2.42 C ATOM 882 O GLU A 62 -1.203 -2.520 -1.413 1.00 35.40 O ATOM 883 CB GLU A 62 -0.934 -5.501 -2.851 1.00 72.10 C ATOM 884 CG GLU A 62 -1.499 -4.619 -3.960 1.00 51.13 C ATOM 885 CD GLU A 62 -1.513 -5.311 -5.312 1.00 62.54 C ATOM 886 OE1 GLU A 62 -0.429 -5.519 -5.892 1.00 33.10 O ATOM 887 OE2 GLU A 62 -2.607 -5.662 -5.800 1.00 50.24 O ATOM 0 H GLU A 62 -3.079 -4.160 -1.560 1.00 2.04 H new ATOM 0 HA GLU A 62 -0.619 -5.588 -0.723 1.00 32.24 H new ATOM 0 HB2 GLU A 62 0.131 -5.649 -3.027 1.00 72.10 H new ATOM 0 HB3 GLU A 62 -1.406 -6.482 -2.907 1.00 72.10 H new ATOM 0 HG2 GLU A 62 -2.514 -4.321 -3.699 1.00 51.13 H new ATOM 0 HG3 GLU A 62 -0.907 -3.707 -4.030 1.00 51.13 H new ATOM 894 N PRO A 63 0.820 -3.450 -1.065 1.00 0.14 N ATOM 895 CA PRO A 63 1.517 -2.165 -0.899 1.00 41.10 C ATOM 896 C PRO A 63 1.792 -1.446 -2.233 1.00 62.15 C ATOM 897 O PRO A 63 2.277 -2.048 -3.194 1.00 62.12 O ATOM 898 CB PRO A 63 2.830 -2.581 -0.226 1.00 73.42 C ATOM 899 CG PRO A 63 3.095 -3.951 -0.753 1.00 62.04 C ATOM 900 CD PRO A 63 1.742 -4.598 -0.931 1.00 11.03 C ATOM 0 HA PRO A 63 0.924 -1.449 -0.329 1.00 41.10 H new ATOM 0 HB2 PRO A 63 3.640 -1.895 -0.475 1.00 73.42 H new ATOM 0 HB3 PRO A 63 2.737 -2.583 0.860 1.00 73.42 H new ATOM 0 HG2 PRO A 63 3.634 -3.907 -1.699 1.00 62.04 H new ATOM 0 HG3 PRO A 63 3.713 -4.523 -0.060 1.00 62.04 H new ATOM 0 HD2 PRO A 63 1.717 -5.237 -1.814 1.00 11.03 H new ATOM 0 HD3 PRO A 63 1.482 -5.223 -0.077 1.00 11.03 H new ATOM 908 N ASP A 64 1.473 -0.157 -2.283 1.00 63.24 N ATOM 909 CA ASP A 64 1.755 0.673 -3.454 1.00 21.44 C ATOM 910 C ASP A 64 2.885 1.670 -3.126 1.00 63.21 C ATOM 911 O ASP A 64 2.828 2.360 -2.105 1.00 22.33 O ATOM 912 CB ASP A 64 0.478 1.415 -3.868 1.00 25.21 C ATOM 913 CG ASP A 64 0.597 2.083 -5.224 1.00 52.14 C ATOM 914 OD1 ASP A 64 0.531 1.370 -6.247 1.00 41.12 O ATOM 915 OD2 ASP A 64 0.732 3.324 -5.275 1.00 1.14 O ATOM 0 H ASP A 64 1.015 0.341 -1.520 1.00 63.24 H new ATOM 0 HA ASP A 64 2.081 0.045 -4.283 1.00 21.44 H new ATOM 0 HB2 ASP A 64 -0.355 0.712 -3.887 1.00 25.21 H new ATOM 0 HB3 ASP A 64 0.242 2.169 -3.117 1.00 25.21 H new ATOM 920 N ASP A 65 3.900 1.755 -3.987 1.00 13.41 N ATOM 921 CA ASP A 65 5.068 2.606 -3.713 1.00 74.21 C ATOM 922 C ASP A 65 4.772 4.076 -4.061 1.00 25.11 C ATOM 923 O ASP A 65 4.626 4.445 -5.230 1.00 5.44 O ATOM 924 CB ASP A 65 6.298 2.107 -4.490 1.00 52.32 C ATOM 925 CG ASP A 65 6.737 0.710 -4.063 1.00 23.32 C ATOM 926 OD1 ASP A 65 6.949 0.486 -2.854 1.00 0.42 O ATOM 927 OD2 ASP A 65 6.903 -0.167 -4.939 1.00 54.44 O ATOM 0 H ASP A 65 3.941 1.252 -4.873 1.00 13.41 H new ATOM 0 HA ASP A 65 5.285 2.546 -2.647 1.00 74.21 H new ATOM 0 HB2 ASP A 65 6.072 2.102 -5.556 1.00 52.32 H new ATOM 0 HB3 ASP A 65 7.123 2.804 -4.342 1.00 52.32 H new ATOM 932 N GLN A 66 4.701 4.918 -3.030 1.00 72.13 N ATOM 933 CA GLN A 66 4.267 6.309 -3.190 1.00 64.23 C ATOM 934 C GLN A 66 5.413 7.253 -3.603 1.00 22.04 C ATOM 935 O GLN A 66 6.156 7.758 -2.756 1.00 64.43 O ATOM 936 CB GLN A 66 3.630 6.788 -1.875 1.00 65.21 C ATOM 937 CG GLN A 66 4.520 6.575 -0.651 1.00 31.32 C ATOM 938 CD GLN A 66 3.863 6.982 0.658 1.00 61.43 C ATOM 939 OE1 GLN A 66 4.140 6.410 1.704 1.00 55.41 O ATOM 940 NE2 GLN A 66 3.001 7.978 0.617 1.00 21.21 N ATOM 0 H GLN A 66 4.939 4.662 -2.072 1.00 72.13 H new ATOM 0 HA GLN A 66 3.539 6.338 -4.001 1.00 64.23 H new ATOM 0 HB2 GLN A 66 3.393 7.848 -1.961 1.00 65.21 H new ATOM 0 HB3 GLN A 66 2.688 6.262 -1.725 1.00 65.21 H new ATOM 0 HG2 GLN A 66 4.801 5.523 -0.595 1.00 31.32 H new ATOM 0 HG3 GLN A 66 5.441 7.145 -0.778 1.00 31.32 H new ATOM 0 HE21 GLN A 66 2.791 8.435 -0.271 1.00 21.21 H new ATOM 0 HE22 GLN A 66 2.544 8.292 1.473 1.00 21.21 H new ATOM 949 N ASP A 67 5.516 7.488 -4.917 1.00 24.24 N ATOM 950 CA ASP A 67 6.422 8.492 -5.510 1.00 53.41 C ATOM 951 C ASP A 67 6.540 8.251 -7.029 1.00 24.33 C ATOM 952 O ASP A 67 5.964 8.988 -7.830 1.00 54.33 O ATOM 953 CB ASP A 67 7.821 8.471 -4.858 1.00 21.21 C ATOM 954 CG ASP A 67 8.518 9.818 -4.949 1.00 51.32 C ATOM 955 OD1 ASP A 67 7.883 10.842 -4.604 1.00 15.31 O ATOM 956 OD2 ASP A 67 9.695 9.860 -5.357 1.00 52.34 O ATOM 0 H ASP A 67 4.967 6.982 -5.612 1.00 24.24 H new ATOM 0 HA ASP A 67 5.994 9.477 -5.324 1.00 53.41 H new ATOM 0 HB2 ASP A 67 7.728 8.182 -3.811 1.00 21.21 H new ATOM 0 HB3 ASP A 67 8.435 7.713 -5.344 1.00 21.21 H new ATOM 961 N SER A 68 7.288 7.205 -7.405 1.00 72.43 N ATOM 962 CA SER A 68 7.374 6.713 -8.800 1.00 52.02 C ATOM 963 C SER A 68 7.878 7.765 -9.811 1.00 51.34 C ATOM 964 O SER A 68 9.004 7.669 -10.302 1.00 72.33 O ATOM 965 CB SER A 68 6.016 6.152 -9.258 1.00 43.32 C ATOM 966 OG SER A 68 5.635 5.030 -8.474 1.00 74.32 O ATOM 0 H SER A 68 7.857 6.668 -6.750 1.00 72.43 H new ATOM 0 HA SER A 68 8.123 5.921 -8.787 1.00 52.02 H new ATOM 0 HB2 SER A 68 5.254 6.928 -9.182 1.00 43.32 H new ATOM 0 HB3 SER A 68 6.074 5.863 -10.308 1.00 43.32 H new ATOM 0 HG SER A 68 4.768 4.693 -8.784 1.00 74.32 H new ATOM 972 N CYS A 69 7.032 8.752 -10.128 1.00 71.32 N ATOM 973 CA CYS A 69 7.346 9.780 -11.143 1.00 73.40 C ATOM 974 C CYS A 69 8.715 10.439 -10.920 1.00 75.02 C ATOM 975 O CYS A 69 9.532 10.524 -11.840 1.00 12.44 O ATOM 976 CB CYS A 69 6.263 10.868 -11.151 1.00 21.32 C ATOM 977 SG CYS A 69 6.608 12.254 -12.286 1.00 23.40 S ATOM 0 H CYS A 69 6.115 8.866 -9.695 1.00 71.32 H new ATOM 0 HA CYS A 69 7.377 9.266 -12.104 1.00 73.40 H new ATOM 0 HB2 CYS A 69 5.310 10.415 -11.426 1.00 21.32 H new ATOM 0 HB3 CYS A 69 6.149 11.260 -10.140 1.00 21.32 H new ATOM 982 N VAL A 70 8.956 10.908 -9.701 1.00 3.10 N ATOM 983 CA VAL A 70 10.219 11.572 -9.356 1.00 1.45 C ATOM 984 C VAL A 70 11.025 10.743 -8.343 1.00 3.24 C ATOM 985 O VAL A 70 10.706 9.581 -8.086 1.00 43.21 O ATOM 986 CB VAL A 70 9.961 12.990 -8.778 1.00 25.20 C ATOM 987 CG1 VAL A 70 9.263 13.878 -9.810 1.00 74.21 C ATOM 988 CG2 VAL A 70 9.144 12.910 -7.488 1.00 72.12 C ATOM 0 H VAL A 70 8.293 10.843 -8.928 1.00 3.10 H new ATOM 0 HA VAL A 70 10.798 11.663 -10.275 1.00 1.45 H new ATOM 0 HB VAL A 70 10.925 13.440 -8.541 1.00 25.20 H new ATOM 0 HG11 VAL A 70 9.092 14.866 -9.383 1.00 74.21 H new ATOM 0 HG12 VAL A 70 9.891 13.969 -10.696 1.00 74.21 H new ATOM 0 HG13 VAL A 70 8.308 13.432 -10.087 1.00 74.21 H new ATOM 0 HG21 VAL A 70 8.975 13.915 -7.101 1.00 72.12 H new ATOM 0 HG22 VAL A 70 8.185 12.435 -7.694 1.00 72.12 H new ATOM 0 HG23 VAL A 70 9.688 12.323 -6.748 1.00 72.12 H new ATOM 998 N ASP A 71 12.087 11.334 -7.802 1.00 42.21 N ATOM 999 CA ASP A 71 12.871 10.707 -6.734 1.00 31.31 C ATOM 1000 C ASP A 71 13.733 11.754 -6.004 1.00 33.13 C ATOM 1001 O ASP A 71 13.290 12.268 -4.951 1.00 38.53 O ATOM 1002 CB ASP A 71 13.747 9.581 -7.304 1.00 21.11 C ATOM 1003 CG ASP A 71 14.493 8.820 -6.219 1.00 60.44 C ATOM 1004 OD1 ASP A 71 13.830 8.201 -5.360 1.00 21.12 O ATOM 1005 OD2 ASP A 71 15.746 8.831 -6.223 1.00 3.22 O ATOM 1006 OXT ASP A 71 14.831 12.089 -6.505 1.00 38.53 O ATOM 0 H ASP A 71 12.429 12.252 -8.086 1.00 42.21 H new ATOM 0 HA ASP A 71 12.182 10.273 -6.009 1.00 31.31 H new ATOM 0 HB2 ASP A 71 13.122 8.887 -7.866 1.00 21.11 H new ATOM 0 HB3 ASP A 71 14.465 10.004 -8.007 1.00 21.11 H new TER 1011 ASP A 71