USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 459 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 47 ASN : amide:sc= 0.97 K(o=1.6,f=-3.9!) USER MOD Set 1.2: A 49 THR OG1 : rot 103:sc= 0.613 USER MOD Set 2.1: A 3 LYS NZ :NH3+ -167:sc= 0.869 (180deg=0.719) USER MOD Set 2.2: A 29 TYR OH : rot -155:sc= 1.3 USER MOD Single : A 1 LEU N :NH3+ -115:sc= -0.0605 (180deg=-1.59!) USER MOD Single : A 2 THR OG1 : rot -150:sc= 1.83 USER MOD Single : A 5 GLN : amide:sc= -0.0895 K(o=-0.09,f=-1.2) USER MOD Single : A 9 SER OG : rot 61:sc= 1.22 USER MOD Single : A 10 HIS : no HE2:sc= 0.312 K(o=0.31,f=-2.9!) USER MOD Single : A 15 HIS : no HE2:sc= 1.03 K(o=1,f=-4!) USER MOD Single : A 18 SER OG : rot -73:sc= 1.2 USER MOD Single : A 22 LYS NZ :NH3+ -178:sc= 0.88 (180deg=0.875) USER MOD Single : A 26 ASN : amide:sc= 0.954 K(o=0.95,f=0) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.22 F(o=-0.88!,f=-0.22) USER MOD Single : A 33 GLN : amide:sc= 2.57 K(o=2.6,f=-5.5!) USER MOD Single : A 35 TYR OH : rot -11:sc= 1.26 USER MOD Single : A 37 SER OG : rot 110:sc= 0.664 USER MOD Single : A 40 TYR OH : rot 100:sc= 0.619 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -69:sc= 2.14 USER MOD Single : A 56 SER OG : rot 180:sc= -0.0237 USER MOD Single : A 59 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.59) USER MOD Single : A 60 HIS : no HE2:sc= -2.42 K(o=-2.4,f=-4!) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 63 SER OG : rot -0:sc= 1.22 USER MOD Single : A 65 SER OG : rot 2:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 15.324 9.700 1.556 1.00 0.00 N ATOM 2 CA LEU A 1 14.104 9.016 1.140 1.00 0.00 C ATOM 3 C LEU A 1 12.961 9.335 2.121 1.00 0.00 C ATOM 4 O LEU A 1 13.197 9.725 3.263 1.00 0.00 O ATOM 5 CB LEU A 1 14.368 7.496 1.067 1.00 0.00 C ATOM 6 CG LEU A 1 14.961 7.001 -0.268 1.00 0.00 C ATOM 7 CD1 LEU A 1 16.352 7.560 -0.576 1.00 0.00 C ATOM 8 CD2 LEU A 1 15.063 5.473 -0.245 1.00 0.00 C ATOM 0 H1 LEU A 1 15.589 10.405 0.838 1.00 0.00 H new ATOM 0 H2 LEU A 1 15.162 10.177 2.466 1.00 0.00 H new ATOM 0 H3 LEU A 1 16.092 9.007 1.661 1.00 0.00 H new ATOM 0 HA LEU A 1 13.805 9.364 0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 1 15.048 7.221 1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 1 13.430 6.970 1.248 1.00 0.00 H new ATOM 0 HG LEU A 1 14.285 7.357 -1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 1 16.700 7.165 -1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 1 16.303 8.648 -0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 1 17.045 7.266 0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 1 15.482 5.122 -1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 1 15.709 5.164 0.577 1.00 0.00 H new ATOM 0 HD23 LEU A 1 14.070 5.044 -0.107 1.00 0.00 H new ATOM 20 N THR A 2 11.715 9.132 1.679 1.00 0.00 N ATOM 21 CA THR A 2 10.518 9.217 2.517 1.00 0.00 C ATOM 22 C THR A 2 10.280 7.898 3.259 1.00 0.00 C ATOM 23 O THR A 2 10.840 6.864 2.896 1.00 0.00 O ATOM 24 CB THR A 2 9.268 9.535 1.676 1.00 0.00 C ATOM 25 OG1 THR A 2 8.945 8.426 0.867 1.00 0.00 O ATOM 26 CG2 THR A 2 9.433 10.770 0.788 1.00 0.00 C ATOM 0 H THR A 2 11.508 8.899 0.708 1.00 0.00 H new ATOM 0 HA THR A 2 10.687 10.021 3.233 1.00 0.00 H new ATOM 0 HB THR A 2 8.466 9.751 2.382 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.509 8.736 0.046 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.516 10.937 0.223 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.639 11.641 1.410 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.261 10.613 0.097 1.00 0.00 H new ATOM 34 N LYS A 3 9.376 7.893 4.247 1.00 0.00 N ATOM 35 CA LYS A 3 8.929 6.671 4.935 1.00 0.00 C ATOM 36 C LYS A 3 8.391 5.615 3.955 1.00 0.00 C ATOM 37 O LYS A 3 8.712 4.434 4.088 1.00 0.00 O ATOM 38 CB LYS A 3 7.896 7.075 5.999 1.00 0.00 C ATOM 39 CG LYS A 3 7.533 5.943 6.971 1.00 0.00 C ATOM 40 CD LYS A 3 6.446 6.426 7.946 1.00 0.00 C ATOM 41 CE LYS A 3 5.890 5.295 8.815 1.00 0.00 C ATOM 42 NZ LYS A 3 5.002 4.410 8.040 1.00 0.00 N ATOM 0 H LYS A 3 8.930 8.742 4.595 1.00 0.00 H new ATOM 0 HA LYS A 3 9.778 6.191 5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.285 7.919 6.568 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.989 7.418 5.500 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.178 5.074 6.417 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.418 5.628 7.524 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.859 7.203 8.589 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.631 6.879 7.381 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.714 4.714 9.230 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.341 5.717 9.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.472 3.794 8.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.335 4.985 7.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.571 3.825 7.395 1.00 0.00 H new ATOM 56 N CYS A 4 7.655 6.052 2.924 1.00 0.00 N ATOM 57 CA CYS A 4 7.226 5.201 1.817 1.00 0.00 C ATOM 58 C CYS A 4 8.432 4.649 1.048 1.00 0.00 C ATOM 59 O CYS A 4 8.620 3.436 1.001 1.00 0.00 O ATOM 60 CB CYS A 4 6.262 5.964 0.899 1.00 0.00 C ATOM 61 SG CYS A 4 5.379 4.895 -0.265 1.00 0.00 S ATOM 0 H CYS A 4 7.340 7.018 2.839 1.00 0.00 H new ATOM 0 HA CYS A 4 6.688 4.345 2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.536 6.499 1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.822 6.714 0.340 1.00 0.00 H new ATOM 66 N GLN A 5 9.274 5.526 0.482 1.00 0.00 N ATOM 67 CA GLN A 5 10.430 5.121 -0.321 1.00 0.00 C ATOM 68 C GLN A 5 11.400 4.221 0.455 1.00 0.00 C ATOM 69 O GLN A 5 11.940 3.288 -0.139 1.00 0.00 O ATOM 70 CB GLN A 5 11.174 6.353 -0.858 1.00 0.00 C ATOM 71 CG GLN A 5 10.403 7.132 -1.937 1.00 0.00 C ATOM 72 CD GLN A 5 10.152 6.336 -3.215 1.00 0.00 C ATOM 73 OE1 GLN A 5 9.036 6.241 -3.695 1.00 0.00 O ATOM 74 NE2 GLN A 5 11.165 5.751 -3.825 1.00 0.00 N ATOM 0 H GLN A 5 9.170 6.537 0.570 1.00 0.00 H new ATOM 0 HA GLN A 5 10.042 4.538 -1.156 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.391 7.024 -0.027 1.00 0.00 H new ATOM 0 HB3 GLN A 5 12.132 6.035 -1.270 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.445 7.452 -1.526 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.960 8.035 -2.187 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.105 5.822 -3.435 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.008 5.228 -4.687 1.00 0.00 H new ATOM 83 N GLU A 6 11.602 4.456 1.758 1.00 0.00 N ATOM 84 CA GLU A 6 12.365 3.579 2.647 1.00 0.00 C ATOM 85 C GLU A 6 11.731 2.196 2.710 1.00 0.00 C ATOM 86 O GLU A 6 12.376 1.226 2.340 1.00 0.00 O ATOM 87 CB GLU A 6 12.431 4.172 4.063 1.00 0.00 C ATOM 88 CG GLU A 6 13.396 5.358 4.212 1.00 0.00 C ATOM 89 CD GLU A 6 14.864 4.921 4.239 1.00 0.00 C ATOM 90 OE1 GLU A 6 15.378 4.562 3.155 1.00 0.00 O ATOM 91 OE2 GLU A 6 15.458 4.977 5.338 1.00 0.00 O ATOM 0 H GLU A 6 11.230 5.280 2.231 1.00 0.00 H new ATOM 0 HA GLU A 6 13.375 3.492 2.246 1.00 0.00 H new ATOM 0 HB2 GLU A 6 11.432 4.494 4.355 1.00 0.00 H new ATOM 0 HB3 GLU A 6 12.729 3.387 4.758 1.00 0.00 H new ATOM 0 HG2 GLU A 6 13.242 6.053 3.386 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.164 5.898 5.130 1.00 0.00 H new ATOM 98 N GLU A 7 10.467 2.094 3.136 1.00 0.00 N ATOM 99 CA GLU A 7 9.780 0.803 3.263 1.00 0.00 C ATOM 100 C GLU A 7 9.754 0.031 1.938 1.00 0.00 C ATOM 101 O GLU A 7 10.032 -1.166 1.923 1.00 0.00 O ATOM 102 CB GLU A 7 8.358 1.020 3.790 1.00 0.00 C ATOM 103 CG GLU A 7 8.340 1.435 5.270 1.00 0.00 C ATOM 104 CD GLU A 7 6.966 1.907 5.759 1.00 0.00 C ATOM 105 OE1 GLU A 7 6.023 2.001 4.936 1.00 0.00 O ATOM 106 OE2 GLU A 7 6.870 2.199 6.970 1.00 0.00 O ATOM 0 H GLU A 7 9.895 2.896 3.400 1.00 0.00 H new ATOM 0 HA GLU A 7 10.340 0.196 3.974 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.865 1.788 3.194 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.783 0.102 3.665 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.663 0.591 5.879 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.065 2.234 5.423 1.00 0.00 H new ATOM 113 N VAL A 8 9.493 0.719 0.820 1.00 0.00 N ATOM 114 CA VAL A 8 9.539 0.146 -0.536 1.00 0.00 C ATOM 115 C VAL A 8 10.955 -0.321 -0.914 1.00 0.00 C ATOM 116 O VAL A 8 11.114 -1.316 -1.622 1.00 0.00 O ATOM 117 CB VAL A 8 8.982 1.163 -1.554 1.00 0.00 C ATOM 118 CG1 VAL A 8 9.053 0.689 -3.012 1.00 0.00 C ATOM 119 CG2 VAL A 8 7.489 1.402 -1.293 1.00 0.00 C ATOM 0 H VAL A 8 9.239 1.707 0.830 1.00 0.00 H new ATOM 0 HA VAL A 8 8.908 -0.743 -0.554 1.00 0.00 H new ATOM 0 HB VAL A 8 9.601 2.051 -1.423 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.643 1.459 -3.665 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.092 0.499 -3.283 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.475 -0.228 -3.125 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.104 2.121 -2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.947 0.462 -1.393 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.354 1.793 -0.285 1.00 0.00 H new ATOM 129 N SER A 9 11.982 0.365 -0.406 1.00 0.00 N ATOM 130 CA SER A 9 13.405 0.007 -0.516 1.00 0.00 C ATOM 131 C SER A 9 13.897 -0.955 0.581 1.00 0.00 C ATOM 132 O SER A 9 15.105 -1.173 0.701 1.00 0.00 O ATOM 133 CB SER A 9 14.288 1.265 -0.494 1.00 0.00 C ATOM 134 OG SER A 9 13.831 2.235 -1.414 1.00 0.00 O ATOM 0 H SER A 9 11.841 1.228 0.119 1.00 0.00 H new ATOM 0 HA SER A 9 13.492 -0.513 -1.470 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.294 1.689 0.510 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.316 0.993 -0.731 1.00 0.00 H new ATOM 0 HG SER A 9 12.920 2.508 -1.176 1.00 0.00 H new ATOM 140 N HIS A 10 13.009 -1.506 1.419 1.00 0.00 N ATOM 141 CA HIS A 10 13.354 -2.445 2.497 1.00 0.00 C ATOM 142 C HIS A 10 12.557 -3.750 2.378 1.00 0.00 C ATOM 143 O HIS A 10 13.111 -4.825 2.593 1.00 0.00 O ATOM 144 CB HIS A 10 13.165 -1.778 3.871 1.00 0.00 C ATOM 145 CG HIS A 10 14.032 -0.561 4.125 1.00 0.00 C ATOM 146 ND1 HIS A 10 15.083 -0.113 3.351 1.00 0.00 N ATOM 147 CD2 HIS A 10 13.850 0.350 5.130 1.00 0.00 C ATOM 148 CE1 HIS A 10 15.507 1.051 3.873 1.00 0.00 C ATOM 149 NE2 HIS A 10 14.791 1.369 4.963 1.00 0.00 N ATOM 0 H HIS A 10 12.010 -1.308 1.366 1.00 0.00 H new ATOM 0 HA HIS A 10 14.407 -2.710 2.398 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.120 -1.487 3.974 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.368 -2.517 4.646 1.00 0.00 H new ATOM 0 HD1 HIS A 10 15.469 -0.581 2.531 1.00 0.00 H new ATOM 0 HD2 HIS A 10 13.109 0.291 5.914 1.00 0.00 H new ATOM 0 HE1 HIS A 10 16.312 1.648 3.471 1.00 0.00 H new ATOM 157 N ILE A 11 11.277 -3.666 1.998 1.00 0.00 N ATOM 158 CA ILE A 11 10.445 -4.801 1.601 1.00 0.00 C ATOM 159 C ILE A 11 10.675 -4.965 0.088 1.00 0.00 C ATOM 160 O ILE A 11 10.235 -4.097 -0.669 1.00 0.00 O ATOM 161 CB ILE A 11 8.952 -4.549 1.925 1.00 0.00 C ATOM 162 CG1 ILE A 11 8.737 -4.333 3.443 1.00 0.00 C ATOM 163 CG2 ILE A 11 8.112 -5.746 1.433 1.00 0.00 C ATOM 164 CD1 ILE A 11 7.350 -3.782 3.796 1.00 0.00 C ATOM 0 H ILE A 11 10.779 -2.777 1.958 1.00 0.00 H new ATOM 0 HA ILE A 11 10.712 -5.706 2.147 1.00 0.00 H new ATOM 0 HB ILE A 11 8.633 -3.642 1.412 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.884 -5.281 3.961 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.497 -3.646 3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.060 -5.570 1.660 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.236 -5.860 0.356 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.445 -6.655 1.935 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.272 -3.657 4.876 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.206 -2.818 3.307 1.00 0.00 H new ATOM 0 HD13 ILE A 11 6.584 -4.479 3.456 1.00 0.00 H new ATOM 176 N PRO A 12 11.391 -6.004 -0.384 1.00 0.00 N ATOM 177 CA PRO A 12 11.716 -6.144 -1.801 1.00 0.00 C ATOM 178 C PRO A 12 10.471 -6.486 -2.632 1.00 0.00 C ATOM 179 O PRO A 12 9.499 -7.032 -2.115 1.00 0.00 O ATOM 180 CB PRO A 12 12.757 -7.269 -1.856 1.00 0.00 C ATOM 181 CG PRO A 12 12.378 -8.150 -0.667 1.00 0.00 C ATOM 182 CD PRO A 12 11.912 -7.133 0.375 1.00 0.00 C ATOM 0 HA PRO A 12 12.099 -5.216 -2.225 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.708 -7.818 -2.796 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.772 -6.883 -1.765 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.589 -8.857 -0.923 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.226 -8.734 -0.310 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.144 -7.558 1.022 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.736 -6.826 1.019 1.00 0.00 H new ATOM 190 N ALA A 13 10.536 -6.241 -3.947 1.00 0.00 N ATOM 191 CA ALA A 13 9.442 -6.527 -4.879 1.00 0.00 C ATOM 192 C ALA A 13 9.002 -8.005 -4.870 1.00 0.00 C ATOM 193 O ALA A 13 7.837 -8.306 -5.127 1.00 0.00 O ATOM 194 CB ALA A 13 9.864 -6.079 -6.283 1.00 0.00 C ATOM 0 H ALA A 13 11.357 -5.835 -4.396 1.00 0.00 H new ATOM 0 HA ALA A 13 8.566 -5.967 -4.553 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.059 -6.286 -6.988 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.074 -5.010 -6.276 1.00 0.00 H new ATOM 0 HB3 ALA A 13 10.759 -6.623 -6.585 1.00 0.00 H new ATOM 200 N VAL A 14 9.906 -8.926 -4.512 1.00 0.00 N ATOM 201 CA VAL A 14 9.592 -10.334 -4.236 1.00 0.00 C ATOM 202 C VAL A 14 8.948 -10.438 -2.841 1.00 0.00 C ATOM 203 O VAL A 14 9.516 -11.005 -1.910 1.00 0.00 O ATOM 204 CB VAL A 14 10.835 -11.242 -4.404 1.00 0.00 C ATOM 205 CG1 VAL A 14 10.439 -12.729 -4.383 1.00 0.00 C ATOM 206 CG2 VAL A 14 11.550 -10.990 -5.743 1.00 0.00 C ATOM 0 H VAL A 14 10.897 -8.709 -4.404 1.00 0.00 H new ATOM 0 HA VAL A 14 8.873 -10.700 -4.969 1.00 0.00 H new ATOM 0 HB VAL A 14 11.497 -11.002 -3.572 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.330 -13.345 -4.503 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.960 -12.965 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.745 -12.932 -5.199 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.416 -11.647 -5.822 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.864 -11.193 -6.566 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.876 -9.951 -5.791 1.00 0.00 H new ATOM 216 N HIS A 15 7.739 -9.881 -2.709 1.00 0.00 N ATOM 217 CA HIS A 15 6.916 -9.920 -1.498 1.00 0.00 C ATOM 218 C HIS A 15 5.776 -10.976 -1.429 1.00 0.00 C ATOM 219 O HIS A 15 5.045 -10.908 -0.439 1.00 0.00 O ATOM 220 CB HIS A 15 6.392 -8.503 -1.204 1.00 0.00 C ATOM 221 CG HIS A 15 5.216 -8.064 -2.042 1.00 0.00 C ATOM 222 ND1 HIS A 15 3.893 -8.187 -1.683 1.00 0.00 N ATOM 223 CD2 HIS A 15 5.261 -7.379 -3.227 1.00 0.00 C ATOM 224 CE1 HIS A 15 3.158 -7.585 -2.632 1.00 0.00 C ATOM 225 NE2 HIS A 15 3.945 -7.083 -3.595 1.00 0.00 N ATOM 0 H HIS A 15 7.292 -9.372 -3.472 1.00 0.00 H new ATOM 0 HA HIS A 15 7.590 -10.274 -0.718 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.109 -8.449 -0.153 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.207 -7.794 -1.351 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.536 -8.651 -0.848 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.152 -7.115 -3.778 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.080 -7.515 -2.621 1.00 0.00 H new ATOM 233 N PRO A 16 5.556 -11.933 -2.371 1.00 0.00 N ATOM 234 CA PRO A 16 4.506 -12.958 -2.258 1.00 0.00 C ATOM 235 C PRO A 16 4.340 -13.589 -0.865 1.00 0.00 C ATOM 236 O PRO A 16 5.220 -14.289 -0.375 1.00 0.00 O ATOM 237 CB PRO A 16 4.814 -14.009 -3.326 1.00 0.00 C ATOM 238 CG PRO A 16 5.427 -13.165 -4.434 1.00 0.00 C ATOM 239 CD PRO A 16 6.230 -12.126 -3.655 1.00 0.00 C ATOM 0 HA PRO A 16 3.540 -12.478 -2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.505 -14.769 -2.963 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.915 -14.528 -3.659 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.062 -13.759 -5.092 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.664 -12.702 -5.060 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.255 -12.465 -3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.283 -11.188 -4.207 1.00 0.00 H new ATOM 247 N GLY A 17 3.195 -13.308 -0.234 1.00 0.00 N ATOM 248 CA GLY A 17 2.837 -13.714 1.128 1.00 0.00 C ATOM 249 C GLY A 17 2.800 -12.545 2.120 1.00 0.00 C ATOM 250 O GLY A 17 2.131 -12.642 3.148 1.00 0.00 O ATOM 0 H GLY A 17 2.457 -12.765 -0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.860 -14.198 1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.554 -14.456 1.479 1.00 0.00 H new ATOM 254 N SER A 18 3.440 -11.417 1.793 1.00 0.00 N ATOM 255 CA SER A 18 3.514 -10.197 2.603 1.00 0.00 C ATOM 256 C SER A 18 2.863 -9.006 1.903 1.00 0.00 C ATOM 257 O SER A 18 2.718 -8.969 0.679 1.00 0.00 O ATOM 258 CB SER A 18 4.995 -9.854 2.853 1.00 0.00 C ATOM 259 OG SER A 18 5.162 -8.643 3.582 1.00 0.00 O ATOM 0 H SER A 18 3.946 -11.326 0.912 1.00 0.00 H new ATOM 0 HA SER A 18 2.982 -10.384 3.535 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.466 -10.671 3.400 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.511 -9.772 1.897 1.00 0.00 H new ATOM 0 HG SER A 18 4.961 -7.881 3.000 1.00 0.00 H new ATOM 265 N PHE A 19 2.498 -8.001 2.701 1.00 0.00 N ATOM 266 CA PHE A 19 2.161 -6.682 2.189 1.00 0.00 C ATOM 267 C PHE A 19 3.476 -6.028 1.711 1.00 0.00 C ATOM 268 O PHE A 19 4.565 -6.402 2.170 1.00 0.00 O ATOM 269 CB PHE A 19 1.502 -5.859 3.311 1.00 0.00 C ATOM 270 CG PHE A 19 1.346 -4.380 3.001 1.00 0.00 C ATOM 271 CD1 PHE A 19 0.516 -3.965 1.943 1.00 0.00 C ATOM 272 CD2 PHE A 19 2.084 -3.418 3.720 1.00 0.00 C ATOM 273 CE1 PHE A 19 0.428 -2.606 1.603 1.00 0.00 C ATOM 274 CE2 PHE A 19 1.986 -2.055 3.387 1.00 0.00 C ATOM 275 CZ PHE A 19 1.157 -1.648 2.327 1.00 0.00 C ATOM 0 H PHE A 19 2.429 -8.083 3.715 1.00 0.00 H new ATOM 0 HA PHE A 19 1.456 -6.737 1.359 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.518 -6.279 3.522 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.095 -5.966 4.219 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.056 -4.696 1.390 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.727 -3.729 4.530 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.202 -2.296 0.782 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.548 -1.321 3.946 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.081 -0.602 2.070 1.00 0.00 H new ATOM 285 N ARG A 20 3.354 -5.045 0.814 1.00 0.00 N ATOM 286 CA ARG A 20 4.408 -4.132 0.376 1.00 0.00 C ATOM 287 C ARG A 20 3.745 -2.789 0.029 1.00 0.00 C ATOM 288 O ARG A 20 2.742 -2.808 -0.689 1.00 0.00 O ATOM 289 CB ARG A 20 5.145 -4.729 -0.835 1.00 0.00 C ATOM 290 CG ARG A 20 6.332 -3.856 -1.263 1.00 0.00 C ATOM 291 CD ARG A 20 7.112 -4.493 -2.413 1.00 0.00 C ATOM 292 NE ARG A 20 8.359 -3.754 -2.660 1.00 0.00 N ATOM 293 CZ ARG A 20 8.763 -3.158 -3.770 1.00 0.00 C ATOM 294 NH1 ARG A 20 8.039 -3.166 -4.864 1.00 0.00 N ATOM 295 NH2 ARG A 20 9.915 -2.528 -3.786 1.00 0.00 N ATOM 0 H ARG A 20 2.466 -4.856 0.349 1.00 0.00 H new ATOM 0 HA ARG A 20 5.149 -3.979 1.161 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.499 -5.730 -0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.451 -4.833 -1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.971 -2.874 -1.567 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.997 -3.702 -0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.339 -5.532 -2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.501 -4.499 -3.316 1.00 0.00 H new ATOM 0 HE ARG A 20 8.999 -3.693 -1.868 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.136 -3.641 -4.875 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.379 -2.697 -5.704 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.493 -2.500 -2.946 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.232 -2.067 -4.639 1.00 0.00 H new ATOM 309 N PRO A 21 4.237 -1.643 0.534 1.00 0.00 N ATOM 310 CA PRO A 21 3.698 -0.338 0.168 1.00 0.00 C ATOM 311 C PRO A 21 4.064 0.068 -1.269 1.00 0.00 C ATOM 312 O PRO A 21 4.864 -0.586 -1.935 1.00 0.00 O ATOM 313 CB PRO A 21 4.241 0.635 1.221 1.00 0.00 C ATOM 314 CG PRO A 21 5.537 -0.014 1.698 1.00 0.00 C ATOM 315 CD PRO A 21 5.301 -1.510 1.516 1.00 0.00 C ATOM 0 HA PRO A 21 2.608 -0.343 0.164 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.423 1.622 0.795 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.536 0.767 2.042 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.391 0.328 1.113 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.745 0.232 2.739 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.209 -2.007 1.174 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.018 -1.976 2.460 1.00 0.00 H new ATOM 323 N LYS A 22 3.458 1.159 -1.748 1.00 0.00 N ATOM 324 CA LYS A 22 3.705 1.786 -3.055 1.00 0.00 C ATOM 325 C LYS A 22 3.593 3.309 -2.937 1.00 0.00 C ATOM 326 O LYS A 22 2.793 3.807 -2.141 1.00 0.00 O ATOM 327 CB LYS A 22 2.709 1.275 -4.120 1.00 0.00 C ATOM 328 CG LYS A 22 2.839 -0.205 -4.516 1.00 0.00 C ATOM 329 CD LYS A 22 1.942 -1.158 -3.713 1.00 0.00 C ATOM 330 CE LYS A 22 2.252 -2.592 -4.146 1.00 0.00 C ATOM 331 NZ LYS A 22 1.620 -3.579 -3.252 1.00 0.00 N ATOM 0 H LYS A 22 2.747 1.655 -1.210 1.00 0.00 H new ATOM 0 HA LYS A 22 4.713 1.516 -3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.697 1.443 -3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.826 1.882 -5.018 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.601 -0.307 -5.575 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.877 -0.512 -4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.121 -1.037 -2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.891 -0.928 -3.888 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.902 -2.748 -5.166 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.331 -2.745 -4.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.880 -4.539 -3.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.947 -3.424 -2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.586 -3.471 -3.291 1.00 0.00 H new ATOM 345 N CYS A 23 4.329 4.046 -3.771 1.00 0.00 N ATOM 346 CA CYS A 23 4.447 5.507 -3.720 1.00 0.00 C ATOM 347 C CYS A 23 4.277 6.126 -5.112 1.00 0.00 C ATOM 348 O CYS A 23 4.482 5.463 -6.127 1.00 0.00 O ATOM 349 CB CYS A 23 5.832 5.889 -3.148 1.00 0.00 C ATOM 350 SG CYS A 23 6.581 4.797 -1.899 1.00 0.00 S ATOM 0 H CYS A 23 4.877 3.631 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 23 3.657 5.894 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.528 5.964 -3.984 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.749 6.885 -2.712 1.00 0.00 H new ATOM 355 N ASP A 24 3.921 7.412 -5.154 1.00 0.00 N ATOM 356 CA ASP A 24 3.916 8.217 -6.370 1.00 0.00 C ATOM 357 C ASP A 24 5.271 8.910 -6.618 1.00 0.00 C ATOM 358 O ASP A 24 6.203 8.786 -5.825 1.00 0.00 O ATOM 359 CB ASP A 24 2.722 9.185 -6.365 1.00 0.00 C ATOM 360 CG ASP A 24 2.823 10.279 -5.306 1.00 0.00 C ATOM 361 OD1 ASP A 24 3.679 11.176 -5.478 1.00 0.00 O ATOM 362 OD2 ASP A 24 2.035 10.218 -4.340 1.00 0.00 O ATOM 0 H ASP A 24 3.623 7.929 -4.327 1.00 0.00 H new ATOM 0 HA ASP A 24 3.783 7.552 -7.223 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.638 9.649 -7.348 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.806 8.617 -6.202 1.00 0.00 H new ATOM 367 N GLU A 25 5.380 9.671 -7.715 1.00 0.00 N ATOM 368 CA GLU A 25 6.631 10.297 -8.168 1.00 0.00 C ATOM 369 C GLU A 25 7.252 11.301 -7.181 1.00 0.00 C ATOM 370 O GLU A 25 8.435 11.606 -7.293 1.00 0.00 O ATOM 371 CB GLU A 25 6.471 10.928 -9.567 1.00 0.00 C ATOM 372 CG GLU A 25 5.586 12.185 -9.660 1.00 0.00 C ATOM 373 CD GLU A 25 4.093 11.858 -9.651 1.00 0.00 C ATOM 374 OE1 GLU A 25 3.546 11.634 -10.750 1.00 0.00 O ATOM 375 OE2 GLU A 25 3.527 11.788 -8.536 1.00 0.00 O ATOM 0 H GLU A 25 4.587 9.873 -8.324 1.00 0.00 H new ATOM 0 HA GLU A 25 7.344 9.474 -8.223 1.00 0.00 H new ATOM 0 HB2 GLU A 25 7.463 11.181 -9.942 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.061 10.172 -10.237 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.814 12.847 -8.825 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.829 12.729 -10.573 1.00 0.00 H new ATOM 382 N ASN A 26 6.484 11.781 -6.197 1.00 0.00 N ATOM 383 CA ASN A 26 6.976 12.633 -5.109 1.00 0.00 C ATOM 384 C ASN A 26 7.574 11.819 -3.942 1.00 0.00 C ATOM 385 O ASN A 26 8.028 12.403 -2.960 1.00 0.00 O ATOM 386 CB ASN A 26 5.828 13.523 -4.599 1.00 0.00 C ATOM 387 CG ASN A 26 5.176 14.353 -5.695 1.00 0.00 C ATOM 388 OD1 ASN A 26 5.624 15.434 -6.035 1.00 0.00 O ATOM 389 ND2 ASN A 26 4.094 13.872 -6.273 1.00 0.00 N ATOM 0 H ASN A 26 5.485 11.585 -6.133 1.00 0.00 H new ATOM 0 HA ASN A 26 7.781 13.248 -5.510 1.00 0.00 H new ATOM 0 HB2 ASN A 26 5.071 12.894 -4.130 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.211 14.190 -3.827 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.629 14.405 -7.008 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.722 12.967 -5.986 1.00 0.00 H new ATOM 396 N GLY A 27 7.527 10.479 -3.997 1.00 0.00 N ATOM 397 CA GLY A 27 7.885 9.597 -2.886 1.00 0.00 C ATOM 398 C GLY A 27 6.831 9.547 -1.773 1.00 0.00 C ATOM 399 O GLY A 27 7.090 8.979 -0.713 1.00 0.00 O ATOM 0 H GLY A 27 7.233 9.973 -4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.043 8.589 -3.270 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.833 9.928 -2.462 1.00 0.00 H new ATOM 403 N ASN A 28 5.650 10.135 -1.988 1.00 0.00 N ATOM 404 CA ASN A 28 4.501 10.045 -1.092 1.00 0.00 C ATOM 405 C ASN A 28 3.782 8.706 -1.332 1.00 0.00 C ATOM 406 O ASN A 28 3.723 8.247 -2.473 1.00 0.00 O ATOM 407 CB ASN A 28 3.578 11.253 -1.359 1.00 0.00 C ATOM 408 CG ASN A 28 2.174 10.994 -0.837 1.00 0.00 C ATOM 409 OD1 ASN A 28 1.252 10.688 -1.723 1.00 0.00 O flip ATOM 410 ND2 ASN A 28 1.939 10.936 0.358 1.00 0.00 N flip ATOM 0 H ASN A 28 5.465 10.702 -2.815 1.00 0.00 H new ATOM 0 HA ASN A 28 4.809 10.074 -0.047 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.989 12.142 -0.880 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.540 11.456 -2.429 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.665 11.177 1.033 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.016 10.647 0.683 1.00 0.00 H new ATOM 417 N TYR A 29 3.179 8.131 -0.283 1.00 0.00 N ATOM 418 CA TYR A 29 2.335 6.936 -0.374 1.00 0.00 C ATOM 419 C TYR A 29 1.249 7.100 -1.436 1.00 0.00 C ATOM 420 O TYR A 29 0.487 8.070 -1.407 1.00 0.00 O ATOM 421 CB TYR A 29 1.677 6.628 0.977 1.00 0.00 C ATOM 422 CG TYR A 29 2.620 6.060 2.015 1.00 0.00 C ATOM 423 CD1 TYR A 29 3.325 6.926 2.869 1.00 0.00 C ATOM 424 CD2 TYR A 29 2.798 4.665 2.115 1.00 0.00 C ATOM 425 CE1 TYR A 29 4.210 6.402 3.826 1.00 0.00 C ATOM 426 CE2 TYR A 29 3.682 4.135 3.073 1.00 0.00 C ATOM 427 CZ TYR A 29 4.385 5.007 3.932 1.00 0.00 C ATOM 428 OH TYR A 29 5.257 4.519 4.845 1.00 0.00 O ATOM 0 H TYR A 29 3.267 8.490 0.668 1.00 0.00 H new ATOM 0 HA TYR A 29 2.983 6.107 -0.659 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.233 7.543 1.369 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.862 5.921 0.818 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.186 7.994 2.789 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.256 4.003 1.456 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.755 7.067 4.479 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.822 3.067 3.151 1.00 0.00 H new ATOM 0 HH TYR A 29 5.577 3.640 4.554 1.00 0.00 H new ATOM 438 N LEU A 30 1.170 6.136 -2.362 1.00 0.00 N ATOM 439 CA LEU A 30 0.073 6.092 -3.317 1.00 0.00 C ATOM 440 C LEU A 30 -1.248 6.019 -2.519 1.00 0.00 C ATOM 441 O LEU A 30 -1.325 5.203 -1.597 1.00 0.00 O ATOM 442 CB LEU A 30 0.218 4.905 -4.294 1.00 0.00 C ATOM 443 CG LEU A 30 0.755 5.317 -5.676 1.00 0.00 C ATOM 444 CD1 LEU A 30 1.170 4.078 -6.471 1.00 0.00 C ATOM 445 CD2 LEU A 30 -0.282 6.093 -6.495 1.00 0.00 C ATOM 0 H LEU A 30 1.851 5.384 -2.464 1.00 0.00 H new ATOM 0 HA LEU A 30 0.081 6.990 -3.934 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.888 4.164 -3.858 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.752 4.424 -4.417 1.00 0.00 H new ATOM 0 HG LEU A 30 1.612 5.966 -5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.548 4.382 -7.447 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.950 3.543 -5.930 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.307 3.425 -6.603 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.144 6.361 -7.462 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.164 5.471 -6.648 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.565 6.999 -5.959 1.00 0.00 H new ATOM 457 N PRO A 31 -2.275 6.844 -2.820 1.00 0.00 N ATOM 458 CA PRO A 31 -3.501 6.927 -2.019 1.00 0.00 C ATOM 459 C PRO A 31 -4.185 5.589 -1.717 1.00 0.00 C ATOM 460 O PRO A 31 -4.813 5.469 -0.669 1.00 0.00 O ATOM 461 CB PRO A 31 -4.428 7.864 -2.796 1.00 0.00 C ATOM 462 CG PRO A 31 -3.457 8.793 -3.513 1.00 0.00 C ATOM 463 CD PRO A 31 -2.287 7.873 -3.852 1.00 0.00 C ATOM 0 HA PRO A 31 -3.250 7.295 -1.024 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.057 7.317 -3.499 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.095 8.413 -2.132 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.901 9.227 -4.409 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.147 9.622 -2.877 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.411 7.432 -4.841 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.347 8.425 -3.864 1.00 0.00 H new ATOM 471 N LEU A 32 -4.054 4.602 -2.614 1.00 0.00 N ATOM 472 CA LEU A 32 -4.439 3.201 -2.433 1.00 0.00 C ATOM 473 C LEU A 32 -3.193 2.366 -2.102 1.00 0.00 C ATOM 474 O LEU A 32 -2.145 2.547 -2.724 1.00 0.00 O ATOM 475 CB LEU A 32 -5.065 2.701 -3.755 1.00 0.00 C ATOM 476 CG LEU A 32 -5.628 1.264 -3.709 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.988 1.198 -3.036 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.789 0.697 -5.121 1.00 0.00 C ATOM 0 H LEU A 32 -3.654 4.773 -3.536 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.155 3.105 -1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.868 3.381 -4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.310 2.754 -4.540 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.910 0.680 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.341 0.167 -3.029 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.905 1.560 -2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.696 1.820 -3.584 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.187 -0.316 -5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.476 1.325 -5.689 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.819 0.678 -5.618 1.00 0.00 H new ATOM 490 N GLN A 33 -3.319 1.405 -1.182 1.00 0.00 N ATOM 491 CA GLN A 33 -2.315 0.373 -0.897 1.00 0.00 C ATOM 492 C GLN A 33 -3.006 -1.001 -0.858 1.00 0.00 C ATOM 493 O GLN A 33 -4.181 -1.094 -0.495 1.00 0.00 O ATOM 494 CB GLN A 33 -1.612 0.662 0.440 1.00 0.00 C ATOM 495 CG GLN A 33 -0.900 2.020 0.544 1.00 0.00 C ATOM 496 CD GLN A 33 0.379 2.158 -0.275 1.00 0.00 C ATOM 497 OE1 GLN A 33 1.471 1.857 0.185 1.00 0.00 O ATOM 498 NE2 GLN A 33 0.317 2.672 -1.482 1.00 0.00 N ATOM 0 H GLN A 33 -4.149 1.320 -0.596 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.558 0.375 -1.681 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.352 0.599 1.238 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.880 -0.125 0.621 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.595 2.799 0.233 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.661 2.206 1.591 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.586 2.929 -1.881 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.172 2.814 -2.020 1.00 0.00 H new ATOM 507 N CYS A 34 -2.283 -2.067 -1.226 1.00 0.00 N ATOM 508 CA CYS A 34 -2.854 -3.407 -1.382 1.00 0.00 C ATOM 509 C CYS A 34 -1.913 -4.518 -0.906 1.00 0.00 C ATOM 510 O CYS A 34 -0.749 -4.580 -1.306 1.00 0.00 O ATOM 511 CB CYS A 34 -3.204 -3.651 -2.856 1.00 0.00 C ATOM 512 SG CYS A 34 -4.413 -2.539 -3.622 1.00 0.00 S ATOM 0 H CYS A 34 -1.283 -2.022 -1.424 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.746 -3.442 -0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.282 -3.596 -3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.578 -4.671 -2.949 1.00 0.00 H new ATOM 517 N TYR A 35 -2.443 -5.450 -0.109 1.00 0.00 N ATOM 518 CA TYR A 35 -1.788 -6.705 0.260 1.00 0.00 C ATOM 519 C TYR A 35 -2.143 -7.737 -0.822 1.00 0.00 C ATOM 520 O TYR A 35 -2.937 -8.656 -0.616 1.00 0.00 O ATOM 521 CB TYR A 35 -2.198 -7.088 1.693 1.00 0.00 C ATOM 522 CG TYR A 35 -1.465 -8.227 2.395 1.00 0.00 C ATOM 523 CD1 TYR A 35 -0.664 -9.168 1.711 1.00 0.00 C ATOM 524 CD2 TYR A 35 -1.622 -8.347 3.791 1.00 0.00 C ATOM 525 CE1 TYR A 35 -0.052 -10.225 2.411 1.00 0.00 C ATOM 526 CE2 TYR A 35 -0.993 -9.390 4.497 1.00 0.00 C ATOM 527 CZ TYR A 35 -0.205 -10.334 3.810 1.00 0.00 C ATOM 528 OH TYR A 35 0.412 -11.329 4.506 1.00 0.00 O ATOM 0 H TYR A 35 -3.368 -5.348 0.309 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.701 -6.633 0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.093 -6.198 2.314 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.258 -7.341 1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.520 -9.076 0.645 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.231 -7.632 4.324 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.537 -10.955 1.876 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.115 -9.466 5.567 1.00 0.00 H new ATOM 0 HH TYR A 35 0.779 -11.987 3.880 1.00 0.00 H new ATOM 538 N GLY A 36 -1.542 -7.549 -2.006 1.00 0.00 N ATOM 539 CA GLY A 36 -1.870 -8.263 -3.243 1.00 0.00 C ATOM 540 C GLY A 36 -1.979 -9.783 -3.097 1.00 0.00 C ATOM 541 O GLY A 36 -2.897 -10.376 -3.656 1.00 0.00 O ATOM 0 H GLY A 36 -0.789 -6.872 -2.130 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.816 -7.880 -3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.108 -8.037 -3.989 1.00 0.00 H new ATOM 545 N SER A 37 -1.103 -10.409 -2.299 1.00 0.00 N ATOM 546 CA SER A 37 -1.096 -11.857 -2.046 1.00 0.00 C ATOM 547 C SER A 37 -2.370 -12.416 -1.397 1.00 0.00 C ATOM 548 O SER A 37 -2.575 -13.626 -1.456 1.00 0.00 O ATOM 549 CB SER A 37 0.102 -12.233 -1.171 1.00 0.00 C ATOM 550 OG SER A 37 1.294 -11.702 -1.716 1.00 0.00 O ATOM 0 H SER A 37 -0.364 -9.913 -1.801 1.00 0.00 H new ATOM 0 HA SER A 37 -1.034 -12.309 -3.036 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.044 -11.853 -0.160 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.180 -13.318 -1.096 1.00 0.00 H new ATOM 0 HG SER A 37 1.623 -10.979 -1.141 1.00 0.00 H new ATOM 556 N ILE A 38 -3.232 -11.570 -0.816 1.00 0.00 N ATOM 557 CA ILE A 38 -4.562 -11.929 -0.320 1.00 0.00 C ATOM 558 C ILE A 38 -5.685 -11.140 -1.023 1.00 0.00 C ATOM 559 O ILE A 38 -6.853 -11.307 -0.684 1.00 0.00 O ATOM 560 CB ILE A 38 -4.609 -11.788 1.217 1.00 0.00 C ATOM 561 CG1 ILE A 38 -4.272 -10.364 1.708 1.00 0.00 C ATOM 562 CG2 ILE A 38 -3.700 -12.839 1.881 1.00 0.00 C ATOM 563 CD1 ILE A 38 -4.622 -10.117 3.180 1.00 0.00 C ATOM 0 H ILE A 38 -3.012 -10.584 -0.675 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.746 -12.974 -0.567 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.640 -11.971 1.519 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.207 -10.182 1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.806 -9.641 1.091 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.744 -12.726 2.964 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.038 -13.838 1.606 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.673 -12.698 1.543 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.356 -9.095 3.451 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.691 -10.265 3.330 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.068 -10.815 3.808 1.00 0.00 H new ATOM 575 N GLY A 39 -5.349 -10.280 -1.994 1.00 0.00 N ATOM 576 CA GLY A 39 -6.284 -9.508 -2.817 1.00 0.00 C ATOM 577 C GLY A 39 -6.847 -8.246 -2.156 1.00 0.00 C ATOM 578 O GLY A 39 -7.567 -7.494 -2.808 1.00 0.00 O ATOM 0 H GLY A 39 -4.375 -10.097 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.779 -9.221 -3.740 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.116 -10.154 -3.096 1.00 0.00 H new ATOM 582 N TYR A 40 -6.522 -7.987 -0.885 1.00 0.00 N ATOM 583 CA TYR A 40 -7.127 -6.887 -0.130 1.00 0.00 C ATOM 584 C TYR A 40 -6.430 -5.552 -0.405 1.00 0.00 C ATOM 585 O TYR A 40 -5.202 -5.489 -0.488 1.00 0.00 O ATOM 586 CB TYR A 40 -7.099 -7.172 1.380 1.00 0.00 C ATOM 587 CG TYR A 40 -8.186 -8.113 1.861 1.00 0.00 C ATOM 588 CD1 TYR A 40 -8.018 -9.508 1.791 1.00 0.00 C ATOM 589 CD2 TYR A 40 -9.377 -7.580 2.389 1.00 0.00 C ATOM 590 CE1 TYR A 40 -9.023 -10.375 2.258 1.00 0.00 C ATOM 591 CE2 TYR A 40 -10.386 -8.441 2.851 1.00 0.00 C ATOM 592 CZ TYR A 40 -10.212 -9.840 2.800 1.00 0.00 C ATOM 593 OH TYR A 40 -11.196 -10.672 3.247 1.00 0.00 O ATOM 0 H TYR A 40 -5.839 -8.529 -0.356 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.161 -6.812 -0.465 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.128 -7.595 1.639 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.189 -6.228 1.917 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.109 -9.917 1.375 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -9.515 -6.510 2.439 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -8.886 -11.445 2.202 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -11.302 -8.029 3.248 1.00 0.00 H new ATOM 0 HH TYR A 40 -11.143 -10.746 4.223 1.00 0.00 H new ATOM 603 N CYS A 41 -7.220 -4.473 -0.447 1.00 0.00 N ATOM 604 CA CYS A 41 -6.740 -3.093 -0.501 1.00 0.00 C ATOM 605 C CYS A 41 -7.431 -2.203 0.530 1.00 0.00 C ATOM 606 O CYS A 41 -8.481 -2.540 1.082 1.00 0.00 O ATOM 607 CB CYS A 41 -6.932 -2.490 -1.900 1.00 0.00 C ATOM 608 SG CYS A 41 -6.229 -3.410 -3.294 1.00 0.00 S ATOM 0 H CYS A 41 -8.238 -4.541 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.676 -3.130 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.002 -2.374 -2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.498 -1.490 -1.901 1.00 0.00 H new ATOM 613 N TRP A 42 -6.826 -1.036 0.748 1.00 0.00 N ATOM 614 CA TRP A 42 -7.354 0.075 1.528 1.00 0.00 C ATOM 615 C TRP A 42 -6.748 1.388 1.018 1.00 0.00 C ATOM 616 O TRP A 42 -5.731 1.391 0.317 1.00 0.00 O ATOM 617 CB TRP A 42 -7.007 -0.140 3.005 1.00 0.00 C ATOM 618 CG TRP A 42 -5.547 -0.321 3.290 1.00 0.00 C ATOM 619 CD1 TRP A 42 -4.669 0.672 3.553 1.00 0.00 C ATOM 620 CD2 TRP A 42 -4.771 -1.556 3.272 1.00 0.00 C ATOM 621 NE1 TRP A 42 -3.408 0.133 3.729 1.00 0.00 N ATOM 622 CE2 TRP A 42 -3.410 -1.229 3.532 1.00 0.00 C ATOM 623 CE3 TRP A 42 -5.073 -2.918 3.042 1.00 0.00 C ATOM 624 CZ2 TRP A 42 -2.395 -2.193 3.554 1.00 0.00 C ATOM 625 CZ3 TRP A 42 -4.062 -3.899 3.058 1.00 0.00 C ATOM 626 CH2 TRP A 42 -2.726 -3.538 3.316 1.00 0.00 C ATOM 0 H TRP A 42 -5.904 -0.833 0.363 1.00 0.00 H new ATOM 0 HA TRP A 42 -8.438 0.127 1.423 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.371 0.714 3.577 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -7.544 -1.017 3.365 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -4.914 1.722 3.616 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.580 0.676 3.974 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -6.095 -3.211 2.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.372 -1.907 3.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -4.313 -4.933 2.871 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.955 -4.295 3.331 1.00 0.00 H new ATOM 637 N CYS A 43 -7.338 2.515 1.411 1.00 0.00 N ATOM 638 CA CYS A 43 -6.739 3.830 1.192 1.00 0.00 C ATOM 639 C CYS A 43 -5.848 4.210 2.377 1.00 0.00 C ATOM 640 O CYS A 43 -6.097 3.774 3.504 1.00 0.00 O ATOM 641 CB CYS A 43 -7.813 4.903 0.983 1.00 0.00 C ATOM 642 SG CYS A 43 -8.974 4.617 -0.377 1.00 0.00 S ATOM 0 H CYS A 43 -8.239 2.543 1.887 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.132 3.774 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.384 5.001 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.315 5.858 0.814 1.00 0.00 H new ATOM 647 N VAL A 44 -4.848 5.066 2.146 1.00 0.00 N ATOM 648 CA VAL A 44 -3.940 5.569 3.191 1.00 0.00 C ATOM 649 C VAL A 44 -3.799 7.092 3.182 1.00 0.00 C ATOM 650 O VAL A 44 -4.055 7.749 2.173 1.00 0.00 O ATOM 651 CB VAL A 44 -2.531 4.945 3.097 1.00 0.00 C ATOM 652 CG1 VAL A 44 -2.558 3.433 3.330 1.00 0.00 C ATOM 653 CG2 VAL A 44 -1.821 5.254 1.773 1.00 0.00 C ATOM 0 H VAL A 44 -4.641 5.436 1.218 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.409 5.267 4.128 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.957 5.415 3.896 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.546 3.035 3.255 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.957 3.225 4.323 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.190 2.960 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.836 4.787 1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.410 4.862 0.944 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.711 6.333 1.662 1.00 0.00 H new ATOM 663 N PHE A 45 -3.343 7.629 4.316 1.00 0.00 N ATOM 664 CA PHE A 45 -2.888 9.010 4.484 1.00 0.00 C ATOM 665 C PHE A 45 -1.365 9.124 4.206 1.00 0.00 C ATOM 666 O PHE A 45 -0.687 8.092 4.166 1.00 0.00 O ATOM 667 CB PHE A 45 -3.259 9.465 5.905 1.00 0.00 C ATOM 668 CG PHE A 45 -4.755 9.570 6.148 1.00 0.00 C ATOM 669 CD1 PHE A 45 -5.516 10.519 5.437 1.00 0.00 C ATOM 670 CD2 PHE A 45 -5.391 8.736 7.088 1.00 0.00 C ATOM 671 CE1 PHE A 45 -6.898 10.638 5.670 1.00 0.00 C ATOM 672 CE2 PHE A 45 -6.769 8.862 7.331 1.00 0.00 C ATOM 673 CZ PHE A 45 -7.524 9.813 6.621 1.00 0.00 C ATOM 0 H PHE A 45 -3.278 7.089 5.179 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.378 9.666 3.764 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.833 8.764 6.623 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.801 10.435 6.096 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.036 11.158 4.710 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.816 7.996 7.625 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.478 11.363 5.118 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.249 8.229 8.063 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.584 9.909 6.806 1.00 0.00 H new ATOM 683 N PRO A 46 -0.787 10.341 4.051 1.00 0.00 N ATOM 684 CA PRO A 46 0.597 10.565 3.585 1.00 0.00 C ATOM 685 C PRO A 46 1.757 9.946 4.391 1.00 0.00 C ATOM 686 O PRO A 46 2.909 10.082 3.984 1.00 0.00 O ATOM 687 CB PRO A 46 0.767 12.086 3.519 1.00 0.00 C ATOM 688 CG PRO A 46 -0.643 12.578 3.226 1.00 0.00 C ATOM 689 CD PRO A 46 -1.497 11.618 4.049 1.00 0.00 C ATOM 0 HA PRO A 46 0.685 10.039 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.148 12.490 4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.467 12.380 2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.785 13.614 3.533 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.880 12.525 2.163 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.632 11.990 5.065 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -2.491 11.510 3.614 1.00 0.00 H new ATOM 697 N ASN A 47 1.488 9.264 5.509 1.00 0.00 N ATOM 698 CA ASN A 47 2.440 8.503 6.310 1.00 0.00 C ATOM 699 C ASN A 47 2.210 6.975 6.257 1.00 0.00 C ATOM 700 O ASN A 47 2.905 6.237 6.953 1.00 0.00 O ATOM 701 CB ASN A 47 2.409 9.038 7.752 1.00 0.00 C ATOM 702 CG ASN A 47 1.176 8.578 8.519 1.00 0.00 C ATOM 703 OD1 ASN A 47 0.116 8.313 7.956 1.00 0.00 O ATOM 704 ND2 ASN A 47 1.278 8.427 9.824 1.00 0.00 N ATOM 0 H ASN A 47 0.545 9.229 5.897 1.00 0.00 H new ATOM 0 HA ASN A 47 3.432 8.646 5.883 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.304 8.707 8.278 1.00 0.00 H new ATOM 0 HB3 ASN A 47 2.435 10.128 7.732 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.479 8.091 10.363 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.156 8.646 10.296 1.00 0.00 H new ATOM 711 N GLY A 48 1.229 6.505 5.474 1.00 0.00 N ATOM 712 CA GLY A 48 0.843 5.098 5.357 1.00 0.00 C ATOM 713 C GLY A 48 -0.331 4.687 6.256 1.00 0.00 C ATOM 714 O GLY A 48 -0.697 3.514 6.254 1.00 0.00 O ATOM 0 H GLY A 48 0.665 7.118 4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.581 4.891 4.320 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.705 4.476 5.598 1.00 0.00 H new ATOM 718 N THR A 49 -0.929 5.617 7.018 1.00 0.00 N ATOM 719 CA THR A 49 -2.053 5.324 7.924 1.00 0.00 C ATOM 720 C THR A 49 -3.289 4.936 7.118 1.00 0.00 C ATOM 721 O THR A 49 -3.860 5.774 6.424 1.00 0.00 O ATOM 722 CB THR A 49 -2.403 6.501 8.851 1.00 0.00 C ATOM 723 OG1 THR A 49 -1.264 6.934 9.548 1.00 0.00 O ATOM 724 CG2 THR A 49 -3.451 6.127 9.902 1.00 0.00 C ATOM 0 H THR A 49 -0.646 6.597 7.023 1.00 0.00 H new ATOM 0 HA THR A 49 -1.732 4.495 8.555 1.00 0.00 H new ATOM 0 HB THR A 49 -2.798 7.283 8.203 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.921 7.755 9.137 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.662 6.993 10.530 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.367 5.808 9.405 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.072 5.314 10.521 1.00 0.00 H new ATOM 732 N GLU A 50 -3.691 3.668 7.214 1.00 0.00 N ATOM 733 CA GLU A 50 -4.908 3.111 6.623 1.00 0.00 C ATOM 734 C GLU A 50 -6.182 3.852 7.058 1.00 0.00 C ATOM 735 O GLU A 50 -6.358 4.155 8.236 1.00 0.00 O ATOM 736 CB GLU A 50 -4.967 1.620 7.006 1.00 0.00 C ATOM 737 CG GLU A 50 -6.286 0.923 6.634 1.00 0.00 C ATOM 738 CD GLU A 50 -6.218 -0.606 6.742 1.00 0.00 C ATOM 739 OE1 GLU A 50 -5.333 -1.111 7.467 1.00 0.00 O ATOM 740 OE2 GLU A 50 -7.084 -1.250 6.111 1.00 0.00 O ATOM 0 H GLU A 50 -3.153 2.971 7.729 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.867 3.232 5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.144 1.099 6.518 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.811 1.526 8.081 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.079 1.291 7.285 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.558 1.196 5.614 1.00 0.00 H new ATOM 747 N VAL A 51 -7.095 4.079 6.104 1.00 0.00 N ATOM 748 CA VAL A 51 -8.468 4.556 6.320 1.00 0.00 C ATOM 749 C VAL A 51 -9.328 3.314 6.635 1.00 0.00 C ATOM 750 O VAL A 51 -9.735 2.610 5.698 1.00 0.00 O ATOM 751 CB VAL A 51 -8.981 5.323 5.082 1.00 0.00 C ATOM 752 CG1 VAL A 51 -10.390 5.878 5.332 1.00 0.00 C ATOM 753 CG2 VAL A 51 -8.068 6.505 4.726 1.00 0.00 C ATOM 0 H VAL A 51 -6.888 3.929 5.117 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.518 5.261 7.150 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.991 4.609 4.258 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -10.732 6.415 4.447 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.073 5.055 5.544 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -10.367 6.559 6.183 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.463 7.019 3.850 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.027 7.199 5.566 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.065 6.138 4.510 1.00 0.00 H new ATOM 763 N PRO A 52 -9.645 3.026 7.920 1.00 0.00 N ATOM 764 CA PRO A 52 -10.216 1.754 8.396 1.00 0.00 C ATOM 765 C PRO A 52 -11.681 1.468 8.040 1.00 0.00 C ATOM 766 O PRO A 52 -12.325 0.601 8.626 1.00 0.00 O ATOM 767 CB PRO A 52 -9.980 1.772 9.912 1.00 0.00 C ATOM 768 CG PRO A 52 -10.181 3.247 10.243 1.00 0.00 C ATOM 769 CD PRO A 52 -9.515 3.938 9.055 1.00 0.00 C ATOM 0 HA PRO A 52 -9.722 0.931 7.879 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.686 1.134 10.443 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -8.980 1.427 10.174 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -11.237 3.506 10.325 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -9.712 3.520 11.188 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.995 4.893 8.842 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.466 4.148 9.266 1.00 0.00 H new ATOM 777 N ASN A 53 -12.181 2.166 7.031 1.00 0.00 N ATOM 778 CA ASN A 53 -13.485 1.992 6.412 1.00 0.00 C ATOM 779 C ASN A 53 -13.399 1.740 4.899 1.00 0.00 C ATOM 780 O ASN A 53 -14.418 1.511 4.257 1.00 0.00 O ATOM 781 CB ASN A 53 -14.381 3.192 6.765 1.00 0.00 C ATOM 782 CG ASN A 53 -14.454 3.451 8.263 1.00 0.00 C ATOM 783 OD1 ASN A 53 -13.781 4.320 8.795 1.00 0.00 O ATOM 784 ND2 ASN A 53 -15.259 2.701 8.987 1.00 0.00 N ATOM 0 H ASN A 53 -11.650 2.919 6.594 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.940 1.088 6.817 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -14.002 4.083 6.265 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -15.386 3.015 6.382 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -15.321 2.845 9.995 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -15.820 1.976 8.540 1.00 0.00 H new ATOM 791 N THR A 54 -12.181 1.737 4.342 1.00 0.00 N ATOM 792 CA THR A 54 -11.911 1.389 2.940 1.00 0.00 C ATOM 793 C THR A 54 -11.489 -0.064 2.762 1.00 0.00 C ATOM 794 O THR A 54 -11.522 -0.553 1.638 1.00 0.00 O ATOM 795 CB THR A 54 -10.817 2.283 2.339 1.00 0.00 C ATOM 796 OG1 THR A 54 -9.611 2.200 3.080 1.00 0.00 O ATOM 797 CG2 THR A 54 -11.292 3.738 2.308 1.00 0.00 C ATOM 0 H THR A 54 -11.339 1.981 4.863 1.00 0.00 H new ATOM 0 HA THR A 54 -12.855 1.547 2.418 1.00 0.00 H new ATOM 0 HB THR A 54 -10.622 1.932 1.326 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.734 2.627 3.953 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.511 4.367 1.880 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.193 3.814 1.699 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.511 4.071 3.323 1.00 0.00 H new ATOM 805 N ARG A 55 -11.112 -0.758 3.848 1.00 0.00 N ATOM 806 CA ARG A 55 -10.544 -2.110 3.812 1.00 0.00 C ATOM 807 C ARG A 55 -11.482 -3.050 3.041 1.00 0.00 C ATOM 808 O ARG A 55 -12.591 -3.336 3.503 1.00 0.00 O ATOM 809 CB ARG A 55 -10.235 -2.575 5.251 1.00 0.00 C ATOM 810 CG ARG A 55 -9.514 -3.942 5.339 1.00 0.00 C ATOM 811 CD ARG A 55 -10.358 -5.063 5.977 1.00 0.00 C ATOM 812 NE ARG A 55 -11.639 -5.190 5.282 1.00 0.00 N ATOM 813 CZ ARG A 55 -12.397 -6.237 5.029 1.00 0.00 C ATOM 814 NH1 ARG A 55 -12.193 -7.423 5.545 1.00 0.00 N ATOM 815 NH2 ARG A 55 -13.393 -6.073 4.195 1.00 0.00 N ATOM 0 H ARG A 55 -11.196 -0.385 4.794 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.597 -2.120 3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.618 -1.820 5.739 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.169 -2.634 5.810 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.220 -4.250 4.336 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.597 -3.820 5.916 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.816 -6.007 5.931 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -10.528 -4.845 7.031 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.013 -4.309 4.930 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.411 -7.574 6.182 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.816 -8.195 5.310 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.557 -5.161 3.769 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -14.005 -6.858 3.971 1.00 0.00 H new ATOM 829 N SER A 56 -11.063 -3.513 1.860 1.00 0.00 N ATOM 830 CA SER A 56 -11.911 -4.308 0.970 1.00 0.00 C ATOM 831 C SER A 56 -11.113 -5.323 0.150 1.00 0.00 C ATOM 832 O SER A 56 -9.890 -5.255 0.066 1.00 0.00 O ATOM 833 CB SER A 56 -12.707 -3.367 0.059 1.00 0.00 C ATOM 834 OG SER A 56 -13.713 -4.095 -0.619 1.00 0.00 O ATOM 0 H SER A 56 -10.125 -3.347 1.495 1.00 0.00 H new ATOM 0 HA SER A 56 -12.597 -4.890 1.586 1.00 0.00 H new ATOM 0 HB2 SER A 56 -13.158 -2.569 0.649 1.00 0.00 H new ATOM 0 HB3 SER A 56 -12.040 -2.893 -0.661 1.00 0.00 H new ATOM 0 HG SER A 56 -14.220 -3.489 -1.199 1.00 0.00 H new ATOM 840 N ARG A 57 -11.838 -6.253 -0.482 1.00 0.00 N ATOM 841 CA ARG A 57 -11.371 -7.432 -1.225 1.00 0.00 C ATOM 842 C ARG A 57 -10.829 -7.101 -2.632 1.00 0.00 C ATOM 843 O ARG A 57 -10.630 -7.997 -3.448 1.00 0.00 O ATOM 844 CB ARG A 57 -12.520 -8.467 -1.275 1.00 0.00 C ATOM 845 CG ARG A 57 -12.746 -9.206 0.057 1.00 0.00 C ATOM 846 CD ARG A 57 -13.581 -8.457 1.107 1.00 0.00 C ATOM 847 NE ARG A 57 -13.517 -9.159 2.397 1.00 0.00 N ATOM 848 CZ ARG A 57 -14.276 -8.988 3.464 1.00 0.00 C ATOM 849 NH1 ARG A 57 -15.313 -8.183 3.449 1.00 0.00 N ATOM 850 NH2 ARG A 57 -13.974 -9.624 4.573 1.00 0.00 N ATOM 0 H ARG A 57 -12.856 -6.196 -0.488 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.515 -7.852 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -13.442 -7.960 -1.560 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -12.305 -9.198 -2.054 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -13.234 -10.157 -0.156 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -11.773 -9.437 0.492 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -13.209 -7.438 1.219 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -14.617 -8.384 0.775 1.00 0.00 H new ATOM 0 HE ARG A 57 -12.791 -9.871 2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -15.549 -7.671 2.599 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -15.883 -8.069 4.287 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -13.162 -10.241 4.602 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -14.552 -9.501 5.405 1.00 0.00 H new ATOM 864 N GLY A 58 -10.610 -5.816 -2.921 1.00 0.00 N ATOM 865 CA GLY A 58 -10.010 -5.329 -4.159 1.00 0.00 C ATOM 866 C GLY A 58 -9.792 -3.815 -4.155 1.00 0.00 C ATOM 867 O GLY A 58 -10.158 -3.122 -3.201 1.00 0.00 O ATOM 0 H GLY A 58 -10.854 -5.064 -2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -9.054 -5.829 -4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.651 -5.597 -4.999 1.00 0.00 H new ATOM 871 N HIS A 59 -9.186 -3.323 -5.242 1.00 0.00 N ATOM 872 CA HIS A 59 -8.818 -1.924 -5.480 1.00 0.00 C ATOM 873 C HIS A 59 -10.016 -0.959 -5.409 1.00 0.00 C ATOM 874 O HIS A 59 -11.163 -1.350 -5.627 1.00 0.00 O ATOM 875 CB HIS A 59 -8.153 -1.815 -6.866 1.00 0.00 C ATOM 876 CG HIS A 59 -7.022 -2.787 -7.110 1.00 0.00 C ATOM 877 ND1 HIS A 59 -7.139 -4.035 -7.687 1.00 0.00 N ATOM 878 CD2 HIS A 59 -5.694 -2.584 -6.841 1.00 0.00 C ATOM 879 CE1 HIS A 59 -5.908 -4.573 -7.732 1.00 0.00 C ATOM 880 NE2 HIS A 59 -4.999 -3.728 -7.231 1.00 0.00 N ATOM 0 H HIS A 59 -8.925 -3.925 -6.023 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.132 -1.629 -4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -8.915 -1.968 -7.631 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -7.774 -0.801 -6.992 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -5.262 -1.696 -6.404 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -5.683 -5.555 -8.120 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -3.995 -3.889 -7.150 1.00 0.00 H new ATOM 888 N HIS A 60 -9.736 0.326 -5.160 1.00 0.00 N ATOM 889 CA HIS A 60 -10.737 1.395 -5.134 1.00 0.00 C ATOM 890 C HIS A 60 -10.112 2.774 -5.437 1.00 0.00 C ATOM 891 O HIS A 60 -8.891 2.933 -5.464 1.00 0.00 O ATOM 892 CB HIS A 60 -11.545 1.340 -3.820 1.00 0.00 C ATOM 893 CG HIS A 60 -10.835 0.769 -2.613 1.00 0.00 C ATOM 894 ND1 HIS A 60 -11.044 -0.470 -2.050 1.00 0.00 N ATOM 895 CD2 HIS A 60 -9.861 1.379 -1.880 1.00 0.00 C ATOM 896 CE1 HIS A 60 -10.248 -0.560 -0.970 1.00 0.00 C ATOM 897 NE2 HIS A 60 -9.496 0.537 -0.839 1.00 0.00 N ATOM 0 H HIS A 60 -8.790 0.656 -4.968 1.00 0.00 H new ATOM 0 HA HIS A 60 -11.452 1.233 -5.941 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -11.870 2.352 -3.577 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -12.444 0.750 -3.997 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -11.685 -1.187 -2.390 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.443 2.355 -2.077 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -10.220 -1.405 -0.298 1.00 0.00 H new ATOM 905 N ASN A 61 -10.957 3.783 -5.682 1.00 0.00 N ATOM 906 CA ASN A 61 -10.592 5.090 -6.216 1.00 0.00 C ATOM 907 C ASN A 61 -10.200 6.070 -5.104 1.00 0.00 C ATOM 908 O ASN A 61 -10.893 7.055 -4.847 1.00 0.00 O ATOM 909 CB ASN A 61 -11.740 5.613 -7.101 1.00 0.00 C ATOM 910 CG ASN A 61 -12.039 4.699 -8.281 1.00 0.00 C ATOM 911 OD1 ASN A 61 -11.151 4.197 -8.951 1.00 0.00 O ATOM 912 ND2 ASN A 61 -13.299 4.447 -8.571 1.00 0.00 N ATOM 0 H ASN A 61 -11.958 3.701 -5.503 1.00 0.00 H new ATOM 0 HA ASN A 61 -9.702 4.991 -6.838 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -12.639 5.722 -6.495 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -11.484 6.605 -7.472 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -13.530 3.834 -9.353 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -14.044 4.865 -8.013 1.00 0.00 H new ATOM 919 N CYS A 62 -9.094 5.775 -4.422 1.00 0.00 N ATOM 920 CA CYS A 62 -8.600 6.615 -3.334 1.00 0.00 C ATOM 921 C CYS A 62 -8.119 7.999 -3.808 1.00 0.00 C ATOM 922 O CYS A 62 -7.773 8.201 -4.973 1.00 0.00 O ATOM 923 CB CYS A 62 -7.424 5.916 -2.653 1.00 0.00 C ATOM 924 SG CYS A 62 -7.773 4.294 -1.975 1.00 0.00 S ATOM 0 H CYS A 62 -8.519 4.953 -4.607 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.436 6.765 -2.651 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.613 5.821 -3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.061 6.556 -1.849 1.00 0.00 H new ATOM 929 N SER A 63 -8.020 8.959 -2.881 1.00 0.00 N ATOM 930 CA SER A 63 -7.368 10.263 -3.087 1.00 0.00 C ATOM 931 C SER A 63 -6.910 10.949 -1.791 1.00 0.00 C ATOM 932 O SER A 63 -6.634 12.143 -1.761 1.00 0.00 O ATOM 933 CB SER A 63 -8.244 11.190 -3.945 1.00 0.00 C ATOM 934 OG SER A 63 -8.301 10.704 -5.272 1.00 0.00 O ATOM 0 H SER A 63 -8.400 8.850 -1.941 1.00 0.00 H new ATOM 0 HA SER A 63 -6.449 10.052 -3.634 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.248 11.247 -3.526 1.00 0.00 H new ATOM 0 HB3 SER A 63 -7.837 12.201 -3.936 1.00 0.00 H new ATOM 0 HG SER A 63 -7.762 9.889 -5.345 1.00 0.00 H new ATOM 940 N GLU A 64 -6.780 10.182 -0.710 1.00 0.00 N ATOM 941 CA GLU A 64 -6.432 10.638 0.645 1.00 0.00 C ATOM 942 C GLU A 64 -4.932 10.944 0.833 1.00 0.00 C ATOM 943 O GLU A 64 -4.396 10.865 1.938 1.00 0.00 O ATOM 944 CB GLU A 64 -6.950 9.625 1.694 1.00 0.00 C ATOM 945 CG GLU A 64 -8.483 9.471 1.718 1.00 0.00 C ATOM 946 CD GLU A 64 -8.989 8.240 0.957 1.00 0.00 C ATOM 947 OE1 GLU A 64 -8.630 8.099 -0.235 1.00 0.00 O ATOM 948 OE2 GLU A 64 -9.733 7.450 1.579 1.00 0.00 O ATOM 0 H GLU A 64 -6.921 9.173 -0.752 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.933 11.594 0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.501 8.652 1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -6.612 9.937 2.682 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -8.817 9.410 2.754 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -8.936 10.365 1.289 1.00 0.00 H new ATOM 955 N SER A 65 -4.220 11.275 -0.244 1.00 0.00 N ATOM 956 CA SER A 65 -2.795 11.643 -0.246 1.00 0.00 C ATOM 957 C SER A 65 -2.399 12.352 -1.543 1.00 0.00 C ATOM 958 O SER A 65 -2.983 12.111 -2.599 1.00 0.00 O ATOM 959 CB SER A 65 -1.913 10.405 -0.047 1.00 0.00 C ATOM 960 OG SER A 65 -2.080 9.912 1.261 1.00 0.00 O ATOM 0 H SER A 65 -4.631 11.297 -1.177 1.00 0.00 H new ATOM 0 HA SER A 65 -2.640 12.332 0.584 1.00 0.00 H new ATOM 0 HB2 SER A 65 -2.178 9.636 -0.773 1.00 0.00 H new ATOM 0 HB3 SER A 65 -0.867 10.659 -0.220 1.00 0.00 H new ATOM 0 HG SER A 65 -2.749 10.452 1.731 1.00 0.00 H new TER 966 SER A 65