USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 469 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 35 SER OG : rot -5:sc= 0.552 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -164:sc= 0.515! (180deg=0.31!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -4.27! C(o=-4.3!,f=-7.7!) USER MOD Single : A 11 ASN : amide:sc= -0.0129 X(o=-0.013,f=-0.00034) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 86:sc= 0.885 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -7.09! C(o=-7.1!,f=-2.3!) USER MOD Single : A 29 THR OG1 : rot 33:sc= 0.0605 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -2.46 K(o=-2.5,f=-7.7!) USER MOD Single : A 34 LYS NZ :NH3+ 169:sc= -1.5 (180deg=-1.54!) USER MOD Single : A 39 GLN : amide:sc= -4.91! C(o=-4.9!,f=-1.9!) USER MOD Single : A 43 THR OG1 : rot -89:sc= -0.619! USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -3.17 K(o=-3.2,f=-0.81) USER MOD Single : A 56 ASN : amide:sc= -0.558 K(o=-0.56,f=-1.8!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.115 10.870 4.157 1.00 0.00 N ATOM 2 CA ALA A 1 -4.806 9.607 3.772 1.00 0.00 C ATOM 3 C ALA A 1 -4.058 8.414 4.370 1.00 0.00 C ATOM 4 O ALA A 1 -2.872 8.478 4.621 1.00 0.00 O ATOM 5 CB ALA A 1 -4.827 9.483 2.248 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.750 11.677 3.992 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.857 10.832 5.164 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.255 10.984 3.584 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.828 9.622 4.150 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.332 8.560 1.965 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.359 10.333 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.805 9.468 1.870 1.00 0.00 H new ATOM 13 N ARG A 2 -4.746 7.326 4.600 1.00 0.00 N ATOM 14 CA ARG A 2 -4.077 6.125 5.181 1.00 0.00 C ATOM 15 C ARG A 2 -4.373 4.900 4.312 1.00 0.00 C ATOM 16 O ARG A 2 -5.494 4.670 3.906 1.00 0.00 O ATOM 17 CB ARG A 2 -4.611 5.880 6.597 1.00 0.00 C ATOM 18 CG ARG A 2 -3.895 4.674 7.215 1.00 0.00 C ATOM 19 CD ARG A 2 -4.500 4.359 8.584 1.00 0.00 C ATOM 20 NE ARG A 2 -4.230 5.485 9.523 1.00 0.00 N ATOM 21 CZ ARG A 2 -4.643 5.415 10.759 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.306 4.367 11.166 1.00 0.00 N ATOM 23 NH2 ARG A 2 -4.396 6.392 11.588 1.00 0.00 N ATOM 0 H ARG A 2 -5.742 7.218 4.410 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.001 6.294 5.217 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.454 6.765 7.214 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.686 5.701 6.565 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.987 3.809 6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.830 4.884 7.317 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.574 4.201 8.490 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.075 3.435 8.977 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.723 6.309 9.200 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.501 3.604 10.518 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.629 4.311 12.132 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.879 7.212 11.270 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.720 6.336 12.554 1.00 0.00 H new ATOM 37 N ASP A 3 -3.374 4.107 4.035 1.00 0.00 N ATOM 38 CA ASP A 3 -3.594 2.891 3.206 1.00 0.00 C ATOM 39 C ASP A 3 -3.797 1.690 4.132 1.00 0.00 C ATOM 40 O ASP A 3 -3.211 1.615 5.194 1.00 0.00 O ATOM 41 CB ASP A 3 -2.376 2.650 2.312 1.00 0.00 C ATOM 42 CG ASP A 3 -2.234 3.805 1.320 1.00 0.00 C ATOM 43 OD1 ASP A 3 -3.184 4.558 1.178 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.179 3.918 0.719 1.00 0.00 O ATOM 0 H ASP A 3 -2.414 4.250 4.348 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.475 3.027 2.578 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.476 2.567 2.921 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.486 1.708 1.776 1.00 0.00 H new ATOM 49 N ALA A 4 -4.626 0.758 3.748 1.00 0.00 N ATOM 50 CA ALA A 4 -4.871 -0.427 4.619 1.00 0.00 C ATOM 51 C ALA A 4 -4.153 -1.653 4.051 1.00 0.00 C ATOM 52 O ALA A 4 -3.066 -1.998 4.469 1.00 0.00 O ATOM 53 CB ALA A 4 -6.373 -0.705 4.686 1.00 0.00 C ATOM 0 H ALA A 4 -5.144 0.766 2.869 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.489 -0.221 5.619 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.555 -1.571 5.322 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.886 0.163 5.100 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.751 -0.906 3.684 1.00 0.00 H new ATOM 59 N TYR A 5 -4.759 -2.319 3.108 1.00 0.00 N ATOM 60 CA TYR A 5 -4.118 -3.529 2.520 1.00 0.00 C ATOM 61 C TYR A 5 -3.482 -3.169 1.176 1.00 0.00 C ATOM 62 O TYR A 5 -3.115 -4.034 0.405 1.00 0.00 O ATOM 63 CB TYR A 5 -5.179 -4.611 2.309 1.00 0.00 C ATOM 64 CG TYR A 5 -5.810 -4.964 3.635 1.00 0.00 C ATOM 65 CD1 TYR A 5 -5.179 -5.874 4.491 1.00 0.00 C ATOM 66 CD2 TYR A 5 -7.027 -4.381 4.008 1.00 0.00 C ATOM 67 CE1 TYR A 5 -5.764 -6.202 5.719 1.00 0.00 C ATOM 68 CE2 TYR A 5 -7.613 -4.709 5.237 1.00 0.00 C ATOM 69 CZ TYR A 5 -6.982 -5.620 6.093 1.00 0.00 C ATOM 70 OH TYR A 5 -7.559 -5.942 7.303 1.00 0.00 O ATOM 0 H TYR A 5 -5.670 -2.078 2.719 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.348 -3.899 3.197 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.941 -4.257 1.614 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.727 -5.496 1.862 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.240 -6.323 4.203 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.514 -3.678 3.348 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.276 -6.904 6.379 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.552 -4.259 5.525 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.400 -5.449 7.406 1.00 0.00 H new ATOM 80 N ILE A 6 -3.357 -1.901 0.889 1.00 0.00 N ATOM 81 CA ILE A 6 -2.756 -1.478 -0.406 1.00 0.00 C ATOM 82 C ILE A 6 -1.530 -0.597 -0.151 1.00 0.00 C ATOM 83 O ILE A 6 -1.356 -0.053 0.920 1.00 0.00 O ATOM 84 CB ILE A 6 -3.798 -0.695 -1.212 1.00 0.00 C ATOM 85 CG1 ILE A 6 -4.140 0.615 -0.494 1.00 0.00 C ATOM 86 CG2 ILE A 6 -5.066 -1.537 -1.357 1.00 0.00 C ATOM 87 CD1 ILE A 6 -5.170 1.391 -1.319 1.00 0.00 C ATOM 0 H ILE A 6 -3.647 -1.137 1.500 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.445 -2.360 -0.967 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.390 -0.469 -2.197 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.536 0.406 0.500 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.240 1.214 -0.358 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.808 -0.981 -1.930 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.829 -2.466 -1.875 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.466 -1.765 -0.369 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.415 2.324 -0.811 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.756 1.612 -2.303 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.073 0.791 -1.432 1.00 0.00 H new ATOM 99 N ALA A 7 -0.683 -0.452 -1.135 1.00 0.00 N ATOM 100 CA ALA A 7 0.529 0.396 -0.969 1.00 0.00 C ATOM 101 C ALA A 7 0.597 1.394 -2.126 1.00 0.00 C ATOM 102 O ALA A 7 1.474 2.232 -2.186 1.00 0.00 O ATOM 103 CB ALA A 7 1.781 -0.484 -0.982 1.00 0.00 C ATOM 0 H ALA A 7 -0.781 -0.888 -2.052 1.00 0.00 H new ATOM 0 HA ALA A 7 0.477 0.929 -0.020 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.666 0.141 -0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.729 -1.203 -0.164 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.841 -1.017 -1.931 1.00 0.00 H new ATOM 109 N LYS A 8 -0.324 1.304 -3.045 1.00 0.00 N ATOM 110 CA LYS A 8 -0.324 2.233 -4.206 1.00 0.00 C ATOM 111 C LYS A 8 -1.527 3.180 -4.092 1.00 0.00 C ATOM 112 O LYS A 8 -2.527 2.848 -3.485 1.00 0.00 O ATOM 113 CB LYS A 8 -0.418 1.419 -5.504 1.00 0.00 C ATOM 114 CG LYS A 8 0.002 -0.033 -5.243 1.00 0.00 C ATOM 115 CD LYS A 8 1.454 -0.074 -4.761 1.00 0.00 C ATOM 116 CE LYS A 8 2.318 -0.774 -5.810 1.00 0.00 C ATOM 117 NZ LYS A 8 3.743 -0.755 -5.376 1.00 0.00 N ATOM 0 H LYS A 8 -1.082 0.621 -3.040 1.00 0.00 H new ATOM 0 HA LYS A 8 0.595 2.819 -4.216 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.438 1.448 -5.888 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.223 1.860 -6.267 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.652 -0.481 -4.495 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.105 -0.622 -6.154 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.820 0.938 -4.589 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.518 -0.602 -3.810 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.982 -1.802 -5.945 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.214 -0.275 -6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.330 -1.231 -6.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.060 0.230 -5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.835 -1.250 -4.466 1.00 0.00 H new ATOM 131 N PRO A 9 -1.428 4.357 -4.659 1.00 0.00 N ATOM 132 CA PRO A 9 -2.522 5.373 -4.609 1.00 0.00 C ATOM 133 C PRO A 9 -3.838 4.870 -5.208 1.00 0.00 C ATOM 134 O PRO A 9 -4.904 5.326 -4.845 1.00 0.00 O ATOM 135 CB PRO A 9 -1.986 6.558 -5.423 1.00 0.00 C ATOM 136 CG PRO A 9 -0.822 6.033 -6.199 1.00 0.00 C ATOM 137 CD PRO A 9 -0.267 4.850 -5.411 1.00 0.00 C ATOM 0 HA PRO A 9 -2.762 5.628 -3.577 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.753 6.952 -6.089 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.682 7.375 -4.769 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.131 5.722 -7.197 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.062 6.804 -6.326 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.137 4.083 -6.072 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.541 5.156 -4.746 1.00 0.00 H new ATOM 145 N HIS A 10 -3.782 3.940 -6.119 1.00 0.00 N ATOM 146 CA HIS A 10 -5.043 3.431 -6.722 1.00 0.00 C ATOM 147 C HIS A 10 -4.905 1.939 -7.024 1.00 0.00 C ATOM 148 O HIS A 10 -5.878 1.250 -7.259 1.00 0.00 O ATOM 149 CB HIS A 10 -5.329 4.192 -8.017 1.00 0.00 C ATOM 150 CG HIS A 10 -6.754 3.952 -8.429 1.00 0.00 C ATOM 151 ND1 HIS A 10 -7.824 4.330 -7.631 1.00 0.00 N ATOM 152 CD2 HIS A 10 -7.304 3.377 -9.548 1.00 0.00 C ATOM 153 CE1 HIS A 10 -8.953 3.982 -8.274 1.00 0.00 C ATOM 154 NE2 HIS A 10 -8.690 3.398 -9.445 1.00 0.00 N ATOM 0 H HIS A 10 -2.924 3.513 -6.470 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.865 3.580 -6.022 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.155 5.258 -7.872 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.650 3.862 -8.804 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.746 2.971 -10.379 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.948 4.154 -7.891 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -9.365 3.042 -10.122 1.00 0.00 H new ATOM 163 N ASN A 11 -3.702 1.437 -7.019 1.00 0.00 N ATOM 164 CA ASN A 11 -3.495 -0.009 -7.305 1.00 0.00 C ATOM 165 C ASN A 11 -3.218 -0.744 -5.992 1.00 0.00 C ATOM 166 O ASN A 11 -2.842 -0.143 -5.005 1.00 0.00 O ATOM 167 CB ASN A 11 -2.308 -0.168 -8.257 1.00 0.00 C ATOM 168 CG ASN A 11 -2.581 0.615 -9.541 1.00 0.00 C ATOM 169 OD1 ASN A 11 -3.162 0.094 -10.473 1.00 0.00 O ATOM 170 ND2 ASN A 11 -2.193 1.859 -9.626 1.00 0.00 N ATOM 0 H ASN A 11 -2.852 1.967 -6.829 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.386 -0.431 -7.771 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.396 0.195 -7.783 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.150 -1.222 -8.487 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.377 2.394 -10.475 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.706 2.296 -8.844 1.00 0.00 H new ATOM 177 N CYS A 12 -3.415 -2.036 -5.965 1.00 0.00 N ATOM 178 CA CYS A 12 -3.174 -2.807 -4.710 1.00 0.00 C ATOM 179 C CYS A 12 -2.029 -3.799 -4.924 1.00 0.00 C ATOM 180 O CYS A 12 -1.549 -3.982 -6.024 1.00 0.00 O ATOM 181 CB CYS A 12 -4.444 -3.572 -4.333 1.00 0.00 C ATOM 182 SG CYS A 12 -5.831 -2.417 -4.215 1.00 0.00 S ATOM 0 H CYS A 12 -3.733 -2.591 -6.759 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.909 -2.117 -3.909 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.656 -4.337 -5.080 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.303 -4.086 -3.382 1.00 0.00 H new ATOM 187 N VAL A 13 -1.590 -4.442 -3.875 1.00 0.00 N ATOM 188 CA VAL A 13 -0.476 -5.423 -4.014 1.00 0.00 C ATOM 189 C VAL A 13 -1.053 -6.838 -4.072 1.00 0.00 C ATOM 190 O VAL A 13 -1.916 -7.201 -3.298 1.00 0.00 O ATOM 191 CB VAL A 13 0.462 -5.304 -2.812 1.00 0.00 C ATOM 192 CG1 VAL A 13 1.653 -6.246 -2.999 1.00 0.00 C ATOM 193 CG2 VAL A 13 0.966 -3.864 -2.699 1.00 0.00 C ATOM 0 H VAL A 13 -1.955 -4.330 -2.929 1.00 0.00 H new ATOM 0 HA VAL A 13 0.080 -5.217 -4.929 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.076 -5.574 -1.904 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.322 -6.161 -2.142 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.296 -7.273 -3.080 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.191 -5.976 -3.908 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.635 -3.779 -1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.504 -3.595 -3.608 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.119 -3.191 -2.566 1.00 0.00 H new ATOM 203 N TYR A 14 -0.583 -7.638 -4.988 1.00 0.00 N ATOM 204 CA TYR A 14 -1.102 -9.031 -5.102 1.00 0.00 C ATOM 205 C TYR A 14 -0.675 -9.835 -3.875 1.00 0.00 C ATOM 206 O TYR A 14 -1.406 -10.668 -3.378 1.00 0.00 O ATOM 207 CB TYR A 14 -0.542 -9.681 -6.371 1.00 0.00 C ATOM 208 CG TYR A 14 0.925 -9.985 -6.185 1.00 0.00 C ATOM 209 CD1 TYR A 14 1.879 -8.982 -6.395 1.00 0.00 C ATOM 210 CD2 TYR A 14 1.332 -11.269 -5.804 1.00 0.00 C ATOM 211 CE1 TYR A 14 3.239 -9.262 -6.224 1.00 0.00 C ATOM 212 CE2 TYR A 14 2.693 -11.550 -5.634 1.00 0.00 C ATOM 213 CZ TYR A 14 3.647 -10.547 -5.844 1.00 0.00 C ATOM 214 OH TYR A 14 4.988 -10.825 -5.676 1.00 0.00 O ATOM 0 H TYR A 14 0.139 -7.388 -5.664 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.190 -9.013 -5.158 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.088 -10.598 -6.592 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.680 -9.015 -7.223 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.565 -7.991 -6.689 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.596 -12.043 -5.641 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.974 -8.487 -6.385 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.007 -12.541 -5.341 1.00 0.00 H new ATOM 0 HH TYR A 14 5.097 -11.762 -5.411 1.00 0.00 H new ATOM 224 N GLU A 15 0.504 -9.585 -3.380 1.00 0.00 N ATOM 225 CA GLU A 15 0.986 -10.323 -2.180 1.00 0.00 C ATOM 226 C GLU A 15 2.324 -9.732 -1.740 1.00 0.00 C ATOM 227 O GLU A 15 3.368 -10.093 -2.247 1.00 0.00 O ATOM 228 CB GLU A 15 1.172 -11.803 -2.521 1.00 0.00 C ATOM 229 CG GLU A 15 1.494 -12.585 -1.246 1.00 0.00 C ATOM 230 CD GLU A 15 1.779 -14.045 -1.600 1.00 0.00 C ATOM 231 OE1 GLU A 15 1.739 -14.368 -2.777 1.00 0.00 O ATOM 232 OE2 GLU A 15 2.032 -14.817 -0.690 1.00 0.00 O ATOM 0 H GLU A 15 1.158 -8.898 -3.756 1.00 0.00 H new ATOM 0 HA GLU A 15 0.255 -10.231 -1.377 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.267 -12.197 -2.983 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.977 -11.922 -3.246 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.357 -12.146 -0.746 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.658 -12.525 -0.549 1.00 0.00 H new ATOM 239 N CYS A 16 2.306 -8.825 -0.805 1.00 0.00 N ATOM 240 CA CYS A 16 3.581 -8.216 -0.344 1.00 0.00 C ATOM 241 C CYS A 16 4.457 -9.299 0.285 1.00 0.00 C ATOM 242 O CYS A 16 4.138 -9.847 1.322 1.00 0.00 O ATOM 243 CB CYS A 16 3.286 -7.128 0.691 1.00 0.00 C ATOM 244 SG CYS A 16 4.375 -7.348 2.119 1.00 0.00 S ATOM 0 H CYS A 16 1.465 -8.480 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 16 4.102 -7.772 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.438 -6.142 0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.243 -7.181 1.003 1.00 0.00 H new ATOM 249 N PHE A 17 5.560 -9.617 -0.336 1.00 0.00 N ATOM 250 CA PHE A 17 6.453 -10.665 0.228 1.00 0.00 C ATOM 251 C PHE A 17 7.228 -10.074 1.407 1.00 0.00 C ATOM 252 O PHE A 17 6.807 -9.109 2.011 1.00 0.00 O ATOM 253 CB PHE A 17 7.426 -11.142 -0.856 1.00 0.00 C ATOM 254 CG PHE A 17 8.665 -10.276 -0.856 1.00 0.00 C ATOM 255 CD1 PHE A 17 8.610 -8.970 -1.360 1.00 0.00 C ATOM 256 CD2 PHE A 17 9.869 -10.780 -0.349 1.00 0.00 C ATOM 257 CE1 PHE A 17 9.759 -8.172 -1.358 1.00 0.00 C ATOM 258 CE2 PHE A 17 11.017 -9.979 -0.346 1.00 0.00 C ATOM 259 CZ PHE A 17 10.962 -8.676 -0.850 1.00 0.00 C ATOM 0 H PHE A 17 5.880 -9.196 -1.208 1.00 0.00 H new ATOM 0 HA PHE A 17 5.863 -11.515 0.572 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.699 -12.182 -0.679 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.944 -11.101 -1.833 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.681 -8.580 -1.750 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.912 -11.787 0.040 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.718 -7.166 -1.749 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.945 -10.368 0.046 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.848 -8.058 -0.847 1.00 0.00 H new ATOM 269 N ASP A 18 8.353 -10.639 1.744 1.00 0.00 N ATOM 270 CA ASP A 18 9.135 -10.093 2.887 1.00 0.00 C ATOM 271 C ASP A 18 9.546 -8.654 2.575 1.00 0.00 C ATOM 272 O ASP A 18 10.072 -8.364 1.520 1.00 0.00 O ATOM 273 CB ASP A 18 10.386 -10.947 3.104 1.00 0.00 C ATOM 274 CG ASP A 18 9.974 -12.349 3.559 1.00 0.00 C ATOM 275 OD1 ASP A 18 8.821 -12.519 3.918 1.00 0.00 O ATOM 276 OD2 ASP A 18 10.821 -13.228 3.539 1.00 0.00 O ATOM 0 H ASP A 18 8.763 -11.450 1.281 1.00 0.00 H new ATOM 0 HA ASP A 18 8.525 -10.111 3.790 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.963 -11.007 2.181 1.00 0.00 H new ATOM 0 HB3 ASP A 18 11.030 -10.485 3.852 1.00 0.00 H new ATOM 281 N ALA A 19 9.310 -7.752 3.490 1.00 0.00 N ATOM 282 CA ALA A 19 9.683 -6.327 3.255 1.00 0.00 C ATOM 283 C ALA A 19 10.834 -5.947 4.186 1.00 0.00 C ATOM 284 O ALA A 19 11.000 -4.798 4.546 1.00 0.00 O ATOM 285 CB ALA A 19 8.478 -5.430 3.543 1.00 0.00 C ATOM 0 H ALA A 19 8.874 -7.941 4.392 1.00 0.00 H new ATOM 0 HA ALA A 19 9.992 -6.196 2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.750 -4.389 3.371 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.655 -5.703 2.883 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.169 -5.558 4.580 1.00 0.00 H new ATOM 291 N PHE A 20 11.628 -6.902 4.585 1.00 0.00 N ATOM 292 CA PHE A 20 12.761 -6.592 5.498 1.00 0.00 C ATOM 293 C PHE A 20 13.635 -5.500 4.878 1.00 0.00 C ATOM 294 O PHE A 20 14.017 -4.553 5.535 1.00 0.00 O ATOM 295 CB PHE A 20 13.600 -7.853 5.716 1.00 0.00 C ATOM 296 CG PHE A 20 14.674 -7.574 6.740 1.00 0.00 C ATOM 297 CD1 PHE A 20 14.388 -7.693 8.104 1.00 0.00 C ATOM 298 CD2 PHE A 20 15.956 -7.195 6.323 1.00 0.00 C ATOM 299 CE1 PHE A 20 15.384 -7.435 9.054 1.00 0.00 C ATOM 300 CE2 PHE A 20 16.952 -6.937 7.273 1.00 0.00 C ATOM 301 CZ PHE A 20 16.665 -7.056 8.638 1.00 0.00 C ATOM 0 H PHE A 20 11.540 -7.883 4.318 1.00 0.00 H new ATOM 0 HA PHE A 20 12.370 -6.244 6.454 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.964 -8.671 6.054 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.052 -8.168 4.776 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.399 -7.984 8.425 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.176 -7.102 5.270 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.163 -7.529 10.107 1.00 0.00 H new ATOM 0 HE2 PHE A 20 17.942 -6.646 6.953 1.00 0.00 H new ATOM 0 HZ PHE A 20 17.433 -6.855 9.370 1.00 0.00 H new ATOM 311 N SER A 21 13.955 -5.620 3.618 1.00 0.00 N ATOM 312 CA SER A 21 14.804 -4.581 2.972 1.00 0.00 C ATOM 313 C SER A 21 14.074 -3.238 2.998 1.00 0.00 C ATOM 314 O SER A 21 14.620 -2.241 3.423 1.00 0.00 O ATOM 315 CB SER A 21 15.085 -4.980 1.522 1.00 0.00 C ATOM 316 OG SER A 21 15.651 -6.285 1.497 1.00 0.00 O ATOM 0 H SER A 21 13.667 -6.388 3.012 1.00 0.00 H new ATOM 0 HA SER A 21 15.746 -4.494 3.514 1.00 0.00 H new ATOM 0 HB2 SER A 21 14.163 -4.959 0.941 1.00 0.00 H new ATOM 0 HB3 SER A 21 15.768 -4.266 1.061 1.00 0.00 H new ATOM 0 HG SER A 21 15.831 -6.546 0.570 1.00 0.00 H new ATOM 322 N SER A 22 12.838 -3.222 2.558 1.00 0.00 N ATOM 323 CA SER A 22 12.028 -1.960 2.547 1.00 0.00 C ATOM 324 C SER A 22 11.016 -2.020 1.397 1.00 0.00 C ATOM 325 O SER A 22 10.691 -1.018 0.793 1.00 0.00 O ATOM 326 CB SER A 22 12.936 -0.741 2.346 1.00 0.00 C ATOM 327 OG SER A 22 13.424 -0.303 3.608 1.00 0.00 O ATOM 0 H SER A 22 12.348 -4.042 2.200 1.00 0.00 H new ATOM 0 HA SER A 22 11.512 -1.866 3.502 1.00 0.00 H new ATOM 0 HB2 SER A 22 13.768 -0.998 1.691 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.383 0.062 1.859 1.00 0.00 H new ATOM 0 HG SER A 22 14.232 -0.808 3.839 1.00 0.00 H new ATOM 333 N TYR A 23 10.518 -3.184 1.078 1.00 0.00 N ATOM 334 CA TYR A 23 9.538 -3.283 -0.042 1.00 0.00 C ATOM 335 C TYR A 23 8.325 -2.398 0.245 1.00 0.00 C ATOM 336 O TYR A 23 8.129 -1.372 -0.377 1.00 0.00 O ATOM 337 CB TYR A 23 9.076 -4.731 -0.197 1.00 0.00 C ATOM 338 CG TYR A 23 8.143 -4.827 -1.380 1.00 0.00 C ATOM 339 CD1 TYR A 23 8.658 -5.038 -2.664 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.763 -4.696 -1.192 1.00 0.00 C ATOM 341 CE1 TYR A 23 7.791 -5.121 -3.760 1.00 0.00 C ATOM 342 CE2 TYR A 23 5.895 -4.778 -2.287 1.00 0.00 C ATOM 343 CZ TYR A 23 6.410 -4.990 -3.572 1.00 0.00 C ATOM 344 OH TYR A 23 5.556 -5.071 -4.653 1.00 0.00 O ATOM 0 H TYR A 23 10.745 -4.065 1.540 1.00 0.00 H new ATOM 0 HA TYR A 23 10.020 -2.951 -0.961 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.935 -5.387 -0.341 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.570 -5.063 0.709 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.724 -5.137 -2.809 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.367 -4.531 -0.201 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.188 -5.286 -4.751 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.830 -4.678 -2.141 1.00 0.00 H new ATOM 0 HH TYR A 23 4.631 -4.960 -4.348 1.00 0.00 H new ATOM 354 N CYS A 24 7.508 -2.786 1.183 1.00 0.00 N ATOM 355 CA CYS A 24 6.308 -1.966 1.510 1.00 0.00 C ATOM 356 C CYS A 24 6.764 -0.593 1.999 1.00 0.00 C ATOM 357 O CYS A 24 6.305 0.435 1.532 1.00 0.00 O ATOM 358 CB CYS A 24 5.503 -2.663 2.607 1.00 0.00 C ATOM 359 SG CYS A 24 3.842 -1.947 2.691 1.00 0.00 S ATOM 0 H CYS A 24 7.619 -3.635 1.737 1.00 0.00 H new ATOM 0 HA CYS A 24 5.683 -1.850 0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.439 -3.732 2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.006 -2.552 3.567 1.00 0.00 H new ATOM 364 N ASN A 25 7.675 -0.569 2.929 1.00 0.00 N ATOM 365 CA ASN A 25 8.173 0.734 3.442 1.00 0.00 C ATOM 366 C ASN A 25 8.736 1.533 2.271 1.00 0.00 C ATOM 367 O ASN A 25 8.585 2.736 2.194 1.00 0.00 O ATOM 368 CB ASN A 25 9.278 0.490 4.472 1.00 0.00 C ATOM 369 CG ASN A 25 8.713 -0.302 5.652 1.00 0.00 C ATOM 370 OD1 ASN A 25 9.399 -0.534 6.627 1.00 0.00 O ATOM 371 ND2 ASN A 25 7.483 -0.734 5.602 1.00 0.00 N ATOM 0 H ASN A 25 8.096 -1.395 3.355 1.00 0.00 H new ATOM 0 HA ASN A 25 7.360 1.285 3.915 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.101 -0.058 4.014 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.682 1.441 4.819 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.097 -1.267 6.382 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.907 -0.539 4.783 1.00 0.00 H new ATOM 378 N GLY A 26 9.381 0.867 1.353 1.00 0.00 N ATOM 379 CA GLY A 26 9.953 1.578 0.177 1.00 0.00 C ATOM 380 C GLY A 26 8.836 2.307 -0.565 1.00 0.00 C ATOM 381 O GLY A 26 9.002 3.425 -1.006 1.00 0.00 O ATOM 0 H GLY A 26 9.536 -0.141 1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.713 2.288 0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.444 0.868 -0.488 1.00 0.00 H new ATOM 385 N VAL A 27 7.694 1.688 -0.705 1.00 0.00 N ATOM 386 CA VAL A 27 6.576 2.365 -1.419 1.00 0.00 C ATOM 387 C VAL A 27 6.191 3.632 -0.656 1.00 0.00 C ATOM 388 O VAL A 27 6.076 4.701 -1.223 1.00 0.00 O ATOM 389 CB VAL A 27 5.372 1.426 -1.489 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.163 2.192 -2.026 1.00 0.00 C ATOM 391 CG2 VAL A 27 5.690 0.258 -2.425 1.00 0.00 C ATOM 0 H VAL A 27 7.489 0.751 -0.359 1.00 0.00 H new ATOM 0 HA VAL A 27 6.889 2.625 -2.430 1.00 0.00 H new ATOM 0 HB VAL A 27 5.150 1.044 -0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.303 1.525 -2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.936 3.026 -1.362 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.387 2.572 -3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.832 -0.412 -2.475 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.911 0.640 -3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.554 -0.287 -2.046 1.00 0.00 H new ATOM 401 N CYS A 28 6.006 3.524 0.629 1.00 0.00 N ATOM 402 CA CYS A 28 5.646 4.728 1.431 1.00 0.00 C ATOM 403 C CYS A 28 6.863 5.662 1.523 1.00 0.00 C ATOM 404 O CYS A 28 6.737 6.843 1.778 1.00 0.00 O ATOM 405 CB CYS A 28 5.215 4.297 2.839 1.00 0.00 C ATOM 406 SG CYS A 28 3.655 3.372 2.752 1.00 0.00 S ATOM 0 H CYS A 28 6.088 2.656 1.159 1.00 0.00 H new ATOM 0 HA CYS A 28 4.822 5.255 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.990 3.679 3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.093 5.173 3.476 1.00 0.00 H new ATOM 411 N THR A 29 8.043 5.129 1.331 1.00 0.00 N ATOM 412 CA THR A 29 9.284 5.962 1.420 1.00 0.00 C ATOM 413 C THR A 29 9.301 7.052 0.342 1.00 0.00 C ATOM 414 O THR A 29 9.752 8.156 0.575 1.00 0.00 O ATOM 415 CB THR A 29 10.508 5.064 1.230 1.00 0.00 C ATOM 416 OG1 THR A 29 10.486 4.022 2.194 1.00 0.00 O ATOM 417 CG2 THR A 29 11.783 5.893 1.400 1.00 0.00 C ATOM 0 H THR A 29 8.202 4.145 1.115 1.00 0.00 H new ATOM 0 HA THR A 29 9.304 6.440 2.400 1.00 0.00 H new ATOM 0 HB THR A 29 10.489 4.632 0.229 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.558 3.773 2.386 1.00 0.00 H new ATOM 0 HG21 THR A 29 12.654 5.252 1.264 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.800 6.691 0.657 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.804 6.327 2.399 1.00 0.00 H new ATOM 425 N LYS A 30 8.839 6.750 -0.837 1.00 0.00 N ATOM 426 CA LYS A 30 8.860 7.770 -1.928 1.00 0.00 C ATOM 427 C LYS A 30 8.166 9.050 -1.458 1.00 0.00 C ATOM 428 O LYS A 30 8.528 10.140 -1.855 1.00 0.00 O ATOM 429 CB LYS A 30 8.142 7.212 -3.159 1.00 0.00 C ATOM 430 CG LYS A 30 8.980 6.088 -3.777 1.00 0.00 C ATOM 431 CD LYS A 30 8.252 4.755 -3.604 1.00 0.00 C ATOM 432 CE LYS A 30 7.051 4.699 -4.550 1.00 0.00 C ATOM 433 NZ LYS A 30 7.422 3.945 -5.780 1.00 0.00 N ATOM 0 H LYS A 30 8.448 5.844 -1.096 1.00 0.00 H new ATOM 0 HA LYS A 30 9.893 8.003 -2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.159 6.834 -2.879 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.983 8.005 -3.890 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.150 6.287 -4.835 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.959 6.045 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.931 3.929 -3.813 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.920 4.642 -2.572 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.207 4.217 -4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.733 5.708 -4.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.606 3.907 -6.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.215 4.423 -6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.705 2.978 -5.522 1.00 0.00 H new ATOM 447 N ASN A 31 7.184 8.932 -0.616 1.00 0.00 N ATOM 448 CA ASN A 31 6.482 10.148 -0.121 1.00 0.00 C ATOM 449 C ASN A 31 7.504 11.108 0.495 1.00 0.00 C ATOM 450 O ASN A 31 7.345 12.311 0.451 1.00 0.00 O ATOM 451 CB ASN A 31 5.461 9.744 0.938 1.00 0.00 C ATOM 452 CG ASN A 31 4.417 8.819 0.309 1.00 0.00 C ATOM 453 OD1 ASN A 31 4.225 7.707 0.755 1.00 0.00 O ATOM 454 ND2 ASN A 31 3.730 9.236 -0.720 1.00 0.00 N ATOM 0 H ASN A 31 6.835 8.047 -0.247 1.00 0.00 H new ATOM 0 HA ASN A 31 5.973 10.641 -0.949 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.959 9.239 1.766 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.977 10.630 1.350 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.033 8.627 -1.148 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.891 10.171 -1.096 1.00 0.00 H new ATOM 461 N GLY A 32 8.554 10.582 1.068 1.00 0.00 N ATOM 462 CA GLY A 32 9.587 11.464 1.685 1.00 0.00 C ATOM 463 C GLY A 32 9.408 11.491 3.205 1.00 0.00 C ATOM 464 O GLY A 32 10.100 12.202 3.906 1.00 0.00 O ATOM 0 H GLY A 32 8.741 9.581 1.135 1.00 0.00 H new ATOM 0 HA2 GLY A 32 10.584 11.102 1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.504 12.473 1.282 1.00 0.00 H new ATOM 468 N ALA A 33 8.489 10.722 3.720 1.00 0.00 N ATOM 469 CA ALA A 33 8.274 10.707 5.196 1.00 0.00 C ATOM 470 C ALA A 33 7.140 9.743 5.541 1.00 0.00 C ATOM 471 O ALA A 33 7.077 9.208 6.629 1.00 0.00 O ATOM 472 CB ALA A 33 7.900 12.106 5.676 1.00 0.00 C ATOM 0 H ALA A 33 7.878 10.104 3.185 1.00 0.00 H new ATOM 0 HA ALA A 33 9.193 10.384 5.685 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.744 12.091 6.755 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.705 12.800 5.436 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.984 12.428 5.181 1.00 0.00 H new ATOM 478 N LYS A 34 6.243 9.520 4.623 1.00 0.00 N ATOM 479 CA LYS A 34 5.115 8.592 4.904 1.00 0.00 C ATOM 480 C LYS A 34 5.698 7.249 5.348 1.00 0.00 C ATOM 481 O LYS A 34 6.586 6.719 4.711 1.00 0.00 O ATOM 482 CB LYS A 34 4.299 8.399 3.626 1.00 0.00 C ATOM 483 CG LYS A 34 2.927 7.820 3.963 1.00 0.00 C ATOM 484 CD LYS A 34 2.185 7.508 2.663 1.00 0.00 C ATOM 485 CE LYS A 34 0.752 7.074 2.981 1.00 0.00 C ATOM 486 NZ LYS A 34 0.317 6.041 1.998 1.00 0.00 N ATOM 0 H LYS A 34 6.242 9.939 3.693 1.00 0.00 H new ATOM 0 HA LYS A 34 4.471 8.996 5.685 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.184 9.353 3.111 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.827 7.731 2.945 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.037 6.915 4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.356 8.530 4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.175 8.387 2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.702 6.719 2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.698 6.674 3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.083 7.934 2.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.575 5.612 2.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.175 6.485 1.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.048 5.305 1.922 1.00 0.00 H new ATOM 500 N SER A 35 5.220 6.699 6.435 1.00 0.00 N ATOM 501 CA SER A 35 5.770 5.397 6.907 1.00 0.00 C ATOM 502 C SER A 35 4.703 4.311 6.779 1.00 0.00 C ATOM 503 O SER A 35 3.541 4.537 7.050 1.00 0.00 O ATOM 504 CB SER A 35 6.187 5.526 8.373 1.00 0.00 C ATOM 505 OG SER A 35 5.036 5.789 9.165 1.00 0.00 O ATOM 0 H SER A 35 4.477 7.094 7.012 1.00 0.00 H new ATOM 0 HA SER A 35 6.635 5.128 6.300 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.672 4.609 8.708 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.914 6.330 8.487 1.00 0.00 H new ATOM 0 HG SER A 35 4.257 5.903 8.582 1.00 0.00 H new ATOM 511 N GLY A 36 5.083 3.131 6.364 1.00 0.00 N ATOM 512 CA GLY A 36 4.076 2.045 6.224 1.00 0.00 C ATOM 513 C GLY A 36 4.671 0.691 6.613 1.00 0.00 C ATOM 514 O GLY A 36 5.867 0.536 6.749 1.00 0.00 O ATOM 0 H GLY A 36 6.040 2.876 6.118 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.213 2.261 6.854 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.718 2.007 5.195 1.00 0.00 H new ATOM 518 N TYR A 37 3.825 -0.291 6.785 1.00 0.00 N ATOM 519 CA TYR A 37 4.302 -1.652 7.156 1.00 0.00 C ATOM 520 C TYR A 37 3.473 -2.688 6.390 1.00 0.00 C ATOM 521 O TYR A 37 2.394 -2.396 5.915 1.00 0.00 O ATOM 522 CB TYR A 37 4.117 -1.863 8.660 1.00 0.00 C ATOM 523 CG TYR A 37 3.948 -0.524 9.335 1.00 0.00 C ATOM 524 CD1 TYR A 37 2.769 0.207 9.146 1.00 0.00 C ATOM 525 CD2 TYR A 37 4.967 -0.014 10.148 1.00 0.00 C ATOM 526 CE1 TYR A 37 2.608 1.449 9.769 1.00 0.00 C ATOM 527 CE2 TYR A 37 4.805 1.230 10.772 1.00 0.00 C ATOM 528 CZ TYR A 37 3.626 1.962 10.582 1.00 0.00 C ATOM 529 OH TYR A 37 3.467 3.186 11.197 1.00 0.00 O ATOM 0 H TYR A 37 2.814 -0.205 6.683 1.00 0.00 H new ATOM 0 HA TYR A 37 5.357 -1.759 6.905 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.245 -2.490 8.846 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.979 -2.386 9.074 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.984 -0.188 8.519 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.876 -0.578 10.294 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.698 2.012 9.623 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.590 1.625 11.400 1.00 0.00 H new ATOM 0 HH TYR A 37 4.266 3.393 11.725 1.00 0.00 H new ATOM 539 N CYS A 38 3.960 -3.893 6.262 1.00 0.00 N ATOM 540 CA CYS A 38 3.185 -4.928 5.526 1.00 0.00 C ATOM 541 C CYS A 38 2.460 -5.836 6.521 1.00 0.00 C ATOM 542 O CYS A 38 3.068 -6.470 7.359 1.00 0.00 O ATOM 543 CB CYS A 38 4.137 -5.764 4.672 1.00 0.00 C ATOM 544 SG CYS A 38 3.194 -6.973 3.712 1.00 0.00 S ATOM 0 H CYS A 38 4.858 -4.203 6.634 1.00 0.00 H new ATOM 0 HA CYS A 38 2.451 -4.441 4.884 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.704 -5.117 4.003 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.859 -6.275 5.309 1.00 0.00 H new ATOM 549 N GLN A 39 1.160 -5.902 6.425 1.00 0.00 N ATOM 550 CA GLN A 39 0.378 -6.767 7.353 1.00 0.00 C ATOM 551 C GLN A 39 -0.165 -7.966 6.577 1.00 0.00 C ATOM 552 O GLN A 39 -0.133 -7.994 5.363 1.00 0.00 O ATOM 553 CB GLN A 39 -0.788 -5.968 7.942 1.00 0.00 C ATOM 554 CG GLN A 39 -0.242 -4.787 8.746 1.00 0.00 C ATOM 555 CD GLN A 39 -1.395 -4.072 9.454 1.00 0.00 C ATOM 556 OE1 GLN A 39 -1.182 -3.119 10.176 1.00 0.00 O ATOM 557 NE2 GLN A 39 -2.616 -4.497 9.277 1.00 0.00 N ATOM 0 H GLN A 39 0.603 -5.391 5.740 1.00 0.00 H new ATOM 0 HA GLN A 39 1.021 -7.112 8.163 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.437 -5.609 7.143 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.395 -6.608 8.582 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.486 -5.137 9.478 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.278 -4.094 8.085 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.795 -5.297 8.671 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.392 -4.029 9.745 1.00 0.00 H new ATOM 566 N ILE A 40 -0.656 -8.961 7.260 1.00 0.00 N ATOM 567 CA ILE A 40 -1.189 -10.153 6.544 1.00 0.00 C ATOM 568 C ILE A 40 -2.696 -9.996 6.338 1.00 0.00 C ATOM 569 O ILE A 40 -3.414 -9.566 7.219 1.00 0.00 O ATOM 570 CB ILE A 40 -0.897 -11.415 7.364 1.00 0.00 C ATOM 571 CG1 ILE A 40 -1.702 -11.392 8.669 1.00 0.00 C ATOM 572 CG2 ILE A 40 0.596 -11.473 7.692 1.00 0.00 C ATOM 573 CD1 ILE A 40 -1.378 -12.644 9.486 1.00 0.00 C ATOM 0 H ILE A 40 -0.711 -9.001 8.278 1.00 0.00 H new ATOM 0 HA ILE A 40 -0.706 -10.241 5.571 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.183 -12.292 6.783 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.461 -10.497 9.243 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.769 -11.353 8.451 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.806 -12.370 8.275 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.171 -11.499 6.766 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.876 -10.591 8.269 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.949 -12.630 10.414 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.641 -13.532 8.911 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.313 -12.663 9.715 1.00 0.00 H new ATOM 585 N LEU A 41 -3.179 -10.338 5.175 1.00 0.00 N ATOM 586 CA LEU A 41 -4.637 -10.208 4.905 1.00 0.00 C ATOM 587 C LEU A 41 -5.401 -11.075 5.906 1.00 0.00 C ATOM 588 O LEU A 41 -6.483 -10.736 6.343 1.00 0.00 O ATOM 589 CB LEU A 41 -4.933 -10.682 3.478 1.00 0.00 C ATOM 590 CG LEU A 41 -6.309 -10.173 3.030 1.00 0.00 C ATOM 591 CD1 LEU A 41 -6.446 -10.344 1.517 1.00 0.00 C ATOM 592 CD2 LEU A 41 -7.428 -10.954 3.734 1.00 0.00 C ATOM 0 H LEU A 41 -2.625 -10.702 4.400 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.946 -9.168 5.008 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.163 -10.318 2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.907 -11.771 3.435 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.396 -9.119 3.295 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.423 -9.983 1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.666 -9.773 1.014 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.347 -11.399 1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.397 -10.579 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -7.345 -12.012 3.486 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.338 -10.826 4.813 1.00 0.00 H new ATOM 604 N GLY A 42 -4.842 -12.197 6.265 1.00 0.00 N ATOM 605 CA GLY A 42 -5.523 -13.103 7.233 1.00 0.00 C ATOM 606 C GLY A 42 -5.475 -14.532 6.693 1.00 0.00 C ATOM 607 O GLY A 42 -5.473 -15.491 7.440 1.00 0.00 O ATOM 0 H GLY A 42 -3.938 -12.527 5.928 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.034 -13.051 8.206 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.557 -12.790 7.379 1.00 0.00 H new ATOM 611 N THR A 43 -5.431 -14.678 5.397 1.00 0.00 N ATOM 612 CA THR A 43 -5.376 -16.039 4.795 1.00 0.00 C ATOM 613 C THR A 43 -5.394 -15.915 3.271 1.00 0.00 C ATOM 614 O THR A 43 -4.694 -16.620 2.571 1.00 0.00 O ATOM 615 CB THR A 43 -6.590 -16.854 5.252 1.00 0.00 C ATOM 616 OG1 THR A 43 -7.431 -16.043 6.058 1.00 0.00 O ATOM 617 CG2 THR A 43 -6.119 -18.065 6.060 1.00 0.00 C ATOM 0 H THR A 43 -5.431 -13.909 4.727 1.00 0.00 H new ATOM 0 HA THR A 43 -4.463 -16.542 5.114 1.00 0.00 H new ATOM 0 HB THR A 43 -7.146 -17.195 4.379 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.156 -16.117 6.996 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.983 -18.644 6.385 1.00 0.00 H new ATOM 0 HG22 THR A 43 -5.476 -18.689 5.439 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.561 -17.725 6.933 1.00 0.00 H new ATOM 625 N TYR A 44 -6.192 -15.023 2.755 1.00 0.00 N ATOM 626 CA TYR A 44 -6.266 -14.847 1.278 1.00 0.00 C ATOM 627 C TYR A 44 -4.927 -14.331 0.741 1.00 0.00 C ATOM 628 O TYR A 44 -4.518 -14.673 -0.351 1.00 0.00 O ATOM 629 CB TYR A 44 -7.372 -13.845 0.941 1.00 0.00 C ATOM 630 CG TYR A 44 -8.705 -14.405 1.375 1.00 0.00 C ATOM 631 CD1 TYR A 44 -9.413 -15.265 0.526 1.00 0.00 C ATOM 632 CD2 TYR A 44 -9.234 -14.064 2.626 1.00 0.00 C ATOM 633 CE1 TYR A 44 -10.649 -15.784 0.928 1.00 0.00 C ATOM 634 CE2 TYR A 44 -10.470 -14.584 3.028 1.00 0.00 C ATOM 635 CZ TYR A 44 -11.178 -15.444 2.179 1.00 0.00 C ATOM 636 OH TYR A 44 -12.396 -15.956 2.576 1.00 0.00 O ATOM 0 H TYR A 44 -6.799 -14.406 3.295 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.487 -15.809 0.815 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.183 -12.896 1.443 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -7.381 -13.643 -0.130 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -9.005 -15.528 -0.439 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.689 -13.400 3.280 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -11.195 -16.447 0.273 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -10.878 -14.322 3.993 1.00 0.00 H new ATOM 0 HH TYR A 44 -12.616 -15.621 3.470 1.00 0.00 H new ATOM 646 N GLY A 45 -4.242 -13.508 1.490 1.00 0.00 N ATOM 647 CA GLY A 45 -2.936 -12.981 0.997 1.00 0.00 C ATOM 648 C GLY A 45 -2.372 -11.952 1.980 1.00 0.00 C ATOM 649 O GLY A 45 -2.662 -11.977 3.160 1.00 0.00 O ATOM 0 H GLY A 45 -4.527 -13.180 2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.229 -13.801 0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.068 -12.523 0.017 1.00 0.00 H new ATOM 653 N ASN A 46 -1.558 -11.051 1.495 1.00 0.00 N ATOM 654 CA ASN A 46 -0.954 -10.017 2.372 1.00 0.00 C ATOM 655 C ASN A 46 -1.348 -8.627 1.865 1.00 0.00 C ATOM 656 O ASN A 46 -1.728 -8.461 0.723 1.00 0.00 O ATOM 657 CB ASN A 46 0.566 -10.159 2.333 1.00 0.00 C ATOM 658 CG ASN A 46 0.989 -11.386 3.144 1.00 0.00 C ATOM 659 OD1 ASN A 46 1.217 -12.444 2.592 1.00 0.00 O ATOM 660 ND2 ASN A 46 1.112 -11.286 4.439 1.00 0.00 N ATOM 0 H ASN A 46 -1.285 -10.991 0.514 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.311 -10.144 3.394 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.906 -10.258 1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.035 -9.263 2.739 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.400 -12.096 4.988 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.921 -10.398 4.902 1.00 0.00 H new ATOM 667 N GLY A 47 -1.261 -7.627 2.701 1.00 0.00 N ATOM 668 CA GLY A 47 -1.631 -6.253 2.255 1.00 0.00 C ATOM 669 C GLY A 47 -0.633 -5.235 2.815 1.00 0.00 C ATOM 670 O GLY A 47 0.080 -5.505 3.761 1.00 0.00 O ATOM 0 H GLY A 47 -0.951 -7.702 3.670 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.640 -6.205 1.166 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.639 -6.011 2.593 1.00 0.00 H new ATOM 674 N CYS A 48 -0.582 -4.066 2.236 1.00 0.00 N ATOM 675 CA CYS A 48 0.362 -3.023 2.726 1.00 0.00 C ATOM 676 C CYS A 48 -0.412 -1.943 3.484 1.00 0.00 C ATOM 677 O CYS A 48 -1.393 -1.412 2.999 1.00 0.00 O ATOM 678 CB CYS A 48 1.081 -2.385 1.537 1.00 0.00 C ATOM 679 SG CYS A 48 2.754 -3.063 1.405 1.00 0.00 S ATOM 0 H CYS A 48 -1.157 -3.788 1.441 1.00 0.00 H new ATOM 0 HA CYS A 48 1.091 -3.484 3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.527 -2.576 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.125 -1.303 1.663 1.00 0.00 H new ATOM 684 N TRP A 49 0.025 -1.610 4.668 1.00 0.00 N ATOM 685 CA TRP A 49 -0.672 -0.561 5.461 1.00 0.00 C ATOM 686 C TRP A 49 0.231 0.671 5.551 1.00 0.00 C ATOM 687 O TRP A 49 1.308 0.614 6.110 1.00 0.00 O ATOM 688 CB TRP A 49 -0.940 -1.100 6.867 1.00 0.00 C ATOM 689 CG TRP A 49 -2.247 -0.579 7.373 1.00 0.00 C ATOM 690 CD1 TRP A 49 -2.514 0.718 7.644 1.00 0.00 C ATOM 691 CD2 TRP A 49 -3.462 -1.320 7.678 1.00 0.00 C ATOM 692 NE1 TRP A 49 -3.816 0.820 8.101 1.00 0.00 N ATOM 693 CE2 TRP A 49 -4.442 -0.410 8.137 1.00 0.00 C ATOM 694 CE3 TRP A 49 -3.804 -2.682 7.600 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -5.717 -0.836 8.508 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -5.086 -3.114 7.973 1.00 0.00 C ATOM 697 CH2 TRP A 49 -6.042 -2.194 8.426 1.00 0.00 C ATOM 0 H TRP A 49 0.840 -2.023 5.122 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.615 -0.292 4.986 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -0.955 -2.190 6.851 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -0.135 -0.802 7.539 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -1.824 1.540 7.524 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -4.259 1.696 8.377 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.076 -3.399 7.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -6.449 -0.122 8.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -5.338 -4.162 7.911 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -7.027 -2.533 8.711 1.00 0.00 H new ATOM 708 N CYS A 50 -0.192 1.784 5.007 1.00 0.00 N ATOM 709 CA CYS A 50 0.658 3.009 5.071 1.00 0.00 C ATOM 710 C CYS A 50 0.049 4.007 6.060 1.00 0.00 C ATOM 711 O CYS A 50 -1.073 4.446 5.900 1.00 0.00 O ATOM 712 CB CYS A 50 0.764 3.642 3.683 1.00 0.00 C ATOM 713 SG CYS A 50 2.291 4.611 3.587 1.00 0.00 S ATOM 0 H CYS A 50 -1.084 1.896 4.524 1.00 0.00 H new ATOM 0 HA CYS A 50 1.657 2.737 5.410 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.761 2.868 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.099 4.281 3.494 1.00 0.00 H new ATOM 718 N ILE A 51 0.780 4.353 7.090 1.00 0.00 N ATOM 719 CA ILE A 51 0.248 5.306 8.106 1.00 0.00 C ATOM 720 C ILE A 51 1.150 6.542 8.205 1.00 0.00 C ATOM 721 O ILE A 51 2.362 6.441 8.268 1.00 0.00 O ATOM 722 CB ILE A 51 0.195 4.608 9.465 1.00 0.00 C ATOM 723 CG1 ILE A 51 -0.612 3.315 9.332 1.00 0.00 C ATOM 724 CG2 ILE A 51 -0.478 5.526 10.487 1.00 0.00 C ATOM 725 CD1 ILE A 51 -0.565 2.536 10.646 1.00 0.00 C ATOM 0 H ILE A 51 1.725 4.014 7.270 1.00 0.00 H new ATOM 0 HA ILE A 51 -0.751 5.624 7.807 1.00 0.00 H new ATOM 0 HB ILE A 51 1.207 4.378 9.799 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -1.645 3.546 9.073 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.209 2.706 8.523 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -0.515 5.027 11.455 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.092 6.451 10.577 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.492 5.755 10.158 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.141 1.616 10.545 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.469 2.291 10.887 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.989 3.144 11.445 1.00 0.00 H new ATOM 737 N ALA A 52 0.556 7.707 8.235 1.00 0.00 N ATOM 738 CA ALA A 52 1.353 8.964 8.347 1.00 0.00 C ATOM 739 C ALA A 52 0.404 10.164 8.338 1.00 0.00 C ATOM 740 O ALA A 52 0.566 11.101 9.093 1.00 0.00 O ATOM 741 CB ALA A 52 2.324 9.084 7.171 1.00 0.00 C ATOM 0 H ALA A 52 -0.454 7.842 8.186 1.00 0.00 H new ATOM 0 HA ALA A 52 1.921 8.941 9.277 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.898 10.005 7.266 1.00 0.00 H new ATOM 0 HB2 ALA A 52 3.003 8.231 7.171 1.00 0.00 H new ATOM 0 HB3 ALA A 52 1.763 9.101 6.236 1.00 0.00 H new ATOM 747 N LEU A 53 -0.583 10.139 7.484 1.00 0.00 N ATOM 748 CA LEU A 53 -1.548 11.277 7.416 1.00 0.00 C ATOM 749 C LEU A 53 -2.982 10.741 7.467 1.00 0.00 C ATOM 750 O LEU A 53 -3.685 10.738 6.476 1.00 0.00 O ATOM 751 CB LEU A 53 -1.338 12.039 6.106 1.00 0.00 C ATOM 752 CG LEU A 53 -2.237 13.276 6.084 1.00 0.00 C ATOM 753 CD1 LEU A 53 -1.821 14.232 7.204 1.00 0.00 C ATOM 754 CD2 LEU A 53 -2.096 13.982 4.733 1.00 0.00 C ATOM 0 H LEU A 53 -0.764 9.379 6.829 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.382 11.945 8.261 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.293 12.334 6.008 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.568 11.395 5.257 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.274 12.974 6.232 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.462 15.113 7.187 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.919 13.730 8.166 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -0.784 14.535 7.057 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.736 14.864 4.715 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.059 14.283 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.393 13.302 3.934 1.00 0.00 H new ATOM 766 N PRO A 54 -3.411 10.294 8.615 1.00 0.00 N ATOM 767 CA PRO A 54 -4.780 9.751 8.810 1.00 0.00 C ATOM 768 C PRO A 54 -5.807 10.850 9.093 1.00 0.00 C ATOM 769 O PRO A 54 -6.757 10.651 9.824 1.00 0.00 O ATOM 770 CB PRO A 54 -4.625 8.848 10.026 1.00 0.00 C ATOM 771 CG PRO A 54 -3.519 9.455 10.832 1.00 0.00 C ATOM 772 CD PRO A 54 -2.634 10.252 9.863 1.00 0.00 C ATOM 0 HA PRO A 54 -5.148 9.239 7.921 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -5.550 8.801 10.601 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.381 7.828 9.730 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -3.921 10.105 11.609 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.939 8.680 11.334 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.433 11.255 10.241 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.669 9.767 9.715 1.00 0.00 H new ATOM 780 N ASP A 55 -5.626 12.010 8.524 1.00 0.00 N ATOM 781 CA ASP A 55 -6.596 13.112 8.769 1.00 0.00 C ATOM 782 C ASP A 55 -8.012 12.602 8.500 1.00 0.00 C ATOM 783 O ASP A 55 -8.953 12.972 9.175 1.00 0.00 O ATOM 784 CB ASP A 55 -6.287 14.282 7.833 1.00 0.00 C ATOM 785 CG ASP A 55 -7.134 15.492 8.232 1.00 0.00 C ATOM 786 OD1 ASP A 55 -7.818 15.406 9.238 1.00 0.00 O ATOM 787 OD2 ASP A 55 -7.084 16.484 7.524 1.00 0.00 O ATOM 0 H ASP A 55 -4.851 12.241 7.902 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.517 13.448 9.803 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.228 14.533 7.885 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -6.498 14.001 6.801 1.00 0.00 H new ATOM 792 N ASN A 56 -8.168 11.755 7.519 1.00 0.00 N ATOM 793 CA ASN A 56 -9.518 11.216 7.200 1.00 0.00 C ATOM 794 C ASN A 56 -9.451 9.690 7.095 1.00 0.00 C ATOM 795 O ASN A 56 -10.436 9.002 7.276 1.00 0.00 O ATOM 796 CB ASN A 56 -9.986 11.792 5.865 1.00 0.00 C ATOM 797 CG ASN A 56 -10.171 13.305 5.998 1.00 0.00 C ATOM 798 OD1 ASN A 56 -10.293 13.820 7.091 1.00 0.00 O ATOM 799 ND2 ASN A 56 -10.194 14.042 4.923 1.00 0.00 N ATOM 0 H ASN A 56 -7.414 11.413 6.923 1.00 0.00 H new ATOM 0 HA ASN A 56 -10.216 11.495 7.989 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.256 11.571 5.086 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.924 11.325 5.564 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.315 15.052 5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -10.091 13.609 4.005 1.00 0.00 H new ATOM 806 N VAL A 57 -8.297 9.158 6.799 1.00 0.00 N ATOM 807 CA VAL A 57 -8.167 7.678 6.678 1.00 0.00 C ATOM 808 C VAL A 57 -9.262 7.139 5.752 1.00 0.00 C ATOM 809 O VAL A 57 -10.119 6.385 6.168 1.00 0.00 O ATOM 810 CB VAL A 57 -8.316 7.040 8.060 1.00 0.00 C ATOM 811 CG1 VAL A 57 -8.287 5.517 7.926 1.00 0.00 C ATOM 812 CG2 VAL A 57 -7.161 7.494 8.955 1.00 0.00 C ATOM 0 H VAL A 57 -7.438 9.684 6.636 1.00 0.00 H new ATOM 0 HA VAL A 57 -7.188 7.434 6.264 1.00 0.00 H new ATOM 0 HB VAL A 57 -9.264 7.347 8.502 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -8.393 5.063 8.911 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.108 5.192 7.286 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -7.339 5.209 7.485 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -7.265 7.041 9.941 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -6.214 7.186 8.512 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.180 8.580 9.051 1.00 0.00 H new ATOM 822 N PRO A 58 -9.232 7.523 4.502 1.00 0.00 N ATOM 823 CA PRO A 58 -10.222 7.085 3.491 1.00 0.00 C ATOM 824 C PRO A 58 -9.724 5.874 2.706 1.00 0.00 C ATOM 825 O PRO A 58 -8.536 5.641 2.609 1.00 0.00 O ATOM 826 CB PRO A 58 -10.288 8.296 2.578 1.00 0.00 C ATOM 827 CG PRO A 58 -8.874 8.770 2.526 1.00 0.00 C ATOM 828 CD PRO A 58 -8.247 8.428 3.889 1.00 0.00 C ATOM 0 HA PRO A 58 -11.175 6.784 3.925 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -10.660 8.032 1.588 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -10.954 9.062 2.975 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -8.331 8.282 1.716 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -8.831 9.843 2.338 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -7.276 7.946 3.775 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -8.091 9.321 4.494 1.00 0.00 H new ATOM 836 N ILE A 59 -10.613 5.111 2.141 1.00 0.00 N ATOM 837 CA ILE A 59 -10.180 3.926 1.356 1.00 0.00 C ATOM 838 C ILE A 59 -10.768 4.015 -0.050 1.00 0.00 C ATOM 839 O ILE A 59 -11.967 4.094 -0.229 1.00 0.00 O ATOM 840 CB ILE A 59 -10.671 2.662 2.053 1.00 0.00 C ATOM 841 CG1 ILE A 59 -10.149 2.662 3.491 1.00 0.00 C ATOM 842 CG2 ILE A 59 -10.134 1.433 1.320 1.00 0.00 C ATOM 843 CD1 ILE A 59 -10.884 1.601 4.303 1.00 0.00 C ATOM 0 H ILE A 59 -11.621 5.257 2.189 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.093 3.897 1.286 1.00 0.00 H new ATOM 0 HB ILE A 59 -11.761 2.635 2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.077 2.463 3.499 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -10.294 3.644 3.941 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -10.485 0.530 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -10.489 1.440 0.289 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.044 1.452 1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -10.510 1.603 5.327 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -11.952 1.820 4.306 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -10.716 0.621 3.857 1.00 0.00 H new ATOM 855 N ARG A 60 -9.934 4.005 -1.052 1.00 0.00 N ATOM 856 CA ARG A 60 -10.450 4.091 -2.443 1.00 0.00 C ATOM 857 C ARG A 60 -10.526 2.689 -3.049 1.00 0.00 C ATOM 858 O ARG A 60 -9.578 2.205 -3.636 1.00 0.00 O ATOM 859 CB ARG A 60 -9.518 4.964 -3.285 1.00 0.00 C ATOM 860 CG ARG A 60 -10.268 6.219 -3.736 1.00 0.00 C ATOM 861 CD ARG A 60 -11.453 5.815 -4.613 1.00 0.00 C ATOM 862 NE ARG A 60 -11.536 6.724 -5.790 1.00 0.00 N ATOM 863 CZ ARG A 60 -10.563 6.758 -6.660 1.00 0.00 C ATOM 864 NH1 ARG A 60 -9.516 5.997 -6.496 1.00 0.00 N ATOM 865 NH2 ARG A 60 -10.638 7.552 -7.692 1.00 0.00 N ATOM 0 H ARG A 60 -8.920 3.941 -0.967 1.00 0.00 H new ATOM 0 HA ARG A 60 -11.446 4.534 -2.431 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.638 5.242 -2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.165 4.407 -4.152 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -10.618 6.778 -2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.598 6.876 -4.291 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.338 4.783 -4.945 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -12.377 5.863 -4.038 1.00 0.00 H new ATOM 0 HE ARG A 60 -12.354 7.320 -5.916 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.458 5.376 -5.689 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -8.755 6.023 -7.175 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -11.457 8.147 -7.820 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -9.878 7.578 -8.371 1.00 0.00 H new ATOM 879 N ILE A 61 -11.647 2.035 -2.908 1.00 0.00 N ATOM 880 CA ILE A 61 -11.790 0.663 -3.472 1.00 0.00 C ATOM 881 C ILE A 61 -13.063 0.583 -4.319 1.00 0.00 C ATOM 882 O ILE A 61 -14.068 0.051 -3.890 1.00 0.00 O ATOM 883 CB ILE A 61 -11.880 -0.348 -2.330 1.00 0.00 C ATOM 884 CG1 ILE A 61 -12.629 0.283 -1.155 1.00 0.00 C ATOM 885 CG2 ILE A 61 -10.472 -0.745 -1.884 1.00 0.00 C ATOM 886 CD1 ILE A 61 -12.807 -0.754 -0.045 1.00 0.00 C ATOM 0 H ILE A 61 -12.471 2.393 -2.426 1.00 0.00 H new ATOM 0 HA ILE A 61 -10.925 0.438 -4.096 1.00 0.00 H new ATOM 0 HB ILE A 61 -12.414 -1.235 -2.670 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -12.076 1.143 -0.778 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -13.602 0.649 -1.485 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -10.538 -1.466 -1.069 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -9.937 -1.192 -2.722 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -9.935 0.140 -1.542 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -13.341 -0.303 0.792 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -13.378 -1.601 -0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -11.829 -1.098 0.292 1.00 0.00 H new ATOM 898 N PRO A 62 -13.021 1.107 -5.515 1.00 0.00 N ATOM 899 CA PRO A 62 -14.185 1.094 -6.441 1.00 0.00 C ATOM 900 C PRO A 62 -14.347 -0.264 -7.128 1.00 0.00 C ATOM 901 O PRO A 62 -15.025 -0.392 -8.128 1.00 0.00 O ATOM 902 CB PRO A 62 -13.849 2.179 -7.461 1.00 0.00 C ATOM 903 CG PRO A 62 -12.356 2.274 -7.474 1.00 0.00 C ATOM 904 CD PRO A 62 -11.852 1.769 -6.117 1.00 0.00 C ATOM 0 HA PRO A 62 -15.127 1.270 -5.922 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -14.234 1.921 -8.448 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -14.300 3.132 -7.182 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -11.940 1.675 -8.285 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -12.038 3.303 -7.643 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -11.020 1.075 -6.235 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -11.496 2.590 -5.495 1.00 0.00 H new ATOM 912 N GLY A 63 -13.717 -1.277 -6.597 1.00 0.00 N ATOM 913 CA GLY A 63 -13.816 -2.628 -7.211 1.00 0.00 C ATOM 914 C GLY A 63 -12.534 -2.915 -7.992 1.00 0.00 C ATOM 915 O GLY A 63 -12.196 -4.050 -8.260 1.00 0.00 O ATOM 0 H GLY A 63 -13.136 -1.224 -5.760 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -13.963 -3.383 -6.438 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -14.680 -2.678 -7.874 1.00 0.00 H new ATOM 919 N LYS A 64 -11.813 -1.888 -8.351 1.00 0.00 N ATOM 920 CA LYS A 64 -10.545 -2.090 -9.104 1.00 0.00 C ATOM 921 C LYS A 64 -9.578 -2.919 -8.260 1.00 0.00 C ATOM 922 O LYS A 64 -8.872 -3.773 -8.761 1.00 0.00 O ATOM 923 CB LYS A 64 -9.913 -0.731 -9.409 1.00 0.00 C ATOM 924 CG LYS A 64 -8.636 -0.930 -10.227 1.00 0.00 C ATOM 925 CD LYS A 64 -7.956 0.423 -10.445 1.00 0.00 C ATOM 926 CE LYS A 64 -6.674 0.222 -11.254 1.00 0.00 C ATOM 927 NZ LYS A 64 -6.790 0.937 -12.556 1.00 0.00 N ATOM 0 H LYS A 64 -12.049 -0.915 -8.154 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.756 -2.613 -10.037 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -10.616 -0.107 -9.960 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.684 -0.209 -8.480 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -7.960 -1.609 -9.707 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -8.874 -1.389 -11.187 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -8.629 1.100 -10.971 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -7.725 0.885 -9.485 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -5.817 0.598 -10.696 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -6.502 -0.841 -11.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.918 0.800 -13.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.599 0.558 -13.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.934 1.952 -12.383 1.00 0.00 H new ATOM 941 N CYS A 65 -9.534 -2.668 -6.982 1.00 0.00 N ATOM 942 CA CYS A 65 -8.608 -3.431 -6.101 1.00 0.00 C ATOM 943 C CYS A 65 -8.933 -4.924 -6.185 1.00 0.00 C ATOM 944 O CYS A 65 -8.057 -5.764 -6.122 1.00 0.00 O ATOM 945 CB CYS A 65 -8.769 -2.951 -4.659 1.00 0.00 C ATOM 946 SG CYS A 65 -7.394 -3.569 -3.659 1.00 0.00 S ATOM 0 H CYS A 65 -10.101 -1.965 -6.508 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.580 -3.268 -6.426 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -8.794 -1.862 -4.628 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -9.716 -3.303 -4.251 1.00 0.00 H new ATOM 951 N HIS A 66 -10.185 -5.261 -6.329 1.00 0.00 N ATOM 952 CA HIS A 66 -10.563 -6.700 -6.417 1.00 0.00 C ATOM 953 C HIS A 66 -9.773 -7.366 -7.545 1.00 0.00 C ATOM 954 O HIS A 66 -9.468 -8.540 -7.416 1.00 0.00 O ATOM 955 CB HIS A 66 -12.061 -6.818 -6.703 1.00 0.00 C ATOM 956 CG HIS A 66 -12.463 -8.267 -6.683 1.00 0.00 C ATOM 957 ND1 HIS A 66 -12.420 -9.032 -5.524 1.00 0.00 N ATOM 958 CD2 HIS A 66 -12.916 -9.108 -7.669 1.00 0.00 C ATOM 959 CE1 HIS A 66 -12.838 -10.272 -5.840 1.00 0.00 C ATOM 960 NE2 HIS A 66 -13.151 -10.369 -7.133 1.00 0.00 N ATOM 961 OXT HIS A 66 -9.488 -6.691 -8.521 1.00 0.00 O ATOM 0 H HIS A 66 -10.962 -4.603 -6.390 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.335 -7.194 -5.473 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -12.629 -6.262 -5.958 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -12.292 -6.379 -7.673 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -13.067 -8.832 -8.702 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -12.911 -11.087 -5.135 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -13.491 -11.195 -7.625 1.00 0.00 H new TER 970 HIS A 66