USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 445 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 33 CYS SG : rot -160:sc= -1.92! USER MOD Set 1.2: A 36 CYS SG : rot 50:sc= 0.58 USER MOD Set 1.3: A 56 CYS SG : rot -76:sc= -0.239 USER MOD Set 2.1: A 6 CYS SG : rot -136:sc= 2.37 USER MOD Set 2.2: A 9 CYS SG : rot 134:sc= 0.854 USER MOD Set 2.3: A 27 HIS : no HD1:sc= -0.651 K(o=-0.97,f=-3) USER MOD Set 2.4: A 30 CYS SG : rot 152:sc= -3.54! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -3.13! C(o=-3.1!,f=-6.6!) USER MOD Single : A 17 TYR OH : rot -5:sc= 1.26 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.654! C(o=-0.65!,f=-3.7!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 98 THR OG1 : rot 180:sc= 0.0506 USER MOD Single : A 102 ASN : amide:sc= 1.39 K(o=1.4,f=-3.5!) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 3 -17.198 -6.429 -6.863 1.00 0.00 N ATOM 22 CA LEU A 3 -16.302 -5.872 -5.867 1.00 0.00 C ATOM 23 C LEU A 3 -14.919 -5.687 -6.472 1.00 0.00 C ATOM 24 O LEU A 3 -14.714 -5.946 -7.661 1.00 0.00 O ATOM 25 CB LEU A 3 -16.219 -6.783 -4.643 1.00 0.00 C ATOM 26 CG LEU A 3 -17.363 -6.630 -3.638 1.00 0.00 C ATOM 27 CD1 LEU A 3 -18.174 -7.912 -3.552 1.00 0.00 C ATOM 28 CD2 LEU A 3 -16.820 -6.247 -2.271 1.00 0.00 C ATOM 0 HA LEU A 3 -16.692 -4.905 -5.548 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.191 -7.819 -4.982 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.277 -6.590 -4.129 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.021 -5.833 -3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.983 -7.783 -2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -18.593 -8.144 -4.531 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.529 -8.730 -3.231 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.646 -6.142 -1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.140 -7.023 -1.919 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -16.284 -5.301 -2.345 1.00 0.00 H new ATOM 40 N LEU A 4 -13.963 -5.303 -5.645 1.00 0.00 N ATOM 41 CA LEU A 4 -12.593 -5.145 -6.099 1.00 0.00 C ATOM 42 C LEU A 4 -11.851 -6.468 -5.999 1.00 0.00 C ATOM 43 O LEU A 4 -12.240 -7.350 -5.238 1.00 0.00 O ATOM 44 CB LEU A 4 -11.865 -4.085 -5.274 1.00 0.00 C ATOM 45 CG LEU A 4 -12.664 -2.816 -4.994 1.00 0.00 C ATOM 46 CD1 LEU A 4 -12.607 -2.476 -3.516 1.00 0.00 C ATOM 47 CD2 LEU A 4 -12.134 -1.665 -5.835 1.00 0.00 C ATOM 0 H LEU A 4 -14.110 -5.095 -4.657 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.617 -4.822 -7.140 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.571 -4.527 -4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.948 -3.810 -5.794 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.706 -2.987 -5.266 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.181 -1.568 -3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.029 -3.298 -2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.570 -2.317 -3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.713 -0.765 -5.626 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.087 -1.488 -5.591 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.222 -1.916 -6.892 1.00 0.00 H new ATOM 59 N THR A 5 -10.770 -6.588 -6.743 1.00 0.00 N ATOM 60 CA THR A 5 -9.958 -7.790 -6.713 1.00 0.00 C ATOM 61 C THR A 5 -8.504 -7.451 -6.422 1.00 0.00 C ATOM 62 O THR A 5 -7.968 -6.478 -6.949 1.00 0.00 O ATOM 63 CB THR A 5 -10.049 -8.555 -8.037 1.00 0.00 C ATOM 64 OG1 THR A 5 -10.813 -7.795 -8.985 1.00 0.00 O ATOM 65 CG2 THR A 5 -10.701 -9.906 -7.814 1.00 0.00 C ATOM 0 H THR A 5 -10.432 -5.865 -7.378 1.00 0.00 H new ATOM 0 HA THR A 5 -10.345 -8.424 -5.916 1.00 0.00 H new ATOM 0 HB THR A 5 -9.043 -8.709 -8.428 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.867 -8.287 -9.831 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.761 -10.442 -8.761 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.107 -10.485 -7.107 1.00 0.00 H new ATOM 0 HG23 THR A 5 -11.705 -9.764 -7.413 1.00 0.00 H new ATOM 73 N CYS A 6 -7.900 -8.222 -5.533 1.00 0.00 N ATOM 74 CA CYS A 6 -6.532 -7.986 -5.113 1.00 0.00 C ATOM 75 C CYS A 6 -5.571 -8.675 -6.071 1.00 0.00 C ATOM 76 O CYS A 6 -5.855 -9.764 -6.566 1.00 0.00 O ATOM 77 CB CYS A 6 -6.357 -8.481 -3.670 1.00 0.00 C ATOM 78 SG CYS A 6 -4.676 -9.020 -3.208 1.00 0.00 S ATOM 0 H CYS A 6 -8.343 -9.024 -5.085 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.307 -6.920 -5.136 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.660 -7.682 -2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.042 -9.313 -3.507 1.00 0.00 H new ATOM 0 HG CYS A 6 -4.746 -10.131 -2.536 1.00 0.00 H new ATOM 83 N GLY A 7 -4.482 -7.995 -6.397 1.00 0.00 N ATOM 84 CA GLY A 7 -3.531 -8.520 -7.357 1.00 0.00 C ATOM 85 C GLY A 7 -2.697 -9.653 -6.794 1.00 0.00 C ATOM 86 O GLY A 7 -1.997 -10.349 -7.537 1.00 0.00 O ATOM 0 H GLY A 7 -4.238 -7.083 -6.011 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.067 -8.872 -8.238 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.871 -7.717 -7.685 1.00 0.00 H new ATOM 90 N GLY A 8 -2.773 -9.845 -5.486 1.00 0.00 N ATOM 91 CA GLY A 8 -2.021 -10.905 -4.848 1.00 0.00 C ATOM 92 C GLY A 8 -2.878 -12.119 -4.556 1.00 0.00 C ATOM 93 O GLY A 8 -2.387 -13.249 -4.541 1.00 0.00 O ATOM 0 H GLY A 8 -3.344 -9.284 -4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.189 -11.195 -5.490 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.591 -10.534 -3.918 1.00 0.00 H new ATOM 97 N CYS A 9 -4.159 -11.883 -4.306 1.00 0.00 N ATOM 98 CA CYS A 9 -5.087 -12.959 -3.993 1.00 0.00 C ATOM 99 C CYS A 9 -5.968 -13.299 -5.187 1.00 0.00 C ATOM 100 O CYS A 9 -6.150 -14.469 -5.517 1.00 0.00 O ATOM 101 CB CYS A 9 -5.963 -12.558 -2.812 1.00 0.00 C ATOM 102 SG CYS A 9 -5.033 -12.221 -1.290 1.00 0.00 S ATOM 0 H CYS A 9 -4.579 -10.953 -4.314 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.502 -13.843 -3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.535 -11.670 -3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.682 -13.354 -2.618 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.464 -11.118 -0.754 1.00 0.00 H new ATOM 107 N GLN A 10 -6.566 -12.267 -5.775 1.00 0.00 N ATOM 108 CA GLN A 10 -7.499 -12.417 -6.894 1.00 0.00 C ATOM 109 C GLN A 10 -8.765 -13.160 -6.461 1.00 0.00 C ATOM 110 O GLN A 10 -9.548 -13.622 -7.293 1.00 0.00 O ATOM 111 CB GLN A 10 -6.830 -13.134 -8.066 1.00 0.00 C ATOM 112 CG GLN A 10 -6.305 -12.187 -9.127 1.00 0.00 C ATOM 113 CD GLN A 10 -7.371 -11.781 -10.121 1.00 0.00 C ATOM 114 OE1 GLN A 10 -8.416 -11.248 -9.751 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.112 -12.026 -11.394 1.00 0.00 N ATOM 0 H GLN A 10 -6.419 -11.299 -5.490 1.00 0.00 H new ATOM 0 HA GLN A 10 -7.789 -11.419 -7.222 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.006 -13.740 -7.690 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -7.546 -13.818 -8.521 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.903 -11.295 -8.646 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.480 -12.663 -9.658 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.233 -12.470 -11.659 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.791 -11.771 -12.111 1.00 0.00 H new ATOM 124 N GLN A 11 -8.969 -13.246 -5.149 1.00 0.00 N ATOM 125 CA GLN A 11 -10.131 -13.925 -4.588 1.00 0.00 C ATOM 126 C GLN A 11 -11.190 -12.917 -4.149 1.00 0.00 C ATOM 127 O GLN A 11 -12.042 -13.227 -3.315 1.00 0.00 O ATOM 128 CB GLN A 11 -9.712 -14.792 -3.399 1.00 0.00 C ATOM 129 CG GLN A 11 -8.979 -14.025 -2.315 1.00 0.00 C ATOM 130 CD GLN A 11 -8.573 -14.904 -1.154 1.00 0.00 C ATOM 131 OE1 GLN A 11 -7.736 -15.796 -1.298 1.00 0.00 O ATOM 132 NE2 GLN A 11 -9.160 -14.663 0.006 1.00 0.00 N ATOM 0 H GLN A 11 -8.339 -12.850 -4.451 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.560 -14.562 -5.362 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.599 -15.255 -2.968 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.073 -15.599 -3.756 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.090 -13.560 -2.742 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.617 -13.220 -1.951 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.848 -13.914 0.083 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.924 -15.226 0.823 1.00 0.00 H new ATOM 141 N ASN A 12 -11.120 -11.718 -4.728 1.00 0.00 N ATOM 142 CA ASN A 12 -12.064 -10.630 -4.442 1.00 0.00 C ATOM 143 C ASN A 12 -11.850 -10.050 -3.045 1.00 0.00 C ATOM 144 O ASN A 12 -11.799 -10.778 -2.051 1.00 0.00 O ATOM 145 CB ASN A 12 -13.516 -11.099 -4.599 1.00 0.00 C ATOM 146 CG ASN A 12 -14.288 -10.276 -5.611 1.00 0.00 C ATOM 147 OD1 ASN A 12 -13.758 -9.894 -6.654 1.00 0.00 O ATOM 148 ND2 ASN A 12 -15.544 -9.989 -5.309 1.00 0.00 N ATOM 0 H ASN A 12 -10.405 -11.470 -5.412 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.871 -9.843 -5.171 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.525 -12.145 -4.904 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -14.018 -11.045 -3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -16.109 -9.433 -5.951 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -15.948 -10.324 -4.434 1.00 0.00 H new ATOM 155 N ILE A 13 -11.728 -8.732 -2.977 1.00 0.00 N ATOM 156 CA ILE A 13 -11.545 -8.036 -1.712 1.00 0.00 C ATOM 157 C ILE A 13 -12.890 -7.721 -1.069 1.00 0.00 C ATOM 158 O ILE A 13 -13.580 -6.781 -1.470 1.00 0.00 O ATOM 159 CB ILE A 13 -10.753 -6.729 -1.899 1.00 0.00 C ATOM 160 CG1 ILE A 13 -9.515 -6.983 -2.750 1.00 0.00 C ATOM 161 CG2 ILE A 13 -10.362 -6.131 -0.554 1.00 0.00 C ATOM 162 CD1 ILE A 13 -9.066 -5.777 -3.540 1.00 0.00 C ATOM 0 H ILE A 13 -11.753 -8.119 -3.792 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.978 -8.699 -1.059 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.392 -6.011 -2.413 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -8.700 -7.307 -2.103 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -9.720 -7.802 -3.439 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.804 -5.209 -0.714 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -11.261 -5.915 0.023 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.741 -6.841 -0.007 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.180 -6.032 -4.122 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.865 -5.465 -4.213 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.829 -4.962 -2.856 1.00 0.00 H new ATOM 174 N GLY A 14 -13.256 -8.514 -0.075 1.00 0.00 N ATOM 175 CA GLY A 14 -14.511 -8.309 0.612 1.00 0.00 C ATOM 176 C GLY A 14 -14.313 -7.715 1.984 1.00 0.00 C ATOM 177 O GLY A 14 -15.229 -7.704 2.804 1.00 0.00 O ATOM 0 H GLY A 14 -12.703 -9.299 0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -15.145 -7.650 0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -15.035 -9.260 0.701 1.00 0.00 H new ATOM 181 N ASP A 15 -13.096 -7.259 2.245 1.00 0.00 N ATOM 182 CA ASP A 15 -12.737 -6.686 3.538 1.00 0.00 C ATOM 183 C ASP A 15 -13.421 -5.343 3.738 1.00 0.00 C ATOM 184 O ASP A 15 -14.145 -4.865 2.866 1.00 0.00 O ATOM 185 CB ASP A 15 -11.219 -6.509 3.650 1.00 0.00 C ATOM 186 CG ASP A 15 -10.465 -7.822 3.598 1.00 0.00 C ATOM 187 OD1 ASP A 15 -10.559 -8.530 2.574 1.00 0.00 O ATOM 188 OD2 ASP A 15 -9.768 -8.155 4.581 1.00 0.00 O ATOM 0 H ASP A 15 -12.331 -7.275 1.570 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.072 -7.375 4.313 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.873 -5.865 2.841 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.986 -5.999 4.585 1.00 0.00 H new ATOM 193 N ARG A 16 -13.180 -4.724 4.883 1.00 0.00 N ATOM 194 CA ARG A 16 -13.784 -3.435 5.179 1.00 0.00 C ATOM 195 C ARG A 16 -12.870 -2.296 4.739 1.00 0.00 C ATOM 196 O ARG A 16 -13.342 -1.256 4.277 1.00 0.00 O ATOM 197 CB ARG A 16 -14.113 -3.317 6.668 1.00 0.00 C ATOM 198 CG ARG A 16 -13.064 -3.908 7.586 1.00 0.00 C ATOM 199 CD ARG A 16 -12.650 -2.924 8.667 1.00 0.00 C ATOM 200 NE ARG A 16 -11.421 -3.347 9.330 1.00 0.00 N ATOM 201 CZ ARG A 16 -11.363 -3.811 10.578 1.00 0.00 C ATOM 202 NH1 ARG A 16 -12.423 -3.730 11.373 1.00 0.00 N ATOM 203 NH2 ARG A 16 -10.225 -4.313 11.046 1.00 0.00 N ATOM 0 H ARG A 16 -12.575 -5.090 5.618 1.00 0.00 H new ATOM 0 HA ARG A 16 -14.716 -3.362 4.618 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -14.245 -2.264 6.917 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -15.066 -3.811 6.858 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -13.453 -4.815 8.048 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.190 -4.198 7.002 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -12.507 -1.937 8.227 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.449 -2.832 9.403 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.549 -3.283 8.804 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -13.287 -3.311 11.030 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.373 -4.087 12.327 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.398 -4.343 10.450 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.179 -4.668 12.001 1.00 0.00 H new ATOM 217 N TYR A 17 -11.568 -2.533 4.782 1.00 0.00 N ATOM 218 CA TYR A 17 -10.610 -1.556 4.291 1.00 0.00 C ATOM 219 C TYR A 17 -9.779 -2.228 3.207 1.00 0.00 C ATOM 220 O TYR A 17 -9.698 -3.457 3.175 1.00 0.00 O ATOM 221 CB TYR A 17 -9.709 -1.058 5.430 1.00 0.00 C ATOM 222 CG TYR A 17 -9.537 0.443 5.451 1.00 0.00 C ATOM 223 CD1 TYR A 17 -10.649 1.272 5.443 1.00 0.00 C ATOM 224 CD2 TYR A 17 -8.281 1.029 5.498 1.00 0.00 C ATOM 225 CE1 TYR A 17 -10.519 2.644 5.478 1.00 0.00 C ATOM 226 CE2 TYR A 17 -8.141 2.405 5.531 1.00 0.00 C ATOM 227 CZ TYR A 17 -9.266 3.208 5.523 1.00 0.00 C ATOM 228 OH TYR A 17 -9.144 4.581 5.561 1.00 0.00 O ATOM 0 H TYR A 17 -11.153 -3.389 5.150 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.131 -0.688 3.887 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.129 -1.381 6.383 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.729 -1.527 5.339 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.636 0.834 5.409 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.401 0.403 5.509 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.397 3.273 5.470 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.157 2.850 5.563 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.030 4.991 5.470 1.00 0.00 H new ATOM 238 N PHE A 18 -9.140 -1.453 2.344 1.00 0.00 N ATOM 239 CA PHE A 18 -8.311 -2.036 1.309 1.00 0.00 C ATOM 240 C PHE A 18 -7.340 -1.018 0.781 1.00 0.00 C ATOM 241 O PHE A 18 -7.510 0.188 0.956 1.00 0.00 O ATOM 242 CB PHE A 18 -9.139 -2.621 0.160 1.00 0.00 C ATOM 243 CG PHE A 18 -9.520 -1.630 -0.908 1.00 0.00 C ATOM 244 CD1 PHE A 18 -10.443 -0.627 -0.653 1.00 0.00 C ATOM 245 CD2 PHE A 18 -8.947 -1.703 -2.167 1.00 0.00 C ATOM 246 CE1 PHE A 18 -10.788 0.281 -1.634 1.00 0.00 C ATOM 247 CE2 PHE A 18 -9.289 -0.798 -3.152 1.00 0.00 C ATOM 248 CZ PHE A 18 -10.208 0.196 -2.886 1.00 0.00 C ATOM 0 H PHE A 18 -9.180 -0.434 2.341 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.761 -2.859 1.765 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.575 -3.432 -0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.048 -3.059 0.572 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.897 -0.555 0.324 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -8.224 -2.477 -2.381 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.510 1.056 -1.424 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.837 -0.868 -4.130 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.474 0.907 -3.655 1.00 0.00 H new ATOM 258 N LEU A 19 -6.304 -1.525 0.171 1.00 0.00 N ATOM 259 CA LEU A 19 -5.226 -0.701 -0.322 1.00 0.00 C ATOM 260 C LEU A 19 -5.001 -0.973 -1.800 1.00 0.00 C ATOM 261 O LEU A 19 -5.169 -2.099 -2.249 1.00 0.00 O ATOM 262 CB LEU A 19 -3.978 -0.973 0.490 1.00 0.00 C ATOM 263 CG LEU A 19 -3.753 0.033 1.616 1.00 0.00 C ATOM 264 CD1 LEU A 19 -3.376 1.386 1.057 1.00 0.00 C ATOM 265 CD2 LEU A 19 -4.963 0.135 2.525 1.00 0.00 C ATOM 0 H LEU A 19 -6.180 -2.523 -0.000 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.482 0.353 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.042 -1.974 0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.113 -0.963 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.923 -0.329 2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.220 2.088 1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.458 1.297 0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.178 1.750 0.415 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.765 0.860 3.314 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.828 0.457 1.945 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.167 -0.839 2.970 1.00 0.00 H new ATOM 277 N LYS A 20 -4.709 0.063 -2.570 1.00 0.00 N ATOM 278 CA LYS A 20 -4.544 -0.084 -4.011 1.00 0.00 C ATOM 279 C LYS A 20 -3.780 1.116 -4.565 1.00 0.00 C ATOM 280 O LYS A 20 -3.938 2.227 -4.049 1.00 0.00 O ATOM 281 CB LYS A 20 -5.923 -0.244 -4.681 1.00 0.00 C ATOM 282 CG LYS A 20 -6.282 0.833 -5.694 1.00 0.00 C ATOM 283 CD LYS A 20 -7.244 1.851 -5.109 1.00 0.00 C ATOM 284 CE LYS A 20 -7.780 2.779 -6.183 1.00 0.00 C ATOM 285 NZ LYS A 20 -9.265 2.804 -6.209 1.00 0.00 N ATOM 0 H LYS A 20 -4.581 1.014 -2.224 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.963 -0.980 -4.229 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.957 -1.213 -5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.687 -0.258 -3.904 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.375 1.338 -6.026 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.730 0.371 -6.574 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.073 1.335 -4.624 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.737 2.434 -4.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.404 3.787 -6.011 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.406 2.461 -7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.588 3.450 -6.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.625 1.847 -6.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.623 3.132 -5.289 1.00 0.00 H new ATOM 299 N ALA A 21 -2.949 0.893 -5.593 1.00 0.00 N ATOM 300 CA ALA A 21 -2.170 1.981 -6.200 1.00 0.00 C ATOM 301 C ALA A 21 -1.275 1.482 -7.327 1.00 0.00 C ATOM 302 O ALA A 21 -1.116 2.162 -8.341 1.00 0.00 O ATOM 303 CB ALA A 21 -1.315 2.682 -5.156 1.00 0.00 C ATOM 0 H ALA A 21 -2.800 -0.022 -6.018 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.889 2.686 -6.618 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.747 3.483 -5.629 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.957 3.101 -4.381 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.627 1.965 -4.709 1.00 0.00 H new ATOM 309 N ILE A 22 -0.606 0.352 -7.087 1.00 0.00 N ATOM 310 CA ILE A 22 0.387 -0.184 -8.022 1.00 0.00 C ATOM 311 C ILE A 22 -0.131 -0.221 -9.461 1.00 0.00 C ATOM 312 O ILE A 22 0.606 0.085 -10.398 1.00 0.00 O ATOM 313 CB ILE A 22 0.826 -1.611 -7.620 1.00 0.00 C ATOM 314 CG1 ILE A 22 1.276 -1.653 -6.156 1.00 0.00 C ATOM 315 CG2 ILE A 22 1.937 -2.096 -8.536 1.00 0.00 C ATOM 316 CD1 ILE A 22 2.180 -2.824 -5.822 1.00 0.00 C ATOM 0 H ILE A 22 -0.735 -0.213 -6.248 1.00 0.00 H new ATOM 0 HA ILE A 22 1.240 0.493 -7.972 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.030 -2.277 -7.727 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.798 -0.726 -5.920 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.394 -1.694 -5.517 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.237 -3.102 -8.243 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.580 -2.110 -9.566 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.792 -1.425 -8.458 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.455 -2.783 -4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.655 -3.758 -6.024 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.081 -2.774 -6.434 1.00 0.00 H new ATOM 328 N ASP A 23 -1.406 -0.568 -9.609 1.00 0.00 N ATOM 329 CA ASP A 23 -2.075 -0.634 -10.913 1.00 0.00 C ATOM 330 C ASP A 23 -3.397 -1.349 -10.756 1.00 0.00 C ATOM 331 O ASP A 23 -4.286 -1.260 -11.602 1.00 0.00 O ATOM 332 CB ASP A 23 -1.238 -1.384 -11.952 1.00 0.00 C ATOM 333 CG ASP A 23 -1.359 -0.768 -13.327 1.00 0.00 C ATOM 334 OD1 ASP A 23 -0.833 0.340 -13.527 1.00 0.00 O ATOM 335 OD2 ASP A 23 -1.971 -1.390 -14.220 1.00 0.00 O ATOM 0 H ASP A 23 -2.011 -0.814 -8.826 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.218 0.389 -11.263 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.192 -1.383 -11.645 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.557 -2.425 -11.992 1.00 0.00 H new ATOM 340 N GLN A 24 -3.501 -2.069 -9.659 1.00 0.00 N ATOM 341 CA GLN A 24 -4.677 -2.846 -9.348 1.00 0.00 C ATOM 342 C GLN A 24 -5.058 -2.627 -7.897 1.00 0.00 C ATOM 343 O GLN A 24 -4.415 -1.840 -7.195 1.00 0.00 O ATOM 344 CB GLN A 24 -4.415 -4.333 -9.601 1.00 0.00 C ATOM 345 CG GLN A 24 -3.087 -4.820 -9.055 1.00 0.00 C ATOM 346 CD GLN A 24 -2.001 -4.847 -10.114 1.00 0.00 C ATOM 347 OE1 GLN A 24 -2.263 -4.597 -11.285 1.00 0.00 O ATOM 348 NE2 GLN A 24 -0.774 -5.139 -9.711 1.00 0.00 N ATOM 0 H GLN A 24 -2.766 -2.130 -8.955 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.496 -2.524 -9.991 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.218 -4.916 -9.151 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.447 -4.521 -10.674 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.775 -4.173 -8.235 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.212 -5.821 -8.641 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.595 -5.342 -8.727 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.008 -5.161 -10.384 1.00 0.00 H new ATOM 357 N TYR A 25 -6.021 -3.391 -7.426 1.00 0.00 N ATOM 358 CA TYR A 25 -6.430 -3.316 -6.035 1.00 0.00 C ATOM 359 C TYR A 25 -5.767 -4.422 -5.243 1.00 0.00 C ATOM 360 O TYR A 25 -5.257 -5.383 -5.818 1.00 0.00 O ATOM 361 CB TYR A 25 -7.951 -3.400 -5.905 1.00 0.00 C ATOM 362 CG TYR A 25 -8.695 -2.720 -7.029 1.00 0.00 C ATOM 363 CD1 TYR A 25 -8.495 -1.372 -7.312 1.00 0.00 C ATOM 364 CD2 TYR A 25 -9.589 -3.431 -7.814 1.00 0.00 C ATOM 365 CE1 TYR A 25 -9.171 -0.756 -8.349 1.00 0.00 C ATOM 366 CE2 TYR A 25 -10.270 -2.821 -8.852 1.00 0.00 C ATOM 367 CZ TYR A 25 -10.057 -1.485 -9.117 1.00 0.00 C ATOM 368 OH TYR A 25 -10.725 -0.879 -10.161 1.00 0.00 O ATOM 0 H TYR A 25 -6.537 -4.072 -7.984 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.114 -2.353 -5.633 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.246 -4.449 -5.868 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.251 -2.951 -4.958 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.802 -0.799 -6.713 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.757 -4.479 -7.612 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.007 0.291 -8.557 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.966 -3.389 -9.452 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.309 -1.533 -10.599 1.00 0.00 H new ATOM 378 N TRP A 26 -5.632 -4.203 -3.953 1.00 0.00 N ATOM 379 CA TRP A 26 -4.905 -5.118 -3.097 1.00 0.00 C ATOM 380 C TRP A 26 -5.602 -5.256 -1.751 1.00 0.00 C ATOM 381 O TRP A 26 -6.680 -4.702 -1.526 1.00 0.00 O ATOM 382 CB TRP A 26 -3.485 -4.606 -2.861 1.00 0.00 C ATOM 383 CG TRP A 26 -2.665 -4.459 -4.102 1.00 0.00 C ATOM 384 CD1 TRP A 26 -2.603 -3.376 -4.929 1.00 0.00 C ATOM 385 CD2 TRP A 26 -1.778 -5.429 -4.644 1.00 0.00 C ATOM 386 NE1 TRP A 26 -1.707 -3.607 -5.941 1.00 0.00 N ATOM 387 CE2 TRP A 26 -1.196 -4.868 -5.792 1.00 0.00 C ATOM 388 CE3 TRP A 26 -1.420 -6.718 -4.262 1.00 0.00 C ATOM 389 CZ2 TRP A 26 -0.271 -5.555 -6.564 1.00 0.00 C ATOM 390 CZ3 TRP A 26 -0.501 -7.402 -5.031 1.00 0.00 C ATOM 391 CH2 TRP A 26 0.063 -6.816 -6.169 1.00 0.00 C ATOM 0 H TRP A 26 -6.019 -3.392 -3.470 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.871 -6.088 -3.593 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.539 -3.639 -2.360 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -2.974 -5.289 -2.182 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.176 -2.469 -4.805 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.462 -2.949 -6.681 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.852 -7.173 -3.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.168 -5.108 -7.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.213 -8.404 -4.750 1.00 0.00 H new ATOM 0 HH2 TRP A 26 0.781 -7.377 -6.749 1.00 0.00 H new ATOM 402 N HIS A 27 -4.891 -5.855 -0.819 1.00 0.00 N ATOM 403 CA HIS A 27 -5.332 -5.947 0.561 1.00 0.00 C ATOM 404 C HIS A 27 -4.403 -5.120 1.442 1.00 0.00 C ATOM 405 O HIS A 27 -3.405 -4.579 0.958 1.00 0.00 O ATOM 406 CB HIS A 27 -5.310 -7.401 1.024 1.00 0.00 C ATOM 407 CG HIS A 27 -6.532 -8.182 0.663 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.474 -9.249 -0.192 1.00 0.00 N ATOM 409 CD2 HIS A 27 -7.811 -8.021 1.074 1.00 0.00 C ATOM 410 CE1 HIS A 27 -7.701 -9.720 -0.288 1.00 0.00 C ATOM 411 NE2 HIS A 27 -8.557 -9.005 0.468 1.00 0.00 N ATOM 0 H HIS A 27 -3.987 -6.294 -0.996 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.351 -5.566 0.637 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.438 -7.894 0.593 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.186 -7.423 2.107 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.177 -7.263 1.750 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.984 -10.568 -0.894 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.560 -9.162 0.571 1.00 0.00 H new ATOM 419 N GLU A 28 -4.688 -5.079 2.739 1.00 0.00 N ATOM 420 CA GLU A 28 -3.862 -4.353 3.685 1.00 0.00 C ATOM 421 C GLU A 28 -2.467 -4.971 3.792 1.00 0.00 C ATOM 422 O GLU A 28 -1.459 -4.282 3.642 1.00 0.00 O ATOM 423 CB GLU A 28 -4.538 -4.360 5.049 1.00 0.00 C ATOM 424 CG GLU A 28 -5.994 -3.925 5.023 1.00 0.00 C ATOM 425 CD GLU A 28 -6.512 -3.593 6.406 1.00 0.00 C ATOM 426 OE1 GLU A 28 -5.892 -2.751 7.090 1.00 0.00 O ATOM 427 OE2 GLU A 28 -7.530 -4.184 6.828 1.00 0.00 O ATOM 0 H GLU A 28 -5.493 -5.546 3.158 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.748 -3.328 3.331 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.478 -5.365 5.467 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.985 -3.702 5.720 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.100 -3.053 4.377 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.602 -4.719 4.589 1.00 0.00 H new ATOM 434 N ASP A 29 -2.419 -6.278 4.035 1.00 0.00 N ATOM 435 CA ASP A 29 -1.150 -6.991 4.175 1.00 0.00 C ATOM 436 C ASP A 29 -0.677 -7.521 2.833 1.00 0.00 C ATOM 437 O ASP A 29 0.310 -8.252 2.744 1.00 0.00 O ATOM 438 CB ASP A 29 -1.288 -8.143 5.173 1.00 0.00 C ATOM 439 CG ASP A 29 -0.021 -8.374 5.971 1.00 0.00 C ATOM 440 OD1 ASP A 29 0.413 -7.448 6.691 1.00 0.00 O ATOM 441 OD2 ASP A 29 0.541 -9.487 5.898 1.00 0.00 O ATOM 0 H ASP A 29 -3.245 -6.867 4.139 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.408 -6.286 4.551 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.110 -7.931 5.856 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -1.547 -9.056 4.636 1.00 0.00 H new ATOM 446 N CYS A 30 -1.373 -7.118 1.791 1.00 0.00 N ATOM 447 CA CYS A 30 -1.031 -7.517 0.446 1.00 0.00 C ATOM 448 C CYS A 30 -0.238 -6.419 -0.247 1.00 0.00 C ATOM 449 O CYS A 30 0.915 -6.628 -0.639 1.00 0.00 O ATOM 450 CB CYS A 30 -2.307 -7.862 -0.307 1.00 0.00 C ATOM 451 SG CYS A 30 -2.980 -9.485 0.177 1.00 0.00 S ATOM 0 H CYS A 30 -2.188 -6.507 1.854 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.395 -8.402 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.055 -7.091 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.106 -7.860 -1.378 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.269 -9.489 0.006 1.00 0.00 H new ATOM 456 N LEU A 31 -0.786 -5.216 -0.246 1.00 0.00 N ATOM 457 CA LEU A 31 -0.051 -4.061 -0.736 1.00 0.00 C ATOM 458 C LEU A 31 0.825 -3.485 0.366 1.00 0.00 C ATOM 459 O LEU A 31 0.600 -2.373 0.840 1.00 0.00 O ATOM 460 CB LEU A 31 -0.987 -2.975 -1.267 1.00 0.00 C ATOM 461 CG LEU A 31 -0.506 -2.265 -2.542 1.00 0.00 C ATOM 462 CD1 LEU A 31 -1.431 -1.115 -2.887 1.00 0.00 C ATOM 463 CD2 LEU A 31 0.926 -1.762 -2.391 1.00 0.00 C ATOM 0 H LEU A 31 -1.729 -5.013 0.085 1.00 0.00 H new ATOM 0 HA LEU A 31 0.575 -4.401 -1.561 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.961 -3.422 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.131 -2.228 -0.486 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.524 -2.991 -3.355 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.077 -0.622 -3.792 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.439 -1.496 -3.052 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.443 -0.399 -2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.236 -1.265 -3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.978 -1.057 -1.562 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.589 -2.605 -2.193 1.00 0.00 H new ATOM 475 N SER A 32 1.877 -4.202 0.705 1.00 0.00 N ATOM 476 CA SER A 32 2.856 -3.687 1.634 1.00 0.00 C ATOM 477 C SER A 32 4.265 -3.796 1.061 1.00 0.00 C ATOM 478 O SER A 32 4.626 -3.034 0.173 1.00 0.00 O ATOM 479 CB SER A 32 2.741 -4.388 2.988 1.00 0.00 C ATOM 480 OG SER A 32 1.384 -4.534 3.377 1.00 0.00 O ATOM 0 H SER A 32 2.074 -5.139 0.352 1.00 0.00 H new ATOM 0 HA SER A 32 2.652 -2.628 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.214 -5.369 2.934 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.279 -3.816 3.744 1.00 0.00 H new ATOM 0 HG SER A 32 1.339 -4.986 4.245 1.00 0.00 H new ATOM 486 N CYS A 33 5.090 -4.646 1.633 1.00 0.00 N ATOM 487 CA CYS A 33 6.458 -4.794 1.169 1.00 0.00 C ATOM 488 C CYS A 33 6.794 -6.221 0.762 1.00 0.00 C ATOM 489 O CYS A 33 6.155 -7.165 1.210 1.00 0.00 O ATOM 490 CB CYS A 33 7.423 -4.329 2.227 1.00 0.00 C ATOM 491 SG CYS A 33 9.036 -3.847 1.567 1.00 0.00 S ATOM 0 H CYS A 33 4.841 -5.246 2.419 1.00 0.00 H new ATOM 0 HA CYS A 33 6.553 -4.172 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 33 6.988 -3.482 2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.561 -5.126 2.958 1.00 0.00 H new ATOM 0 HG CYS A 33 9.918 -3.861 2.522 1.00 0.00 H new ATOM 496 N ASP A 34 7.936 -6.359 0.102 1.00 0.00 N ATOM 497 CA ASP A 34 8.522 -7.664 -0.189 1.00 0.00 C ATOM 498 C ASP A 34 9.541 -8.024 0.880 1.00 0.00 C ATOM 499 O ASP A 34 9.411 -9.034 1.570 1.00 0.00 O ATOM 500 CB ASP A 34 9.216 -7.649 -1.556 1.00 0.00 C ATOM 501 CG ASP A 34 9.818 -8.990 -1.951 1.00 0.00 C ATOM 502 OD1 ASP A 34 9.477 -10.024 -1.333 1.00 0.00 O ATOM 503 OD2 ASP A 34 10.631 -9.019 -2.901 1.00 0.00 O ATOM 0 H ASP A 34 8.483 -5.572 -0.247 1.00 0.00 H new ATOM 0 HA ASP A 34 7.722 -8.404 -0.201 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.496 -7.346 -2.316 1.00 0.00 H new ATOM 0 HB3 ASP A 34 10.004 -6.896 -1.545 1.00 0.00 H new ATOM 508 N LEU A 35 10.569 -7.194 0.987 1.00 0.00 N ATOM 509 CA LEU A 35 11.670 -7.428 1.917 1.00 0.00 C ATOM 510 C LEU A 35 11.193 -7.412 3.369 1.00 0.00 C ATOM 511 O LEU A 35 11.666 -8.198 4.193 1.00 0.00 O ATOM 512 CB LEU A 35 12.773 -6.384 1.709 1.00 0.00 C ATOM 513 CG LEU A 35 13.872 -6.373 2.773 1.00 0.00 C ATOM 514 CD1 LEU A 35 14.546 -7.733 2.865 1.00 0.00 C ATOM 515 CD2 LEU A 35 14.900 -5.299 2.465 1.00 0.00 C ATOM 0 H LEU A 35 10.665 -6.342 0.435 1.00 0.00 H new ATOM 0 HA LEU A 35 12.073 -8.419 1.711 1.00 0.00 H new ATOM 0 HB2 LEU A 35 13.234 -6.555 0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 35 12.314 -5.396 1.675 1.00 0.00 H new ATOM 0 HG LEU A 35 13.411 -6.150 3.735 1.00 0.00 H new ATOM 0 HD11 LEU A 35 15.324 -7.703 3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 35 13.807 -8.488 3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 35 14.991 -7.984 1.902 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.674 -5.306 3.232 1.00 0.00 H new ATOM 0 HD22 LEU A 35 15.351 -5.495 1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 35 14.414 -4.324 2.449 1.00 0.00 H new ATOM 527 N CYS A 36 10.236 -6.542 3.675 1.00 0.00 N ATOM 528 CA CYS A 36 9.674 -6.468 5.020 1.00 0.00 C ATOM 529 C CYS A 36 8.933 -7.763 5.381 1.00 0.00 C ATOM 530 O CYS A 36 8.734 -8.066 6.559 1.00 0.00 O ATOM 531 CB CYS A 36 8.737 -5.266 5.138 1.00 0.00 C ATOM 532 SG CYS A 36 9.593 -3.661 5.348 1.00 0.00 S ATOM 0 H CYS A 36 9.834 -5.879 3.012 1.00 0.00 H new ATOM 0 HA CYS A 36 10.496 -6.343 5.725 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.113 -5.218 4.246 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.070 -5.422 5.986 1.00 0.00 H new ATOM 0 HG CYS A 36 10.518 -3.541 4.443 1.00 0.00 H new ATOM 537 N GLY A 37 8.640 -8.576 4.370 1.00 0.00 N ATOM 538 CA GLY A 37 8.081 -9.894 4.613 1.00 0.00 C ATOM 539 C GLY A 37 6.575 -9.947 4.466 1.00 0.00 C ATOM 540 O GLY A 37 5.944 -10.926 4.862 1.00 0.00 O ATOM 0 H GLY A 37 8.780 -8.345 3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.531 -10.604 3.920 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.352 -10.215 5.619 1.00 0.00 H new ATOM 710 N TYR A 48 6.784 2.560 -6.554 1.00 0.00 N ATOM 711 CA TYR A 48 8.215 2.414 -6.441 1.00 0.00 C ATOM 712 C TYR A 48 8.582 1.069 -5.825 1.00 0.00 C ATOM 713 O TYR A 48 8.690 0.930 -4.605 1.00 0.00 O ATOM 714 CB TYR A 48 8.837 3.550 -5.633 1.00 0.00 C ATOM 715 CG TYR A 48 10.324 3.383 -5.451 1.00 0.00 C ATOM 716 CD1 TYR A 48 11.175 3.390 -6.549 1.00 0.00 C ATOM 717 CD2 TYR A 48 10.872 3.191 -4.192 1.00 0.00 C ATOM 718 CE1 TYR A 48 12.536 3.215 -6.393 1.00 0.00 C ATOM 719 CE2 TYR A 48 12.231 3.012 -4.030 1.00 0.00 C ATOM 720 CZ TYR A 48 13.059 3.025 -5.133 1.00 0.00 C ATOM 721 OH TYR A 48 14.415 2.848 -4.976 1.00 0.00 O ATOM 0 HA TYR A 48 8.621 2.458 -7.452 1.00 0.00 H new ATOM 0 HB2 TYR A 48 8.640 4.498 -6.134 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.358 3.600 -4.655 1.00 0.00 H new ATOM 0 HD1 TYR A 48 10.767 3.534 -7.538 1.00 0.00 H new ATOM 0 HD2 TYR A 48 10.227 3.181 -3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 48 13.187 3.227 -7.255 1.00 0.00 H new ATOM 0 HE2 TYR A 48 12.644 2.862 -3.044 1.00 0.00 H new ATOM 0 HH TYR A 48 14.621 2.728 -4.025 1.00 0.00 H new ATOM 731 N TYR A 49 8.881 0.121 -6.689 1.00 0.00 N ATOM 732 CA TYR A 49 9.449 -1.139 -6.272 1.00 0.00 C ATOM 733 C TYR A 49 10.766 -1.326 -7.013 1.00 0.00 C ATOM 734 O TYR A 49 11.042 -0.609 -7.975 1.00 0.00 O ATOM 735 CB TYR A 49 8.477 -2.296 -6.527 1.00 0.00 C ATOM 736 CG TYR A 49 8.080 -2.496 -7.973 1.00 0.00 C ATOM 737 CD1 TYR A 49 8.920 -3.174 -8.850 1.00 0.00 C ATOM 738 CD2 TYR A 49 6.865 -2.020 -8.459 1.00 0.00 C ATOM 739 CE1 TYR A 49 8.563 -3.368 -10.169 1.00 0.00 C ATOM 740 CE2 TYR A 49 6.504 -2.213 -9.777 1.00 0.00 C ATOM 741 CZ TYR A 49 7.357 -2.885 -10.628 1.00 0.00 C ATOM 742 OH TYR A 49 6.995 -3.080 -11.940 1.00 0.00 O ATOM 0 H TYR A 49 8.737 0.204 -7.695 1.00 0.00 H new ATOM 0 HA TYR A 49 9.635 -1.133 -5.198 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.930 -3.217 -6.160 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.575 -2.128 -5.939 1.00 0.00 H new ATOM 0 HD1 TYR A 49 9.866 -3.554 -8.494 1.00 0.00 H new ATOM 0 HD2 TYR A 49 6.196 -1.492 -7.795 1.00 0.00 H new ATOM 0 HE1 TYR A 49 9.226 -3.896 -10.838 1.00 0.00 H new ATOM 0 HE2 TYR A 49 5.558 -1.840 -10.141 1.00 0.00 H new ATOM 0 HH TYR A 49 6.115 -2.678 -12.100 1.00 0.00 H new ATOM 752 N LYS A 50 11.621 -2.192 -6.511 1.00 0.00 N ATOM 753 CA LYS A 50 12.948 -2.351 -7.077 1.00 0.00 C ATOM 754 C LYS A 50 12.917 -3.244 -8.309 1.00 0.00 C ATOM 755 O LYS A 50 11.908 -3.894 -8.570 1.00 0.00 O ATOM 756 CB LYS A 50 13.883 -2.919 -6.019 1.00 0.00 C ATOM 757 CG LYS A 50 14.927 -1.924 -5.544 1.00 0.00 C ATOM 758 CD LYS A 50 16.336 -2.449 -5.754 1.00 0.00 C ATOM 759 CE LYS A 50 17.360 -1.330 -5.693 1.00 0.00 C ATOM 760 NZ LYS A 50 18.617 -1.769 -5.038 1.00 0.00 N ATOM 0 H LYS A 50 11.423 -2.797 -5.714 1.00 0.00 H new ATOM 0 HA LYS A 50 13.316 -1.375 -7.393 1.00 0.00 H new ATOM 0 HB2 LYS A 50 13.294 -3.253 -5.165 1.00 0.00 H new ATOM 0 HB3 LYS A 50 14.386 -3.798 -6.422 1.00 0.00 H new ATOM 0 HG2 LYS A 50 14.805 -0.983 -6.081 1.00 0.00 H new ATOM 0 HG3 LYS A 50 14.772 -1.710 -4.487 1.00 0.00 H new ATOM 0 HD2 LYS A 50 16.565 -3.195 -4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 50 16.399 -2.949 -6.720 1.00 0.00 H new ATOM 0 HE2 LYS A 50 17.579 -0.982 -6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 50 16.942 -0.484 -5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 19.291 -0.978 -5.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 18.413 -2.078 -4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 19.029 -2.560 -5.573 1.00 0.00 H new ATOM 774 N LEU A 51 14.018 -3.209 -9.072 1.00 0.00 N ATOM 775 CA LEU A 51 14.181 -3.937 -10.341 1.00 0.00 C ATOM 776 C LEU A 51 13.316 -5.189 -10.420 1.00 0.00 C ATOM 777 O LEU A 51 12.398 -5.268 -11.236 1.00 0.00 O ATOM 778 CB LEU A 51 15.652 -4.319 -10.535 1.00 0.00 C ATOM 779 CG LEU A 51 16.558 -4.043 -9.332 1.00 0.00 C ATOM 780 CD1 LEU A 51 16.756 -5.305 -8.508 1.00 0.00 C ATOM 781 CD2 LEU A 51 17.895 -3.489 -9.790 1.00 0.00 C ATOM 0 H LEU A 51 14.840 -2.661 -8.819 1.00 0.00 H new ATOM 0 HA LEU A 51 13.853 -3.267 -11.136 1.00 0.00 H new ATOM 0 HB2 LEU A 51 15.707 -5.381 -10.776 1.00 0.00 H new ATOM 0 HB3 LEU A 51 16.042 -3.776 -11.396 1.00 0.00 H new ATOM 0 HG LEU A 51 16.074 -3.297 -8.702 1.00 0.00 H new ATOM 0 HD11 LEU A 51 17.403 -5.087 -7.658 1.00 0.00 H new ATOM 0 HD12 LEU A 51 15.790 -5.659 -8.148 1.00 0.00 H new ATOM 0 HD13 LEU A 51 17.217 -6.075 -9.127 1.00 0.00 H new ATOM 0 HD21 LEU A 51 18.526 -3.299 -8.922 1.00 0.00 H new ATOM 0 HD22 LEU A 51 18.384 -4.212 -10.443 1.00 0.00 H new ATOM 0 HD23 LEU A 51 17.736 -2.558 -10.334 1.00 0.00 H new ATOM 793 N GLY A 52 13.565 -6.124 -9.521 1.00 0.00 N ATOM 794 CA GLY A 52 12.767 -7.331 -9.467 1.00 0.00 C ATOM 795 C GLY A 52 12.392 -7.697 -8.050 1.00 0.00 C ATOM 796 O GLY A 52 12.238 -8.874 -7.723 1.00 0.00 O ATOM 0 H GLY A 52 14.308 -6.070 -8.824 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.861 -7.194 -10.058 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.322 -8.153 -9.919 1.00 0.00 H new ATOM 800 N ARG A 53 12.229 -6.685 -7.207 1.00 0.00 N ATOM 801 CA ARG A 53 11.842 -6.904 -5.821 1.00 0.00 C ATOM 802 C ARG A 53 11.058 -5.711 -5.317 1.00 0.00 C ATOM 803 O ARG A 53 11.586 -4.608 -5.217 1.00 0.00 O ATOM 804 CB ARG A 53 13.061 -7.146 -4.917 1.00 0.00 C ATOM 805 CG ARG A 53 14.404 -6.829 -5.555 1.00 0.00 C ATOM 806 CD ARG A 53 15.553 -7.174 -4.623 1.00 0.00 C ATOM 807 NE ARG A 53 16.524 -8.063 -5.256 1.00 0.00 N ATOM 808 CZ ARG A 53 17.275 -8.946 -4.590 1.00 0.00 C ATOM 809 NH1 ARG A 53 17.137 -9.079 -3.275 1.00 0.00 N ATOM 810 NH2 ARG A 53 18.157 -9.695 -5.242 1.00 0.00 N ATOM 0 H ARG A 53 12.359 -5.705 -7.460 1.00 0.00 H new ATOM 0 HA ARG A 53 11.221 -7.799 -5.785 1.00 0.00 H new ATOM 0 HB2 ARG A 53 12.952 -6.543 -4.016 1.00 0.00 H new ATOM 0 HB3 ARG A 53 13.061 -8.190 -4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 53 14.508 -7.387 -6.486 1.00 0.00 H new ATOM 0 HG3 ARG A 53 14.446 -5.770 -5.812 1.00 0.00 H new ATOM 0 HD2 ARG A 53 16.052 -6.257 -4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 53 15.160 -7.648 -3.723 1.00 0.00 H new ATOM 0 HE ARG A 53 16.636 -8.007 -6.268 1.00 0.00 H new ATOM 0 HH11 ARG A 53 16.458 -8.507 -2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 53 17.710 -9.753 -2.768 1.00 0.00 H new ATOM 0 HH21 ARG A 53 18.262 -9.597 -6.252 1.00 0.00 H new ATOM 0 HH22 ARG A 53 18.729 -10.368 -4.733 1.00 0.00 H new ATOM 824 N LYS A 54 9.789 -5.920 -5.046 1.00 0.00 N ATOM 825 CA LYS A 54 8.922 -4.844 -4.606 1.00 0.00 C ATOM 826 C LYS A 54 9.145 -4.528 -3.128 1.00 0.00 C ATOM 827 O LYS A 54 8.279 -4.761 -2.292 1.00 0.00 O ATOM 828 CB LYS A 54 7.462 -5.210 -4.870 1.00 0.00 C ATOM 829 CG LYS A 54 7.206 -5.771 -6.261 1.00 0.00 C ATOM 830 CD LYS A 54 6.029 -5.083 -6.937 1.00 0.00 C ATOM 831 CE LYS A 54 4.697 -5.554 -6.374 1.00 0.00 C ATOM 832 NZ LYS A 54 4.146 -6.697 -7.143 1.00 0.00 N ATOM 0 H LYS A 54 9.331 -6.828 -5.122 1.00 0.00 H new ATOM 0 HA LYS A 54 9.167 -3.947 -5.175 1.00 0.00 H new ATOM 0 HB2 LYS A 54 7.142 -5.943 -4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.844 -4.323 -4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 54 8.100 -5.649 -6.873 1.00 0.00 H new ATOM 0 HG3 LYS A 54 7.011 -6.841 -6.192 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.116 -4.004 -6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.060 -5.280 -8.009 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.826 -5.846 -5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.984 -4.729 -6.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.238 -6.989 -6.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.999 -6.411 -8.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.814 -7.493 -7.108 1.00 0.00 H new ATOM 846 N LEU A 55 10.299 -3.956 -2.824 1.00 0.00 N ATOM 847 CA LEU A 55 10.630 -3.568 -1.458 1.00 0.00 C ATOM 848 C LEU A 55 10.379 -2.076 -1.274 1.00 0.00 C ATOM 849 O LEU A 55 9.988 -1.396 -2.226 1.00 0.00 O ATOM 850 CB LEU A 55 12.081 -3.957 -1.132 1.00 0.00 C ATOM 851 CG LEU A 55 13.139 -2.850 -1.268 1.00 0.00 C ATOM 852 CD1 LEU A 55 14.498 -3.362 -0.816 1.00 0.00 C ATOM 853 CD2 LEU A 55 13.221 -2.346 -2.697 1.00 0.00 C ATOM 0 H LEU A 55 11.027 -3.748 -3.507 1.00 0.00 H new ATOM 0 HA LEU A 55 9.989 -4.102 -0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 55 12.111 -4.333 -0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 55 12.367 -4.783 -1.784 1.00 0.00 H new ATOM 0 HG LEU A 55 12.841 -2.018 -0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 55 15.238 -2.568 -0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 55 14.441 -3.674 0.227 1.00 0.00 H new ATOM 0 HD13 LEU A 55 14.790 -4.212 -1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 55 13.977 -1.564 -2.764 1.00 0.00 H new ATOM 0 HD22 LEU A 55 13.491 -3.169 -3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 55 12.254 -1.942 -2.997 1.00 0.00 H new ATOM 865 N CYS A 56 10.496 -1.577 -0.050 1.00 0.00 N ATOM 866 CA CYS A 56 10.174 -0.184 0.198 1.00 0.00 C ATOM 867 C CYS A 56 11.385 0.710 0.058 1.00 0.00 C ATOM 868 O CYS A 56 12.528 0.260 0.042 1.00 0.00 O ATOM 869 CB CYS A 56 9.525 0.033 1.574 1.00 0.00 C ATOM 870 SG CYS A 56 10.475 -0.573 3.013 1.00 0.00 S ATOM 0 H CYS A 56 10.804 -2.104 0.767 1.00 0.00 H new ATOM 0 HA CYS A 56 9.447 0.091 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 56 9.346 1.100 1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 56 8.551 -0.456 1.575 1.00 0.00 H new ATOM 0 HG CYS A 56 10.367 -1.866 3.091 1.00 0.00 H new ATOM 875 N ARG A 57 11.110 1.996 0.060 1.00 0.00 N ATOM 876 CA ARG A 57 12.157 3.011 0.020 1.00 0.00 C ATOM 877 C ARG A 57 12.800 3.154 1.398 1.00 0.00 C ATOM 878 O ARG A 57 13.705 3.965 1.599 1.00 0.00 O ATOM 879 CB ARG A 57 11.571 4.355 -0.435 1.00 0.00 C ATOM 880 CG ARG A 57 12.607 5.441 -0.697 1.00 0.00 C ATOM 881 CD ARG A 57 13.387 5.175 -1.970 1.00 0.00 C ATOM 882 NE ARG A 57 14.625 5.954 -2.050 1.00 0.00 N ATOM 883 CZ ARG A 57 15.008 6.621 -3.138 1.00 0.00 C ATOM 884 NH1 ARG A 57 14.184 6.754 -4.169 1.00 0.00 N ATOM 885 NH2 ARG A 57 16.199 7.199 -3.184 1.00 0.00 N ATOM 0 H ARG A 57 10.163 2.373 0.089 1.00 0.00 H new ATOM 0 HA ARG A 57 12.921 2.703 -0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.993 4.195 -1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.876 4.710 0.326 1.00 0.00 H new ATOM 0 HG2 ARG A 57 12.110 6.408 -0.770 1.00 0.00 H new ATOM 0 HG3 ARG A 57 13.295 5.499 0.146 1.00 0.00 H new ATOM 0 HD2 ARG A 57 13.627 4.113 -2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 57 12.760 5.408 -2.830 1.00 0.00 H new ATOM 0 HE ARG A 57 15.227 5.988 -1.227 1.00 0.00 H new ATOM 0 HH11 ARG A 57 13.251 6.344 -4.132 1.00 0.00 H new ATOM 0 HH12 ARG A 57 14.484 7.266 -4.999 1.00 0.00 H new ATOM 0 HH21 ARG A 57 16.828 7.135 -2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 57 16.487 7.708 -4.020 1.00 0.00 H new ATOM 899 N ARG A 58 12.284 2.399 2.362 1.00 0.00 N ATOM 900 CA ARG A 58 12.739 2.506 3.739 1.00 0.00 C ATOM 901 C ARG A 58 13.710 1.388 4.093 1.00 0.00 C ATOM 902 O ARG A 58 14.810 1.655 4.572 1.00 0.00 O ATOM 903 CB ARG A 58 11.549 2.512 4.706 1.00 0.00 C ATOM 904 CG ARG A 58 10.240 2.975 4.080 1.00 0.00 C ATOM 905 CD ARG A 58 10.314 4.421 3.607 1.00 0.00 C ATOM 906 NE ARG A 58 9.037 4.887 3.066 1.00 0.00 N ATOM 907 CZ ARG A 58 8.038 5.365 3.806 1.00 0.00 C ATOM 908 NH1 ARG A 58 8.173 5.483 5.120 1.00 0.00 N ATOM 909 NH2 ARG A 58 6.913 5.752 3.222 1.00 0.00 N ATOM 0 H ARG A 58 11.550 1.707 2.213 1.00 0.00 H new ATOM 0 HA ARG A 58 13.270 3.453 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.413 1.506 5.104 1.00 0.00 H new ATOM 0 HB3 ARG A 58 11.784 3.160 5.550 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.993 2.330 3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.434 2.872 4.807 1.00 0.00 H new ATOM 0 HD2 ARG A 58 10.610 5.060 4.439 1.00 0.00 H new ATOM 0 HD3 ARG A 58 11.087 4.514 2.844 1.00 0.00 H new ATOM 0 HE ARG A 58 8.903 4.843 2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 58 9.046 5.207 5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 58 7.404 5.850 5.681 1.00 0.00 H new ATOM 0 HH21 ARG A 58 6.814 5.683 2.209 1.00 0.00 H new ATOM 0 HH22 ARG A 58 6.146 6.119 3.785 1.00 0.00 H new ATOM 923 N ASP A 59 13.341 0.139 3.815 1.00 0.00 N ATOM 924 CA ASP A 59 14.244 -0.976 4.105 1.00 0.00 C ATOM 925 C ASP A 59 15.385 -1.015 3.096 1.00 0.00 C ATOM 926 O ASP A 59 16.487 -1.462 3.414 1.00 0.00 O ATOM 927 CB ASP A 59 13.512 -2.329 4.170 1.00 0.00 C ATOM 928 CG ASP A 59 12.789 -2.729 2.895 1.00 0.00 C ATOM 929 OD1 ASP A 59 13.166 -2.257 1.809 1.00 0.00 O ATOM 930 OD2 ASP A 59 11.861 -3.551 2.989 1.00 0.00 O ATOM 0 H ASP A 59 12.447 -0.124 3.400 1.00 0.00 H new ATOM 0 HA ASP A 59 14.661 -0.803 5.097 1.00 0.00 H new ATOM 0 HB2 ASP A 59 14.236 -3.105 4.418 1.00 0.00 H new ATOM 0 HB3 ASP A 59 12.789 -2.295 4.985 1.00 0.00 H new ATOM 935 N TYR A 60 15.154 -0.420 1.933 1.00 0.00 N ATOM 936 CA TYR A 60 16.195 -0.252 0.932 1.00 0.00 C ATOM 937 C TYR A 60 17.204 0.776 1.435 1.00 0.00 C ATOM 938 O TYR A 60 18.409 0.649 1.216 1.00 0.00 O ATOM 939 CB TYR A 60 15.569 0.188 -0.407 1.00 0.00 C ATOM 940 CG TYR A 60 16.345 1.252 -1.155 1.00 0.00 C ATOM 941 CD1 TYR A 60 16.205 2.600 -0.838 1.00 0.00 C ATOM 942 CD2 TYR A 60 17.217 0.905 -2.179 1.00 0.00 C ATOM 943 CE1 TYR A 60 16.915 3.567 -1.518 1.00 0.00 C ATOM 944 CE2 TYR A 60 17.933 1.870 -2.861 1.00 0.00 C ATOM 945 CZ TYR A 60 17.777 3.200 -2.527 1.00 0.00 C ATOM 946 OH TYR A 60 18.493 4.168 -3.195 1.00 0.00 O ATOM 0 H TYR A 60 14.246 -0.043 1.660 1.00 0.00 H new ATOM 0 HA TYR A 60 16.711 -1.197 0.764 1.00 0.00 H new ATOM 0 HB2 TYR A 60 15.469 -0.687 -1.049 1.00 0.00 H new ATOM 0 HB3 TYR A 60 14.562 0.560 -0.216 1.00 0.00 H new ATOM 0 HD1 TYR A 60 15.530 2.893 -0.047 1.00 0.00 H new ATOM 0 HD2 TYR A 60 17.337 -0.135 -2.446 1.00 0.00 H new ATOM 0 HE1 TYR A 60 16.795 4.609 -1.260 1.00 0.00 H new ATOM 0 HE2 TYR A 60 18.611 1.585 -3.652 1.00 0.00 H new ATOM 0 HH TYR A 60 19.056 3.746 -3.877 1.00 0.00 H new ATOM 1420 N LEU A 96 3.488 4.638 -2.764 1.00 0.00 N ATOM 1421 CA LEU A 96 2.267 5.407 -2.874 1.00 0.00 C ATOM 1422 C LEU A 96 1.078 4.511 -2.587 1.00 0.00 C ATOM 1423 O LEU A 96 0.838 3.550 -3.313 1.00 0.00 O ATOM 1424 CB LEU A 96 2.123 6.013 -4.271 1.00 0.00 C ATOM 1425 CG LEU A 96 2.549 5.104 -5.422 1.00 0.00 C ATOM 1426 CD1 LEU A 96 1.570 5.208 -6.579 1.00 0.00 C ATOM 1427 CD2 LEU A 96 3.954 5.461 -5.866 1.00 0.00 C ATOM 0 HA LEU A 96 2.306 6.220 -2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 96 1.081 6.297 -4.420 1.00 0.00 H new ATOM 0 HB3 LEU A 96 2.713 6.929 -4.315 1.00 0.00 H new ATOM 0 HG LEU A 96 2.545 4.070 -5.076 1.00 0.00 H new ATOM 0 HD11 LEU A 96 1.892 4.553 -7.388 1.00 0.00 H new ATOM 0 HD12 LEU A 96 0.577 4.909 -6.243 1.00 0.00 H new ATOM 0 HD13 LEU A 96 1.538 6.237 -6.937 1.00 0.00 H new ATOM 0 HD21 LEU A 96 4.253 4.809 -6.687 1.00 0.00 H new ATOM 0 HD22 LEU A 96 3.978 6.499 -6.199 1.00 0.00 H new ATOM 0 HD23 LEU A 96 4.643 5.332 -5.031 1.00 0.00 H new ATOM 1439 N ILE A 97 0.382 4.764 -1.495 1.00 0.00 N ATOM 1440 CA ILE A 97 -0.762 3.945 -1.138 1.00 0.00 C ATOM 1441 C ILE A 97 -1.841 4.755 -0.457 1.00 0.00 C ATOM 1442 O ILE A 97 -1.619 5.358 0.595 1.00 0.00 O ATOM 1443 CB ILE A 97 -0.410 2.765 -0.214 1.00 0.00 C ATOM 1444 CG1 ILE A 97 0.979 2.927 0.396 1.00 0.00 C ATOM 1445 CG2 ILE A 97 -0.509 1.460 -0.982 1.00 0.00 C ATOM 1446 CD1 ILE A 97 1.007 2.754 1.899 1.00 0.00 C ATOM 0 H ILE A 97 0.585 5.523 -0.845 1.00 0.00 H new ATOM 0 HA ILE A 97 -1.120 3.551 -2.089 1.00 0.00 H new ATOM 0 HB ILE A 97 -1.127 2.750 0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 97 1.652 2.199 -0.057 1.00 0.00 H new ATOM 0 HG13 ILE A 97 1.363 3.916 0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 97 -0.259 0.629 -0.322 1.00 0.00 H new ATOM 0 HG22 ILE A 97 -1.525 1.333 -1.355 1.00 0.00 H new ATOM 0 HG23 ILE A 97 0.186 1.478 -1.822 1.00 0.00 H new ATOM 0 HD11 ILE A 97 2.027 2.883 2.261 1.00 0.00 H new ATOM 0 HD12 ILE A 97 0.360 3.499 2.363 1.00 0.00 H new ATOM 0 HD13 ILE A 97 0.654 1.756 2.157 1.00 0.00 H new ATOM 1458 N THR A 98 -3.032 4.672 -1.004 1.00 0.00 N ATOM 1459 CA THR A 98 -4.183 5.272 -0.399 1.00 0.00 C ATOM 1460 C THR A 98 -4.962 4.225 0.368 1.00 0.00 C ATOM 1461 O THR A 98 -5.569 3.329 -0.222 1.00 0.00 O ATOM 1462 CB THR A 98 -5.076 5.918 -1.457 1.00 0.00 C ATOM 1463 OG1 THR A 98 -4.715 5.448 -2.766 1.00 0.00 O ATOM 1464 CG2 THR A 98 -4.914 7.416 -1.390 1.00 0.00 C ATOM 0 H THR A 98 -3.223 4.186 -1.880 1.00 0.00 H new ATOM 0 HA THR A 98 -3.849 6.049 0.288 1.00 0.00 H new ATOM 0 HB THR A 98 -6.115 5.650 -1.265 1.00 0.00 H new ATOM 0 HG1 THR A 98 -5.295 5.867 -3.436 1.00 0.00 H new ATOM 0 HG21 THR A 98 -5.548 7.885 -2.142 1.00 0.00 H new ATOM 0 HG22 THR A 98 -5.203 7.769 -0.400 1.00 0.00 H new ATOM 0 HG23 THR A 98 -3.873 7.678 -1.579 1.00 0.00 H new ATOM 1472 N ARG A 99 -4.902 4.317 1.685 1.00 0.00 N ATOM 1473 CA ARG A 99 -5.609 3.380 2.545 1.00 0.00 C ATOM 1474 C ARG A 99 -7.101 3.657 2.429 1.00 0.00 C ATOM 1475 O ARG A 99 -7.603 4.609 3.023 1.00 0.00 O ATOM 1476 CB ARG A 99 -5.159 3.531 4.004 1.00 0.00 C ATOM 1477 CG ARG A 99 -3.652 3.438 4.196 1.00 0.00 C ATOM 1478 CD ARG A 99 -3.243 2.275 5.097 1.00 0.00 C ATOM 1479 NE ARG A 99 -4.374 1.645 5.782 1.00 0.00 N ATOM 1480 CZ ARG A 99 -4.398 0.363 6.145 1.00 0.00 C ATOM 1481 NH1 ARG A 99 -3.381 -0.441 5.848 1.00 0.00 N ATOM 1482 NH2 ARG A 99 -5.439 -0.110 6.818 1.00 0.00 N ATOM 0 H ARG A 99 -4.371 5.031 2.184 1.00 0.00 H new ATOM 0 HA ARG A 99 -5.387 2.360 2.232 1.00 0.00 H new ATOM 0 HB2 ARG A 99 -5.505 4.492 4.383 1.00 0.00 H new ATOM 0 HB3 ARG A 99 -5.640 2.759 4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 99 -3.172 3.325 3.224 1.00 0.00 H new ATOM 0 HG3 ARG A 99 -3.286 4.371 4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 99 -2.727 1.525 4.498 1.00 0.00 H new ATOM 0 HD3 ARG A 99 -2.531 2.634 5.841 1.00 0.00 H new ATOM 0 HE ARG A 99 -5.189 2.220 5.993 1.00 0.00 H new ATOM 0 HH11 ARG A 99 -2.575 -0.077 5.339 1.00 0.00 H new ATOM 0 HH12 ARG A 99 -3.407 -1.421 6.129 1.00 0.00 H new ATOM 0 HH21 ARG A 99 -6.216 0.507 7.055 1.00 0.00 H new ATOM 0 HH22 ARG A 99 -5.462 -1.090 7.098 1.00 0.00 H new ATOM 1496 N LEU A 100 -7.762 2.967 1.516 1.00 0.00 N ATOM 1497 CA LEU A 100 -9.134 3.297 1.196 1.00 0.00 C ATOM 1498 C LEU A 100 -10.106 2.385 1.905 1.00 0.00 C ATOM 1499 O LEU A 100 -9.734 1.363 2.478 1.00 0.00 O ATOM 1500 CB LEU A 100 -9.375 3.234 -0.308 1.00 0.00 C ATOM 1501 CG LEU A 100 -10.257 4.351 -0.866 1.00 0.00 C ATOM 1502 CD1 LEU A 100 -9.406 5.413 -1.545 1.00 0.00 C ATOM 1503 CD2 LEU A 100 -11.283 3.788 -1.834 1.00 0.00 C ATOM 0 H LEU A 100 -7.374 2.184 0.990 1.00 0.00 H new ATOM 0 HA LEU A 100 -9.305 4.317 1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 100 -8.412 3.263 -0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 100 -9.834 2.275 -0.548 1.00 0.00 H new ATOM 0 HG LEU A 100 -10.789 4.816 -0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 100 -10.050 6.200 -1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 100 -8.711 5.839 -0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 100 -8.846 4.962 -2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 100 -11.901 4.598 -2.221 1.00 0.00 H new ATOM 0 HD22 LEU A 100 -10.771 3.296 -2.661 1.00 0.00 H new ATOM 0 HD23 LEU A 100 -11.914 3.066 -1.316 1.00 0.00 H new ATOM 1515 N GLU A 101 -11.356 2.769 1.837 1.00 0.00 N ATOM 1516 CA GLU A 101 -12.434 2.032 2.469 1.00 0.00 C ATOM 1517 C GLU A 101 -13.251 1.309 1.415 1.00 0.00 C ATOM 1518 O GLU A 101 -13.517 1.857 0.344 1.00 0.00 O ATOM 1519 CB GLU A 101 -13.324 2.986 3.271 1.00 0.00 C ATOM 1520 CG GLU A 101 -12.889 4.442 3.168 1.00 0.00 C ATOM 1521 CD GLU A 101 -12.562 5.060 4.508 1.00 0.00 C ATOM 1522 OE1 GLU A 101 -13.421 5.021 5.411 1.00 0.00 O ATOM 1523 OE2 GLU A 101 -11.439 5.589 4.662 1.00 0.00 O ATOM 0 H GLU A 101 -11.661 3.606 1.340 1.00 0.00 H new ATOM 0 HA GLU A 101 -12.010 1.296 3.152 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -14.352 2.895 2.920 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -13.317 2.685 4.319 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -12.014 4.509 2.521 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -13.682 5.019 2.692 1.00 0.00 H new ATOM 1530 N ASN A 102 -13.635 0.079 1.709 1.00 0.00 N ATOM 1531 CA ASN A 102 -14.421 -0.712 0.775 1.00 0.00 C ATOM 1532 C ASN A 102 -15.865 -0.230 0.768 1.00 0.00 C ATOM 1533 O ASN A 102 -16.372 0.239 1.787 1.00 0.00 O ATOM 1534 CB ASN A 102 -14.369 -2.191 1.158 1.00 0.00 C ATOM 1535 CG ASN A 102 -14.445 -3.110 -0.047 1.00 0.00 C ATOM 1536 OD1 ASN A 102 -14.700 -2.670 -1.167 1.00 0.00 O ATOM 1537 ND2 ASN A 102 -14.244 -4.398 0.181 1.00 0.00 N ATOM 0 H ASN A 102 -13.416 -0.394 2.586 1.00 0.00 H new ATOM 0 HA ASN A 102 -14.000 -0.592 -0.223 1.00 0.00 H new ATOM 0 HB2 ASN A 102 -13.446 -2.389 1.703 1.00 0.00 H new ATOM 0 HB3 ASN A 102 -15.193 -2.416 1.834 1.00 0.00 H new ATOM 0 HD21 ASN A 102 -14.298 -5.066 -0.587 1.00 0.00 H new ATOM 0 HD22 ASN A 102 -14.035 -4.722 1.125 1.00 0.00 H new ATOM 1544 N THR A 103 -16.527 -0.357 -0.373 1.00 0.00 N ATOM 1545 CA THR A 103 -17.925 0.028 -0.489 1.00 0.00 C ATOM 1546 C THR A 103 -18.778 -0.808 0.460 1.00 0.00 C ATOM 1547 O THR A 103 -19.470 -0.277 1.331 1.00 0.00 O ATOM 1548 CB THR A 103 -18.425 -0.152 -1.932 1.00 0.00 C ATOM 1549 OG1 THR A 103 -17.649 0.660 -2.822 1.00 0.00 O ATOM 1550 CG2 THR A 103 -19.895 0.208 -2.049 1.00 0.00 C ATOM 0 H THR A 103 -16.118 -0.724 -1.232 1.00 0.00 H new ATOM 0 HA THR A 103 -18.012 1.081 -0.221 1.00 0.00 H new ATOM 0 HB THR A 103 -18.309 -1.201 -2.206 1.00 0.00 H new ATOM 0 HG1 THR A 103 -17.971 0.540 -3.740 1.00 0.00 H new ATOM 0 HG21 THR A 103 -20.222 0.072 -3.080 1.00 0.00 H new ATOM 0 HG22 THR A 103 -20.481 -0.437 -1.394 1.00 0.00 H new ATOM 0 HG23 THR A 103 -20.039 1.248 -1.757 1.00 0.00 H new