USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 353 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 14 SER OG : rot 180:sc= 0.903 USER MOD Set 1.2: A 47 HIS : no HE2:sc= 0.917 K(o=1.8,f=-1.9!) USER MOD Set 2.1: A 12 TYR OH : rot 110:sc= 0.743 USER MOD Set 2.2: A 48 GLN : amide:sc= 0.949 K(o=1.7,f=-0.051) USER MOD Single : A 9 ASN : amide:sc= 0.82 K(o=0.82,f=-0.066) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc=-0.00145 (180deg=-0.109) USER MOD Single : A 17 SER OG : rot -41:sc= 1.05 USER MOD Single : A 18 LYS NZ :NH3+ -169:sc=-0.00215 (180deg=-0.152) USER MOD Single : A 20 CYS SG : rot -37:sc= -0.13 USER MOD Single : A 22 LYS NZ :NH3+ 153:sc= 1.77 (180deg=0.514) USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= 1.49 (180deg=1.08) USER MOD Single : A 25 LYS NZ :NH3+ -149:sc= 1.45 (180deg=0.184) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= 1.05 K(o=1.1,f=-3.3!) USER MOD Single : A 60 LYS NZ :NH3+ 161:sc= -0.264 (180deg=-0.794) USER MOD Single : A 63 LYS NZ :NH3+ 161:sc= 0.881 (180deg=0.721) USER MOD Single : A 66 SER OG : rot 158:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -2.125 7.387 -7.144 1.00 0.00 N ATOM 84 CA CYS A 6 -2.982 8.565 -7.121 1.00 0.00 C ATOM 85 C CYS A 6 -4.461 8.221 -6.911 1.00 0.00 C ATOM 86 O CYS A 6 -4.837 7.776 -5.831 1.00 0.00 O ATOM 87 CB CYS A 6 -2.729 9.578 -8.250 1.00 0.00 C ATOM 88 SG CYS A 6 -1.068 10.263 -8.435 1.00 0.00 S ATOM 0 HA CYS A 6 -2.673 9.110 -6.229 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.997 9.099 -9.192 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.418 10.411 -8.109 1.00 0.00 H new ATOM 93 N GLY A 7 -5.307 8.434 -7.924 1.00 0.00 N ATOM 94 CA GLY A 7 -6.718 8.079 -7.879 1.00 0.00 C ATOM 95 C GLY A 7 -7.522 9.006 -6.965 1.00 0.00 C ATOM 96 O GLY A 7 -8.332 9.801 -7.439 1.00 0.00 O ATOM 0 H GLY A 7 -5.023 8.863 -8.805 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.132 8.117 -8.887 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.821 7.051 -7.531 1.00 0.00 H new ATOM 100 N GLU A 8 -7.306 8.912 -5.652 1.00 0.00 N ATOM 101 CA GLU A 8 -8.127 9.561 -4.639 1.00 0.00 C ATOM 102 C GLU A 8 -7.742 11.039 -4.496 1.00 0.00 C ATOM 103 O GLU A 8 -7.285 11.466 -3.443 1.00 0.00 O ATOM 104 CB GLU A 8 -8.008 8.801 -3.306 1.00 0.00 C ATOM 105 CG GLU A 8 -8.464 7.334 -3.398 1.00 0.00 C ATOM 106 CD GLU A 8 -7.404 6.412 -4.002 1.00 0.00 C ATOM 107 OE1 GLU A 8 -6.362 6.224 -3.339 1.00 0.00 O ATOM 108 OE2 GLU A 8 -7.655 5.921 -5.124 1.00 0.00 O ATOM 0 H GLU A 8 -6.537 8.369 -5.259 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.172 9.533 -4.948 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.972 8.832 -2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.604 9.312 -2.550 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.722 6.977 -2.401 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.371 7.279 -4.001 1.00 0.00 H new ATOM 115 N ASN A 9 -7.892 11.814 -5.573 1.00 0.00 N ATOM 116 CA ASN A 9 -7.534 13.232 -5.659 1.00 0.00 C ATOM 117 C ASN A 9 -6.130 13.553 -5.128 1.00 0.00 C ATOM 118 O ASN A 9 -5.862 14.672 -4.698 1.00 0.00 O ATOM 119 CB ASN A 9 -8.631 14.133 -5.062 1.00 0.00 C ATOM 120 CG ASN A 9 -8.707 14.149 -3.533 1.00 0.00 C ATOM 121 OD1 ASN A 9 -9.562 13.494 -2.946 1.00 0.00 O ATOM 122 ND2 ASN A 9 -7.872 14.949 -2.879 1.00 0.00 N ATOM 0 H ASN A 9 -8.282 11.456 -6.445 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.478 13.465 -6.722 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.470 15.153 -5.412 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.596 13.810 -5.454 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.933 15.030 -1.864 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.170 15.483 -3.392 1.00 0.00 H new ATOM 129 N GLU A 10 -5.221 12.580 -5.188 1.00 0.00 N ATOM 130 CA GLU A 10 -3.874 12.708 -4.663 1.00 0.00 C ATOM 131 C GLU A 10 -2.984 13.518 -5.607 1.00 0.00 C ATOM 132 O GLU A 10 -3.344 13.747 -6.761 1.00 0.00 O ATOM 133 CB GLU A 10 -3.282 11.309 -4.507 1.00 0.00 C ATOM 134 CG GLU A 10 -4.093 10.409 -3.574 1.00 0.00 C ATOM 135 CD GLU A 10 -3.242 9.283 -2.996 1.00 0.00 C ATOM 136 OE1 GLU A 10 -2.730 8.468 -3.795 1.00 0.00 O ATOM 137 OE2 GLU A 10 -3.096 9.275 -1.757 1.00 0.00 O ATOM 0 H GLU A 10 -5.409 11.670 -5.610 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.919 13.227 -3.705 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.217 10.838 -5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.264 11.393 -4.125 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.507 11.006 -2.761 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.936 9.985 -4.119 1.00 0.00 H new ATOM 144 N LYS A 11 -1.789 13.888 -5.131 1.00 0.00 N ATOM 145 CA LYS A 11 -0.738 14.484 -5.946 1.00 0.00 C ATOM 146 C LYS A 11 0.611 13.845 -5.610 1.00 0.00 C ATOM 147 O LYS A 11 0.774 13.295 -4.520 1.00 0.00 O ATOM 148 CB LYS A 11 -0.715 16.000 -5.744 1.00 0.00 C ATOM 149 CG LYS A 11 -2.036 16.624 -6.200 1.00 0.00 C ATOM 150 CD LYS A 11 -1.934 18.155 -6.241 1.00 0.00 C ATOM 151 CE LYS A 11 -3.194 18.776 -6.856 1.00 0.00 C ATOM 152 NZ LYS A 11 -3.296 18.506 -8.301 1.00 0.00 N ATOM 0 H LYS A 11 -1.527 13.777 -4.152 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.941 14.294 -7.000 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.542 16.230 -4.693 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.112 16.435 -6.306 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.299 16.247 -7.188 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.836 16.327 -5.522 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.791 18.540 -5.231 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.059 18.449 -6.821 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.076 18.382 -6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.186 19.853 -6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.051 19.092 -8.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.392 18.735 -8.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.517 17.501 -8.452 1.00 0.00 H new ATOM 166 N TYR A 12 1.541 13.863 -6.573 1.00 0.00 N ATOM 167 CA TYR A 12 2.799 13.126 -6.516 1.00 0.00 C ATOM 168 C TYR A 12 3.571 13.430 -5.230 1.00 0.00 C ATOM 169 O TYR A 12 3.772 14.597 -4.899 1.00 0.00 O ATOM 170 CB TYR A 12 3.655 13.444 -7.746 1.00 0.00 C ATOM 171 CG TYR A 12 4.996 12.728 -7.763 1.00 0.00 C ATOM 172 CD1 TYR A 12 5.096 11.427 -8.288 1.00 0.00 C ATOM 173 CD2 TYR A 12 6.133 13.345 -7.203 1.00 0.00 C ATOM 174 CE1 TYR A 12 6.341 10.775 -8.321 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.372 12.681 -7.216 1.00 0.00 C ATOM 176 CZ TYR A 12 7.483 11.417 -7.816 1.00 0.00 C ATOM 177 OH TYR A 12 8.710 10.838 -7.955 1.00 0.00 O ATOM 0 H TYR A 12 1.432 14.404 -7.431 1.00 0.00 H new ATOM 0 HA TYR A 12 2.564 12.062 -6.514 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.099 13.174 -8.644 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.827 14.519 -7.789 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.216 10.929 -8.666 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.052 14.328 -6.764 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.419 9.780 -8.735 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.238 13.143 -6.765 1.00 0.00 H new ATOM 0 HH TYR A 12 9.243 11.351 -8.598 1.00 0.00 H new ATOM 187 N ASP A 13 4.013 12.389 -4.519 1.00 0.00 N ATOM 188 CA ASP A 13 4.758 12.523 -3.276 1.00 0.00 C ATOM 189 C ASP A 13 5.295 11.163 -2.847 1.00 0.00 C ATOM 190 O ASP A 13 4.689 10.133 -3.131 1.00 0.00 O ATOM 191 CB ASP A 13 3.835 13.046 -2.168 1.00 0.00 C ATOM 192 CG ASP A 13 4.537 13.083 -0.814 1.00 0.00 C ATOM 193 OD1 ASP A 13 5.625 13.698 -0.754 1.00 0.00 O ATOM 194 OD2 ASP A 13 4.001 12.457 0.125 1.00 0.00 O ATOM 0 H ASP A 13 3.859 11.420 -4.799 1.00 0.00 H new ATOM 0 HA ASP A 13 5.581 13.219 -3.438 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.490 14.047 -2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.951 12.411 -2.102 1.00 0.00 H new ATOM 199 N SER A 14 6.402 11.138 -2.109 1.00 0.00 N ATOM 200 CA SER A 14 6.835 9.909 -1.473 1.00 0.00 C ATOM 201 C SER A 14 5.902 9.595 -0.306 1.00 0.00 C ATOM 202 O SER A 14 6.301 9.753 0.848 1.00 0.00 O ATOM 203 CB SER A 14 8.296 10.013 -1.015 1.00 0.00 C ATOM 204 OG SER A 14 9.163 9.924 -2.129 1.00 0.00 O ATOM 0 H SER A 14 7.004 11.944 -1.941 1.00 0.00 H new ATOM 0 HA SER A 14 6.786 9.091 -2.192 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.456 10.958 -0.495 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.520 9.217 -0.305 1.00 0.00 H new ATOM 0 HG SER A 14 10.093 9.993 -1.826 1.00 0.00 H new ATOM 210 N CYS A 15 4.694 9.077 -0.582 1.00 0.00 N ATOM 211 CA CYS A 15 3.880 8.558 0.510 1.00 0.00 C ATOM 212 C CYS A 15 4.553 7.418 1.248 1.00 0.00 C ATOM 213 O CYS A 15 4.077 7.023 2.299 1.00 0.00 O ATOM 214 CB CYS A 15 2.388 8.353 0.257 1.00 0.00 C ATOM 215 SG CYS A 15 1.778 6.949 -0.712 1.00 0.00 S ATOM 0 H CYS A 15 4.280 9.010 -1.512 1.00 0.00 H new ATOM 0 HA CYS A 15 3.839 9.406 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.906 8.298 1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.022 9.257 -0.229 1.00 0.00 H new ATOM 220 N GLY A 16 5.710 6.941 0.802 1.00 0.00 N ATOM 221 CA GLY A 16 6.524 6.027 1.569 1.00 0.00 C ATOM 222 C GLY A 16 7.296 6.812 2.627 1.00 0.00 C ATOM 223 O GLY A 16 8.523 6.780 2.668 1.00 0.00 O ATOM 0 H GLY A 16 6.105 7.183 -0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.897 5.273 2.044 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.216 5.499 0.913 1.00 0.00 H new ATOM 227 N SER A 17 6.525 7.534 3.436 1.00 0.00 N ATOM 228 CA SER A 17 6.851 8.385 4.569 1.00 0.00 C ATOM 229 C SER A 17 5.550 9.074 5.000 1.00 0.00 C ATOM 230 O SER A 17 5.194 9.070 6.174 1.00 0.00 O ATOM 231 CB SER A 17 7.954 9.395 4.229 1.00 0.00 C ATOM 232 OG SER A 17 7.574 10.260 3.174 1.00 0.00 O ATOM 0 H SER A 17 5.516 7.532 3.286 1.00 0.00 H new ATOM 0 HA SER A 17 7.253 7.790 5.389 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.191 9.985 5.114 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.862 8.860 3.950 1.00 0.00 H new ATOM 0 HG SER A 17 7.098 9.749 2.487 1.00 0.00 H new ATOM 238 N LYS A 18 4.809 9.626 4.032 1.00 0.00 N ATOM 239 CA LYS A 18 3.507 10.250 4.264 1.00 0.00 C ATOM 240 C LYS A 18 2.391 9.224 4.549 1.00 0.00 C ATOM 241 O LYS A 18 1.295 9.578 4.984 1.00 0.00 O ATOM 242 CB LYS A 18 3.156 11.175 3.093 1.00 0.00 C ATOM 243 CG LYS A 18 2.643 12.557 3.535 1.00 0.00 C ATOM 244 CD LYS A 18 3.735 13.438 4.164 1.00 0.00 C ATOM 245 CE LYS A 18 3.185 14.816 4.559 1.00 0.00 C ATOM 246 NZ LYS A 18 2.739 15.597 3.391 1.00 0.00 N ATOM 0 H LYS A 18 5.103 9.651 3.055 1.00 0.00 H new ATOM 0 HA LYS A 18 3.583 10.850 5.171 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.039 11.307 2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.397 10.695 2.476 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.221 13.073 2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.834 12.424 4.254 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.143 12.941 5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.557 13.561 3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.350 14.687 5.248 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.955 15.373 5.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.552 16.578 3.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.481 15.586 2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.869 15.178 3.005 1.00 0.00 H new ATOM 260 N GLU A 19 2.640 7.942 4.299 1.00 0.00 N ATOM 261 CA GLU A 19 1.718 6.875 4.628 1.00 0.00 C ATOM 262 C GLU A 19 1.454 6.884 6.121 1.00 0.00 C ATOM 263 O GLU A 19 2.367 7.114 6.906 1.00 0.00 O ATOM 264 CB GLU A 19 2.233 5.513 4.151 1.00 0.00 C ATOM 265 CG GLU A 19 3.625 5.135 4.695 1.00 0.00 C ATOM 266 CD GLU A 19 3.589 4.502 6.082 1.00 0.00 C ATOM 267 OE1 GLU A 19 2.871 3.488 6.222 1.00 0.00 O ATOM 268 OE2 GLU A 19 4.322 5.008 6.958 1.00 0.00 O ATOM 0 H GLU A 19 3.500 7.617 3.857 1.00 0.00 H new ATOM 0 HA GLU A 19 0.778 7.047 4.103 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.519 4.744 4.447 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.269 5.513 3.062 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.101 4.442 4.001 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.247 6.029 4.729 1.00 0.00 H new ATOM 275 N CYS A 20 0.199 6.670 6.508 1.00 0.00 N ATOM 276 CA CYS A 20 -0.271 6.818 7.880 1.00 0.00 C ATOM 277 C CYS A 20 0.229 8.095 8.595 1.00 0.00 C ATOM 278 O CYS A 20 0.105 8.194 9.810 1.00 0.00 O ATOM 279 CB CYS A 20 0.149 5.541 8.622 1.00 0.00 C ATOM 280 SG CYS A 20 -0.558 5.235 10.256 1.00 0.00 S ATOM 0 H CYS A 20 -0.535 6.382 5.861 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.354 6.945 7.875 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.098 4.690 7.987 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.234 5.557 8.726 1.00 0.00 H new ATOM 0 HG CYS A 20 -0.676 6.361 10.896 1.00 0.00 H new ATOM 285 N ASP A 21 0.725 9.107 7.862 1.00 0.00 N ATOM 286 CA ASP A 21 1.188 10.370 8.415 1.00 0.00 C ATOM 287 C ASP A 21 -0.036 11.245 8.672 1.00 0.00 C ATOM 288 O ASP A 21 -0.486 11.396 9.807 1.00 0.00 O ATOM 289 CB ASP A 21 2.186 11.005 7.434 1.00 0.00 C ATOM 290 CG ASP A 21 2.813 12.278 7.984 1.00 0.00 C ATOM 291 OD1 ASP A 21 3.800 12.150 8.738 1.00 0.00 O ATOM 292 OD2 ASP A 21 2.306 13.354 7.602 1.00 0.00 O ATOM 0 H ASP A 21 0.813 9.058 6.847 1.00 0.00 H new ATOM 0 HA ASP A 21 1.712 10.239 9.362 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.973 10.286 7.204 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.677 11.230 6.497 1.00 0.00 H new ATOM 297 N LYS A 22 -0.657 11.731 7.593 1.00 0.00 N ATOM 298 CA LYS A 22 -1.936 12.424 7.650 1.00 0.00 C ATOM 299 C LYS A 22 -3.062 11.395 7.806 1.00 0.00 C ATOM 300 O LYS A 22 -3.984 11.335 6.994 1.00 0.00 O ATOM 301 CB LYS A 22 -2.108 13.295 6.396 1.00 0.00 C ATOM 302 CG LYS A 22 -0.979 14.330 6.286 1.00 0.00 C ATOM 303 CD LYS A 22 -1.286 15.471 5.302 1.00 0.00 C ATOM 304 CE LYS A 22 -1.278 15.066 3.821 1.00 0.00 C ATOM 305 NZ LYS A 22 -2.518 14.389 3.406 1.00 0.00 N ATOM 0 H LYS A 22 -0.278 11.651 6.649 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.973 13.089 8.513 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.115 12.663 5.508 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.071 13.804 6.432 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.788 14.753 7.272 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.065 13.826 5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.264 15.887 5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.555 16.266 5.450 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.132 15.955 3.207 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.430 14.407 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.673 14.542 2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.437 13.369 3.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.321 14.777 3.941 1.00 0.00 H new ATOM 319 N LYS A 23 -2.972 10.568 8.848 1.00 0.00 N ATOM 320 CA LYS A 23 -3.938 9.561 9.213 1.00 0.00 C ATOM 321 C LYS A 23 -5.058 10.204 10.027 1.00 0.00 C ATOM 322 O LYS A 23 -4.791 11.047 10.881 1.00 0.00 O ATOM 323 CB LYS A 23 -3.186 8.510 10.042 1.00 0.00 C ATOM 324 CG LYS A 23 -4.066 7.420 10.647 1.00 0.00 C ATOM 325 CD LYS A 23 -4.788 6.684 9.523 1.00 0.00 C ATOM 326 CE LYS A 23 -5.653 5.556 10.099 1.00 0.00 C ATOM 327 NZ LYS A 23 -6.901 6.079 10.686 1.00 0.00 N ATOM 0 H LYS A 23 -2.177 10.593 9.486 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.393 9.097 8.338 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.433 8.040 9.409 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.654 9.016 10.848 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.459 6.723 11.224 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.789 7.858 11.335 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.412 7.381 8.964 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.062 6.273 8.822 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.892 4.841 9.312 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.090 5.016 10.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.302 5.372 11.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.698 6.954 11.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.584 6.279 9.928 1.00 0.00 H new ATOM 341 N CYS A 24 -6.306 9.799 9.788 1.00 0.00 N ATOM 342 CA CYS A 24 -7.429 10.166 10.641 1.00 0.00 C ATOM 343 C CYS A 24 -7.159 9.689 12.073 1.00 0.00 C ATOM 344 O CYS A 24 -7.029 8.487 12.306 1.00 0.00 O ATOM 345 CB CYS A 24 -8.708 9.533 10.094 1.00 0.00 C ATOM 346 SG CYS A 24 -10.097 9.526 11.245 1.00 0.00 S ATOM 0 H CYS A 24 -6.563 9.208 8.997 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.551 11.249 10.651 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.004 10.067 9.191 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.492 8.506 9.800 1.00 0.00 H new ATOM 351 N LYS A 25 -7.017 10.627 13.013 1.00 0.00 N ATOM 352 CA LYS A 25 -6.712 10.344 14.411 1.00 0.00 C ATOM 353 C LYS A 25 -8.001 10.330 15.234 1.00 0.00 C ATOM 354 O LYS A 25 -8.990 10.946 14.840 1.00 0.00 O ATOM 355 CB LYS A 25 -5.742 11.400 14.957 1.00 0.00 C ATOM 356 CG LYS A 25 -4.430 11.515 14.169 1.00 0.00 C ATOM 357 CD LYS A 25 -3.726 10.176 13.922 1.00 0.00 C ATOM 358 CE LYS A 25 -2.305 10.386 13.375 1.00 0.00 C ATOM 359 NZ LYS A 25 -2.285 11.297 12.214 1.00 0.00 N ATOM 0 H LYS A 25 -7.113 11.623 12.816 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.241 9.364 14.483 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.240 12.370 14.956 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.510 11.162 15.995 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.636 11.987 13.208 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.751 12.175 14.709 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.680 9.610 14.852 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.306 9.582 13.216 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.670 10.790 14.163 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.882 9.424 13.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.507 11.030 11.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.189 11.230 11.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.144 12.274 12.542 1.00 0.00 H new ATOM 615 N VAL A 43 5.272 1.082 8.006 1.00 0.00 N ATOM 616 CA VAL A 43 5.815 1.727 6.807 1.00 0.00 C ATOM 617 C VAL A 43 5.528 1.031 5.461 1.00 0.00 C ATOM 618 O VAL A 43 6.403 0.390 4.879 1.00 0.00 O ATOM 619 CB VAL A 43 7.316 2.030 6.991 1.00 0.00 C ATOM 620 CG1 VAL A 43 7.528 3.202 7.957 1.00 0.00 C ATOM 621 CG2 VAL A 43 8.117 0.817 7.491 1.00 0.00 C ATOM 0 HA VAL A 43 5.256 2.659 6.720 1.00 0.00 H new ATOM 0 HB VAL A 43 7.688 2.292 6.001 1.00 0.00 H new ATOM 0 HG11 VAL A 43 8.595 3.394 8.068 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.039 4.092 7.562 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.101 2.954 8.929 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.166 1.094 7.601 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.724 0.494 8.455 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.030 0.002 6.772 1.00 0.00 H new ATOM 631 N ARG A 44 4.331 1.232 4.900 1.00 0.00 N ATOM 632 CA ARG A 44 4.038 0.800 3.538 1.00 0.00 C ATOM 633 C ARG A 44 4.720 1.776 2.577 1.00 0.00 C ATOM 634 O ARG A 44 4.102 2.750 2.153 1.00 0.00 O ATOM 635 CB ARG A 44 2.523 0.679 3.284 1.00 0.00 C ATOM 636 CG ARG A 44 1.689 1.813 3.892 1.00 0.00 C ATOM 637 CD ARG A 44 0.342 1.983 3.181 1.00 0.00 C ATOM 638 NE ARG A 44 0.504 2.688 1.899 1.00 0.00 N ATOM 639 CZ ARG A 44 -0.459 2.849 0.979 1.00 0.00 C ATOM 640 NH1 ARG A 44 -1.665 2.303 1.172 1.00 0.00 N ATOM 641 NH2 ARG A 44 -0.203 3.561 -0.123 1.00 0.00 N ATOM 0 H ARG A 44 3.552 1.692 5.372 1.00 0.00 H new ATOM 0 HA ARG A 44 4.432 -0.203 3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.348 0.651 2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.173 -0.271 3.689 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.517 1.610 4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.249 2.746 3.834 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.107 1.005 3.007 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.343 2.539 3.821 1.00 0.00 H new ATOM 0 HE ARG A 44 1.421 3.085 1.694 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.852 1.765 2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.398 2.425 0.473 1.00 0.00 H new ATOM 0 HH21 ARG A 44 0.718 3.977 -0.259 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.929 3.689 -0.828 1.00 0.00 H new ATOM 655 N VAL A 45 6.008 1.550 2.283 1.00 0.00 N ATOM 656 CA VAL A 45 6.856 2.493 1.555 1.00 0.00 C ATOM 657 C VAL A 45 6.410 2.782 0.111 1.00 0.00 C ATOM 658 O VAL A 45 7.090 2.421 -0.846 1.00 0.00 O ATOM 659 CB VAL A 45 8.359 2.139 1.644 1.00 0.00 C ATOM 660 CG1 VAL A 45 8.879 2.336 3.073 1.00 0.00 C ATOM 661 CG2 VAL A 45 8.666 0.698 1.203 1.00 0.00 C ATOM 0 H VAL A 45 6.493 0.693 2.550 1.00 0.00 H new ATOM 0 HA VAL A 45 6.716 3.437 2.082 1.00 0.00 H new ATOM 0 HB VAL A 45 8.865 2.817 0.957 1.00 0.00 H new ATOM 0 HG11 VAL A 45 9.938 2.081 3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.744 3.376 3.369 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.325 1.690 3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 45 9.737 0.512 1.288 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.124 -0.001 1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 45 8.355 0.560 0.167 1.00 0.00 H new ATOM 671 N CYS A 46 5.310 3.522 -0.061 1.00 0.00 N ATOM 672 CA CYS A 46 4.876 4.080 -1.337 1.00 0.00 C ATOM 673 C CYS A 46 5.787 5.258 -1.682 1.00 0.00 C ATOM 674 O CYS A 46 5.370 6.411 -1.765 1.00 0.00 O ATOM 675 CB CYS A 46 3.385 4.456 -1.333 1.00 0.00 C ATOM 676 SG CYS A 46 2.619 5.229 0.104 1.00 0.00 S ATOM 0 H CYS A 46 4.682 3.754 0.709 1.00 0.00 H new ATOM 0 HA CYS A 46 4.967 3.323 -2.116 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.224 5.125 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.826 3.543 -1.539 1.00 0.00 H new ATOM 681 N HIS A 47 7.080 4.983 -1.815 1.00 0.00 N ATOM 682 CA HIS A 47 8.085 6.006 -2.014 1.00 0.00 C ATOM 683 C HIS A 47 8.014 6.483 -3.467 1.00 0.00 C ATOM 684 O HIS A 47 7.721 5.685 -4.355 1.00 0.00 O ATOM 685 CB HIS A 47 9.447 5.448 -1.587 1.00 0.00 C ATOM 686 CG HIS A 47 10.295 6.480 -0.897 1.00 0.00 C ATOM 687 ND1 HIS A 47 10.168 6.909 0.406 1.00 0.00 N ATOM 688 CD2 HIS A 47 11.290 7.208 -1.480 1.00 0.00 C ATOM 689 CE1 HIS A 47 11.072 7.884 0.593 1.00 0.00 C ATOM 690 NE2 HIS A 47 11.769 8.116 -0.532 1.00 0.00 N ATOM 0 H HIS A 47 7.457 4.036 -1.787 1.00 0.00 H new ATOM 0 HA HIS A 47 7.913 6.887 -1.395 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.297 4.599 -0.920 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.975 5.074 -2.464 1.00 0.00 H new ATOM 0 HD1 HIS A 47 9.510 6.553 1.099 1.00 0.00 H new ATOM 0 HD2 HIS A 47 11.645 7.102 -2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.219 8.412 1.524 1.00 0.00 H new ATOM 698 N GLN A 48 8.245 7.780 -3.706 1.00 0.00 N ATOM 699 CA GLN A 48 8.006 8.444 -4.984 1.00 0.00 C ATOM 700 C GLN A 48 6.687 7.992 -5.627 1.00 0.00 C ATOM 701 O GLN A 48 6.660 7.539 -6.772 1.00 0.00 O ATOM 702 CB GLN A 48 9.225 8.251 -5.892 1.00 0.00 C ATOM 703 CG GLN A 48 10.430 9.006 -5.316 1.00 0.00 C ATOM 704 CD GLN A 48 11.548 9.145 -6.342 1.00 0.00 C ATOM 705 OE1 GLN A 48 12.592 8.513 -6.226 1.00 0.00 O ATOM 706 NE2 GLN A 48 11.340 9.982 -7.355 1.00 0.00 N ATOM 0 H GLN A 48 8.613 8.410 -2.993 1.00 0.00 H new ATOM 0 HA GLN A 48 7.883 9.514 -4.818 1.00 0.00 H new ATOM 0 HB2 GLN A 48 9.458 7.190 -5.981 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.003 8.614 -6.895 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.115 9.995 -4.984 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.804 8.479 -4.438 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.460 10.493 -7.422 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.061 10.113 -8.065 1.00 0.00 H new ATOM 715 N ASP A 49 5.594 8.142 -4.872 1.00 0.00 N ATOM 716 CA ASP A 49 4.253 7.716 -5.239 1.00 0.00 C ATOM 717 C ASP A 49 3.347 8.948 -5.289 1.00 0.00 C ATOM 718 O ASP A 49 3.679 9.915 -5.975 1.00 0.00 O ATOM 719 CB ASP A 49 3.789 6.659 -4.232 1.00 0.00 C ATOM 720 CG ASP A 49 2.501 5.973 -4.669 1.00 0.00 C ATOM 721 OD1 ASP A 49 2.568 5.176 -5.629 1.00 0.00 O ATOM 722 OD2 ASP A 49 1.472 6.267 -4.024 1.00 0.00 O ATOM 0 H ASP A 49 5.628 8.582 -3.952 1.00 0.00 H new ATOM 0 HA ASP A 49 4.222 7.256 -6.227 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.572 5.911 -4.106 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.637 7.128 -3.260 1.00 0.00 H new ATOM 727 N CYS A 50 2.231 8.964 -4.553 1.00 0.00 N ATOM 728 CA CYS A 50 1.231 10.013 -4.636 1.00 0.00 C ATOM 729 C CYS A 50 0.443 10.010 -3.332 1.00 0.00 C ATOM 730 O CYS A 50 0.167 8.933 -2.810 1.00 0.00 O ATOM 731 CB CYS A 50 0.359 9.705 -5.851 1.00 0.00 C ATOM 732 SG CYS A 50 -0.595 11.043 -6.565 1.00 0.00 S ATOM 0 H CYS A 50 2.002 8.236 -3.877 1.00 0.00 H new ATOM 0 HA CYS A 50 1.660 11.007 -4.762 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.005 9.302 -6.631 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.335 8.913 -5.571 1.00 0.00 H new ATOM 737 N VAL A 51 0.143 11.186 -2.770 1.00 0.00 N ATOM 738 CA VAL A 51 -0.487 11.315 -1.461 1.00 0.00 C ATOM 739 C VAL A 51 -1.696 12.248 -1.531 1.00 0.00 C ATOM 740 O VAL A 51 -1.750 13.146 -2.373 1.00 0.00 O ATOM 741 CB VAL A 51 0.534 11.814 -0.419 1.00 0.00 C ATOM 742 CG1 VAL A 51 0.794 13.323 -0.537 1.00 0.00 C ATOM 743 CG2 VAL A 51 0.074 11.437 0.994 1.00 0.00 C ATOM 0 H VAL A 51 0.335 12.081 -3.220 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.840 10.332 -1.150 1.00 0.00 H new ATOM 0 HB VAL A 51 1.484 11.319 -0.621 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.520 13.627 0.217 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.186 13.548 -1.529 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.139 13.866 -0.383 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.803 11.794 1.721 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.894 11.895 1.196 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.014 10.353 1.071 1.00 0.00 H new ATOM 753 N CYS A 52 -2.644 12.035 -0.616 1.00 0.00 N ATOM 754 CA CYS A 52 -3.773 12.913 -0.345 1.00 0.00 C ATOM 755 C CYS A 52 -3.298 14.353 -0.179 1.00 0.00 C ATOM 756 O CYS A 52 -2.338 14.601 0.548 1.00 0.00 O ATOM 757 CB CYS A 52 -4.462 12.471 0.952 1.00 0.00 C ATOM 758 SG CYS A 52 -5.051 10.770 1.000 1.00 0.00 S ATOM 0 H CYS A 52 -2.641 11.207 -0.020 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.468 12.856 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.764 12.615 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.310 13.132 1.132 1.00 0.00 H new ATOM 763 N GLU A 53 -3.979 15.301 -0.826 1.00 0.00 N ATOM 764 CA GLU A 53 -3.603 16.708 -0.758 1.00 0.00 C ATOM 765 C GLU A 53 -3.602 17.214 0.689 1.00 0.00 C ATOM 766 O GLU A 53 -4.406 16.769 1.506 1.00 0.00 O ATOM 767 CB GLU A 53 -4.576 17.542 -1.596 1.00 0.00 C ATOM 768 CG GLU A 53 -4.455 17.253 -3.093 1.00 0.00 C ATOM 769 CD GLU A 53 -5.597 17.929 -3.845 1.00 0.00 C ATOM 770 OE1 GLU A 53 -6.680 17.309 -3.911 1.00 0.00 O ATOM 771 OE2 GLU A 53 -5.375 19.069 -4.305 1.00 0.00 O ATOM 0 H GLU A 53 -4.798 15.115 -1.405 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.593 16.810 -1.154 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.597 17.339 -1.271 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.389 18.601 -1.417 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.497 17.615 -3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.479 16.177 -3.268 1.00 0.00 H new ATOM 778 N GLU A 54 -2.731 18.177 0.998 1.00 0.00 N ATOM 779 CA GLU A 54 -2.711 18.823 2.303 1.00 0.00 C ATOM 780 C GLU A 54 -4.115 19.334 2.645 1.00 0.00 C ATOM 781 O GLU A 54 -4.745 19.992 1.819 1.00 0.00 O ATOM 782 CB GLU A 54 -1.689 19.971 2.315 1.00 0.00 C ATOM 783 CG GLU A 54 -0.276 19.550 1.876 1.00 0.00 C ATOM 784 CD GLU A 54 0.271 18.371 2.677 1.00 0.00 C ATOM 785 OE1 GLU A 54 0.203 18.443 3.923 1.00 0.00 O ATOM 786 OE2 GLU A 54 0.742 17.411 2.029 1.00 0.00 O ATOM 0 H GLU A 54 -2.024 18.527 0.351 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.410 18.099 3.060 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.042 20.766 1.658 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.637 20.388 3.321 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.293 19.287 0.818 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.399 20.399 1.982 1.00 0.00 H new ATOM 793 N GLY A 55 -4.617 18.991 3.834 1.00 0.00 N ATOM 794 CA GLY A 55 -5.987 19.271 4.249 1.00 0.00 C ATOM 795 C GLY A 55 -6.823 17.994 4.223 1.00 0.00 C ATOM 796 O GLY A 55 -7.639 17.767 5.117 1.00 0.00 O ATOM 0 H GLY A 55 -4.071 18.503 4.544 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.990 19.695 5.253 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.429 20.016 3.587 1.00 0.00 H new ATOM 800 N PHE A 56 -6.608 17.143 3.216 1.00 0.00 N ATOM 801 CA PHE A 56 -7.177 15.808 3.201 1.00 0.00 C ATOM 802 C PHE A 56 -6.333 14.928 4.118 1.00 0.00 C ATOM 803 O PHE A 56 -5.126 15.129 4.246 1.00 0.00 O ATOM 804 CB PHE A 56 -7.217 15.218 1.788 1.00 0.00 C ATOM 805 CG PHE A 56 -8.145 15.910 0.806 1.00 0.00 C ATOM 806 CD1 PHE A 56 -7.814 17.177 0.290 1.00 0.00 C ATOM 807 CD2 PHE A 56 -9.291 15.246 0.331 1.00 0.00 C ATOM 808 CE1 PHE A 56 -8.611 17.766 -0.707 1.00 0.00 C ATOM 809 CE2 PHE A 56 -10.094 15.837 -0.658 1.00 0.00 C ATOM 810 CZ PHE A 56 -9.751 17.095 -1.183 1.00 0.00 C ATOM 0 H PHE A 56 -6.039 17.364 2.399 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.209 15.855 3.550 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.207 15.237 1.379 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.512 14.171 1.861 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.944 17.699 0.661 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.554 14.277 0.729 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.348 18.734 -1.107 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.975 15.325 -1.015 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.362 17.545 -1.951 1.00 0.00 H new ATOM 820 N TYR A 57 -6.976 13.942 4.735 1.00 0.00 N ATOM 821 CA TYR A 57 -6.351 12.900 5.521 1.00 0.00 C ATOM 822 C TYR A 57 -6.572 11.588 4.791 1.00 0.00 C ATOM 823 O TYR A 57 -7.651 11.350 4.248 1.00 0.00 O ATOM 824 CB TYR A 57 -6.989 12.828 6.912 1.00 0.00 C ATOM 825 CG TYR A 57 -6.569 13.964 7.816 1.00 0.00 C ATOM 826 CD1 TYR A 57 -7.053 15.263 7.577 1.00 0.00 C ATOM 827 CD2 TYR A 57 -5.570 13.752 8.782 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.513 16.356 8.270 1.00 0.00 C ATOM 829 CE2 TYR A 57 -5.018 14.848 9.466 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.478 16.149 9.202 1.00 0.00 C ATOM 831 OH TYR A 57 -4.897 17.205 9.836 1.00 0.00 O ATOM 0 H TYR A 57 -7.991 13.849 4.695 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.288 13.105 5.645 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.074 12.836 6.808 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.720 11.881 7.380 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.843 15.419 6.857 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.228 12.750 8.998 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.889 17.352 8.090 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.238 14.690 10.196 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.202 16.879 10.445 1.00 0.00 H new ATOM 841 N ARG A 58 -5.551 10.736 4.784 1.00 0.00 N ATOM 842 CA ARG A 58 -5.714 9.374 4.331 1.00 0.00 C ATOM 843 C ARG A 58 -6.418 8.657 5.477 1.00 0.00 C ATOM 844 O ARG A 58 -5.763 8.232 6.426 1.00 0.00 O ATOM 845 CB ARG A 58 -4.370 8.733 3.938 1.00 0.00 C ATOM 846 CG ARG A 58 -3.146 9.029 4.821 1.00 0.00 C ATOM 847 CD ARG A 58 -1.928 8.273 4.266 1.00 0.00 C ATOM 848 NE ARG A 58 -2.179 6.822 4.294 1.00 0.00 N ATOM 849 CZ ARG A 58 -1.763 5.916 3.397 1.00 0.00 C ATOM 850 NH1 ARG A 58 -0.850 6.212 2.468 1.00 0.00 N ATOM 851 NH2 ARG A 58 -2.300 4.695 3.426 1.00 0.00 N ATOM 0 H ARG A 58 -4.606 10.972 5.088 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.305 9.311 3.417 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.510 7.652 3.912 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.133 9.049 2.922 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.947 10.100 4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.342 8.723 5.849 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -1.724 8.595 3.245 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.043 8.509 4.857 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.727 6.469 5.078 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.449 7.149 2.427 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.554 5.501 1.799 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.011 4.467 4.121 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.999 3.989 2.754 1.00 0.00 H new ATOM 865 N ASN A 59 -7.754 8.559 5.425 1.00 0.00 N ATOM 866 CA ASN A 59 -8.520 7.931 6.499 1.00 0.00 C ATOM 867 C ASN A 59 -7.938 6.560 6.853 1.00 0.00 C ATOM 868 O ASN A 59 -7.880 6.191 8.021 1.00 0.00 O ATOM 869 CB ASN A 59 -10.000 7.837 6.120 1.00 0.00 C ATOM 870 CG ASN A 59 -10.873 7.362 7.278 1.00 0.00 C ATOM 871 OD1 ASN A 59 -10.583 7.629 8.436 1.00 0.00 O ATOM 872 ND2 ASN A 59 -11.970 6.677 6.968 1.00 0.00 N ATOM 0 H ASN A 59 -8.321 8.907 4.651 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.446 8.556 7.389 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.348 8.814 5.784 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.113 7.152 5.280 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.598 6.358 7.706 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.184 6.471 5.992 1.00 0.00 H new ATOM 879 N LYS A 60 -7.472 5.829 5.833 1.00 0.00 N ATOM 880 CA LYS A 60 -6.690 4.614 5.997 1.00 0.00 C ATOM 881 C LYS A 60 -5.859 4.349 4.734 1.00 0.00 C ATOM 882 O LYS A 60 -4.782 4.920 4.564 1.00 0.00 O ATOM 883 CB LYS A 60 -7.575 3.436 6.444 1.00 0.00 C ATOM 884 CG LYS A 60 -8.983 3.431 5.820 1.00 0.00 C ATOM 885 CD LYS A 60 -9.745 2.124 6.083 1.00 0.00 C ATOM 886 CE LYS A 60 -9.515 1.034 5.024 1.00 0.00 C ATOM 887 NZ LYS A 60 -8.146 0.490 5.043 1.00 0.00 N ATOM 0 H LYS A 60 -7.635 6.076 4.857 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.973 4.742 6.808 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.074 2.502 6.189 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.671 3.460 7.529 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.556 4.267 6.220 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -8.900 3.588 4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.450 1.735 7.058 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.811 2.343 6.136 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -10.224 0.223 5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -9.722 1.446 4.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -8.131 -0.430 4.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -7.504 1.148 4.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -7.835 0.367 6.028 1.00 0.00 H new ATOM 901 N ASP A 61 -6.344 3.497 3.827 1.00 0.00 N ATOM 902 CA ASP A 61 -5.633 3.138 2.603 1.00 0.00 C ATOM 903 C ASP A 61 -5.794 4.250 1.564 1.00 0.00 C ATOM 904 O ASP A 61 -6.545 4.091 0.607 1.00 0.00 O ATOM 905 CB ASP A 61 -6.154 1.790 2.083 1.00 0.00 C ATOM 906 CG ASP A 61 -5.523 1.398 0.747 1.00 0.00 C ATOM 907 OD1 ASP A 61 -4.327 1.717 0.560 1.00 0.00 O ATOM 908 OD2 ASP A 61 -6.251 0.781 -0.059 1.00 0.00 O ATOM 0 H ASP A 61 -7.248 3.035 3.925 1.00 0.00 H new ATOM 0 HA ASP A 61 -4.568 3.030 2.808 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.947 1.015 2.821 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.237 1.841 1.969 1.00 0.00 H new ATOM 913 N ASP A 62 -5.124 5.387 1.784 1.00 0.00 N ATOM 914 CA ASP A 62 -5.256 6.610 0.987 1.00 0.00 C ATOM 915 C ASP A 62 -6.705 6.924 0.607 1.00 0.00 C ATOM 916 O ASP A 62 -7.002 7.451 -0.460 1.00 0.00 O ATOM 917 CB ASP A 62 -4.312 6.583 -0.224 1.00 0.00 C ATOM 918 CG ASP A 62 -2.866 6.843 0.185 1.00 0.00 C ATOM 919 OD1 ASP A 62 -2.620 7.918 0.775 1.00 0.00 O ATOM 920 OD2 ASP A 62 -2.025 5.961 -0.095 1.00 0.00 O ATOM 0 H ASP A 62 -4.454 5.483 2.547 1.00 0.00 H new ATOM 0 HA ASP A 62 -4.945 7.441 1.620 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -4.382 5.614 -0.719 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -4.627 7.335 -0.948 1.00 0.00 H new ATOM 925 N LYS A 63 -7.620 6.673 1.544 1.00 0.00 N ATOM 926 CA LYS A 63 -8.996 7.108 1.428 1.00 0.00 C ATOM 927 C LYS A 63 -9.000 8.586 1.810 1.00 0.00 C ATOM 928 O LYS A 63 -9.194 8.935 2.974 1.00 0.00 O ATOM 929 CB LYS A 63 -9.890 6.223 2.308 1.00 0.00 C ATOM 930 CG LYS A 63 -9.838 4.740 1.900 1.00 0.00 C ATOM 931 CD LYS A 63 -10.524 4.451 0.555 1.00 0.00 C ATOM 932 CE LYS A 63 -10.241 3.016 0.092 1.00 0.00 C ATOM 933 NZ LYS A 63 -8.879 2.879 -0.459 1.00 0.00 N ATOM 0 H LYS A 63 -7.419 6.161 2.403 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.403 7.006 0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -9.581 6.321 3.349 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -10.919 6.577 2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -8.797 4.423 1.844 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.312 4.140 2.677 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -11.599 4.601 0.651 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.170 5.156 -0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -10.365 2.332 0.931 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -10.970 2.727 -0.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.605 1.876 -0.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -8.860 3.245 -1.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -8.211 3.419 0.128 1.00 0.00 H new ATOM 947 N CYS A 64 -8.670 9.431 0.830 1.00 0.00 N ATOM 948 CA CYS A 64 -8.442 10.856 1.016 1.00 0.00 C ATOM 949 C CYS A 64 -9.749 11.576 1.322 1.00 0.00 C ATOM 950 O CYS A 64 -10.544 11.818 0.418 1.00 0.00 O ATOM 951 CB CYS A 64 -7.754 11.474 -0.209 1.00 0.00 C ATOM 952 SG CYS A 64 -6.223 10.659 -0.696 1.00 0.00 S ATOM 0 H CYS A 64 -8.552 9.130 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.775 10.978 1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.447 11.450 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.542 12.523 -0.001 1.00 0.00 H new ATOM 957 N VAL A 65 -9.961 11.953 2.583 1.00 0.00 N ATOM 958 CA VAL A 65 -11.106 12.744 3.016 1.00 0.00 C ATOM 959 C VAL A 65 -10.624 13.689 4.115 1.00 0.00 C ATOM 960 O VAL A 65 -9.678 13.366 4.825 1.00 0.00 O ATOM 961 CB VAL A 65 -12.253 11.838 3.495 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.891 11.059 2.339 1.00 0.00 C ATOM 963 CG2 VAL A 65 -11.798 10.845 4.570 1.00 0.00 C ATOM 0 H VAL A 65 -9.327 11.711 3.345 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.508 13.325 2.186 1.00 0.00 H new ATOM 0 HB VAL A 65 -12.995 12.510 3.926 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -13.696 10.432 2.723 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.294 11.759 1.607 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.137 10.431 1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.643 10.228 4.876 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.010 10.208 4.167 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.417 11.392 5.432 1.00 0.00 H new ATOM 973 N SER A 66 -11.211 14.877 4.240 1.00 0.00 N ATOM 974 CA SER A 66 -10.752 15.867 5.199 1.00 0.00 C ATOM 975 C SER A 66 -11.024 15.421 6.638 1.00 0.00 C ATOM 976 O SER A 66 -11.814 14.509 6.887 1.00 0.00 O ATOM 977 CB SER A 66 -11.417 17.203 4.852 1.00 0.00 C ATOM 978 OG SER A 66 -12.784 16.983 4.552 1.00 0.00 O ATOM 0 H SER A 66 -12.011 15.175 3.682 1.00 0.00 H new ATOM 0 HA SER A 66 -9.670 15.985 5.137 1.00 0.00 H new ATOM 0 HB2 SER A 66 -11.324 17.896 5.688 1.00 0.00 H new ATOM 0 HB3 SER A 66 -10.915 17.661 4.000 1.00 0.00 H new ATOM 0 HG SER A 66 -13.285 17.815 4.680 1.00 0.00 H new ATOM 984 N ALA A 67 -10.385 16.102 7.598 1.00 0.00 N ATOM 985 CA ALA A 67 -10.630 15.905 9.024 1.00 0.00 C ATOM 986 C ALA A 67 -12.132 15.945 9.327 1.00 0.00 C ATOM 987 O ALA A 67 -12.631 15.183 10.145 1.00 0.00 O ATOM 988 CB ALA A 67 -9.880 16.968 9.827 1.00 0.00 C ATOM 0 H ALA A 67 -9.678 16.810 7.400 1.00 0.00 H new ATOM 0 HA ALA A 67 -10.261 14.922 9.315 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.065 16.818 10.891 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.811 16.886 9.629 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -10.228 17.958 9.534 1.00 0.00 H new ATOM 994 N GLU A 68 -12.854 16.801 8.601 1.00 0.00 N ATOM 995 CA GLU A 68 -14.308 16.869 8.578 1.00 0.00 C ATOM 996 C GLU A 68 -14.938 15.468 8.548 1.00 0.00 C ATOM 997 O GLU A 68 -15.832 15.168 9.335 1.00 0.00 O ATOM 998 CB GLU A 68 -14.749 17.677 7.348 1.00 0.00 C ATOM 999 CG GLU A 68 -14.091 19.064 7.255 1.00 0.00 C ATOM 1000 CD GLU A 68 -14.527 19.781 5.982 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -13.982 19.410 4.919 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -15.397 20.671 6.092 1.00 0.00 O ATOM 0 H GLU A 68 -12.419 17.492 7.990 1.00 0.00 H new ATOM 0 HA GLU A 68 -14.650 17.359 9.490 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.512 17.110 6.447 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.832 17.799 7.373 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -14.363 19.660 8.126 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -13.006 18.959 7.266 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.469 14.605 7.639 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.951 13.235 7.543 1.00 0.00 C ATOM 1011 C ASP A 69 -14.514 12.447 8.773 1.00 0.00 C ATOM 1012 O ASP A 69 -15.344 11.817 9.422 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.429 12.562 6.271 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.037 11.171 6.112 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -14.499 10.236 6.745 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -16.029 11.068 5.360 1.00 0.00 O ATOM 0 H ASP A 69 -13.749 14.841 6.956 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.040 13.252 7.496 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -14.674 13.173 5.403 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.342 12.487 6.312 1.00 0.00 H new ATOM 1021 N CYS A 70 -13.214 12.483 9.078 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.613 11.766 10.203 1.00 0.00 C ATOM 1023 C CYS A 70 -13.410 11.965 11.497 1.00 0.00 C ATOM 1024 O CYS A 70 -13.697 11.007 12.210 1.00 0.00 O ATOM 1025 CB CYS A 70 -11.169 12.236 10.390 1.00 0.00 C ATOM 1026 SG CYS A 70 -10.313 11.508 11.799 1.00 0.00 S ATOM 0 H CYS A 70 -12.537 13.023 8.538 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.628 10.700 9.976 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.607 12.008 9.484 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -11.166 13.320 10.502 1.00 0.00 H new ATOM 1031 N GLU A 71 -13.804 13.212 11.776 1.00 0.00 N ATOM 1032 CA GLU A 71 -14.649 13.559 12.910 1.00 0.00 C ATOM 1033 C GLU A 71 -15.938 12.734 12.935 1.00 0.00 C ATOM 1034 O GLU A 71 -16.343 12.262 13.993 1.00 0.00 O ATOM 1035 CB GLU A 71 -14.982 15.057 12.884 1.00 0.00 C ATOM 1036 CG GLU A 71 -13.749 15.908 13.199 1.00 0.00 C ATOM 1037 CD GLU A 71 -14.053 17.397 13.099 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -14.519 17.947 14.120 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -13.828 17.953 12.003 1.00 0.00 O ATOM 0 H GLU A 71 -13.538 14.016 11.208 1.00 0.00 H new ATOM 0 HA GLU A 71 -14.091 13.328 13.818 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -15.372 15.328 11.903 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -15.768 15.269 13.609 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -13.393 15.676 14.203 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -12.945 15.653 12.509 1.00 0.00 H new ATOM 1046 N LEU A 72 -16.599 12.590 11.785 1.00 0.00 N ATOM 1047 CA LEU A 72 -17.847 11.850 11.686 1.00 0.00 C ATOM 1048 C LEU A 72 -17.555 10.353 11.775 1.00 0.00 C ATOM 1049 O LEU A 72 -18.076 9.672 12.661 1.00 0.00 O ATOM 1050 CB LEU A 72 -18.581 12.204 10.384 1.00 0.00 C ATOM 1051 CG LEU A 72 -18.938 13.696 10.262 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -19.495 13.967 8.860 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -19.970 14.130 11.311 1.00 0.00 C ATOM 0 H LEU A 72 -16.280 12.985 10.900 1.00 0.00 H new ATOM 0 HA LEU A 72 -18.502 12.126 12.513 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -17.958 11.918 9.537 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -19.495 11.614 10.321 1.00 0.00 H new ATOM 0 HG LEU A 72 -18.029 14.272 10.433 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -19.750 15.023 8.768 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -18.744 13.708 8.114 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -20.388 13.363 8.700 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -20.191 15.190 11.187 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -20.884 13.551 11.183 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -19.568 13.958 12.310 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.713 9.845 10.870 1.00 0.00 N ATOM 1066 CA ASP A 73 -16.308 8.447 10.804 1.00 0.00 C ATOM 1067 C ASP A 73 -15.384 8.121 11.967 1.00 0.00 C ATOM 1068 O ASP A 73 -14.181 7.931 11.799 1.00 0.00 O ATOM 1069 CB ASP A 73 -15.652 8.159 9.444 1.00 0.00 C ATOM 1070 CG ASP A 73 -15.184 6.709 9.322 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -15.945 5.825 9.770 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -14.080 6.506 8.768 1.00 0.00 O ATOM 0 H ASP A 73 -16.284 10.417 10.143 1.00 0.00 H new ATOM 0 HA ASP A 73 -17.183 7.802 10.890 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -16.362 8.378 8.647 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -14.801 8.826 9.305 1.00 0.00 H new