USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 331 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 Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0954 K(o=-0.095,f=-0.8) USER MOD Single : A 15 ASN :FLIP amide:sc= -29.6! C(o=-31!,f=-30!) USER MOD Single : A 19 SER OG : rot -90:sc= 0.955 USER MOD Single : A 20 GLN : amide:sc= -0.578 X(o=-0.58,f=-0.21) USER MOD Single : A 27 GLN : amide:sc= -0.126 X(o=-0.13,f=-0.32) USER MOD Single : A 29 MET CE :methyl -117:sc= -1.34 (180deg=-7.36!) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 30:sc= 0.629 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.272 K(o=-0.27,f=-1.9!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -1.03 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -10.5! C(o=-11!,f=-22!) USER MOD Single : A 79 HIS : no HD1:sc= -13.6! C(o=-14!,f=-14!) USER MOD Single : A 80 THR OG1 : rot 151:sc= -4.77! USER MOD Single : A 83 HIS : no HE2:sc= -4.25 X(o=-4.3,f=-4.3!) USER MOD Single : A 84 CYS SG : rot -100:sc= -0.368 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -1.994 0.195 3.462 1.00 0.00 N ATOM 124 CA CYS A 10 -0.579 0.076 3.120 1.00 0.00 C ATOM 125 C CYS A 10 -0.346 0.188 1.610 1.00 0.00 C ATOM 126 O CYS A 10 -0.821 -0.641 0.834 1.00 0.00 O ATOM 127 CB CYS A 10 -0.032 -1.255 3.639 1.00 0.00 C ATOM 128 SG CYS A 10 1.543 -1.766 2.882 1.00 0.00 S ATOM 0 HA CYS A 10 -0.049 0.901 3.596 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.104 -1.182 4.718 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.775 -2.033 3.463 1.00 0.00 H new ATOM 133 N THR A 11 0.401 1.218 1.205 1.00 0.00 N ATOM 134 CA THR A 11 0.713 1.440 -0.208 1.00 0.00 C ATOM 135 C THR A 11 2.131 1.962 -0.377 1.00 0.00 C ATOM 136 O THR A 11 2.715 2.512 0.554 1.00 0.00 O ATOM 137 CB THR A 11 -0.252 2.442 -0.836 1.00 0.00 C ATOM 138 OG1 THR A 11 -0.992 3.123 0.155 1.00 0.00 O ATOM 139 CG2 THR A 11 -1.231 1.810 -1.797 1.00 0.00 C ATOM 0 H THR A 11 0.801 1.912 1.837 1.00 0.00 H new ATOM 0 HA THR A 11 0.614 0.478 -0.710 1.00 0.00 H new ATOM 0 HB THR A 11 0.379 3.134 -1.393 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.602 3.760 -0.272 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.887 2.579 -2.206 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.685 1.329 -2.608 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.829 1.066 -1.271 1.00 0.00 H new ATOM 147 N LEU A 12 2.671 1.807 -1.578 1.00 0.00 N ATOM 148 CA LEU A 12 4.016 2.283 -1.873 1.00 0.00 C ATOM 149 C LEU A 12 4.146 3.756 -1.559 1.00 0.00 C ATOM 150 O LEU A 12 3.357 4.573 -2.035 1.00 0.00 O ATOM 151 CB LEU A 12 4.352 2.062 -3.338 1.00 0.00 C ATOM 152 CG LEU A 12 4.801 0.653 -3.687 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.597 -0.254 -3.855 1.00 0.00 C ATOM 154 CD2 LEU A 12 5.634 0.683 -4.956 1.00 0.00 C ATOM 0 H LEU A 12 2.200 1.356 -2.362 1.00 0.00 H new ATOM 0 HA LEU A 12 4.709 1.718 -1.250 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.475 2.307 -3.938 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.139 2.760 -3.624 1.00 0.00 H new ATOM 0 HG LEU A 12 5.413 0.258 -2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.932 -1.261 -4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.029 -0.281 -2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.963 0.127 -4.656 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.955 -0.329 -5.204 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.036 1.085 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.509 1.314 -4.802 1.00 0.00 H new ATOM 166 N GLN A 13 5.147 4.104 -0.770 1.00 0.00 N ATOM 167 CA GLN A 13 5.355 5.494 -0.430 1.00 0.00 C ATOM 168 C GLN A 13 6.789 5.907 -0.637 1.00 0.00 C ATOM 169 O GLN A 13 7.516 6.247 0.293 1.00 0.00 O ATOM 170 CB GLN A 13 4.901 5.773 0.976 1.00 0.00 C ATOM 171 CG GLN A 13 3.478 5.316 1.214 1.00 0.00 C ATOM 172 CD GLN A 13 2.569 6.427 1.701 1.00 0.00 C ATOM 173 OE1 GLN A 13 3.010 7.356 2.377 1.00 0.00 O ATOM 174 NE2 GLN A 13 1.289 6.334 1.355 1.00 0.00 N ATOM 0 H GLN A 13 5.817 3.453 -0.360 1.00 0.00 H new ATOM 0 HA GLN A 13 4.747 6.096 -1.105 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.566 5.270 1.678 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.977 6.842 1.176 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.075 4.905 0.288 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.480 4.509 1.947 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.969 5.545 0.793 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.627 7.051 1.651 1.00 0.00 H new ATOM 183 N GLU A 14 7.147 5.855 -1.893 1.00 0.00 N ATOM 184 CA GLU A 14 8.478 6.200 -2.382 1.00 0.00 C ATOM 185 C GLU A 14 9.507 6.271 -1.271 1.00 0.00 C ATOM 186 O GLU A 14 9.325 6.931 -0.250 1.00 0.00 O ATOM 187 CB GLU A 14 8.471 7.514 -3.156 1.00 0.00 C ATOM 188 CG GLU A 14 9.696 7.686 -4.045 1.00 0.00 C ATOM 189 CD GLU A 14 10.104 9.137 -4.209 1.00 0.00 C ATOM 190 OE1 GLU A 14 10.101 9.872 -3.200 1.00 0.00 O ATOM 191 OE2 GLU A 14 10.428 9.537 -5.347 1.00 0.00 O ATOM 0 H GLU A 14 6.510 5.564 -2.635 1.00 0.00 H new ATOM 0 HA GLU A 14 8.764 5.392 -3.056 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.572 7.562 -3.771 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.420 8.344 -2.452 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.529 7.125 -3.621 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.490 7.258 -5.026 1.00 0.00 H new ATOM 198 N ASN A 15 10.596 5.581 -1.511 1.00 0.00 N ATOM 199 CA ASN A 15 11.704 5.513 -0.584 1.00 0.00 C ATOM 200 C ASN A 15 12.226 6.885 -0.194 1.00 0.00 C ATOM 201 O ASN A 15 12.505 7.722 -1.050 1.00 0.00 O ATOM 202 CB ASN A 15 12.827 4.722 -1.209 1.00 0.00 C ATOM 203 CG ASN A 15 13.468 3.792 -0.223 1.00 0.00 C ATOM 204 OD1 ASN A 15 14.510 3.118 -0.663 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 13.021 3.674 0.916 1.00 0.00 N flip ATOM 0 H ASN A 15 10.741 5.044 -2.366 1.00 0.00 H new ATOM 0 HA ASN A 15 11.339 5.029 0.322 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.442 4.149 -2.053 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.578 5.406 -1.604 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.210 4.221 1.205 1.00 0.00 H new ATOM 0 HD22 ASN A 15 13.461 3.029 1.572 1.00 0.00 H new ATOM 212 N PRO A 16 12.380 7.124 1.111 1.00 0.00 N ATOM 213 CA PRO A 16 12.887 8.381 1.628 1.00 0.00 C ATOM 214 C PRO A 16 14.403 8.384 1.750 1.00 0.00 C ATOM 215 O PRO A 16 14.991 9.292 2.339 1.00 0.00 O ATOM 216 CB PRO A 16 12.232 8.453 3.000 1.00 0.00 C ATOM 217 CG PRO A 16 12.162 7.026 3.447 1.00 0.00 C ATOM 218 CD PRO A 16 12.075 6.178 2.195 1.00 0.00 C ATOM 0 HA PRO A 16 12.662 9.228 0.980 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.819 9.059 3.691 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.241 8.903 2.945 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.042 6.761 4.033 1.00 0.00 H new ATOM 0 HG3 PRO A 16 11.293 6.863 4.085 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.788 5.354 2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.084 5.739 2.077 1.00 0.00 H new ATOM 226 N PHE A 17 15.027 7.372 1.169 1.00 0.00 N ATOM 227 CA PHE A 17 16.480 7.257 1.183 1.00 0.00 C ATOM 228 C PHE A 17 17.010 7.152 -0.227 1.00 0.00 C ATOM 229 O PHE A 17 17.869 7.925 -0.650 1.00 0.00 O ATOM 230 CB PHE A 17 16.965 6.025 1.944 1.00 0.00 C ATOM 231 CG PHE A 17 15.910 5.047 2.342 1.00 0.00 C ATOM 232 CD1 PHE A 17 14.963 5.364 3.296 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.895 3.786 1.776 1.00 0.00 C ATOM 234 CE1 PHE A 17 14.013 4.440 3.674 1.00 0.00 C ATOM 235 CE2 PHE A 17 14.955 2.855 2.151 1.00 0.00 C ATOM 236 CZ PHE A 17 14.007 3.181 3.103 1.00 0.00 C ATOM 0 H PHE A 17 14.550 6.615 0.680 1.00 0.00 H new ATOM 0 HA PHE A 17 16.849 8.153 1.683 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.699 5.507 1.327 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.482 6.358 2.844 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.967 6.344 3.750 1.00 0.00 H new ATOM 0 HD2 PHE A 17 16.631 3.528 1.029 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.273 4.700 4.417 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.957 1.872 1.703 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.265 2.455 3.399 1.00 0.00 H new ATOM 246 N PHE A 18 16.492 6.169 -0.941 1.00 0.00 N ATOM 247 CA PHE A 18 16.909 5.926 -2.304 1.00 0.00 C ATOM 248 C PHE A 18 16.306 6.966 -3.236 1.00 0.00 C ATOM 249 O PHE A 18 16.684 7.074 -4.401 1.00 0.00 O ATOM 250 CB PHE A 18 16.490 4.528 -2.744 1.00 0.00 C ATOM 251 CG PHE A 18 17.488 3.842 -3.636 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.871 4.412 -4.838 1.00 0.00 C ATOM 253 CD2 PHE A 18 18.039 2.625 -3.271 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.787 3.783 -5.659 1.00 0.00 C ATOM 255 CE2 PHE A 18 18.956 1.990 -4.086 1.00 0.00 C ATOM 256 CZ PHE A 18 19.331 2.570 -5.283 1.00 0.00 C ATOM 0 H PHE A 18 15.780 5.526 -0.595 1.00 0.00 H new ATOM 0 HA PHE A 18 17.995 6.000 -2.351 1.00 0.00 H new ATOM 0 HB2 PHE A 18 16.327 3.913 -1.859 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.536 4.594 -3.267 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.449 5.360 -5.138 1.00 0.00 H new ATOM 0 HD2 PHE A 18 17.748 2.167 -2.337 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.078 4.239 -6.594 1.00 0.00 H new ATOM 0 HE2 PHE A 18 19.379 1.042 -3.788 1.00 0.00 H new ATOM 0 HZ PHE A 18 20.047 2.076 -5.923 1.00 0.00 H new ATOM 266 N SER A 19 15.356 7.728 -2.707 1.00 0.00 N ATOM 267 CA SER A 19 14.685 8.760 -3.485 1.00 0.00 C ATOM 268 C SER A 19 15.679 9.799 -3.989 1.00 0.00 C ATOM 269 O SER A 19 16.138 10.654 -3.232 1.00 0.00 O ATOM 270 CB SER A 19 13.604 9.439 -2.646 1.00 0.00 C ATOM 271 OG SER A 19 14.016 9.584 -1.298 1.00 0.00 O ATOM 0 H SER A 19 15.034 7.650 -1.742 1.00 0.00 H new ATOM 0 HA SER A 19 14.221 8.282 -4.347 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.376 10.418 -3.066 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.686 8.852 -2.687 1.00 0.00 H new ATOM 0 HG SER A 19 13.753 8.789 -0.788 1.00 0.00 H new ATOM 277 N GLN A 20 16.004 9.717 -5.272 1.00 0.00 N ATOM 278 CA GLN A 20 16.945 10.652 -5.883 1.00 0.00 C ATOM 279 C GLN A 20 16.439 11.125 -7.242 1.00 0.00 C ATOM 280 O GLN A 20 15.600 10.471 -7.860 1.00 0.00 O ATOM 281 CB GLN A 20 18.317 9.993 -6.036 1.00 0.00 C ATOM 282 CG GLN A 20 18.734 9.176 -4.825 1.00 0.00 C ATOM 283 CD GLN A 20 19.915 9.783 -4.094 1.00 0.00 C ATOM 284 OE1 GLN A 20 19.936 9.839 -2.864 1.00 0.00 O ATOM 285 NE2 GLN A 20 20.905 10.242 -4.849 1.00 0.00 N ATOM 0 H GLN A 20 15.632 9.014 -5.911 1.00 0.00 H new ATOM 0 HA GLN A 20 17.035 11.520 -5.230 1.00 0.00 H new ATOM 0 HB2 GLN A 20 18.305 9.347 -6.914 1.00 0.00 H new ATOM 0 HB3 GLN A 20 19.064 10.765 -6.218 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.891 9.092 -4.140 1.00 0.00 H new ATOM 0 HG3 GLN A 20 18.988 8.165 -5.143 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.845 10.175 -5.865 1.00 0.00 H new ATOM 0 HE22 GLN A 20 21.726 10.662 -4.413 1.00 0.00 H new ATOM 294 N PRO A 21 16.951 12.270 -7.725 1.00 0.00 N ATOM 295 CA PRO A 21 16.555 12.831 -9.022 1.00 0.00 C ATOM 296 C PRO A 21 16.812 11.853 -10.161 1.00 0.00 C ATOM 297 O PRO A 21 17.611 12.117 -11.058 1.00 0.00 O ATOM 298 CB PRO A 21 17.442 14.074 -9.175 1.00 0.00 C ATOM 299 CG PRO A 21 18.542 13.897 -8.184 1.00 0.00 C ATOM 300 CD PRO A 21 17.954 13.106 -7.052 1.00 0.00 C ATOM 0 HA PRO A 21 15.489 13.056 -9.060 1.00 0.00 H new ATOM 0 HB2 PRO A 21 17.835 14.154 -10.189 1.00 0.00 H new ATOM 0 HB3 PRO A 21 16.878 14.986 -8.978 1.00 0.00 H new ATOM 0 HG2 PRO A 21 19.388 13.372 -8.629 1.00 0.00 H new ATOM 0 HG3 PRO A 21 18.912 14.861 -7.836 1.00 0.00 H new ATOM 0 HD2 PRO A 21 18.708 12.504 -6.545 1.00 0.00 H new ATOM 0 HD3 PRO A 21 17.503 13.752 -6.299 1.00 0.00 H new ATOM 308 N GLY A 22 16.131 10.717 -10.106 1.00 0.00 N ATOM 309 CA GLY A 22 16.292 9.697 -11.122 1.00 0.00 C ATOM 310 C GLY A 22 15.908 8.328 -10.611 1.00 0.00 C ATOM 311 O GLY A 22 15.680 7.405 -11.392 1.00 0.00 O ATOM 0 H GLY A 22 15.465 10.483 -9.370 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.679 9.947 -11.988 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.328 9.681 -11.460 1.00 0.00 H new ATOM 315 N ALA A 23 15.839 8.197 -9.291 1.00 0.00 N ATOM 316 CA ALA A 23 15.483 6.932 -8.670 1.00 0.00 C ATOM 317 C ALA A 23 14.713 7.149 -7.390 1.00 0.00 C ATOM 318 O ALA A 23 15.266 7.501 -6.348 1.00 0.00 O ATOM 319 CB ALA A 23 16.727 6.106 -8.418 1.00 0.00 C ATOM 0 H ALA A 23 16.025 8.953 -8.632 1.00 0.00 H new ATOM 0 HA ALA A 23 14.834 6.386 -9.355 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.448 5.161 -7.953 1.00 0.00 H new ATOM 0 HB2 ALA A 23 17.231 5.910 -9.364 1.00 0.00 H new ATOM 0 HB3 ALA A 23 17.398 6.652 -7.756 1.00 0.00 H new ATOM 325 N PRO A 24 13.404 6.970 -7.491 1.00 0.00 N ATOM 326 CA PRO A 24 12.469 7.158 -6.413 1.00 0.00 C ATOM 327 C PRO A 24 11.955 5.859 -5.817 1.00 0.00 C ATOM 328 O PRO A 24 10.754 5.592 -5.834 1.00 0.00 O ATOM 329 CB PRO A 24 11.357 7.889 -7.153 1.00 0.00 C ATOM 330 CG PRO A 24 11.378 7.317 -8.547 1.00 0.00 C ATOM 331 CD PRO A 24 12.695 6.608 -8.715 1.00 0.00 C ATOM 0 HA PRO A 24 12.897 7.674 -5.553 1.00 0.00 H new ATOM 0 HB2 PRO A 24 10.391 7.728 -6.674 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.531 8.965 -7.165 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.547 6.626 -8.692 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.269 8.108 -9.289 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.567 5.529 -8.807 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.226 6.943 -9.606 1.00 0.00 H new ATOM 339 N ILE A 25 12.871 5.067 -5.278 1.00 0.00 N ATOM 340 CA ILE A 25 12.540 3.816 -4.651 1.00 0.00 C ATOM 341 C ILE A 25 11.237 3.891 -3.873 1.00 0.00 C ATOM 342 O ILE A 25 10.512 4.880 -3.951 1.00 0.00 O ATOM 343 CB ILE A 25 13.695 3.416 -3.751 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.880 3.114 -4.634 1.00 0.00 C ATOM 345 CG2 ILE A 25 13.349 2.201 -2.918 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.524 2.114 -5.700 1.00 0.00 C ATOM 0 H ILE A 25 13.868 5.284 -5.268 1.00 0.00 H new ATOM 0 HA ILE A 25 12.386 3.061 -5.422 1.00 0.00 H new ATOM 0 HB ILE A 25 13.919 4.229 -3.061 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.234 4.034 -5.099 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.699 2.727 -4.028 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.197 1.941 -2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.484 2.423 -2.293 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.116 1.363 -3.575 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.398 1.917 -6.320 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.194 1.186 -5.233 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.722 2.514 -6.320 1.00 0.00 H new ATOM 358 N LEU A 26 10.902 2.814 -3.181 1.00 0.00 N ATOM 359 CA LEU A 26 9.639 2.741 -2.479 1.00 0.00 C ATOM 360 C LEU A 26 9.675 1.912 -1.224 1.00 0.00 C ATOM 361 O LEU A 26 10.720 1.623 -0.652 1.00 0.00 O ATOM 362 CB LEU A 26 8.677 2.090 -3.433 1.00 0.00 C ATOM 363 CG LEU A 26 9.274 1.949 -4.819 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.854 0.652 -5.474 1.00 0.00 C ATOM 365 CD2 LEU A 26 8.909 3.137 -5.694 1.00 0.00 C ATOM 0 H LEU A 26 11.487 1.983 -3.093 1.00 0.00 H new ATOM 0 HA LEU A 26 9.362 3.749 -2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.398 1.107 -3.055 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.763 2.681 -3.489 1.00 0.00 H new ATOM 0 HG LEU A 26 10.358 1.929 -4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.300 0.584 -6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.191 -0.188 -4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.768 0.624 -5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.350 3.010 -6.683 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.825 3.202 -5.786 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.290 4.053 -5.242 1.00 0.00 H new ATOM 377 N GLN A 27 8.481 1.530 -0.835 1.00 0.00 N ATOM 378 CA GLN A 27 8.272 0.695 0.341 1.00 0.00 C ATOM 379 C GLN A 27 6.860 0.871 0.881 1.00 0.00 C ATOM 380 O GLN A 27 6.608 1.702 1.753 1.00 0.00 O ATOM 381 CB GLN A 27 9.310 1.001 1.418 1.00 0.00 C ATOM 382 CG GLN A 27 8.968 0.409 2.777 1.00 0.00 C ATOM 383 CD GLN A 27 9.785 -0.828 3.097 1.00 0.00 C ATOM 384 OE1 GLN A 27 10.989 -0.875 2.844 1.00 0.00 O ATOM 385 NE2 GLN A 27 9.132 -1.839 3.658 1.00 0.00 N ATOM 0 H GLN A 27 7.621 1.786 -1.321 1.00 0.00 H new ATOM 0 HA GLN A 27 8.394 -0.347 0.044 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.279 0.618 1.097 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.412 2.082 1.517 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.136 1.160 3.549 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.908 0.156 2.803 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.134 -1.757 3.850 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.629 -2.697 3.897 1.00 0.00 H new ATOM 394 N CYS A 28 5.946 0.078 0.336 1.00 0.00 N ATOM 395 CA CYS A 28 4.544 0.118 0.723 1.00 0.00 C ATOM 396 C CYS A 28 4.387 0.564 2.179 1.00 0.00 C ATOM 397 O CYS A 28 4.723 -0.182 3.098 1.00 0.00 O ATOM 398 CB CYS A 28 3.901 -1.260 0.534 1.00 0.00 C ATOM 399 SG CYS A 28 2.410 -1.245 -0.517 1.00 0.00 S ATOM 0 H CYS A 28 6.157 -0.610 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 28 4.041 0.842 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.636 -1.935 0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.640 -1.665 1.512 1.00 0.00 H new ATOM 404 N MET A 29 3.886 1.780 2.392 1.00 0.00 N ATOM 405 CA MET A 29 3.705 2.296 3.750 1.00 0.00 C ATOM 406 C MET A 29 2.233 2.310 4.168 1.00 0.00 C ATOM 407 O MET A 29 1.784 1.424 4.896 1.00 0.00 O ATOM 408 CB MET A 29 4.295 3.701 3.883 1.00 0.00 C ATOM 409 CG MET A 29 4.929 3.964 5.240 1.00 0.00 C ATOM 410 SD MET A 29 3.752 4.614 6.442 1.00 0.00 S ATOM 411 CE MET A 29 3.021 3.098 7.055 1.00 0.00 C ATOM 0 H MET A 29 3.601 2.421 1.651 1.00 0.00 H new ATOM 0 HA MET A 29 4.238 1.619 4.418 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.045 3.847 3.106 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.508 4.435 3.709 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.358 3.038 5.622 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.750 4.671 5.122 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.958 3.083 6.813 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.511 2.243 6.589 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.148 3.044 8.136 1.00 0.00 H new ATOM 874 N CYS A 59 -4.332 -6.942 3.442 1.00 0.00 N ATOM 875 CA CYS A 59 -2.910 -7.087 3.730 1.00 0.00 C ATOM 876 C CYS A 59 -2.063 -6.853 2.486 1.00 0.00 C ATOM 877 O CYS A 59 -2.201 -7.558 1.486 1.00 0.00 O ATOM 878 CB CYS A 59 -2.615 -8.477 4.300 1.00 0.00 C ATOM 879 SG CYS A 59 -3.631 -8.931 5.744 1.00 0.00 S ATOM 0 HA CYS A 59 -2.649 -6.331 4.471 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.769 -9.218 3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.563 -8.525 4.582 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.305 -10.123 6.146 1.00 0.00 H new ATOM 884 N CYS A 60 -1.178 -5.865 2.559 1.00 0.00 N ATOM 885 CA CYS A 60 -0.303 -5.550 1.439 1.00 0.00 C ATOM 886 C CYS A 60 0.894 -6.487 1.414 1.00 0.00 C ATOM 887 O CYS A 60 1.091 -7.290 2.326 1.00 0.00 O ATOM 888 CB CYS A 60 0.185 -4.102 1.510 1.00 0.00 C ATOM 889 SG CYS A 60 1.406 -3.790 2.825 1.00 0.00 S ATOM 0 H CYS A 60 -1.049 -5.272 3.379 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.881 -5.680 0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.624 -3.831 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.673 -3.448 1.664 1.00 0.00 H new ATOM 894 N VAL A 61 1.686 -6.369 0.360 1.00 0.00 N ATOM 895 CA VAL A 61 2.873 -7.190 0.182 1.00 0.00 C ATOM 896 C VAL A 61 3.373 -7.065 -1.248 1.00 0.00 C ATOM 897 O VAL A 61 3.522 -8.061 -1.953 1.00 0.00 O ATOM 898 CB VAL A 61 2.594 -8.674 0.495 1.00 0.00 C ATOM 899 CG1 VAL A 61 1.688 -9.287 -0.562 1.00 0.00 C ATOM 900 CG2 VAL A 61 3.898 -9.448 0.605 1.00 0.00 C ATOM 0 H VAL A 61 1.524 -5.702 -0.395 1.00 0.00 H new ATOM 0 HA VAL A 61 3.630 -6.832 0.880 1.00 0.00 H new ATOM 0 HB VAL A 61 2.079 -8.732 1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.505 -10.334 -0.321 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.741 -8.749 -0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 61 2.169 -9.218 -1.538 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.683 -10.493 0.826 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.442 -9.381 -0.337 1.00 0.00 H new ATOM 0 HG23 VAL A 61 4.506 -9.025 1.405 1.00 0.00 H new ATOM 910 N ALA A 62 3.616 -5.822 -1.665 1.00 0.00 N ATOM 911 CA ALA A 62 4.087 -5.527 -3.015 1.00 0.00 C ATOM 912 C ALA A 62 3.812 -6.680 -3.980 1.00 0.00 C ATOM 913 O ALA A 62 4.477 -7.716 -3.935 1.00 0.00 O ATOM 914 CB ALA A 62 5.565 -5.186 -2.989 1.00 0.00 C ATOM 0 H ALA A 62 3.492 -4.997 -1.079 1.00 0.00 H new ATOM 0 HA ALA A 62 3.531 -4.664 -3.381 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.906 -4.968 -4.001 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.726 -4.314 -2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 62 6.127 -6.031 -2.591 1.00 0.00 H new ATOM 920 N LYS A 63 2.837 -6.483 -4.864 1.00 0.00 N ATOM 921 CA LYS A 63 2.478 -7.492 -5.850 1.00 0.00 C ATOM 922 C LYS A 63 3.713 -7.914 -6.621 1.00 0.00 C ATOM 923 O LYS A 63 3.810 -9.037 -7.117 1.00 0.00 O ATOM 924 CB LYS A 63 1.427 -6.936 -6.811 1.00 0.00 C ATOM 925 CG LYS A 63 0.846 -7.979 -7.747 1.00 0.00 C ATOM 926 CD LYS A 63 0.083 -7.333 -8.894 1.00 0.00 C ATOM 927 CE LYS A 63 -0.687 -8.361 -9.707 1.00 0.00 C ATOM 928 NZ LYS A 63 -0.753 -7.989 -11.148 1.00 0.00 N ATOM 0 H LYS A 63 2.281 -5.629 -4.915 1.00 0.00 H new ATOM 0 HA LYS A 63 2.061 -8.359 -5.338 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.619 -6.489 -6.233 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.875 -6.138 -7.403 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.649 -8.599 -8.146 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.180 -8.638 -7.191 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.609 -6.590 -8.498 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.781 -6.804 -9.543 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.211 -9.336 -9.605 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.697 -8.456 -9.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.286 -8.714 -11.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.230 -7.070 -11.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.210 -7.923 -11.534 1.00 0.00 H new ATOM 942 N SER A 64 4.658 -6.993 -6.702 1.00 0.00 N ATOM 943 CA SER A 64 5.914 -7.229 -7.395 1.00 0.00 C ATOM 944 C SER A 64 6.965 -6.247 -6.894 1.00 0.00 C ATOM 945 O SER A 64 6.772 -5.036 -6.970 1.00 0.00 O ATOM 946 CB SER A 64 5.727 -7.083 -8.905 1.00 0.00 C ATOM 947 OG SER A 64 5.256 -8.290 -9.481 1.00 0.00 O ATOM 0 H SER A 64 4.577 -6.063 -6.291 1.00 0.00 H new ATOM 0 HA SER A 64 6.248 -8.246 -7.190 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.021 -6.279 -9.111 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.674 -6.802 -9.366 1.00 0.00 H new ATOM 0 HG SER A 64 4.712 -8.775 -8.825 1.00 0.00 H new ATOM 953 N TYR A 65 8.063 -6.767 -6.358 1.00 0.00 N ATOM 954 CA TYR A 65 9.120 -5.914 -5.822 1.00 0.00 C ATOM 955 C TYR A 65 10.320 -5.833 -6.749 1.00 0.00 C ATOM 956 O TYR A 65 10.595 -6.757 -7.515 1.00 0.00 O ATOM 957 CB TYR A 65 9.595 -6.439 -4.465 1.00 0.00 C ATOM 958 CG TYR A 65 9.673 -7.947 -4.382 1.00 0.00 C ATOM 959 CD1 TYR A 65 10.600 -8.652 -5.138 1.00 0.00 C ATOM 960 CD2 TYR A 65 8.829 -8.665 -3.544 1.00 0.00 C ATOM 961 CE1 TYR A 65 10.684 -10.029 -5.064 1.00 0.00 C ATOM 962 CE2 TYR A 65 8.907 -10.043 -3.462 1.00 0.00 C ATOM 963 CZ TYR A 65 9.835 -10.720 -4.225 1.00 0.00 C ATOM 964 OH TYR A 65 9.914 -12.092 -4.147 1.00 0.00 O ATOM 0 H TYR A 65 8.245 -7.768 -6.283 1.00 0.00 H new ATOM 0 HA TYR A 65 8.690 -4.918 -5.718 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.579 -6.022 -4.250 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.919 -6.077 -3.690 1.00 0.00 H new ATOM 0 HD1 TYR A 65 11.267 -8.114 -5.795 1.00 0.00 H new ATOM 0 HD2 TYR A 65 8.100 -8.138 -2.947 1.00 0.00 H new ATOM 0 HE1 TYR A 65 11.411 -10.561 -5.660 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.245 -10.586 -2.804 1.00 0.00 H new ATOM 0 HH TYR A 65 9.247 -12.422 -3.509 1.00 0.00 H new ATOM 974 N ASN A 66 11.069 -4.740 -6.630 1.00 0.00 N ATOM 975 CA ASN A 66 12.285 -4.569 -7.413 1.00 0.00 C ATOM 976 C ASN A 66 13.408 -4.277 -6.448 1.00 0.00 C ATOM 977 O ASN A 66 14.414 -3.647 -6.771 1.00 0.00 O ATOM 978 CB ASN A 66 12.140 -3.446 -8.440 1.00 0.00 C ATOM 979 CG ASN A 66 12.234 -3.934 -9.869 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.045 -5.117 -10.151 1.00 0.00 O ATOM 981 ND2 ASN A 66 12.527 -3.016 -10.781 1.00 0.00 N ATOM 0 H ASN A 66 10.855 -3.965 -6.002 1.00 0.00 H new ATOM 0 HA ASN A 66 12.493 -5.477 -7.979 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.181 -2.950 -8.294 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.915 -2.700 -8.265 1.00 0.00 H new ATOM 0 HD21 ASN A 66 12.604 -3.279 -11.763 1.00 0.00 H new ATOM 0 HD22 ASN A 66 12.675 -2.047 -10.500 1.00 0.00 H new ATOM 988 N ARG A 67 13.169 -4.757 -5.246 1.00 0.00 N ATOM 989 CA ARG A 67 14.071 -4.611 -4.115 1.00 0.00 C ATOM 990 C ARG A 67 15.373 -3.932 -4.508 1.00 0.00 C ATOM 991 O ARG A 67 16.277 -4.549 -5.072 1.00 0.00 O ATOM 992 CB ARG A 67 14.346 -5.977 -3.510 1.00 0.00 C ATOM 993 CG ARG A 67 14.472 -7.049 -4.562 1.00 0.00 C ATOM 994 CD ARG A 67 15.143 -8.301 -4.019 1.00 0.00 C ATOM 995 NE ARG A 67 16.584 -8.126 -3.859 1.00 0.00 N ATOM 996 CZ ARG A 67 17.432 -8.014 -4.878 1.00 0.00 C ATOM 997 NH1 ARG A 67 16.982 -8.065 -6.124 1.00 0.00 N ATOM 998 NH2 ARG A 67 18.728 -7.848 -4.651 1.00 0.00 N ATOM 0 H ARG A 67 12.320 -5.274 -5.019 1.00 0.00 H new ATOM 0 HA ARG A 67 13.588 -3.971 -3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.264 -5.935 -2.924 1.00 0.00 H new ATOM 0 HB3 ARG A 67 13.541 -6.237 -2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 67 13.482 -7.303 -4.942 1.00 0.00 H new ATOM 0 HG3 ARG A 67 15.047 -6.665 -5.404 1.00 0.00 H new ATOM 0 HD2 ARG A 67 14.701 -8.561 -3.057 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.952 -9.136 -4.693 1.00 0.00 H new ATOM 0 HE ARG A 67 16.962 -8.087 -2.912 1.00 0.00 H new ATOM 0 HH11 ARG A 67 15.985 -8.190 -6.302 1.00 0.00 H new ATOM 0 HH12 ARG A 67 17.632 -7.979 -6.905 1.00 0.00 H new ATOM 0 HH21 ARG A 67 19.077 -7.806 -3.693 1.00 0.00 H new ATOM 0 HH22 ARG A 67 19.376 -7.762 -5.434 1.00 0.00 H new ATOM 1012 N VAL A 68 15.449 -2.655 -4.187 1.00 0.00 N ATOM 1013 CA VAL A 68 16.627 -1.845 -4.475 1.00 0.00 C ATOM 1014 C VAL A 68 17.445 -1.630 -3.210 1.00 0.00 C ATOM 1015 O VAL A 68 17.824 -0.504 -2.885 1.00 0.00 O ATOM 1016 CB VAL A 68 16.251 -0.463 -5.058 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.230 -0.586 -6.179 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.722 0.455 -3.965 1.00 0.00 C ATOM 0 H VAL A 68 14.699 -2.146 -3.719 1.00 0.00 H new ATOM 0 HA VAL A 68 17.211 -2.390 -5.216 1.00 0.00 H new ATOM 0 HB VAL A 68 17.158 -0.028 -5.477 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.991 0.405 -6.563 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.643 -1.197 -6.982 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.324 -1.055 -5.796 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.463 1.422 -4.396 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.835 0.010 -3.514 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.488 0.591 -3.202 1.00 0.00 H new ATOM 1028 N THR A 69 17.696 -2.714 -2.492 1.00 0.00 N ATOM 1029 CA THR A 69 18.447 -2.652 -1.245 1.00 0.00 C ATOM 1030 C THR A 69 19.317 -1.409 -1.173 1.00 0.00 C ATOM 1031 O THR A 69 20.224 -1.219 -1.985 1.00 0.00 O ATOM 1032 CB THR A 69 19.326 -3.879 -1.054 1.00 0.00 C ATOM 1033 OG1 THR A 69 18.541 -5.048 -0.892 1.00 0.00 O ATOM 1034 CG2 THR A 69 20.221 -3.743 0.158 1.00 0.00 C ATOM 0 H THR A 69 17.390 -3.652 -2.752 1.00 0.00 H new ATOM 0 HA THR A 69 17.705 -2.616 -0.447 1.00 0.00 H new ATOM 0 HB THR A 69 19.939 -3.960 -1.951 1.00 0.00 H new ATOM 0 HG1 THR A 69 19.129 -5.823 -0.773 1.00 0.00 H new ATOM 0 HG21 THR A 69 20.833 -4.639 0.261 1.00 0.00 H new ATOM 0 HG22 THR A 69 20.867 -2.874 0.037 1.00 0.00 H new ATOM 0 HG23 THR A 69 19.608 -3.618 1.051 1.00 0.00 H new ATOM 1042 N VAL A 70 19.040 -0.572 -0.188 1.00 0.00 N ATOM 1043 CA VAL A 70 19.802 0.653 0.006 1.00 0.00 C ATOM 1044 C VAL A 70 20.636 0.604 1.263 1.00 0.00 C ATOM 1045 O VAL A 70 20.877 -0.455 1.843 1.00 0.00 O ATOM 1046 CB VAL A 70 18.907 1.897 0.106 1.00 0.00 C ATOM 1047 CG1 VAL A 70 19.355 2.967 -0.879 1.00 0.00 C ATOM 1048 CG2 VAL A 70 17.445 1.539 -0.102 1.00 0.00 C ATOM 0 H VAL A 70 18.293 -0.717 0.491 1.00 0.00 H new ATOM 0 HA VAL A 70 20.440 0.727 -0.875 1.00 0.00 H new ATOM 0 HB VAL A 70 19.008 2.303 1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 70 18.706 3.838 -0.790 1.00 0.00 H new ATOM 0 HG12 VAL A 70 20.383 3.256 -0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 70 19.297 2.574 -1.894 1.00 0.00 H new ATOM 0 HG21 VAL A 70 16.835 2.439 -0.026 1.00 0.00 H new ATOM 0 HG22 VAL A 70 17.316 1.096 -1.090 1.00 0.00 H new ATOM 0 HG23 VAL A 70 17.133 0.824 0.660 1.00 0.00 H new ATOM 1058 N MET A 71 21.076 1.782 1.661 1.00 0.00 N ATOM 1059 CA MET A 71 21.899 1.943 2.839 1.00 0.00 C ATOM 1060 C MET A 71 21.570 0.911 3.902 1.00 0.00 C ATOM 1061 O MET A 71 20.436 0.442 4.004 1.00 0.00 O ATOM 1062 CB MET A 71 21.749 3.350 3.407 1.00 0.00 C ATOM 1063 CG MET A 71 22.794 4.306 2.874 1.00 0.00 C ATOM 1064 SD MET A 71 23.453 5.407 4.141 1.00 0.00 S ATOM 1065 CE MET A 71 24.953 5.968 3.339 1.00 0.00 C ATOM 0 H MET A 71 20.871 2.655 1.174 1.00 0.00 H new ATOM 0 HA MET A 71 22.935 1.789 2.536 1.00 0.00 H new ATOM 0 HB2 MET A 71 20.757 3.731 3.167 1.00 0.00 H new ATOM 0 HB3 MET A 71 21.820 3.309 4.494 1.00 0.00 H new ATOM 0 HG2 MET A 71 23.612 3.734 2.436 1.00 0.00 H new ATOM 0 HG3 MET A 71 22.358 4.903 2.073 1.00 0.00 H new ATOM 0 HE1 MET A 71 25.480 6.660 3.996 1.00 0.00 H new ATOM 0 HE2 MET A 71 25.593 5.112 3.125 1.00 0.00 H new ATOM 0 HE3 MET A 71 24.700 6.474 2.407 1.00 0.00 H new ATOM 1075 N GLY A 72 22.577 0.560 4.692 1.00 0.00 N ATOM 1076 CA GLY A 72 22.387 -0.416 5.740 1.00 0.00 C ATOM 1077 C GLY A 72 21.599 -1.619 5.263 1.00 0.00 C ATOM 1078 O GLY A 72 21.012 -2.345 6.064 1.00 0.00 O ATOM 0 H GLY A 72 23.522 0.936 4.623 1.00 0.00 H new ATOM 0 HA2 GLY A 72 23.359 -0.743 6.110 1.00 0.00 H new ATOM 0 HA3 GLY A 72 21.867 0.049 6.577 1.00 0.00 H new ATOM 1082 N GLY A 73 21.588 -1.826 3.949 1.00 0.00 N ATOM 1083 CA GLY A 73 20.864 -2.944 3.379 1.00 0.00 C ATOM 1084 C GLY A 73 19.363 -2.767 3.468 1.00 0.00 C ATOM 1085 O GLY A 73 18.635 -3.716 3.759 1.00 0.00 O ATOM 0 H GLY A 73 22.069 -1.237 3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 73 21.151 -3.065 2.334 1.00 0.00 H new ATOM 0 HA3 GLY A 73 21.150 -3.860 3.896 1.00 0.00 H new ATOM 1089 N PHE A 74 18.895 -1.548 3.216 1.00 0.00 N ATOM 1090 CA PHE A 74 17.468 -1.258 3.270 1.00 0.00 C ATOM 1091 C PHE A 74 16.760 -1.826 2.048 1.00 0.00 C ATOM 1092 O PHE A 74 17.079 -1.471 0.916 1.00 0.00 O ATOM 1093 CB PHE A 74 17.225 0.250 3.362 1.00 0.00 C ATOM 1094 CG PHE A 74 17.195 0.774 4.771 1.00 0.00 C ATOM 1095 CD1 PHE A 74 16.313 0.250 5.703 1.00 0.00 C ATOM 1096 CD2 PHE A 74 18.048 1.795 5.163 1.00 0.00 C ATOM 1097 CE1 PHE A 74 16.282 0.734 6.998 1.00 0.00 C ATOM 1098 CE2 PHE A 74 18.021 2.283 6.457 1.00 0.00 C ATOM 1099 CZ PHE A 74 17.137 1.751 7.375 1.00 0.00 C ATOM 0 H PHE A 74 19.481 -0.749 2.974 1.00 0.00 H new ATOM 0 HA PHE A 74 17.061 -1.732 4.163 1.00 0.00 H new ATOM 0 HB2 PHE A 74 18.007 0.769 2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 74 16.279 0.487 2.876 1.00 0.00 H new ATOM 0 HD1 PHE A 74 15.642 -0.546 5.414 1.00 0.00 H new ATOM 0 HD2 PHE A 74 18.742 2.214 4.449 1.00 0.00 H new ATOM 0 HE1 PHE A 74 15.590 0.317 7.714 1.00 0.00 H new ATOM 0 HE2 PHE A 74 18.690 3.079 6.749 1.00 0.00 H new ATOM 0 HZ PHE A 74 17.114 2.130 8.386 1.00 0.00 H new ATOM 1109 N LYS A 75 15.803 -2.716 2.286 1.00 0.00 N ATOM 1110 CA LYS A 75 15.061 -3.346 1.204 1.00 0.00 C ATOM 1111 C LYS A 75 13.695 -2.698 1.001 1.00 0.00 C ATOM 1112 O LYS A 75 12.823 -2.763 1.868 1.00 0.00 O ATOM 1113 CB LYS A 75 14.885 -4.841 1.477 1.00 0.00 C ATOM 1114 CG LYS A 75 16.007 -5.451 2.302 1.00 0.00 C ATOM 1115 CD LYS A 75 16.781 -6.491 1.509 1.00 0.00 C ATOM 1116 CE LYS A 75 15.849 -7.437 0.769 1.00 0.00 C ATOM 1117 NZ LYS A 75 16.056 -8.853 1.177 1.00 0.00 N ATOM 0 H LYS A 75 15.524 -3.017 3.220 1.00 0.00 H new ATOM 0 HA LYS A 75 15.640 -3.208 0.291 1.00 0.00 H new ATOM 0 HB2 LYS A 75 13.939 -4.997 1.996 1.00 0.00 H new ATOM 0 HB3 LYS A 75 14.818 -5.369 0.526 1.00 0.00 H new ATOM 0 HG2 LYS A 75 16.686 -4.665 2.632 1.00 0.00 H new ATOM 0 HG3 LYS A 75 15.592 -5.911 3.199 1.00 0.00 H new ATOM 0 HD2 LYS A 75 17.436 -5.992 0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 75 17.420 -7.062 2.183 1.00 0.00 H new ATOM 0 HE2 LYS A 75 14.815 -7.151 0.961 1.00 0.00 H new ATOM 0 HE3 LYS A 75 16.012 -7.341 -0.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 15.402 -9.465 0.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 17.036 -9.134 0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 15.876 -8.950 2.197 1.00 0.00 H new ATOM 1131 N VAL A 76 13.520 -2.093 -0.166 1.00 0.00 N ATOM 1132 CA VAL A 76 12.263 -1.444 -0.530 1.00 0.00 C ATOM 1133 C VAL A 76 11.528 -2.297 -1.506 1.00 0.00 C ATOM 1134 O VAL A 76 10.606 -1.845 -2.185 1.00 0.00 O ATOM 1135 CB VAL A 76 12.518 -0.094 -1.216 1.00 0.00 C ATOM 1136 CG1 VAL A 76 13.097 0.902 -0.226 1.00 0.00 C ATOM 1137 CG2 VAL A 76 13.480 -0.340 -2.364 1.00 0.00 C ATOM 0 H VAL A 76 14.241 -2.037 -0.886 1.00 0.00 H new ATOM 0 HA VAL A 76 11.690 -1.296 0.386 1.00 0.00 H new ATOM 0 HB VAL A 76 11.586 0.329 -1.592 1.00 0.00 H new ATOM 0 HG11 VAL A 76 13.272 1.854 -0.728 1.00 0.00 H new ATOM 0 HG12 VAL A 76 12.395 1.048 0.595 1.00 0.00 H new ATOM 0 HG13 VAL A 76 14.040 0.520 0.166 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.684 0.601 -2.876 1.00 0.00 H new ATOM 0 HG22 VAL A 76 14.412 -0.752 -1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 76 13.036 -1.046 -3.066 1.00 0.00 H new ATOM 1147 N GLU A 77 11.978 -3.522 -1.594 1.00 0.00 N ATOM 1148 CA GLU A 77 11.408 -4.463 -2.537 1.00 0.00 C ATOM 1149 C GLU A 77 10.908 -3.661 -3.715 1.00 0.00 C ATOM 1150 O GLU A 77 9.846 -3.929 -4.271 1.00 0.00 O ATOM 1151 CB GLU A 77 10.268 -5.243 -1.886 1.00 0.00 C ATOM 1152 CG GLU A 77 10.494 -6.740 -1.861 1.00 0.00 C ATOM 1153 CD GLU A 77 11.256 -7.193 -0.630 1.00 0.00 C ATOM 1154 OE1 GLU A 77 12.212 -6.493 -0.232 1.00 0.00 O ATOM 1155 OE2 GLU A 77 10.898 -8.247 -0.064 1.00 0.00 O ATOM 0 H GLU A 77 12.738 -3.896 -1.026 1.00 0.00 H new ATOM 0 HA GLU A 77 12.152 -5.191 -2.860 1.00 0.00 H new ATOM 0 HB2 GLU A 77 10.133 -4.887 -0.865 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.343 -5.033 -2.422 1.00 0.00 H new ATOM 0 HG2 GLU A 77 9.531 -7.250 -1.896 1.00 0.00 H new ATOM 0 HG3 GLU A 77 11.044 -7.036 -2.754 1.00 0.00 H new ATOM 1162 N ASN A 78 11.693 -2.631 -4.035 1.00 0.00 N ATOM 1163 CA ASN A 78 11.369 -1.685 -5.086 1.00 0.00 C ATOM 1164 C ASN A 78 9.992 -2.001 -5.604 1.00 0.00 C ATOM 1165 O ASN A 78 9.806 -2.409 -6.750 1.00 0.00 O ATOM 1166 CB ASN A 78 12.388 -1.723 -6.204 1.00 0.00 C ATOM 1167 CG ASN A 78 12.306 -0.496 -7.080 1.00 0.00 C ATOM 1168 OD1 ASN A 78 13.129 0.414 -6.993 1.00 0.00 O ATOM 1169 ND2 ASN A 78 11.299 -0.456 -7.928 1.00 0.00 N ATOM 0 H ASN A 78 12.576 -2.435 -3.564 1.00 0.00 H new ATOM 0 HA ASN A 78 11.390 -0.675 -4.678 1.00 0.00 H new ATOM 0 HB2 ASN A 78 13.389 -1.801 -5.780 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.228 -2.614 -6.811 1.00 0.00 H new ATOM 0 HD21 ASN A 78 11.181 0.350 -8.542 1.00 0.00 H new ATOM 0 HD22 ASN A 78 10.637 -1.231 -7.971 1.00 0.00 H new ATOM 1176 N HIS A 79 9.044 -1.868 -4.703 1.00 0.00 N ATOM 1177 CA HIS A 79 7.672 -2.193 -4.986 1.00 0.00 C ATOM 1178 C HIS A 79 7.244 -1.774 -6.370 1.00 0.00 C ATOM 1179 O HIS A 79 6.986 -0.607 -6.653 1.00 0.00 O ATOM 1180 CB HIS A 79 6.751 -1.620 -3.925 1.00 0.00 C ATOM 1181 CG HIS A 79 7.011 -2.249 -2.614 1.00 0.00 C ATOM 1182 ND1 HIS A 79 6.242 -2.081 -1.494 1.00 0.00 N ATOM 1183 CD2 HIS A 79 8.025 -3.058 -2.269 1.00 0.00 C ATOM 1184 CE1 HIS A 79 6.815 -2.778 -0.503 1.00 0.00 C ATOM 1185 NE2 HIS A 79 7.904 -3.397 -0.924 1.00 0.00 N ATOM 0 H HIS A 79 9.207 -1.531 -3.754 1.00 0.00 H new ATOM 0 HA HIS A 79 7.594 -3.280 -4.959 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.898 -0.542 -3.852 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.712 -1.782 -4.212 1.00 0.00 H new ATOM 0 HD2 HIS A 79 8.811 -3.393 -2.930 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.436 -2.827 0.507 1.00 0.00 H new ATOM 0 HE2 HIS A 79 8.524 -3.996 -0.379 1.00 0.00 H new ATOM 1193 N THR A 80 7.143 -2.769 -7.213 1.00 0.00 N ATOM 1194 CA THR A 80 6.703 -2.568 -8.583 1.00 0.00 C ATOM 1195 C THR A 80 5.184 -2.556 -8.604 1.00 0.00 C ATOM 1196 O THR A 80 4.558 -2.018 -9.518 1.00 0.00 O ATOM 1197 CB THR A 80 7.246 -3.669 -9.489 1.00 0.00 C ATOM 1198 OG1 THR A 80 6.298 -4.711 -9.638 1.00 0.00 O ATOM 1199 CG2 THR A 80 8.526 -4.278 -8.968 1.00 0.00 C ATOM 0 H THR A 80 7.360 -3.738 -6.978 1.00 0.00 H new ATOM 0 HA THR A 80 7.084 -1.618 -8.957 1.00 0.00 H new ATOM 0 HB THR A 80 7.450 -3.190 -10.447 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.418 -5.140 -10.511 1.00 0.00 H new ATOM 0 HG21 THR A 80 8.865 -5.055 -9.654 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.291 -3.505 -8.889 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.348 -4.714 -7.985 1.00 0.00 H new ATOM 1207 N ALA A 81 4.605 -3.147 -7.561 1.00 0.00 N ATOM 1208 CA ALA A 81 3.162 -3.212 -7.405 1.00 0.00 C ATOM 1209 C ALA A 81 2.817 -3.625 -5.980 1.00 0.00 C ATOM 1210 O ALA A 81 3.585 -4.338 -5.338 1.00 0.00 O ATOM 1211 CB ALA A 81 2.559 -4.187 -8.405 1.00 0.00 C ATOM 0 H ALA A 81 5.125 -3.592 -6.805 1.00 0.00 H new ATOM 0 HA ALA A 81 2.741 -2.226 -7.599 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.478 -4.222 -8.272 1.00 0.00 H new ATOM 0 HB2 ALA A 81 2.790 -3.858 -9.418 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.977 -5.180 -8.242 1.00 0.00 H new ATOM 1217 N CYS A 82 1.669 -3.177 -5.486 1.00 0.00 N ATOM 1218 CA CYS A 82 1.244 -3.512 -4.131 1.00 0.00 C ATOM 1219 C CYS A 82 -0.221 -3.928 -4.116 1.00 0.00 C ATOM 1220 O CYS A 82 -1.085 -3.207 -4.616 1.00 0.00 O ATOM 1221 CB CYS A 82 1.457 -2.326 -3.188 1.00 0.00 C ATOM 1222 SG CYS A 82 2.849 -2.531 -2.027 1.00 0.00 S ATOM 0 H CYS A 82 1.018 -2.584 -6.000 1.00 0.00 H new ATOM 0 HA CYS A 82 1.852 -4.348 -3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.625 -1.429 -3.784 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.543 -2.163 -2.616 1.00 0.00 H new ATOM 1227 N HIS A 83 -0.497 -5.092 -3.539 1.00 0.00 N ATOM 1228 CA HIS A 83 -1.862 -5.595 -3.461 1.00 0.00 C ATOM 1229 C HIS A 83 -2.263 -5.864 -2.013 1.00 0.00 C ATOM 1230 O HIS A 83 -1.771 -6.801 -1.384 1.00 0.00 O ATOM 1231 CB HIS A 83 -2.022 -6.864 -4.301 1.00 0.00 C ATOM 1232 CG HIS A 83 -1.127 -7.992 -3.891 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -1.574 -9.288 -3.751 1.00 0.00 N ATOM 1234 CD2 HIS A 83 0.198 -8.020 -3.603 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -0.566 -10.064 -3.395 1.00 0.00 C ATOM 1236 NE2 HIS A 83 0.520 -9.320 -3.299 1.00 0.00 N ATOM 0 H HIS A 83 0.204 -5.703 -3.120 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.524 -4.828 -3.863 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.058 -7.197 -4.240 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.826 -6.621 -5.345 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -2.534 -9.600 -3.899 1.00 0.00 H new ATOM 0 HD2 HIS A 83 0.874 -7.177 -3.611 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.621 -11.127 -3.213 1.00 0.00 H new ATOM 1245 N CYS A 84 -3.162 -5.033 -1.494 1.00 0.00 N ATOM 1246 CA CYS A 84 -3.639 -5.170 -0.120 1.00 0.00 C ATOM 1247 C CYS A 84 -4.766 -6.193 -0.042 1.00 0.00 C ATOM 1248 O CYS A 84 -5.907 -5.899 -0.397 1.00 0.00 O ATOM 1249 CB CYS A 84 -4.128 -3.819 0.409 1.00 0.00 C ATOM 1250 SG CYS A 84 -3.020 -2.423 0.026 1.00 0.00 S ATOM 0 H CYS A 84 -3.577 -4.254 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 84 -2.809 -5.516 0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -5.113 -3.612 -0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -4.249 -3.887 1.490 1.00 0.00 H new ATOM 0 HG CYS A 84 -2.291 -2.149 1.067 1.00 0.00 H new