USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 224 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 25 THR OG1 : rot -63:sc= 1.32 USER MOD Set 1.2: A 27 CYS SG : rot -73:sc= 0.138 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.695 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.666 K(o=0.029,f=0.61) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 86:sc= 1.23 USER MOD Single : A 23 SER OG : rot 59:sc= 1.25 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.55! K(o=-1.5!,f=0.24) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 162:sc= 1.21 (180deg=0.991) USER MOD Single : A 57 THR OG1 : rot -118:sc= 0.0304 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.740 -1.225 -1.495 1.00 0.00 N ATOM 110 CA SER A 12 16.649 -1.859 -0.188 1.00 0.00 C ATOM 111 C SER A 12 15.422 -2.775 -0.185 1.00 0.00 C ATOM 112 O SER A 12 14.657 -2.764 -1.149 1.00 0.00 O ATOM 113 CB SER A 12 16.557 -0.766 0.880 1.00 0.00 C ATOM 114 OG SER A 12 15.213 -0.463 1.189 1.00 0.00 O ATOM 0 HA SER A 12 17.528 -2.466 0.030 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.075 -1.091 1.782 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.063 0.133 0.528 1.00 0.00 H new ATOM 0 HG SER A 12 15.185 0.237 1.874 1.00 0.00 H new ATOM 120 N PRO A 13 15.200 -3.571 0.866 1.00 0.00 N ATOM 121 CA PRO A 13 14.086 -4.504 0.913 1.00 0.00 C ATOM 122 C PRO A 13 12.777 -3.744 1.035 1.00 0.00 C ATOM 123 O PRO A 13 11.738 -4.192 0.556 1.00 0.00 O ATOM 124 CB PRO A 13 14.310 -5.316 2.186 1.00 0.00 C ATOM 125 CG PRO A 13 15.019 -4.305 3.088 1.00 0.00 C ATOM 126 CD PRO A 13 15.961 -3.626 2.099 1.00 0.00 C ATOM 0 HA PRO A 13 14.034 -5.124 0.018 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.372 -5.662 2.620 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.922 -6.200 2.004 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.322 -3.600 3.541 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.558 -4.789 3.902 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.244 -2.629 2.438 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.883 -4.193 1.973 1.00 0.00 H new ATOM 134 N GLU A 14 12.844 -2.585 1.686 1.00 0.00 N ATOM 135 CA GLU A 14 11.697 -1.723 1.855 1.00 0.00 C ATOM 136 C GLU A 14 11.459 -0.958 0.560 1.00 0.00 C ATOM 137 O GLU A 14 10.320 -0.680 0.210 1.00 0.00 O ATOM 138 CB GLU A 14 11.965 -0.760 3.006 1.00 0.00 C ATOM 139 CG GLU A 14 11.996 -1.472 4.359 1.00 0.00 C ATOM 140 CD GLU A 14 12.240 -0.491 5.502 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.004 0.721 5.298 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.667 -0.960 6.581 1.00 0.00 O ATOM 0 H GLU A 14 13.700 -2.225 2.108 1.00 0.00 H new ATOM 0 HA GLU A 14 10.808 -2.310 2.087 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.917 -0.255 2.841 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.194 0.010 3.020 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.051 -1.992 4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.780 -2.230 4.355 1.00 0.00 H new ATOM 149 N GLN A 15 12.536 -0.617 -0.156 1.00 0.00 N ATOM 150 CA GLN A 15 12.433 0.132 -1.400 1.00 0.00 C ATOM 151 C GLN A 15 11.755 -0.697 -2.471 1.00 0.00 C ATOM 152 O GLN A 15 11.097 -0.158 -3.358 1.00 0.00 O ATOM 153 CB GLN A 15 13.842 0.520 -1.857 1.00 0.00 C ATOM 154 CG GLN A 15 13.929 2.034 -1.985 1.00 0.00 C ATOM 155 CD GLN A 15 13.469 2.675 -0.682 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.749 3.669 -0.679 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.892 2.097 0.439 1.00 0.00 N ATOM 0 H GLN A 15 13.492 -0.852 0.112 1.00 0.00 H new ATOM 0 HA GLN A 15 11.832 1.026 -1.233 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.581 0.161 -1.141 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.069 0.049 -2.813 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.953 2.334 -2.210 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.308 2.377 -2.812 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.490 1.272 0.393 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.619 2.479 1.344 1.00 0.00 H new ATOM 166 N GLU A 16 11.920 -2.011 -2.383 1.00 0.00 N ATOM 167 CA GLU A 16 11.343 -2.895 -3.379 1.00 0.00 C ATOM 168 C GLU A 16 9.829 -2.953 -3.236 1.00 0.00 C ATOM 169 O GLU A 16 9.125 -3.224 -4.209 1.00 0.00 O ATOM 170 CB GLU A 16 11.936 -4.295 -3.231 1.00 0.00 C ATOM 171 CG GLU A 16 13.382 -4.342 -3.727 1.00 0.00 C ATOM 172 CD GLU A 16 13.480 -4.386 -5.255 1.00 0.00 C ATOM 173 OE1 GLU A 16 12.463 -4.093 -5.923 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.585 -4.713 -5.746 1.00 0.00 O ATOM 0 H GLU A 16 12.441 -2.480 -1.642 1.00 0.00 H new ATOM 0 HA GLU A 16 11.579 -2.505 -4.369 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.898 -4.599 -2.185 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.333 -5.009 -3.793 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.917 -3.467 -3.357 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.877 -5.219 -3.310 1.00 0.00 H new ATOM 181 N ALA A 17 9.327 -2.695 -2.028 1.00 0.00 N ATOM 182 CA ALA A 17 7.894 -2.655 -1.775 1.00 0.00 C ATOM 183 C ALA A 17 7.357 -1.221 -1.780 1.00 0.00 C ATOM 184 O ALA A 17 6.179 -1.010 -2.066 1.00 0.00 O ATOM 185 CB ALA A 17 7.612 -3.344 -0.443 1.00 0.00 C ATOM 0 H ALA A 17 9.901 -2.510 -1.205 1.00 0.00 H new ATOM 0 HA ALA A 17 7.377 -3.182 -2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.541 -3.321 -0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.950 -4.379 -0.490 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.143 -2.825 0.355 1.00 0.00 H new ATOM 191 N ILE A 18 8.201 -0.233 -1.468 1.00 0.00 N ATOM 192 CA ILE A 18 7.788 1.162 -1.388 1.00 0.00 C ATOM 193 C ILE A 18 7.697 1.789 -2.775 1.00 0.00 C ATOM 194 O ILE A 18 6.834 2.633 -3.002 1.00 0.00 O ATOM 195 CB ILE A 18 8.770 1.918 -0.478 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.492 1.541 0.983 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.655 3.433 -0.665 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.612 2.006 1.915 1.00 0.00 C ATOM 0 H ILE A 18 9.189 -0.383 -1.265 1.00 0.00 H new ATOM 0 HA ILE A 18 6.789 1.225 -0.956 1.00 0.00 H new ATOM 0 HB ILE A 18 9.786 1.632 -0.749 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.548 1.986 1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.378 0.460 1.064 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.363 3.936 -0.006 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.877 3.690 -1.701 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.642 3.754 -0.421 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.375 1.719 2.940 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.551 1.541 1.616 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.709 3.090 1.855 1.00 0.00 H new ATOM 210 N GLU A 19 8.564 1.393 -3.715 1.00 0.00 N ATOM 211 CA GLU A 19 8.518 1.992 -5.041 1.00 0.00 C ATOM 212 C GLU A 19 7.228 1.598 -5.759 1.00 0.00 C ATOM 213 O GLU A 19 6.655 2.415 -6.475 1.00 0.00 O ATOM 214 CB GLU A 19 9.736 1.568 -5.860 1.00 0.00 C ATOM 215 CG GLU A 19 10.997 2.291 -5.381 1.00 0.00 C ATOM 216 CD GLU A 19 12.211 1.874 -6.206 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.462 0.652 -6.296 1.00 0.00 O ATOM 218 OE2 GLU A 19 12.884 2.782 -6.744 1.00 0.00 O ATOM 0 H GLU A 19 9.283 0.682 -3.583 1.00 0.00 H new ATOM 0 HA GLU A 19 8.536 3.076 -4.932 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.877 0.490 -5.778 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.565 1.788 -6.914 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.854 3.369 -5.457 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.173 2.066 -4.329 1.00 0.00 H new ATOM 225 N SER A 20 6.760 0.359 -5.577 1.00 0.00 N ATOM 226 CA SER A 20 5.558 -0.128 -6.227 1.00 0.00 C ATOM 227 C SER A 20 4.299 0.397 -5.539 1.00 0.00 C ATOM 228 O SER A 20 3.235 0.443 -6.151 1.00 0.00 O ATOM 229 CB SER A 20 5.582 -1.651 -6.165 1.00 0.00 C ATOM 230 OG SER A 20 6.707 -2.148 -6.861 1.00 0.00 O ATOM 0 H SER A 20 7.211 -0.328 -4.973 1.00 0.00 H new ATOM 0 HA SER A 20 5.536 0.223 -7.259 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.613 -1.980 -5.126 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.668 -2.055 -6.600 1.00 0.00 H new ATOM 0 HG SER A 20 6.715 -3.127 -6.814 1.00 0.00 H new ATOM 236 N PHE A 21 4.412 0.798 -4.268 1.00 0.00 N ATOM 237 CA PHE A 21 3.296 1.369 -3.534 1.00 0.00 C ATOM 238 C PHE A 21 3.049 2.792 -4.025 1.00 0.00 C ATOM 239 O PHE A 21 1.914 3.174 -4.306 1.00 0.00 O ATOM 240 CB PHE A 21 3.649 1.368 -2.047 1.00 0.00 C ATOM 241 CG PHE A 21 2.506 1.700 -1.108 1.00 0.00 C ATOM 242 CD1 PHE A 21 1.969 2.995 -1.080 1.00 0.00 C ATOM 243 CD2 PHE A 21 1.981 0.717 -0.253 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.894 3.298 -0.233 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.910 1.021 0.598 1.00 0.00 C ATOM 246 CZ PHE A 21 0.361 2.309 0.605 1.00 0.00 C ATOM 0 H PHE A 21 5.276 0.733 -3.730 1.00 0.00 H new ATOM 0 HA PHE A 21 2.389 0.785 -3.692 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.039 0.385 -1.784 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.453 2.085 -1.881 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.386 3.763 -1.714 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.404 -0.277 -0.251 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.476 4.294 -0.226 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.507 0.260 1.250 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.471 2.540 1.254 1.00 0.00 H new ATOM 256 N THR A 22 4.127 3.569 -4.130 1.00 0.00 N ATOM 257 CA THR A 22 4.090 4.953 -4.596 1.00 0.00 C ATOM 258 C THR A 22 3.877 5.014 -6.107 1.00 0.00 C ATOM 259 O THR A 22 3.709 6.094 -6.672 1.00 0.00 O ATOM 260 CB THR A 22 5.409 5.656 -4.265 1.00 0.00 C ATOM 261 OG1 THR A 22 5.958 5.168 -3.056 1.00 0.00 O ATOM 262 CG2 THR A 22 5.203 7.158 -4.085 1.00 0.00 C ATOM 0 H THR A 22 5.065 3.248 -3.890 1.00 0.00 H new ATOM 0 HA THR A 22 3.261 5.450 -4.092 1.00 0.00 H new ATOM 0 HB THR A 22 6.081 5.458 -5.100 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.499 4.372 -3.240 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.157 7.631 -3.851 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.804 7.583 -5.006 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.501 7.334 -3.270 1.00 0.00 H new ATOM 270 N SER A 23 3.883 3.858 -6.775 1.00 0.00 N ATOM 271 CA SER A 23 3.622 3.794 -8.207 1.00 0.00 C ATOM 272 C SER A 23 2.136 3.600 -8.481 1.00 0.00 C ATOM 273 O SER A 23 1.669 3.860 -9.588 1.00 0.00 O ATOM 274 CB SER A 23 4.384 2.632 -8.828 1.00 0.00 C ATOM 275 OG SER A 23 5.773 2.887 -8.839 1.00 0.00 O ATOM 0 H SER A 23 4.067 2.953 -6.342 1.00 0.00 H new ATOM 0 HA SER A 23 3.951 4.736 -8.646 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.182 1.719 -8.268 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.033 2.465 -9.846 1.00 0.00 H new ATOM 0 HG SER A 23 6.086 3.032 -7.922 1.00 0.00 H new ATOM 281 N LEU A 24 1.397 3.138 -7.468 1.00 0.00 N ATOM 282 CA LEU A 24 -0.022 2.843 -7.579 1.00 0.00 C ATOM 283 C LEU A 24 -0.844 3.777 -6.698 1.00 0.00 C ATOM 284 O LEU A 24 -2.063 3.854 -6.842 1.00 0.00 O ATOM 285 CB LEU A 24 -0.245 1.387 -7.179 1.00 0.00 C ATOM 286 CG LEU A 24 0.380 0.406 -8.180 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.208 -1.020 -7.664 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.284 0.508 -9.552 1.00 0.00 C ATOM 0 H LEU A 24 1.779 2.958 -6.539 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.348 2.998 -8.607 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.181 1.215 -6.191 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.315 1.193 -7.103 1.00 0.00 H new ATOM 0 HG LEU A 24 1.435 0.658 -8.282 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.651 -1.719 -8.373 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.703 -1.120 -6.698 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.853 -1.241 -7.552 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.183 -0.201 -10.236 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.345 0.278 -9.461 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.164 1.520 -9.940 1.00 0.00 H new ATOM 300 N THR A 25 -0.172 4.484 -5.788 1.00 0.00 N ATOM 301 CA THR A 25 -0.770 5.522 -4.972 1.00 0.00 C ATOM 302 C THR A 25 0.115 6.759 -5.080 1.00 0.00 C ATOM 303 O THR A 25 1.289 6.641 -5.422 1.00 0.00 O ATOM 304 CB THR A 25 -0.916 5.078 -3.514 1.00 0.00 C ATOM 305 OG1 THR A 25 0.359 4.911 -2.944 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.693 3.768 -3.396 1.00 0.00 C ATOM 0 H THR A 25 0.821 4.343 -5.600 1.00 0.00 H new ATOM 0 HA THR A 25 -1.776 5.740 -5.329 1.00 0.00 H new ATOM 0 HB THR A 25 -1.472 5.852 -2.984 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.834 4.192 -3.410 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.775 3.487 -2.346 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.691 3.898 -3.816 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.169 2.984 -3.942 1.00 0.00 H new ATOM 314 N LYS A 26 -0.430 7.943 -4.799 1.00 0.00 N ATOM 315 CA LYS A 26 0.291 9.195 -5.007 1.00 0.00 C ATOM 316 C LYS A 26 0.645 9.879 -3.690 1.00 0.00 C ATOM 317 O LYS A 26 0.798 11.101 -3.645 1.00 0.00 O ATOM 318 CB LYS A 26 -0.475 10.098 -5.978 1.00 0.00 C ATOM 319 CG LYS A 26 -0.698 9.412 -7.335 1.00 0.00 C ATOM 320 CD LYS A 26 0.601 8.945 -8.003 1.00 0.00 C ATOM 321 CE LYS A 26 1.553 10.121 -8.232 1.00 0.00 C ATOM 322 NZ LYS A 26 2.803 9.675 -8.879 1.00 0.00 N ATOM 0 H LYS A 26 -1.372 8.059 -4.425 1.00 0.00 H new ATOM 0 HA LYS A 26 1.249 8.968 -5.474 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.438 10.366 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.078 11.026 -6.126 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.355 8.554 -7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.213 10.103 -8.003 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.087 8.196 -7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.373 8.466 -8.955 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.066 10.872 -8.854 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.783 10.598 -7.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.430 10.492 -9.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.278 8.976 -8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.583 9.242 -9.799 1.00 0.00 H new ATOM 336 N CYS A 27 0.777 9.098 -2.616 1.00 0.00 N ATOM 337 CA CYS A 27 1.254 9.602 -1.338 1.00 0.00 C ATOM 338 C CYS A 27 2.781 9.664 -1.364 1.00 0.00 C ATOM 339 O CYS A 27 3.404 9.274 -2.349 1.00 0.00 O ATOM 340 CB CYS A 27 0.743 8.702 -0.210 1.00 0.00 C ATOM 341 SG CYS A 27 1.432 7.036 -0.394 1.00 0.00 S ATOM 0 H CYS A 27 0.556 8.102 -2.613 1.00 0.00 H new ATOM 0 HA CYS A 27 0.874 10.608 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.027 9.118 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.346 8.660 -0.231 1.00 0.00 H new ATOM 0 HG CYS A 27 0.859 6.437 -1.395 1.00 0.00 H new ATOM 347 N ASP A 28 3.397 10.153 -0.288 1.00 0.00 N ATOM 348 CA ASP A 28 4.843 10.194 -0.189 1.00 0.00 C ATOM 349 C ASP A 28 5.387 8.796 0.120 1.00 0.00 C ATOM 350 O ASP A 28 4.679 7.984 0.716 1.00 0.00 O ATOM 351 CB ASP A 28 5.220 11.172 0.919 1.00 0.00 C ATOM 352 CG ASP A 28 4.776 12.593 0.591 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.484 13.250 -0.205 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.733 13.015 1.137 1.00 0.00 O ATOM 0 H ASP A 28 2.909 10.526 0.526 1.00 0.00 H new ATOM 0 HA ASP A 28 5.277 10.523 -1.133 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.762 10.855 1.856 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.299 11.153 1.069 1.00 0.00 H new ATOM 672 N ALA A 46 -1.210 -4.305 1.538 1.00 0.00 N ATOM 673 CA ALA A 46 -0.910 -2.961 2.005 1.00 0.00 C ATOM 674 C ALA A 46 -1.655 -1.902 1.202 1.00 0.00 C ATOM 675 O ALA A 46 -1.969 -0.837 1.729 1.00 0.00 O ATOM 676 CB ALA A 46 0.591 -2.758 1.861 1.00 0.00 C ATOM 0 HA ALA A 46 -1.230 -2.856 3.042 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.857 -1.758 2.202 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.118 -3.499 2.463 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.875 -2.872 0.815 1.00 0.00 H new ATOM 682 N LEU A 47 -1.943 -2.185 -0.070 1.00 0.00 N ATOM 683 CA LEU A 47 -2.664 -1.244 -0.908 1.00 0.00 C ATOM 684 C LEU A 47 -4.129 -1.194 -0.490 1.00 0.00 C ATOM 685 O LEU A 47 -4.750 -0.137 -0.549 1.00 0.00 O ATOM 686 CB LEU A 47 -2.519 -1.665 -2.371 1.00 0.00 C ATOM 687 CG LEU A 47 -1.111 -1.419 -2.912 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.042 -1.945 -4.344 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.765 0.072 -2.928 1.00 0.00 C ATOM 0 H LEU A 47 -1.686 -3.056 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.249 -0.243 -0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.762 -2.723 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.239 -1.116 -2.977 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.401 -1.931 -2.263 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.043 -1.777 -4.746 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.261 -3.013 -4.350 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.773 -1.421 -4.960 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.243 0.207 -3.319 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.474 0.603 -3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.817 0.469 -1.914 1.00 0.00 H new ATOM 701 N ASN A 48 -4.691 -2.327 -0.064 1.00 0.00 N ATOM 702 CA ASN A 48 -6.082 -2.391 0.359 1.00 0.00 C ATOM 703 C ASN A 48 -6.269 -1.588 1.638 1.00 0.00 C ATOM 704 O ASN A 48 -7.306 -0.960 1.838 1.00 0.00 O ATOM 705 CB ASN A 48 -6.476 -3.847 0.602 1.00 0.00 C ATOM 706 CG ASN A 48 -5.928 -4.740 -0.490 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.584 -5.010 -1.491 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.699 -5.196 -0.283 1.00 0.00 N ATOM 0 H ASN A 48 -4.195 -3.217 -0.005 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.716 -1.971 -0.422 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.097 -4.174 1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.562 -3.934 0.638 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.257 -5.802 -0.974 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.197 -4.941 0.567 1.00 0.00 H new ATOM 715 N ASP A 49 -5.250 -1.611 2.501 1.00 0.00 N ATOM 716 CA ASP A 49 -5.268 -0.867 3.754 1.00 0.00 C ATOM 717 C ASP A 49 -5.287 0.634 3.478 1.00 0.00 C ATOM 718 O ASP A 49 -5.851 1.410 4.246 1.00 0.00 O ATOM 719 CB ASP A 49 -4.018 -1.254 4.547 1.00 0.00 C ATOM 720 CG ASP A 49 -4.072 -0.826 6.012 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.194 -0.661 6.540 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.976 -0.668 6.593 1.00 0.00 O ATOM 0 H ASP A 49 -4.394 -2.145 2.348 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.164 -1.108 4.327 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.885 -2.335 4.497 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.144 -0.803 4.076 1.00 0.00 H new ATOM 727 N TYR A 50 -4.666 1.042 2.368 1.00 0.00 N ATOM 728 CA TYR A 50 -4.663 2.426 1.927 1.00 0.00 C ATOM 729 C TYR A 50 -5.965 2.753 1.201 1.00 0.00 C ATOM 730 O TYR A 50 -6.446 3.884 1.247 1.00 0.00 O ATOM 731 CB TYR A 50 -3.452 2.625 1.018 1.00 0.00 C ATOM 732 CG TYR A 50 -3.263 4.042 0.528 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.501 4.953 1.273 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.857 4.442 -0.680 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.323 6.267 0.806 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.688 5.753 -1.148 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.919 6.669 -0.406 1.00 0.00 C ATOM 738 OH TYR A 50 -2.752 7.943 -0.859 1.00 0.00 O ATOM 0 H TYR A 50 -4.151 0.413 1.752 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.594 3.102 2.779 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.555 2.317 1.556 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.549 1.965 0.156 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.051 4.645 2.205 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.445 3.738 -1.250 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.730 6.968 1.375 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.147 6.059 -2.076 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.228 8.053 -1.709 1.00 0.00 H new ATOM 748 N TYR A 51 -6.546 1.755 0.531 1.00 0.00 N ATOM 749 CA TYR A 51 -7.828 1.893 -0.145 1.00 0.00 C ATOM 750 C TYR A 51 -8.991 1.812 0.843 1.00 0.00 C ATOM 751 O TYR A 51 -10.149 1.943 0.451 1.00 0.00 O ATOM 752 CB TYR A 51 -7.955 0.834 -1.246 1.00 0.00 C ATOM 753 CG TYR A 51 -6.874 0.921 -2.303 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.389 2.175 -2.701 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.350 -0.249 -2.880 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.385 2.271 -3.672 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.344 -0.161 -3.854 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.858 1.101 -4.255 1.00 0.00 C ATOM 759 OH TYR A 51 -3.881 1.192 -5.201 1.00 0.00 O ATOM 0 H TYR A 51 -6.134 0.826 0.445 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.871 2.879 -0.607 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.926 -0.156 -0.791 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.929 0.936 -1.725 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.792 3.072 -2.256 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.722 -1.216 -2.574 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.015 3.240 -3.974 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.942 -1.060 -4.297 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.629 0.293 -5.498 1.00 0.00 H new ATOM 769 N ASP A 52 -8.687 1.594 2.125 1.00 0.00 N ATOM 770 CA ASP A 52 -9.674 1.572 3.186 1.00 0.00 C ATOM 771 C ASP A 52 -9.631 2.856 4.006 1.00 0.00 C ATOM 772 O ASP A 52 -10.653 3.279 4.542 1.00 0.00 O ATOM 773 CB ASP A 52 -9.350 0.408 4.119 1.00 0.00 C ATOM 774 CG ASP A 52 -9.699 -0.960 3.531 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.531 -1.004 2.596 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.124 -1.955 4.027 1.00 0.00 O ATOM 0 H ASP A 52 -7.735 1.427 2.450 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.663 1.470 2.738 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.287 0.431 4.360 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.892 0.541 5.055 1.00 0.00 H new ATOM 781 N LYS A 53 -8.449 3.473 4.104 1.00 0.00 N ATOM 782 CA LYS A 53 -8.227 4.587 5.016 1.00 0.00 C ATOM 783 C LYS A 53 -7.765 5.873 4.332 1.00 0.00 C ATOM 784 O LYS A 53 -7.714 6.917 4.980 1.00 0.00 O ATOM 785 CB LYS A 53 -7.203 4.124 6.047 1.00 0.00 C ATOM 786 CG LYS A 53 -7.748 2.927 6.823 1.00 0.00 C ATOM 787 CD LYS A 53 -6.691 2.489 7.827 1.00 0.00 C ATOM 788 CE LYS A 53 -7.201 1.324 8.674 1.00 0.00 C ATOM 789 NZ LYS A 53 -7.475 0.132 7.846 1.00 0.00 N ATOM 0 H LYS A 53 -7.629 3.213 3.556 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.179 4.850 5.477 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.272 3.852 5.550 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.972 4.938 6.734 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.671 3.195 7.336 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -7.987 2.110 6.142 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.783 2.193 7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.426 3.326 8.473 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.463 1.077 9.437 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -8.110 1.623 9.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.521 -0.710 8.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.383 0.253 7.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -6.715 0.013 7.147 1.00 0.00 H new ATOM 803 N GLU A 54 -7.431 5.823 3.039 1.00 0.00 N ATOM 804 CA GLU A 54 -6.935 6.987 2.308 1.00 0.00 C ATOM 805 C GLU A 54 -7.553 7.084 0.914 1.00 0.00 C ATOM 806 O GLU A 54 -7.097 7.876 0.089 1.00 0.00 O ATOM 807 CB GLU A 54 -5.411 6.923 2.185 1.00 0.00 C ATOM 808 CG GLU A 54 -4.696 6.907 3.541 1.00 0.00 C ATOM 809 CD GLU A 54 -4.898 8.201 4.330 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.211 9.236 3.697 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.732 8.152 5.568 1.00 0.00 O ATOM 0 H GLU A 54 -7.497 4.977 2.474 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.223 7.874 2.872 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.135 6.029 1.626 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.063 7.780 1.608 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.062 6.066 4.130 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.630 6.745 3.383 1.00 0.00 H new ATOM 818 N ILE A 55 -8.586 6.284 0.634 1.00 0.00 N ATOM 819 CA ILE A 55 -9.198 6.254 -0.682 1.00 0.00 C ATOM 820 C ILE A 55 -9.866 7.595 -1.004 1.00 0.00 C ATOM 821 O ILE A 55 -10.349 8.287 -0.105 1.00 0.00 O ATOM 822 CB ILE A 55 -10.168 5.065 -0.763 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.701 4.918 -2.189 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.303 5.214 0.255 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.506 3.630 -2.368 1.00 0.00 C ATOM 0 H ILE A 55 -9.012 5.649 1.309 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.433 6.109 -1.445 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.628 4.152 -0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.329 5.775 -2.432 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.867 4.925 -2.891 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.976 4.360 0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.886 5.257 1.261 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.856 6.131 0.052 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.866 3.566 -3.395 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.871 2.771 -2.151 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.356 3.634 -1.685 1.00 0.00 H new ATOM 837 N GLY A 56 -9.892 7.960 -2.289 1.00 0.00 N ATOM 838 CA GLY A 56 -10.411 9.248 -2.732 1.00 0.00 C ATOM 839 C GLY A 56 -11.936 9.310 -2.785 1.00 0.00 C ATOM 840 O GLY A 56 -12.490 10.391 -2.979 1.00 0.00 O ATOM 0 H GLY A 56 -9.553 7.368 -3.048 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.048 10.026 -2.061 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.013 9.469 -3.722 1.00 0.00 H new ATOM 844 N THR A 57 -12.622 8.175 -2.616 1.00 0.00 N ATOM 845 CA THR A 57 -14.079 8.130 -2.665 1.00 0.00 C ATOM 846 C THR A 57 -14.619 6.973 -1.831 1.00 0.00 C ATOM 847 O THR A 57 -13.898 6.020 -1.535 1.00 0.00 O ATOM 848 CB THR A 57 -14.553 8.015 -4.118 1.00 0.00 C ATOM 849 OG1 THR A 57 -15.961 8.096 -4.156 1.00 0.00 O ATOM 850 CG2 THR A 57 -14.117 6.699 -4.757 1.00 0.00 C ATOM 0 H THR A 57 -12.183 7.271 -2.443 1.00 0.00 H new ATOM 0 HA THR A 57 -14.466 9.056 -2.241 1.00 0.00 H new ATOM 0 HB THR A 57 -14.102 8.832 -4.681 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.327 7.265 -4.524 1.00 0.00 H new ATOM 0 HG21 THR A 57 -14.474 6.659 -5.786 1.00 0.00 H new ATOM 0 HG22 THR A 57 -13.029 6.633 -4.747 1.00 0.00 H new ATOM 0 HG23 THR A 57 -14.537 5.865 -4.195 1.00 0.00 H new ATOM 858 N PHE A 58 -15.898 7.063 -1.459 1.00 0.00 N ATOM 859 CA PHE A 58 -16.573 6.080 -0.629 1.00 0.00 C ATOM 860 C PHE A 58 -17.889 5.633 -1.264 1.00 0.00 C ATOM 861 O PHE A 58 -18.657 4.894 -0.651 1.00 0.00 O ATOM 862 CB PHE A 58 -16.789 6.689 0.747 1.00 0.00 C ATOM 863 CG PHE A 58 -15.477 7.016 1.410 1.00 0.00 C ATOM 864 CD1 PHE A 58 -14.811 6.032 2.145 1.00 0.00 C ATOM 865 CD2 PHE A 58 -14.923 8.294 1.270 1.00 0.00 C ATOM 866 CE1 PHE A 58 -13.574 6.324 2.736 1.00 0.00 C ATOM 867 CE2 PHE A 58 -13.690 8.587 1.866 1.00 0.00 C ATOM 868 CZ PHE A 58 -13.013 7.602 2.599 1.00 0.00 C ATOM 0 H PHE A 58 -16.500 7.839 -1.735 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.958 5.185 -0.536 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.389 7.594 0.657 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.352 5.994 1.371 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.247 5.051 2.257 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -15.445 9.052 0.704 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -13.052 5.564 3.298 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -13.260 9.572 1.761 1.00 0.00 H new ATOM 0 HZ PHE A 58 -12.061 7.827 3.057 1.00 0.00 H new ATOM 878 N THR A 59 -18.148 6.089 -2.491 1.00 0.00 N ATOM 879 CA THR A 59 -19.366 5.771 -3.224 1.00 0.00 C ATOM 880 C THR A 59 -19.071 5.536 -4.702 1.00 0.00 C ATOM 881 O THR A 59 -17.991 5.873 -5.190 1.00 0.00 O ATOM 882 CB THR A 59 -20.396 6.887 -3.025 1.00 0.00 C ATOM 883 OG1 THR A 59 -21.629 6.513 -3.598 1.00 0.00 O ATOM 884 CG2 THR A 59 -19.930 8.200 -3.657 1.00 0.00 C ATOM 0 H THR A 59 -17.509 6.695 -3.005 1.00 0.00 H new ATOM 0 HA THR A 59 -19.784 4.844 -2.831 1.00 0.00 H new ATOM 0 HB THR A 59 -20.512 7.040 -1.952 1.00 0.00 H new ATOM 0 HG1 THR A 59 -22.283 7.231 -3.465 1.00 0.00 H new ATOM 0 HG21 THR A 59 -20.685 8.969 -3.496 1.00 0.00 H new ATOM 0 HG22 THR A 59 -18.992 8.512 -3.198 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.781 8.056 -4.727 1.00 0.00 H new