USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 375 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 53 LYS NZ :NH3+ 176:sc= 0.671 (180deg=0) USER MOD Set 1.2: A 57 THR OG1 : rot 71:sc= 1.51 USER MOD Set 2.1: A 26 ASN : amide:sc= 0.852 K(o=2,f=-5.1!) USER MOD Set 2.2: A 60 LYS NZ :NH3+ 179:sc= 1.14 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 21 SER OG : rot 180:sc= 1.01 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.192 K(o=0.19,f=-2.4) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.561 -10.034 -7.759 1.00 0.00 N ATOM 142 CA GLN A 13 5.300 -10.427 -7.111 1.00 0.00 C ATOM 143 C GLN A 13 5.533 -11.291 -5.865 1.00 0.00 C ATOM 144 O GLN A 13 4.718 -11.269 -4.944 1.00 0.00 O ATOM 145 CB GLN A 13 4.371 -11.115 -8.124 1.00 0.00 C ATOM 146 CG GLN A 13 4.900 -12.454 -8.675 1.00 0.00 C ATOM 147 CD GLN A 13 3.972 -13.112 -9.702 1.00 0.00 C ATOM 148 OE1 GLN A 13 2.886 -12.642 -10.024 1.00 0.00 O ATOM 149 NE2 GLN A 13 4.356 -14.249 -10.245 1.00 0.00 N ATOM 0 HA GLN A 13 4.807 -9.520 -6.761 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.404 -11.289 -7.651 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.200 -10.436 -8.959 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.874 -12.287 -9.134 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.053 -13.143 -7.844 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.256 -14.657 -9.991 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.754 -14.721 -10.919 1.00 0.00 H new ATOM 158 N ALA A 14 6.662 -12.007 -5.797 1.00 0.00 N ATOM 159 CA ALA A 14 7.033 -12.837 -4.648 1.00 0.00 C ATOM 160 C ALA A 14 7.471 -12.003 -3.431 1.00 0.00 C ATOM 161 O ALA A 14 7.066 -12.281 -2.302 1.00 0.00 O ATOM 162 CB ALA A 14 8.114 -13.828 -5.103 1.00 0.00 C ATOM 0 H ALA A 14 7.351 -12.025 -6.549 1.00 0.00 H new ATOM 0 HA ALA A 14 6.158 -13.388 -4.303 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.407 -14.458 -4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.721 -14.452 -5.905 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.983 -13.278 -5.464 1.00 0.00 H new ATOM 168 N ASP A 15 8.252 -10.948 -3.657 1.00 0.00 N ATOM 169 CA ASP A 15 8.687 -10.009 -2.618 1.00 0.00 C ATOM 170 C ASP A 15 7.555 -9.085 -2.152 1.00 0.00 C ATOM 171 O ASP A 15 7.394 -8.835 -0.953 1.00 0.00 O ATOM 172 CB ASP A 15 9.892 -9.210 -3.136 1.00 0.00 C ATOM 173 CG ASP A 15 10.454 -8.264 -2.063 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.133 -8.747 -1.122 1.00 0.00 O ATOM 175 OD2 ASP A 15 10.247 -7.030 -2.167 1.00 0.00 O ATOM 0 H ASP A 15 8.608 -10.715 -4.584 1.00 0.00 H new ATOM 0 HA ASP A 15 8.983 -10.581 -1.739 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.673 -9.899 -3.459 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.596 -8.632 -4.011 1.00 0.00 H new ATOM 180 N LEU A 16 6.728 -8.639 -3.097 1.00 0.00 N ATOM 181 CA LEU A 16 5.572 -7.778 -2.846 1.00 0.00 C ATOM 182 C LEU A 16 4.496 -8.503 -2.032 1.00 0.00 C ATOM 183 O LEU A 16 4.045 -7.976 -1.020 1.00 0.00 O ATOM 184 CB LEU A 16 5.002 -7.245 -4.173 1.00 0.00 C ATOM 185 CG LEU A 16 5.889 -6.202 -4.878 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.448 -6.013 -6.325 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.809 -4.838 -4.194 1.00 0.00 C ATOM 0 H LEU A 16 6.846 -8.872 -4.083 1.00 0.00 H new ATOM 0 HA LEU A 16 5.907 -6.929 -2.250 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.844 -8.085 -4.849 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.025 -6.802 -3.982 1.00 0.00 H new ATOM 0 HG LEU A 16 6.910 -6.580 -4.829 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.087 -5.272 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.528 -6.961 -6.857 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.414 -5.670 -6.348 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.448 -4.129 -4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.779 -4.481 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.142 -4.929 -3.160 1.00 0.00 H new ATOM 199 N ASP A 17 4.103 -9.721 -2.411 1.00 0.00 N ATOM 200 CA ASP A 17 3.061 -10.479 -1.706 1.00 0.00 C ATOM 201 C ASP A 17 3.423 -10.765 -0.238 1.00 0.00 C ATOM 202 O ASP A 17 2.572 -10.659 0.649 1.00 0.00 O ATOM 203 CB ASP A 17 2.825 -11.794 -2.462 1.00 0.00 C ATOM 204 CG ASP A 17 1.649 -12.592 -1.894 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.494 -12.203 -2.183 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.875 -13.597 -1.177 1.00 0.00 O ATOM 0 H ASP A 17 4.496 -10.211 -3.214 1.00 0.00 H new ATOM 0 HA ASP A 17 2.154 -9.875 -1.685 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.639 -11.577 -3.514 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.728 -12.402 -2.418 1.00 0.00 H new ATOM 211 N ALA A 18 4.702 -11.046 0.036 1.00 0.00 N ATOM 212 CA ALA A 18 5.219 -11.263 1.390 1.00 0.00 C ATOM 213 C ALA A 18 5.173 -9.985 2.247 1.00 0.00 C ATOM 214 O ALA A 18 4.767 -10.028 3.413 1.00 0.00 O ATOM 215 CB ALA A 18 6.647 -11.810 1.279 1.00 0.00 C ATOM 0 H ALA A 18 5.416 -11.130 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 18 4.582 -11.985 1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.051 -11.979 2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.634 -12.751 0.729 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.273 -11.090 0.752 1.00 0.00 H new ATOM 221 N LEU A 19 5.547 -8.844 1.661 1.00 0.00 N ATOM 222 CA LEU A 19 5.507 -7.533 2.307 1.00 0.00 C ATOM 223 C LEU A 19 4.063 -7.100 2.605 1.00 0.00 C ATOM 224 O LEU A 19 3.740 -6.693 3.722 1.00 0.00 O ATOM 225 CB LEU A 19 6.196 -6.517 1.379 1.00 0.00 C ATOM 226 CG LEU A 19 6.331 -5.102 1.984 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.584 -4.997 2.853 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.381 -4.071 0.853 1.00 0.00 C ATOM 0 H LEU A 19 5.894 -8.808 0.702 1.00 0.00 H new ATOM 0 HA LEU A 19 6.029 -7.584 3.263 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.189 -6.888 1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.633 -6.451 0.448 1.00 0.00 H new ATOM 0 HG LEU A 19 5.467 -4.906 2.619 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.656 -3.991 3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.525 -5.721 3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.466 -5.204 2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.476 -3.071 1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.238 -4.276 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.465 -4.131 0.266 1.00 0.00 H new ATOM 240 N LEU A 20 3.186 -7.206 1.603 1.00 0.00 N ATOM 241 CA LEU A 20 1.796 -6.757 1.645 1.00 0.00 C ATOM 242 C LEU A 20 0.977 -7.536 2.684 1.00 0.00 C ATOM 243 O LEU A 20 0.245 -6.928 3.466 1.00 0.00 O ATOM 244 CB LEU A 20 1.184 -6.903 0.242 1.00 0.00 C ATOM 245 CG LEU A 20 1.720 -5.899 -0.806 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.381 -6.355 -2.227 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.120 -4.508 -0.623 1.00 0.00 C ATOM 0 H LEU A 20 3.437 -7.623 0.707 1.00 0.00 H new ATOM 0 HA LEU A 20 1.773 -5.711 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.370 -7.915 -0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.103 -6.785 0.318 1.00 0.00 H new ATOM 0 HG LEU A 20 2.799 -5.859 -0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.769 -5.631 -2.944 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.833 -7.329 -2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.299 -6.430 -2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.524 -3.835 -1.380 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.036 -4.563 -0.727 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.371 -4.131 0.369 1.00 0.00 H new ATOM 259 N SER A 21 1.158 -8.856 2.787 1.00 0.00 N ATOM 260 CA SER A 21 0.514 -9.661 3.839 1.00 0.00 C ATOM 261 C SER A 21 0.914 -9.227 5.251 1.00 0.00 C ATOM 262 O SER A 21 0.076 -9.251 6.150 1.00 0.00 O ATOM 263 CB SER A 21 0.844 -11.147 3.679 1.00 0.00 C ATOM 264 OG SER A 21 0.160 -11.670 2.558 1.00 0.00 O ATOM 0 H SER A 21 1.748 -9.395 2.153 1.00 0.00 H new ATOM 0 HA SER A 21 -0.557 -9.496 3.717 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.919 -11.279 3.555 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.557 -11.692 4.579 1.00 0.00 H new ATOM 0 HG SER A 21 0.375 -12.621 2.458 1.00 0.00 H new ATOM 270 N ALA A 22 2.153 -8.767 5.454 1.00 0.00 N ATOM 271 CA ALA A 22 2.615 -8.315 6.762 1.00 0.00 C ATOM 272 C ALA A 22 2.010 -6.951 7.157 1.00 0.00 C ATOM 273 O ALA A 22 1.742 -6.733 8.338 1.00 0.00 O ATOM 274 CB ALA A 22 4.147 -8.322 6.768 1.00 0.00 C ATOM 0 H ALA A 22 2.857 -8.699 4.719 1.00 0.00 H new ATOM 0 HA ALA A 22 2.263 -9.003 7.531 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.509 -7.986 7.740 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.507 -9.333 6.576 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.517 -7.652 5.992 1.00 0.00 H new ATOM 280 N VAL A 23 1.720 -6.052 6.203 1.00 0.00 N ATOM 281 CA VAL A 23 1.070 -4.753 6.503 1.00 0.00 C ATOM 282 C VAL A 23 -0.455 -4.858 6.583 1.00 0.00 C ATOM 283 O VAL A 23 -1.068 -4.219 7.441 1.00 0.00 O ATOM 284 CB VAL A 23 1.567 -3.643 5.560 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.381 -3.994 4.094 1.00 0.00 C ATOM 286 CG2 VAL A 23 0.907 -2.288 5.819 1.00 0.00 C ATOM 0 H VAL A 23 1.923 -6.195 5.214 1.00 0.00 H new ATOM 0 HA VAL A 23 1.379 -4.460 7.506 1.00 0.00 H new ATOM 0 HB VAL A 23 2.631 -3.563 5.782 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.749 -3.176 3.475 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.938 -4.902 3.864 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.323 -4.156 3.890 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.303 -1.551 5.120 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.171 -2.376 5.682 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.118 -1.970 6.840 1.00 0.00 H new ATOM 296 N ARG A 24 -1.074 -5.742 5.789 1.00 0.00 N ATOM 297 CA ARG A 24 -2.513 -6.067 5.873 1.00 0.00 C ATOM 298 C ARG A 24 -2.882 -6.752 7.198 1.00 0.00 C ATOM 299 O ARG A 24 -3.985 -6.556 7.710 1.00 0.00 O ATOM 300 CB ARG A 24 -2.874 -6.950 4.659 1.00 0.00 C ATOM 301 CG ARG A 24 -4.374 -7.069 4.352 1.00 0.00 C ATOM 302 CD ARG A 24 -4.995 -5.790 3.772 1.00 0.00 C ATOM 303 NE ARG A 24 -6.374 -6.054 3.309 1.00 0.00 N ATOM 304 CZ ARG A 24 -6.949 -5.664 2.182 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.412 -4.797 1.376 1.00 0.00 N ATOM 306 NH2 ARG A 24 -8.110 -6.149 1.846 1.00 0.00 N ATOM 0 H ARG A 24 -0.587 -6.261 5.059 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.092 -5.144 5.851 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.371 -6.550 3.778 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.475 -7.950 4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.527 -7.887 3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.902 -7.334 5.268 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.002 -5.005 4.529 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.389 -5.427 2.942 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.956 -6.607 3.938 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.507 -4.384 1.601 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.896 -4.529 0.519 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.574 -6.827 2.450 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.556 -5.851 0.978 1.00 0.00 H new ATOM 320 N ASP A 25 -1.936 -7.491 7.784 1.00 0.00 N ATOM 321 CA ASP A 25 -2.010 -8.120 9.117 1.00 0.00 C ATOM 322 C ASP A 25 -1.475 -7.209 10.251 1.00 0.00 C ATOM 323 O ASP A 25 -1.323 -7.634 11.396 1.00 0.00 O ATOM 324 CB ASP A 25 -1.278 -9.472 9.036 1.00 0.00 C ATOM 325 CG ASP A 25 -1.517 -10.443 10.209 1.00 0.00 C ATOM 326 OD1 ASP A 25 -2.469 -10.271 11.006 1.00 0.00 O ATOM 327 OD2 ASP A 25 -0.736 -11.416 10.335 1.00 0.00 O ATOM 0 H ASP A 25 -1.047 -7.680 7.321 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.054 -8.283 9.386 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.576 -9.969 8.113 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.208 -9.279 8.963 1.00 0.00 H new ATOM 332 N ASN A 26 -1.175 -5.933 9.957 1.00 0.00 N ATOM 333 CA ASN A 26 -0.709 -4.901 10.901 1.00 0.00 C ATOM 334 C ASN A 26 0.605 -5.240 11.653 1.00 0.00 C ATOM 335 O ASN A 26 0.858 -4.728 12.748 1.00 0.00 O ATOM 336 CB ASN A 26 -1.891 -4.477 11.802 1.00 0.00 C ATOM 337 CG ASN A 26 -1.645 -3.181 12.554 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.220 -2.180 11.987 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.909 -3.138 13.842 1.00 0.00 N ATOM 0 H ASN A 26 -1.255 -5.574 9.006 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.393 -4.032 10.324 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.785 -4.367 11.188 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.093 -5.272 12.520 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.760 -2.275 14.365 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.263 -3.968 14.318 1.00 0.00 H new ATOM 346 N ARG A 27 1.469 -6.074 11.051 1.00 0.00 N ATOM 347 CA ARG A 27 2.815 -6.424 11.547 1.00 0.00 C ATOM 348 C ARG A 27 3.920 -5.534 10.965 1.00 0.00 C ATOM 349 O ARG A 27 4.993 -5.429 11.560 1.00 0.00 O ATOM 350 CB ARG A 27 3.126 -7.911 11.278 1.00 0.00 C ATOM 351 CG ARG A 27 1.976 -8.894 11.567 1.00 0.00 C ATOM 352 CD ARG A 27 1.437 -8.835 13.005 1.00 0.00 C ATOM 353 NE ARG A 27 0.109 -9.466 13.061 1.00 0.00 N ATOM 354 CZ ARG A 27 -0.320 -10.461 13.809 1.00 0.00 C ATOM 355 NH1 ARG A 27 0.393 -10.981 14.771 1.00 0.00 N ATOM 356 NH2 ARG A 27 -1.501 -10.956 13.590 1.00 0.00 N ATOM 0 H ARG A 27 1.243 -6.541 10.173 1.00 0.00 H new ATOM 0 HA ARG A 27 2.802 -6.247 12.622 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.419 -8.019 10.234 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.987 -8.199 11.882 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.158 -8.690 10.877 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.321 -9.908 11.362 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.122 -9.345 13.682 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.373 -7.799 13.338 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.584 -9.073 12.424 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.325 -10.617 14.969 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.018 -11.752 15.324 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.084 -10.574 12.846 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.845 -11.727 14.162 1.00 0.00 H new ATOM 370 N LEU A 28 3.653 -4.905 9.817 1.00 0.00 N ATOM 371 CA LEU A 28 4.565 -4.038 9.070 1.00 0.00 C ATOM 372 C LEU A 28 3.906 -2.651 8.886 1.00 0.00 C ATOM 373 O LEU A 28 2.706 -2.572 8.611 1.00 0.00 O ATOM 374 CB LEU A 28 4.870 -4.780 7.748 1.00 0.00 C ATOM 375 CG LEU A 28 6.169 -4.454 6.998 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.313 -2.990 6.646 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.417 -4.861 7.779 1.00 0.00 C ATOM 0 H LEU A 28 2.745 -4.993 9.360 1.00 0.00 H new ATOM 0 HA LEU A 28 5.507 -3.844 9.582 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.873 -5.849 7.963 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.040 -4.594 7.066 1.00 0.00 H new ATOM 0 HG LEU A 28 6.090 -5.038 6.081 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.254 -2.834 6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.484 -2.686 6.008 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.306 -2.394 7.559 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.306 -4.607 7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.439 -4.331 8.731 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.397 -5.935 7.962 1.00 0.00 H new ATOM 389 N SER A 29 4.655 -1.562 9.051 1.00 0.00 N ATOM 390 CA SER A 29 4.133 -0.179 8.945 1.00 0.00 C ATOM 391 C SER A 29 4.126 0.348 7.500 1.00 0.00 C ATOM 392 O SER A 29 4.908 -0.094 6.661 1.00 0.00 O ATOM 393 CB SER A 29 4.919 0.778 9.855 1.00 0.00 C ATOM 394 OG SER A 29 4.980 0.299 11.191 1.00 0.00 O ATOM 0 H SER A 29 5.652 -1.603 9.264 1.00 0.00 H new ATOM 0 HA SER A 29 3.096 -0.218 9.278 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.930 0.902 9.466 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.449 1.761 9.842 1.00 0.00 H new ATOM 0 HG SER A 29 5.488 0.930 11.742 1.00 0.00 H new ATOM 400 N ILE A 30 3.271 1.332 7.200 1.00 0.00 N ATOM 401 CA ILE A 30 3.159 1.991 5.886 1.00 0.00 C ATOM 402 C ILE A 30 4.521 2.499 5.394 1.00 0.00 C ATOM 403 O ILE A 30 4.963 2.155 4.302 1.00 0.00 O ATOM 404 CB ILE A 30 2.149 3.163 6.002 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.710 2.723 6.352 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.155 4.033 4.732 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.027 1.872 5.277 1.00 0.00 C ATOM 0 H ILE A 30 2.615 1.707 7.885 1.00 0.00 H new ATOM 0 HA ILE A 30 2.804 1.266 5.154 1.00 0.00 H new ATOM 0 HB ILE A 30 2.496 3.759 6.846 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.733 2.159 7.284 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.105 3.612 6.532 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.437 4.845 4.844 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.151 4.448 4.580 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.881 3.423 3.872 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.978 1.608 5.606 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.032 2.439 4.348 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.605 0.963 5.111 1.00 0.00 H new ATOM 419 N GLU A 31 5.213 3.295 6.202 1.00 0.00 N ATOM 420 CA GLU A 31 6.499 3.903 5.842 1.00 0.00 C ATOM 421 C GLU A 31 7.675 2.909 5.848 1.00 0.00 C ATOM 422 O GLU A 31 8.636 3.073 5.090 1.00 0.00 O ATOM 423 CB GLU A 31 6.765 5.145 6.704 1.00 0.00 C ATOM 424 CG GLU A 31 6.772 4.894 8.213 1.00 0.00 C ATOM 425 CD GLU A 31 5.390 5.100 8.868 1.00 0.00 C ATOM 426 OE1 GLU A 31 4.548 4.171 8.797 1.00 0.00 O ATOM 427 OE2 GLU A 31 5.134 6.185 9.454 1.00 0.00 O ATOM 0 H GLU A 31 4.896 3.542 7.139 1.00 0.00 H new ATOM 0 HA GLU A 31 6.421 4.224 4.803 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.727 5.569 6.417 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.006 5.895 6.479 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.110 3.875 8.404 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.493 5.562 8.683 1.00 0.00 H new ATOM 434 N GLN A 32 7.575 1.819 6.619 1.00 0.00 N ATOM 435 CA GLN A 32 8.511 0.691 6.561 1.00 0.00 C ATOM 436 C GLN A 32 8.350 -0.072 5.236 1.00 0.00 C ATOM 437 O GLN A 32 9.336 -0.374 4.563 1.00 0.00 O ATOM 438 CB GLN A 32 8.256 -0.236 7.754 1.00 0.00 C ATOM 439 CG GLN A 32 8.671 0.342 9.115 1.00 0.00 C ATOM 440 CD GLN A 32 8.330 -0.608 10.267 1.00 0.00 C ATOM 441 OE1 GLN A 32 7.628 -1.607 10.127 1.00 0.00 O ATOM 442 NE2 GLN A 32 8.807 -0.337 11.466 1.00 0.00 N ATOM 0 H GLN A 32 6.833 1.695 7.308 1.00 0.00 H new ATOM 0 HA GLN A 32 9.534 1.065 6.610 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.194 -0.480 7.787 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.793 -1.170 7.592 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.743 0.541 9.113 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.170 1.297 9.272 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.392 0.486 11.608 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.591 -0.951 12.252 1.00 0.00 H new ATOM 451 N ALA A 33 7.117 -0.314 4.790 1.00 0.00 N ATOM 452 CA ALA A 33 6.840 -0.948 3.501 1.00 0.00 C ATOM 453 C ALA A 33 7.279 -0.085 2.302 1.00 0.00 C ATOM 454 O ALA A 33 7.630 -0.642 1.266 1.00 0.00 O ATOM 455 CB ALA A 33 5.356 -1.323 3.442 1.00 0.00 C ATOM 0 H ALA A 33 6.277 -0.074 5.317 1.00 0.00 H new ATOM 0 HA ALA A 33 7.439 -1.855 3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.138 -1.797 2.485 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.123 -2.016 4.251 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.749 -0.424 3.548 1.00 0.00 H new ATOM 461 N VAL A 34 7.356 1.241 2.449 1.00 0.00 N ATOM 462 CA VAL A 34 7.949 2.133 1.441 1.00 0.00 C ATOM 463 C VAL A 34 9.476 2.016 1.445 1.00 0.00 C ATOM 464 O VAL A 34 10.048 1.838 0.375 1.00 0.00 O ATOM 465 CB VAL A 34 7.494 3.588 1.655 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.223 4.589 0.738 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.998 3.717 1.377 1.00 0.00 C ATOM 0 H VAL A 34 7.008 1.731 3.273 1.00 0.00 H new ATOM 0 HA VAL A 34 7.595 1.821 0.458 1.00 0.00 H new ATOM 0 HB VAL A 34 7.733 3.827 2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.858 5.597 0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.295 4.546 0.932 1.00 0.00 H new ATOM 0 HG13 VAL A 34 8.032 4.333 -0.304 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.687 4.750 1.531 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.793 3.427 0.347 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.445 3.066 2.054 1.00 0.00 H new ATOM 477 N THR A 35 10.141 2.044 2.605 1.00 0.00 N ATOM 478 CA THR A 35 11.615 1.973 2.644 1.00 0.00 C ATOM 479 C THR A 35 12.167 0.608 2.205 1.00 0.00 C ATOM 480 O THR A 35 13.244 0.538 1.609 1.00 0.00 O ATOM 481 CB THR A 35 12.180 2.447 3.994 1.00 0.00 C ATOM 482 OG1 THR A 35 13.461 3.000 3.806 1.00 0.00 O ATOM 483 CG2 THR A 35 12.304 1.375 5.075 1.00 0.00 C ATOM 0 H THR A 35 9.695 2.114 3.520 1.00 0.00 H new ATOM 0 HA THR A 35 11.975 2.678 1.895 1.00 0.00 H new ATOM 0 HB THR A 35 11.448 3.172 4.350 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.817 3.302 4.668 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.712 1.819 5.983 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.320 0.956 5.287 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.968 0.583 4.728 1.00 0.00 H new ATOM 491 N LEU A 36 11.403 -0.470 2.419 1.00 0.00 N ATOM 492 CA LEU A 36 11.722 -1.822 1.938 1.00 0.00 C ATOM 493 C LEU A 36 11.350 -2.042 0.453 1.00 0.00 C ATOM 494 O LEU A 36 11.936 -2.913 -0.196 1.00 0.00 O ATOM 495 CB LEU A 36 11.050 -2.854 2.859 1.00 0.00 C ATOM 496 CG LEU A 36 11.506 -2.819 4.333 1.00 0.00 C ATOM 497 CD1 LEU A 36 10.764 -3.896 5.127 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.012 -3.038 4.480 1.00 0.00 C ATOM 0 H LEU A 36 10.528 -0.427 2.942 1.00 0.00 H new ATOM 0 HA LEU A 36 12.804 -1.951 1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.972 -2.698 2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.241 -3.851 2.461 1.00 0.00 H new ATOM 0 HG LEU A 36 11.273 -1.827 4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.088 -3.869 6.167 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.691 -3.711 5.076 1.00 0.00 H new ATOM 0 HD13 LEU A 36 10.984 -4.876 4.704 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.283 -3.005 5.535 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.280 -4.010 4.067 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.548 -2.255 3.943 1.00 0.00 H new ATOM 686 N ASP A 51 2.430 7.532 -5.466 1.00 0.00 N ATOM 687 CA ASP A 51 3.593 7.181 -4.650 1.00 0.00 C ATOM 688 C ASP A 51 3.370 5.901 -3.831 1.00 0.00 C ATOM 689 O ASP A 51 2.239 5.589 -3.448 1.00 0.00 O ATOM 690 CB ASP A 51 3.904 8.347 -3.710 1.00 0.00 C ATOM 691 CG ASP A 51 5.165 8.067 -2.898 1.00 0.00 C ATOM 692 OD1 ASP A 51 6.242 7.940 -3.520 1.00 0.00 O ATOM 693 OD2 ASP A 51 5.070 7.910 -1.661 1.00 0.00 O ATOM 0 HA ASP A 51 4.430 6.989 -5.321 1.00 0.00 H new ATOM 0 HB2 ASP A 51 4.034 9.262 -4.289 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.062 8.512 -3.038 1.00 0.00 H new ATOM 698 N ALA A 52 4.449 5.188 -3.497 1.00 0.00 N ATOM 699 CA ALA A 52 4.373 3.963 -2.700 1.00 0.00 C ATOM 700 C ALA A 52 3.671 4.175 -1.338 1.00 0.00 C ATOM 701 O ALA A 52 2.916 3.297 -0.919 1.00 0.00 O ATOM 702 CB ALA A 52 5.780 3.376 -2.537 1.00 0.00 C ATOM 0 H ALA A 52 5.398 5.444 -3.771 1.00 0.00 H new ATOM 0 HA ALA A 52 3.749 3.247 -3.235 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.727 2.463 -1.944 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.195 3.147 -3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.420 4.100 -2.033 1.00 0.00 H new ATOM 708 N LYS A 53 3.828 5.335 -0.680 1.00 0.00 N ATOM 709 CA LYS A 53 3.146 5.650 0.588 1.00 0.00 C ATOM 710 C LYS A 53 1.631 5.697 0.409 1.00 0.00 C ATOM 711 O LYS A 53 0.900 5.039 1.150 1.00 0.00 O ATOM 712 CB LYS A 53 3.718 6.966 1.152 1.00 0.00 C ATOM 713 CG LYS A 53 3.402 7.194 2.638 1.00 0.00 C ATOM 714 CD LYS A 53 2.023 7.793 2.931 1.00 0.00 C ATOM 715 CE LYS A 53 1.745 7.785 4.442 1.00 0.00 C ATOM 716 NZ LYS A 53 0.292 7.960 4.712 1.00 0.00 N ATOM 0 H LYS A 53 4.434 6.085 -1.013 1.00 0.00 H new ATOM 0 HA LYS A 53 3.334 4.857 1.312 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.799 6.969 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.322 7.801 0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.484 6.241 3.160 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.162 7.853 3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.975 8.814 2.551 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.254 7.223 2.410 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.090 6.846 4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.308 8.584 4.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.117 7.884 5.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.013 8.896 4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.245 7.222 4.213 1.00 0.00 H new ATOM 730 N GLU A 54 1.171 6.434 -0.594 1.00 0.00 N ATOM 731 CA GLU A 54 -0.242 6.552 -0.963 1.00 0.00 C ATOM 732 C GLU A 54 -0.842 5.187 -1.364 1.00 0.00 C ATOM 733 O GLU A 54 -1.939 4.845 -0.917 1.00 0.00 O ATOM 734 CB GLU A 54 -0.352 7.582 -2.107 1.00 0.00 C ATOM 735 CG GLU A 54 -1.783 7.881 -2.583 1.00 0.00 C ATOM 736 CD GLU A 54 -2.690 8.576 -1.544 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.206 9.097 -0.511 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.920 8.605 -1.785 1.00 0.00 O ATOM 0 H GLU A 54 1.786 6.984 -1.194 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.820 6.893 -0.104 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.107 8.515 -1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.228 7.221 -2.956 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.729 8.509 -3.472 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.252 6.944 -2.882 1.00 0.00 H new ATOM 745 N ILE A 55 -0.103 4.378 -2.131 1.00 0.00 N ATOM 746 CA ILE A 55 -0.506 3.021 -2.533 1.00 0.00 C ATOM 747 C ILE A 55 -0.665 2.109 -1.305 1.00 0.00 C ATOM 748 O ILE A 55 -1.709 1.462 -1.153 1.00 0.00 O ATOM 749 CB ILE A 55 0.499 2.461 -3.567 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.415 3.246 -4.900 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.238 0.967 -3.839 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.689 3.127 -5.749 1.00 0.00 C ATOM 0 H ILE A 55 0.809 4.651 -2.498 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.484 3.060 -3.014 1.00 0.00 H new ATOM 0 HB ILE A 55 1.498 2.576 -3.146 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.435 2.881 -5.477 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.226 4.298 -4.684 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.959 0.599 -4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.342 0.405 -2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.772 0.839 -4.229 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.568 3.698 -6.669 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.538 3.518 -5.188 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.867 2.080 -5.993 1.00 0.00 H new ATOM 764 N LEU A 56 0.315 2.099 -0.392 1.00 0.00 N ATOM 765 CA LEU A 56 0.218 1.341 0.864 1.00 0.00 C ATOM 766 C LEU A 56 -0.933 1.838 1.750 1.00 0.00 C ATOM 767 O LEU A 56 -1.632 1.022 2.348 1.00 0.00 O ATOM 768 CB LEU A 56 1.547 1.410 1.653 1.00 0.00 C ATOM 769 CG LEU A 56 2.536 0.245 1.492 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.887 -1.132 1.622 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.292 0.305 0.177 1.00 0.00 C ATOM 0 H LEU A 56 1.190 2.611 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 56 0.013 0.306 0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.060 2.328 1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.304 1.499 2.712 1.00 0.00 H new ATOM 0 HG LEU A 56 3.234 0.372 2.320 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.645 -1.905 1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.430 -1.227 2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.122 -1.247 0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.977 -0.540 0.113 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.585 0.263 -0.651 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.857 1.236 0.124 1.00 0.00 H new ATOM 783 N THR A 57 -1.163 3.153 1.822 1.00 0.00 N ATOM 784 CA THR A 57 -2.247 3.744 2.626 1.00 0.00 C ATOM 785 C THR A 57 -3.614 3.265 2.128 1.00 0.00 C ATOM 786 O THR A 57 -4.432 2.807 2.929 1.00 0.00 O ATOM 787 CB THR A 57 -2.175 5.289 2.627 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.952 5.722 3.189 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.268 5.935 3.468 1.00 0.00 C ATOM 0 H THR A 57 -0.602 3.844 1.323 1.00 0.00 H new ATOM 0 HA THR A 57 -2.117 3.407 3.654 1.00 0.00 H new ATOM 0 HB THR A 57 -2.286 5.584 1.584 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.218 5.520 2.572 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.164 7.019 3.429 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.245 5.650 3.077 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.179 5.599 4.501 1.00 0.00 H new ATOM 797 N ARG A 58 -3.849 3.276 0.805 1.00 0.00 N ATOM 798 CA ARG A 58 -5.101 2.766 0.195 1.00 0.00 C ATOM 799 C ARG A 58 -5.248 1.246 0.335 1.00 0.00 C ATOM 800 O ARG A 58 -6.349 0.767 0.595 1.00 0.00 O ATOM 801 CB ARG A 58 -5.174 3.178 -1.285 1.00 0.00 C ATOM 802 CG ARG A 58 -5.265 4.695 -1.506 1.00 0.00 C ATOM 803 CD ARG A 58 -5.237 5.018 -3.004 1.00 0.00 C ATOM 804 NE ARG A 58 -5.135 6.471 -3.224 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.388 7.154 -4.320 1.00 0.00 C ATOM 806 NH1 ARG A 58 -5.834 6.610 -5.414 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.181 8.438 -4.307 1.00 0.00 N ATOM 0 H ARG A 58 -3.181 3.637 0.124 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.931 3.216 0.740 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.293 2.798 -1.801 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.041 2.702 -1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.183 5.079 -1.061 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.435 5.193 -1.004 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.392 4.514 -3.473 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.140 4.636 -3.480 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.828 7.020 -2.421 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.005 5.605 -5.451 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.013 7.188 -6.235 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.831 8.890 -3.462 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.368 8.993 -5.142 1.00 0.00 H new ATOM 821 N PHE A 59 -4.156 0.488 0.220 1.00 0.00 N ATOM 822 CA PHE A 59 -4.149 -0.966 0.414 1.00 0.00 C ATOM 823 C PHE A 59 -4.450 -1.370 1.862 1.00 0.00 C ATOM 824 O PHE A 59 -5.226 -2.306 2.087 1.00 0.00 O ATOM 825 CB PHE A 59 -2.800 -1.530 -0.047 1.00 0.00 C ATOM 826 CG PHE A 59 -2.669 -3.023 0.195 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.427 -3.939 -0.562 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.842 -3.490 1.234 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.363 -5.315 -0.280 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.777 -4.864 1.510 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.530 -5.778 0.755 1.00 0.00 C ATOM 0 H PHE A 59 -3.239 0.870 -0.013 1.00 0.00 H new ATOM 0 HA PHE A 59 -4.951 -1.391 -0.190 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.671 -1.327 -1.110 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.997 -1.011 0.476 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.059 -3.583 -1.362 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.259 -2.792 1.817 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.951 -6.014 -0.856 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.144 -5.221 2.308 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.470 -6.835 0.969 1.00 0.00 H new ATOM 841 N LYS A 60 -3.898 -0.667 2.856 1.00 0.00 N ATOM 842 CA LYS A 60 -4.148 -0.966 4.274 1.00 0.00 C ATOM 843 C LYS A 60 -5.554 -0.543 4.722 1.00 0.00 C ATOM 844 O LYS A 60 -6.184 -1.230 5.527 1.00 0.00 O ATOM 845 CB LYS A 60 -3.043 -0.349 5.150 1.00 0.00 C ATOM 846 CG LYS A 60 -3.044 -0.979 6.559 1.00 0.00 C ATOM 847 CD LYS A 60 -1.939 -0.385 7.436 1.00 0.00 C ATOM 848 CE LYS A 60 -1.921 -1.113 8.784 1.00 0.00 C ATOM 849 NZ LYS A 60 -0.850 -0.598 9.672 1.00 0.00 N ATOM 0 H LYS A 60 -3.269 0.121 2.704 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.114 -2.048 4.401 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.072 -0.502 4.679 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.193 0.728 5.228 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.013 -0.816 7.031 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.906 -2.057 6.477 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.973 -0.485 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.111 0.681 7.587 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.888 -0.995 9.274 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.775 -2.180 8.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.880 -1.103 10.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.076 -0.748 9.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -0.994 0.419 9.836 1.00 0.00 H new ATOM 863 N ASP A 61 -6.078 0.546 4.152 1.00 0.00 N ATOM 864 CA ASP A 61 -7.463 1.007 4.348 1.00 0.00 C ATOM 865 C ASP A 61 -8.516 0.103 3.666 1.00 0.00 C ATOM 866 O ASP A 61 -9.717 0.217 3.932 1.00 0.00 O ATOM 867 CB ASP A 61 -7.551 2.456 3.834 1.00 0.00 C ATOM 868 CG ASP A 61 -8.920 3.112 4.102 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.304 3.253 5.288 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.598 3.525 3.128 1.00 0.00 O ATOM 0 H ASP A 61 -5.542 1.148 3.527 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.700 0.956 5.411 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.771 3.051 4.308 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.353 2.467 2.762 1.00 0.00 H new ATOM 875 N GLY A 62 -8.082 -0.811 2.788 1.00 0.00 N ATOM 876 CA GLY A 62 -8.950 -1.713 2.012 1.00 0.00 C ATOM 877 C GLY A 62 -9.615 -1.065 0.787 1.00 0.00 C ATOM 878 O GLY A 62 -10.454 -1.693 0.140 1.00 0.00 O ATOM 0 H GLY A 62 -7.091 -0.949 2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.360 -2.567 1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.729 -2.101 2.669 1.00 0.00 H new ATOM 882 N GLY A 63 -9.250 0.176 0.450 1.00 0.00 N ATOM 883 CA GLY A 63 -9.692 0.890 -0.759 1.00 0.00 C ATOM 884 C GLY A 63 -8.973 0.443 -2.051 1.00 0.00 C ATOM 885 O GLY A 63 -9.438 0.761 -3.148 1.00 0.00 O ATOM 0 H GLY A 63 -8.619 0.732 1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.765 0.743 -0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.531 1.959 -0.617 1.00 0.00 H new ATOM 889 N LEU A 64 -7.869 -0.301 -1.922 1.00 0.00 N ATOM 890 CA LEU A 64 -7.091 -0.879 -3.019 1.00 0.00 C ATOM 891 C LEU A 64 -6.994 -2.407 -2.868 1.00 0.00 C ATOM 892 O LEU A 64 -6.724 -2.919 -1.778 1.00 0.00 O ATOM 893 CB LEU A 64 -5.697 -0.212 -3.035 1.00 0.00 C ATOM 894 CG LEU A 64 -4.903 -0.360 -4.340 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.523 0.466 -5.468 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.477 0.154 -4.136 1.00 0.00 C ATOM 0 H LEU A 64 -7.477 -0.526 -1.007 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.585 -0.689 -3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.821 0.850 -2.825 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.105 -0.631 -2.221 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.913 -1.417 -4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.936 0.338 -6.377 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.545 0.130 -5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.531 1.519 -5.186 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.916 0.048 -5.064 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.507 1.205 -3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -2.991 -0.424 -3.350 1.00 0.00 H new ATOM 908 N ASP A 65 -7.178 -3.136 -3.969 1.00 0.00 N ATOM 909 CA ASP A 65 -7.002 -4.594 -4.034 1.00 0.00 C ATOM 910 C ASP A 65 -5.524 -4.997 -4.110 1.00 0.00 C ATOM 911 O ASP A 65 -4.685 -4.227 -4.586 1.00 0.00 O ATOM 912 CB ASP A 65 -7.793 -5.184 -5.214 1.00 0.00 C ATOM 913 CG ASP A 65 -9.260 -4.720 -5.243 1.00 0.00 C ATOM 914 OD1 ASP A 65 -10.094 -5.293 -4.501 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.589 -3.793 -6.022 1.00 0.00 O ATOM 0 H ASP A 65 -7.459 -2.725 -4.859 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.398 -5.009 -3.107 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.309 -4.899 -6.148 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.762 -6.272 -5.158 1.00 0.00 H new ATOM 920 N ARG A 66 -5.193 -6.227 -3.690 1.00 0.00 N ATOM 921 CA ARG A 66 -3.810 -6.750 -3.710 1.00 0.00 C ATOM 922 C ARG A 66 -3.200 -6.756 -5.115 1.00 0.00 C ATOM 923 O ARG A 66 -2.036 -6.392 -5.276 1.00 0.00 O ATOM 924 CB ARG A 66 -3.791 -8.146 -3.063 1.00 0.00 C ATOM 925 CG ARG A 66 -2.367 -8.720 -2.961 1.00 0.00 C ATOM 926 CD ARG A 66 -2.342 -10.091 -2.275 1.00 0.00 C ATOM 927 NE ARG A 66 -2.582 -9.985 -0.824 1.00 0.00 N ATOM 928 CZ ARG A 66 -1.748 -10.311 0.150 1.00 0.00 C ATOM 929 NH1 ARG A 66 -0.567 -10.803 -0.055 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.083 -10.168 1.397 1.00 0.00 N ATOM 0 H ARG A 66 -5.875 -6.892 -3.325 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.178 -6.079 -3.128 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.230 -8.089 -2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.413 -8.824 -3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.940 -8.808 -3.960 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.737 -8.026 -2.405 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -3.100 -10.734 -2.722 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -1.377 -10.567 -2.449 1.00 0.00 H new ATOM 0 HE ARG A 66 -3.491 -9.620 -0.540 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -0.237 -10.958 -1.008 1.00 0.00 H new ATOM 0 HH12 ARG A 66 0.033 -11.036 0.736 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -3.003 -9.799 1.639 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.426 -10.425 2.134 1.00 0.00 H new ATOM 944 N ALA A 67 -3.988 -7.101 -6.134 1.00 0.00 N ATOM 945 CA ALA A 67 -3.547 -7.091 -7.533 1.00 0.00 C ATOM 946 C ALA A 67 -3.155 -5.677 -8.005 1.00 0.00 C ATOM 947 O ALA A 67 -2.126 -5.501 -8.664 1.00 0.00 O ATOM 948 CB ALA A 67 -4.673 -7.690 -8.394 1.00 0.00 C ATOM 0 H ALA A 67 -4.956 -7.397 -6.013 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.645 -7.695 -7.635 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.368 -7.693 -9.441 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.874 -8.712 -8.071 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.576 -7.090 -8.281 1.00 0.00 H new ATOM 954 N ALA A 68 -3.934 -4.660 -7.616 1.00 0.00 N ATOM 955 CA ALA A 68 -3.646 -3.260 -7.914 1.00 0.00 C ATOM 956 C ALA A 68 -2.460 -2.732 -7.088 1.00 0.00 C ATOM 957 O ALA A 68 -1.597 -2.046 -7.634 1.00 0.00 O ATOM 958 CB ALA A 68 -4.924 -2.437 -7.711 1.00 0.00 C ATOM 0 H ALA A 68 -4.791 -4.793 -7.079 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.336 -3.166 -8.955 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.721 -1.389 -7.931 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.703 -2.804 -8.380 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.258 -2.533 -6.678 1.00 0.00 H new ATOM 964 N ALA A 69 -2.351 -3.105 -5.808 1.00 0.00 N ATOM 965 CA ALA A 69 -1.212 -2.739 -4.965 1.00 0.00 C ATOM 966 C ALA A 69 0.118 -3.277 -5.530 1.00 0.00 C ATOM 967 O ALA A 69 1.081 -2.520 -5.668 1.00 0.00 O ATOM 968 CB ALA A 69 -1.471 -3.224 -3.538 1.00 0.00 C ATOM 0 H ALA A 69 -3.052 -3.670 -5.329 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.111 -1.654 -4.954 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.627 -2.955 -2.903 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.377 -2.756 -3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.594 -4.307 -3.539 1.00 0.00 H new ATOM 974 N GLN A 70 0.159 -4.548 -5.944 1.00 0.00 N ATOM 975 CA GLN A 70 1.330 -5.141 -6.603 1.00 0.00 C ATOM 976 C GLN A 70 1.650 -4.449 -7.937 1.00 0.00 C ATOM 977 O GLN A 70 2.805 -4.102 -8.175 1.00 0.00 O ATOM 978 CB GLN A 70 1.117 -6.645 -6.826 1.00 0.00 C ATOM 979 CG GLN A 70 1.116 -7.438 -5.512 1.00 0.00 C ATOM 980 CD GLN A 70 0.827 -8.927 -5.685 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.630 -9.456 -6.772 1.00 0.00 O ATOM 982 NE2 GLN A 70 0.793 -9.674 -4.601 1.00 0.00 N ATOM 0 H GLN A 70 -0.620 -5.197 -5.832 1.00 0.00 H new ATOM 0 HA GLN A 70 2.183 -4.994 -5.941 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.170 -6.802 -7.343 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.903 -7.028 -7.477 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.086 -7.321 -5.028 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.371 -7.009 -4.842 1.00 0.00 H new ATOM 0 HE21 GLN A 70 0.954 -9.253 -3.686 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.605 -10.674 -4.676 1.00 0.00 H new ATOM 991 N ALA A 71 0.639 -4.199 -8.780 1.00 0.00 N ATOM 992 CA ALA A 71 0.803 -3.546 -10.075 1.00 0.00 C ATOM 993 C ALA A 71 1.415 -2.138 -9.938 1.00 0.00 C ATOM 994 O ALA A 71 2.443 -1.839 -10.545 1.00 0.00 O ATOM 995 CB ALA A 71 -0.556 -3.496 -10.784 1.00 0.00 C ATOM 0 H ALA A 71 -0.328 -4.450 -8.574 1.00 0.00 H new ATOM 0 HA ALA A 71 1.504 -4.127 -10.674 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.443 -3.010 -11.753 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.929 -4.510 -10.928 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.263 -2.933 -10.175 1.00 0.00 H new ATOM 1001 N LEU A 72 0.808 -1.289 -9.104 1.00 0.00 N ATOM 1002 CA LEU A 72 1.167 0.118 -8.945 1.00 0.00 C ATOM 1003 C LEU A 72 2.535 0.298 -8.260 1.00 0.00 C ATOM 1004 O LEU A 72 3.270 1.221 -8.611 1.00 0.00 O ATOM 1005 CB LEU A 72 0.026 0.804 -8.169 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.220 1.216 -8.990 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.660 0.298 -10.136 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.416 1.361 -8.055 1.00 0.00 C ATOM 0 H LEU A 72 0.032 -1.572 -8.505 1.00 0.00 H new ATOM 0 HA LEU A 72 1.281 0.585 -9.923 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.297 0.133 -7.373 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.428 1.696 -7.689 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.899 2.143 -9.466 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.544 0.716 -10.618 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.854 0.215 -10.865 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.895 -0.690 -9.741 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.295 1.651 -8.631 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.606 0.410 -7.557 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.203 2.126 -7.308 1.00 0.00 H new ATOM 1020 N LEU A 73 2.934 -0.606 -7.353 1.00 0.00 N ATOM 1021 CA LEU A 73 4.290 -0.636 -6.778 1.00 0.00 C ATOM 1022 C LEU A 73 5.358 -1.129 -7.779 1.00 0.00 C ATOM 1023 O LEU A 73 6.486 -0.629 -7.773 1.00 0.00 O ATOM 1024 CB LEU A 73 4.305 -1.511 -5.512 1.00 0.00 C ATOM 1025 CG LEU A 73 3.543 -0.916 -4.306 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.649 -1.862 -3.112 1.00 0.00 C ATOM 1027 CD2 LEU A 73 4.039 0.464 -3.875 1.00 0.00 C ATOM 0 H LEU A 73 2.324 -1.341 -6.995 1.00 0.00 H new ATOM 0 HA LEU A 73 4.550 0.391 -6.522 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.874 -2.483 -5.753 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.340 -1.686 -5.220 1.00 0.00 H new ATOM 0 HG LEU A 73 2.511 -0.798 -4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 73 3.111 -1.439 -2.264 1.00 0.00 H new ATOM 0 HD12 LEU A 73 3.215 -2.827 -3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.697 -1.996 -2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.454 0.812 -3.024 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.090 0.401 -3.591 1.00 0.00 H new ATOM 0 HD23 LEU A 73 3.928 1.165 -4.702 1.00 0.00 H new ATOM 1039 N ALA A 74 5.003 -2.069 -8.660 1.00 0.00 N ATOM 1040 CA ALA A 74 5.871 -2.597 -9.716 1.00 0.00 C ATOM 1041 C ALA A 74 5.955 -1.717 -10.992 1.00 0.00 C ATOM 1042 O ALA A 74 6.676 -2.062 -11.934 1.00 0.00 O ATOM 1043 CB ALA A 74 5.409 -4.021 -10.046 1.00 0.00 C ATOM 0 H ALA A 74 4.077 -2.496 -8.658 1.00 0.00 H new ATOM 0 HA ALA A 74 6.891 -2.595 -9.331 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.041 -4.436 -10.831 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.483 -4.643 -9.154 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.374 -3.998 -10.388 1.00 0.00 H new ATOM 1049 N GLY A 75 5.226 -0.593 -11.055 1.00 0.00 N ATOM 1050 CA GLY A 75 5.199 0.311 -12.218 1.00 0.00 C ATOM 1051 C GLY A 75 4.363 -0.201 -13.405 1.00 0.00 C ATOM 1052 O GLY A 75 4.642 0.144 -14.560 1.00 0.00 O ATOM 0 H GLY A 75 4.629 -0.280 -10.289 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.805 1.277 -11.902 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.222 0.479 -12.556 1.00 0.00 H new