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+ 177:sc= 0.799 (180deg=0) USER MOD Set 1.2: A 57 THR OG1 : rot 74:sc= 1.6 USER MOD Set 2.1: A 29 SER OG : rot 180:sc= 0.675 USER MOD Set 2.2: A 32 GLN : amide:sc= 0.769 X(o=1.4,f=1.3) USER MOD Set 3.1: A 26 ASN : amide:sc= 0.505 K(o=1.1,f=-2.5) USER MOD Set 3.2: A 60 LYS NZ :NH3+ 179:sc= 0.552 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.0534 K(o=-0.053,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.102 -10.885 -7.906 1.00 0.00 N ATOM 142 CA GLN A 13 4.797 -10.869 -7.245 1.00 0.00 C ATOM 143 C GLN A 13 4.800 -11.603 -5.893 1.00 0.00 C ATOM 144 O GLN A 13 4.043 -11.226 -5.002 1.00 0.00 O ATOM 145 CB GLN A 13 3.730 -11.436 -8.201 1.00 0.00 C ATOM 146 CG GLN A 13 3.936 -12.912 -8.568 1.00 0.00 C ATOM 147 CD GLN A 13 2.903 -13.390 -9.588 1.00 0.00 C ATOM 148 OE1 GLN A 13 3.144 -13.428 -10.789 1.00 0.00 O ATOM 149 NE2 GLN A 13 1.713 -13.760 -9.164 1.00 0.00 N ATOM 0 HA GLN A 13 4.553 -9.833 -7.011 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.748 -11.321 -7.741 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.725 -10.843 -9.115 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.938 -13.050 -8.973 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.869 -13.524 -7.668 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.496 -13.734 -8.168 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.008 -14.072 -9.832 1.00 0.00 H new ATOM 158 N ALA A 14 5.672 -12.600 -5.702 1.00 0.00 N ATOM 159 CA ALA A 14 5.808 -13.321 -4.432 1.00 0.00 C ATOM 160 C ALA A 14 6.588 -12.516 -3.372 1.00 0.00 C ATOM 161 O ALA A 14 6.289 -12.581 -2.176 1.00 0.00 O ATOM 162 CB ALA A 14 6.459 -14.683 -4.713 1.00 0.00 C ATOM 0 H ALA A 14 6.307 -12.931 -6.429 1.00 0.00 H new ATOM 0 HA ALA A 14 4.817 -13.471 -4.004 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.568 -15.234 -3.779 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.831 -15.252 -5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.441 -14.531 -5.162 1.00 0.00 H new ATOM 168 N ASP A 15 7.568 -11.724 -3.814 1.00 0.00 N ATOM 169 CA ASP A 15 8.354 -10.830 -2.952 1.00 0.00 C ATOM 170 C ASP A 15 7.537 -9.612 -2.484 1.00 0.00 C ATOM 171 O ASP A 15 7.643 -9.179 -1.333 1.00 0.00 O ATOM 172 CB ASP A 15 9.636 -10.408 -3.684 1.00 0.00 C ATOM 173 CG ASP A 15 10.536 -9.549 -2.786 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.121 -10.100 -1.821 1.00 0.00 O ATOM 175 OD2 ASP A 15 10.671 -8.330 -3.050 1.00 0.00 O ATOM 0 H ASP A 15 7.844 -11.683 -4.795 1.00 0.00 H new ATOM 0 HA ASP A 15 8.628 -11.375 -2.049 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.181 -11.295 -4.007 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.376 -9.849 -4.583 1.00 0.00 H new ATOM 180 N LEU A 16 6.652 -9.123 -3.356 1.00 0.00 N ATOM 181 CA LEU A 16 5.650 -8.110 -3.021 1.00 0.00 C ATOM 182 C LEU A 16 4.575 -8.679 -2.082 1.00 0.00 C ATOM 183 O LEU A 16 4.268 -8.063 -1.067 1.00 0.00 O ATOM 184 CB LEU A 16 5.004 -7.547 -4.305 1.00 0.00 C ATOM 185 CG LEU A 16 5.935 -6.705 -5.196 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.283 -6.469 -6.560 1.00 0.00 C ATOM 187 CD2 LEU A 16 6.247 -5.330 -4.589 1.00 0.00 C ATOM 0 H LEU A 16 6.611 -9.425 -4.329 1.00 0.00 H new ATOM 0 HA LEU A 16 6.155 -7.298 -2.498 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.620 -8.380 -4.894 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.147 -6.935 -4.023 1.00 0.00 H new ATOM 0 HG LEU A 16 6.863 -7.269 -5.289 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.949 -5.872 -7.183 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.095 -7.427 -7.044 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.340 -5.939 -6.426 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.907 -4.778 -5.258 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.320 -4.773 -4.453 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.736 -5.461 -3.624 1.00 0.00 H new ATOM 199 N ASP A 17 4.014 -9.859 -2.386 1.00 0.00 N ATOM 200 CA ASP A 17 2.973 -10.500 -1.573 1.00 0.00 C ATOM 201 C ASP A 17 3.409 -10.696 -0.112 1.00 0.00 C ATOM 202 O ASP A 17 2.625 -10.430 0.794 1.00 0.00 O ATOM 203 CB ASP A 17 2.598 -11.853 -2.192 1.00 0.00 C ATOM 204 CG ASP A 17 1.446 -12.541 -1.455 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.284 -12.105 -1.635 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.681 -13.529 -0.718 1.00 0.00 O ATOM 0 H ASP A 17 4.274 -10.399 -3.211 1.00 0.00 H new ATOM 0 HA ASP A 17 2.107 -9.838 -1.565 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.320 -11.706 -3.236 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.471 -12.506 -2.184 1.00 0.00 H new ATOM 211 N ALA A 18 4.671 -11.073 0.115 1.00 0.00 N ATOM 212 CA ALA A 18 5.235 -11.263 1.454 1.00 0.00 C ATOM 213 C ALA A 18 5.445 -9.956 2.241 1.00 0.00 C ATOM 214 O ALA A 18 5.356 -9.941 3.473 1.00 0.00 O ATOM 215 CB ALA A 18 6.562 -11.997 1.322 1.00 0.00 C ATOM 0 H ALA A 18 5.337 -11.257 -0.635 1.00 0.00 H new ATOM 0 HA ALA A 18 4.508 -11.841 2.025 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.995 -12.146 2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.397 -12.965 0.848 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.245 -11.406 0.712 1.00 0.00 H new ATOM 221 N LEU A 19 5.710 -8.852 1.538 1.00 0.00 N ATOM 222 CA LEU A 19 5.784 -7.522 2.146 1.00 0.00 C ATOM 223 C LEU A 19 4.373 -7.038 2.521 1.00 0.00 C ATOM 224 O LEU A 19 4.133 -6.582 3.637 1.00 0.00 O ATOM 225 CB LEU A 19 6.445 -6.547 1.149 1.00 0.00 C ATOM 226 CG LEU A 19 6.614 -5.109 1.684 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.900 -4.974 2.499 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.637 -4.113 0.525 1.00 0.00 C ATOM 0 H LEU A 19 5.879 -8.855 0.532 1.00 0.00 H new ATOM 0 HA LEU A 19 6.384 -7.564 3.055 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.425 -6.937 0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.846 -6.515 0.239 1.00 0.00 H new ATOM 0 HG LEU A 19 5.766 -4.891 2.333 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.994 -3.951 2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.868 -5.660 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.757 -5.215 1.870 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.757 -3.103 0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.470 -4.346 -0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.701 -4.179 -0.030 1.00 0.00 H new ATOM 240 N LEU A 20 3.440 -7.154 1.572 1.00 0.00 N ATOM 241 CA LEU A 20 2.066 -6.656 1.667 1.00 0.00 C ATOM 242 C LEU A 20 1.253 -7.426 2.721 1.00 0.00 C ATOM 243 O LEU A 20 0.510 -6.814 3.491 1.00 0.00 O ATOM 244 CB LEU A 20 1.418 -6.770 0.279 1.00 0.00 C ATOM 245 CG LEU A 20 2.011 -5.824 -0.787 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.671 -6.279 -2.205 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.475 -4.405 -0.616 1.00 0.00 C ATOM 0 H LEU A 20 3.629 -7.615 0.682 1.00 0.00 H new ATOM 0 HA LEU A 20 2.080 -5.615 1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.517 -7.798 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.351 -6.567 0.373 1.00 0.00 H new ATOM 0 HG LEU A 20 3.092 -5.845 -0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.107 -5.586 -2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.074 -7.278 -2.373 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.588 -6.299 -2.331 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.908 -3.758 -1.379 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.390 -4.411 -0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.744 -4.031 0.372 1.00 0.00 H new ATOM 259 N SER A 21 1.419 -8.751 2.814 1.00 0.00 N ATOM 260 CA SER A 21 0.745 -9.596 3.813 1.00 0.00 C ATOM 261 C SER A 21 1.118 -9.224 5.256 1.00 0.00 C ATOM 262 O SER A 21 0.281 -9.325 6.158 1.00 0.00 O ATOM 263 CB SER A 21 1.067 -11.074 3.552 1.00 0.00 C ATOM 264 OG SER A 21 2.414 -11.389 3.874 1.00 0.00 O ATOM 0 H SER A 21 2.033 -9.275 2.190 1.00 0.00 H new ATOM 0 HA SER A 21 -0.326 -9.424 3.706 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.397 -11.701 4.141 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.881 -11.306 2.503 1.00 0.00 H new ATOM 0 HG SER A 21 2.580 -12.338 3.696 1.00 0.00 H new ATOM 270 N ALA A 22 2.340 -8.724 5.470 1.00 0.00 N ATOM 271 CA ALA A 22 2.816 -8.282 6.775 1.00 0.00 C ATOM 272 C ALA A 22 2.219 -6.915 7.168 1.00 0.00 C ATOM 273 O ALA A 22 1.824 -6.732 8.318 1.00 0.00 O ATOM 274 CB ALA A 22 4.349 -8.272 6.755 1.00 0.00 C ATOM 0 H ALA A 22 3.032 -8.616 4.728 1.00 0.00 H new ATOM 0 HA ALA A 22 2.479 -8.976 7.545 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.723 -7.943 7.725 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.717 -9.276 6.546 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.698 -7.589 5.981 1.00 0.00 H new ATOM 280 N VAL A 23 2.090 -5.967 6.232 1.00 0.00 N ATOM 281 CA VAL A 23 1.537 -4.626 6.556 1.00 0.00 C ATOM 282 C VAL A 23 0.010 -4.646 6.688 1.00 0.00 C ATOM 283 O VAL A 23 -0.543 -3.965 7.554 1.00 0.00 O ATOM 284 CB VAL A 23 2.060 -3.541 5.590 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.788 -3.878 4.135 1.00 0.00 C ATOM 286 CG2 VAL A 23 1.487 -2.143 5.861 1.00 0.00 C ATOM 0 H VAL A 23 2.354 -6.090 5.255 1.00 0.00 H new ATOM 0 HA VAL A 23 1.909 -4.349 7.543 1.00 0.00 H new ATOM 0 HB VAL A 23 3.133 -3.524 5.778 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.176 -3.083 3.499 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.279 -4.818 3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.714 -3.976 3.979 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.900 -1.435 5.143 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.402 -2.169 5.761 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.751 -1.831 6.871 1.00 0.00 H new ATOM 296 N ARG A 24 -0.674 -5.495 5.912 1.00 0.00 N ATOM 297 CA ARG A 24 -2.135 -5.662 5.974 1.00 0.00 C ATOM 298 C ARG A 24 -2.629 -6.343 7.260 1.00 0.00 C ATOM 299 O ARG A 24 -3.792 -6.183 7.622 1.00 0.00 O ATOM 300 CB ARG A 24 -2.596 -6.406 4.705 1.00 0.00 C ATOM 301 CG ARG A 24 -4.091 -6.270 4.361 1.00 0.00 C ATOM 302 CD ARG A 24 -4.510 -4.802 4.167 1.00 0.00 C ATOM 303 NE ARG A 24 -5.904 -4.657 3.720 1.00 0.00 N ATOM 304 CZ ARG A 24 -6.995 -4.779 4.453 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.957 -5.090 5.717 1.00 0.00 N ATOM 306 NH2 ARG A 24 -8.168 -4.586 3.919 1.00 0.00 N ATOM 0 H ARG A 24 -0.227 -6.092 5.216 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.589 -4.672 6.009 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.012 -6.042 3.860 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.363 -7.464 4.821 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.306 -6.831 3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.688 -6.714 5.158 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.378 -4.265 5.106 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.849 -4.335 3.437 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.043 -4.438 2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.060 -5.249 6.176 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.824 -5.174 6.248 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.245 -4.340 2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.009 -4.681 4.488 1.00 0.00 H new ATOM 320 N ASP A 25 -1.744 -7.053 7.966 1.00 0.00 N ATOM 321 CA ASP A 25 -2.001 -7.740 9.242 1.00 0.00 C ATOM 322 C ASP A 25 -1.321 -7.044 10.448 1.00 0.00 C ATOM 323 O ASP A 25 -1.132 -7.648 11.508 1.00 0.00 O ATOM 324 CB ASP A 25 -1.615 -9.225 9.111 1.00 0.00 C ATOM 325 CG ASP A 25 -2.179 -10.099 10.245 1.00 0.00 C ATOM 326 OD1 ASP A 25 -3.385 -9.988 10.578 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.420 -10.933 10.797 1.00 0.00 O ATOM 0 H ASP A 25 -0.781 -7.172 7.651 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.068 -7.680 9.457 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.975 -9.605 8.155 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.529 -9.312 9.100 1.00 0.00 H new ATOM 332 N ASN A 26 -0.939 -5.767 10.296 1.00 0.00 N ATOM 333 CA ASN A 26 -0.307 -4.916 11.320 1.00 0.00 C ATOM 334 C ASN A 26 1.055 -5.430 11.860 1.00 0.00 C ATOM 335 O ASN A 26 1.490 -5.030 12.945 1.00 0.00 O ATOM 336 CB ASN A 26 -1.320 -4.571 12.435 1.00 0.00 C ATOM 337 CG ASN A 26 -2.576 -3.900 11.918 1.00 0.00 C ATOM 338 OD1 ASN A 26 -2.541 -2.768 11.458 1.00 0.00 O ATOM 339 ND2 ASN A 26 -3.714 -4.554 11.973 1.00 0.00 N ATOM 0 H ASN A 26 -1.068 -5.274 9.413 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.028 -3.991 10.815 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.595 -5.485 12.961 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -0.840 -3.916 13.162 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.570 -4.117 11.632 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.741 -5.499 12.357 1.00 0.00 H new ATOM 346 N ARG A 27 1.757 -6.286 11.102 1.00 0.00 N ATOM 347 CA ARG A 27 3.126 -6.751 11.413 1.00 0.00 C ATOM 348 C ARG A 27 4.205 -5.785 10.904 1.00 0.00 C ATOM 349 O ARG A 27 5.301 -5.745 11.463 1.00 0.00 O ATOM 350 CB ARG A 27 3.367 -8.170 10.854 1.00 0.00 C ATOM 351 CG ARG A 27 2.226 -9.183 11.049 1.00 0.00 C ATOM 352 CD ARG A 27 1.840 -9.401 12.517 1.00 0.00 C ATOM 353 NE ARG A 27 0.653 -10.265 12.609 1.00 0.00 N ATOM 354 CZ ARG A 27 0.189 -10.923 13.646 1.00 0.00 C ATOM 355 NH1 ARG A 27 0.766 -10.901 14.817 1.00 0.00 N ATOM 356 NH2 ARG A 27 -0.891 -11.627 13.493 1.00 0.00 N ATOM 0 H ARG A 27 1.386 -6.684 10.239 1.00 0.00 H new ATOM 0 HA ARG A 27 3.206 -6.781 12.500 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.572 -8.087 9.787 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.266 -8.573 11.321 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.350 -8.840 10.499 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.522 -10.138 10.614 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.672 -9.855 13.055 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.638 -8.442 12.993 1.00 0.00 H new ATOM 0 HE ARG A 27 0.116 -10.367 11.748 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.616 -10.355 14.956 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.366 -11.430 15.592 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.355 -11.658 12.585 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.275 -12.149 14.281 1.00 0.00 H new ATOM 370 N LEU A 28 3.900 -5.006 9.856 1.00 0.00 N ATOM 371 CA LEU A 28 4.796 -4.050 9.189 1.00 0.00 C ATOM 372 C LEU A 28 4.058 -2.691 9.055 1.00 0.00 C ATOM 373 O LEU A 28 2.830 -2.656 8.988 1.00 0.00 O ATOM 374 CB LEU A 28 5.213 -4.719 7.856 1.00 0.00 C ATOM 375 CG LEU A 28 6.567 -4.376 7.210 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.713 -2.912 6.866 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.756 -4.751 8.095 1.00 0.00 C ATOM 0 H LEU A 28 2.974 -5.027 9.429 1.00 0.00 H new ATOM 0 HA LEU A 28 5.707 -3.819 9.740 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.194 -5.797 8.015 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.438 -4.492 7.124 1.00 0.00 H new ATOM 0 HG LEU A 28 6.574 -4.970 6.296 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.690 -2.740 6.414 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.932 -2.624 6.162 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.622 -2.314 7.773 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.684 -4.486 7.589 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.691 -4.211 9.040 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.741 -5.824 8.289 1.00 0.00 H new ATOM 389 N SER A 29 4.781 -1.568 9.038 1.00 0.00 N ATOM 390 CA SER A 29 4.215 -0.205 8.915 1.00 0.00 C ATOM 391 C SER A 29 4.166 0.293 7.466 1.00 0.00 C ATOM 392 O SER A 29 4.980 -0.120 6.642 1.00 0.00 O ATOM 393 CB SER A 29 4.999 0.804 9.768 1.00 0.00 C ATOM 394 OG SER A 29 5.305 0.299 11.056 1.00 0.00 O ATOM 0 H SER A 29 5.798 -1.572 9.110 1.00 0.00 H new ATOM 0 HA SER A 29 3.191 -0.278 9.280 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.924 1.068 9.255 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.417 1.720 9.869 1.00 0.00 H new ATOM 0 HG SER A 29 5.805 0.974 11.562 1.00 0.00 H new ATOM 400 N ILE A 30 3.282 1.255 7.166 1.00 0.00 N ATOM 401 CA ILE A 30 3.210 1.955 5.866 1.00 0.00 C ATOM 402 C ILE A 30 4.583 2.547 5.496 1.00 0.00 C ATOM 403 O ILE A 30 5.128 2.247 4.437 1.00 0.00 O ATOM 404 CB ILE A 30 2.140 3.080 5.935 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.723 2.587 6.313 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.085 3.892 4.626 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.055 1.662 5.298 1.00 0.00 C ATOM 0 H ILE A 30 2.580 1.579 7.832 1.00 0.00 H new ATOM 0 HA ILE A 30 2.926 1.239 5.095 1.00 0.00 H new ATOM 0 HB ILE A 30 2.470 3.726 6.749 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.782 2.067 7.269 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.083 3.456 6.462 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.326 4.669 4.712 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.056 4.352 4.442 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.834 3.230 3.797 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.932 1.376 5.661 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.045 2.180 4.344 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.665 0.769 5.164 1.00 0.00 H new ATOM 419 N GLU A 31 5.176 3.346 6.392 1.00 0.00 N ATOM 420 CA GLU A 31 6.460 4.012 6.134 1.00 0.00 C ATOM 421 C GLU A 31 7.653 3.041 6.079 1.00 0.00 C ATOM 422 O GLU A 31 8.616 3.282 5.353 1.00 0.00 O ATOM 423 CB GLU A 31 6.696 5.135 7.161 1.00 0.00 C ATOM 424 CG GLU A 31 6.840 4.656 8.613 1.00 0.00 C ATOM 425 CD GLU A 31 7.013 5.857 9.562 1.00 0.00 C ATOM 426 OE1 GLU A 31 8.167 6.299 9.788 1.00 0.00 O ATOM 427 OE2 GLU A 31 5.998 6.369 10.094 1.00 0.00 O ATOM 0 H GLU A 31 4.783 3.549 7.311 1.00 0.00 H new ATOM 0 HA GLU A 31 6.393 4.450 5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.597 5.681 6.882 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.866 5.840 7.106 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.960 4.081 8.901 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.699 3.990 8.699 1.00 0.00 H new ATOM 434 N GLN A 32 7.573 1.904 6.785 1.00 0.00 N ATOM 435 CA GLN A 32 8.585 0.854 6.749 1.00 0.00 C ATOM 436 C GLN A 32 8.510 0.060 5.439 1.00 0.00 C ATOM 437 O GLN A 32 9.537 -0.175 4.801 1.00 0.00 O ATOM 438 CB GLN A 32 8.452 -0.053 7.980 1.00 0.00 C ATOM 439 CG GLN A 32 8.901 0.623 9.284 1.00 0.00 C ATOM 440 CD GLN A 32 9.076 -0.389 10.420 1.00 0.00 C ATOM 441 OE1 GLN A 32 10.158 -0.918 10.656 1.00 0.00 O ATOM 442 NE2 GLN A 32 8.037 -0.723 11.158 1.00 0.00 N ATOM 0 H GLN A 32 6.790 1.691 7.404 1.00 0.00 H new ATOM 0 HA GLN A 32 9.571 1.317 6.782 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.413 -0.367 8.081 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.044 -0.955 7.824 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.842 1.147 9.116 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.166 1.373 9.576 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.127 -0.297 10.981 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.142 -1.408 11.907 1.00 0.00 H new ATOM 451 N ALA A 33 7.309 -0.281 4.958 1.00 0.00 N ATOM 452 CA ALA A 33 7.135 -0.955 3.669 1.00 0.00 C ATOM 453 C ALA A 33 7.580 -0.066 2.485 1.00 0.00 C ATOM 454 O ALA A 33 8.021 -0.591 1.463 1.00 0.00 O ATOM 455 CB ALA A 33 5.676 -1.417 3.534 1.00 0.00 C ATOM 0 H ALA A 33 6.434 -0.098 5.450 1.00 0.00 H new ATOM 0 HA ALA A 33 7.783 -1.831 3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.541 -1.919 2.576 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.437 -2.107 4.343 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.014 -0.553 3.587 1.00 0.00 H new ATOM 461 N VAL A 34 7.549 1.263 2.633 1.00 0.00 N ATOM 462 CA VAL A 34 8.100 2.220 1.659 1.00 0.00 C ATOM 463 C VAL A 34 9.627 2.305 1.767 1.00 0.00 C ATOM 464 O VAL A 34 10.308 2.293 0.741 1.00 0.00 O ATOM 465 CB VAL A 34 7.429 3.599 1.825 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.054 4.684 0.940 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.939 3.527 1.469 1.00 0.00 C ATOM 0 H VAL A 34 7.133 1.715 3.447 1.00 0.00 H new ATOM 0 HA VAL A 34 7.876 1.862 0.654 1.00 0.00 H new ATOM 0 HB VAL A 34 7.576 3.865 2.872 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.537 5.630 1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.108 4.798 1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.962 4.397 -0.107 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.487 4.511 1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.827 3.205 0.434 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.442 2.814 2.126 1.00 0.00 H new ATOM 477 N THR A 35 10.198 2.350 2.979 1.00 0.00 N ATOM 478 CA THR A 35 11.658 2.494 3.148 1.00 0.00 C ATOM 479 C THR A 35 12.444 1.232 2.757 1.00 0.00 C ATOM 480 O THR A 35 13.580 1.318 2.277 1.00 0.00 O ATOM 481 CB THR A 35 12.032 3.020 4.551 1.00 0.00 C ATOM 482 OG1 THR A 35 13.207 3.799 4.461 1.00 0.00 O ATOM 483 CG2 THR A 35 12.281 1.944 5.610 1.00 0.00 C ATOM 0 H THR A 35 9.678 2.289 3.854 1.00 0.00 H new ATOM 0 HA THR A 35 11.969 3.258 2.435 1.00 0.00 H new ATOM 0 HB THR A 35 11.161 3.590 4.875 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.445 4.135 5.350 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.536 2.418 6.558 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.381 1.342 5.736 1.00 0.00 H new ATOM 0 HG23 THR A 35 13.104 1.304 5.292 1.00 0.00 H new ATOM 491 N LEU A 36 11.830 0.049 2.893 1.00 0.00 N ATOM 492 CA LEU A 36 12.390 -1.230 2.427 1.00 0.00 C ATOM 493 C LEU A 36 12.232 -1.446 0.905 1.00 0.00 C ATOM 494 O LEU A 36 12.997 -2.216 0.315 1.00 0.00 O ATOM 495 CB LEU A 36 11.757 -2.388 3.228 1.00 0.00 C ATOM 496 CG LEU A 36 12.018 -2.343 4.750 1.00 0.00 C ATOM 497 CD1 LEU A 36 11.352 -3.532 5.435 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.508 -2.338 5.092 1.00 0.00 C ATOM 0 H LEU A 36 10.917 -0.049 3.336 1.00 0.00 H new ATOM 0 HA LEU A 36 13.465 -1.205 2.607 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.680 -2.382 3.058 1.00 0.00 H new ATOM 0 HB3 LEU A 36 12.137 -3.332 2.836 1.00 0.00 H new ATOM 0 HG LEU A 36 11.590 -1.408 5.112 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.544 -3.488 6.507 1.00 0.00 H new ATOM 0 HD12 LEU A 36 10.277 -3.499 5.257 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.759 -4.459 5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.633 -2.306 6.174 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.974 -3.242 4.700 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.981 -1.463 4.646 1.00 0.00 H new ATOM 686 N ASP A 51 3.118 7.251 -5.909 1.00 0.00 N ATOM 687 CA ASP A 51 3.977 7.068 -4.739 1.00 0.00 C ATOM 688 C ASP A 51 3.592 5.859 -3.869 1.00 0.00 C ATOM 689 O ASP A 51 2.413 5.628 -3.580 1.00 0.00 O ATOM 690 CB ASP A 51 3.967 8.352 -3.901 1.00 0.00 C ATOM 691 CG ASP A 51 4.424 9.591 -4.689 1.00 0.00 C ATOM 692 OD1 ASP A 51 5.639 9.707 -4.971 1.00 0.00 O ATOM 693 OD2 ASP A 51 3.577 10.457 -5.013 1.00 0.00 O ATOM 0 HA ASP A 51 4.980 6.858 -5.110 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.960 8.522 -3.520 1.00 0.00 H new ATOM 0 HB3 ASP A 51 4.617 8.219 -3.036 1.00 0.00 H new ATOM 698 N ALA A 52 4.590 5.108 -3.394 1.00 0.00 N ATOM 699 CA ALA A 52 4.392 3.880 -2.617 1.00 0.00 C ATOM 700 C ALA A 52 3.634 4.113 -1.298 1.00 0.00 C ATOM 701 O ALA A 52 2.831 3.268 -0.901 1.00 0.00 O ATOM 702 CB ALA A 52 5.757 3.224 -2.387 1.00 0.00 C ATOM 0 H ALA A 52 5.573 5.339 -3.540 1.00 0.00 H new ATOM 0 HA ALA A 52 3.752 3.208 -3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.628 2.308 -1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.213 2.986 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.403 3.910 -1.839 1.00 0.00 H new ATOM 708 N LYS A 53 3.811 5.278 -0.654 1.00 0.00 N ATOM 709 CA LYS A 53 3.107 5.633 0.594 1.00 0.00 C ATOM 710 C LYS A 53 1.593 5.664 0.385 1.00 0.00 C ATOM 711 O LYS A 53 0.851 5.000 1.107 1.00 0.00 O ATOM 712 CB LYS A 53 3.669 6.963 1.136 1.00 0.00 C ATOM 713 CG LYS A 53 3.346 7.222 2.616 1.00 0.00 C ATOM 714 CD LYS A 53 1.927 7.757 2.903 1.00 0.00 C ATOM 715 CE LYS A 53 1.646 7.741 4.409 1.00 0.00 C ATOM 716 NZ LYS A 53 0.195 7.882 4.681 1.00 0.00 N ATOM 0 H LYS A 53 4.448 6.004 -0.983 1.00 0.00 H new ATOM 0 HA LYS A 53 3.285 4.866 1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.751 6.969 1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.271 7.784 0.539 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.483 6.292 3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.071 7.935 3.008 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.829 8.772 2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.189 7.147 2.382 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.012 6.809 4.841 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.191 8.552 4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.026 7.817 5.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.135 8.805 4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.325 7.123 4.196 1.00 0.00 H new ATOM 730 N GLU A 54 1.146 6.397 -0.631 1.00 0.00 N ATOM 731 CA GLU A 54 -0.267 6.497 -1.021 1.00 0.00 C ATOM 732 C GLU A 54 -0.854 5.124 -1.393 1.00 0.00 C ATOM 733 O GLU A 54 -1.962 4.788 -0.968 1.00 0.00 O ATOM 734 CB GLU A 54 -0.383 7.499 -2.186 1.00 0.00 C ATOM 735 CG GLU A 54 -1.813 7.815 -2.652 1.00 0.00 C ATOM 736 CD GLU A 54 -2.691 8.554 -1.620 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.182 9.086 -0.603 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.924 8.624 -1.854 1.00 0.00 O ATOM 0 H GLU A 54 1.765 6.952 -1.222 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.851 6.856 -0.174 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.097 8.431 -1.889 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.178 7.108 -3.035 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.758 8.419 -3.558 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.305 6.881 -2.922 1.00 0.00 H new ATOM 745 N ILE A 55 -0.094 4.299 -2.121 1.00 0.00 N ATOM 746 CA ILE A 55 -0.488 2.937 -2.515 1.00 0.00 C ATOM 747 C ILE A 55 -0.692 2.036 -1.286 1.00 0.00 C ATOM 748 O ILE A 55 -1.747 1.408 -1.154 1.00 0.00 O ATOM 749 CB ILE A 55 0.541 2.355 -3.509 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.545 3.147 -4.839 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.234 0.870 -3.783 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.846 2.981 -5.635 1.00 0.00 C ATOM 0 H ILE A 55 0.831 4.562 -2.461 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.451 2.982 -3.024 1.00 0.00 H new ATOM 0 HB ILE A 55 1.530 2.441 -3.058 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.294 2.819 -5.453 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.389 4.204 -4.626 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.966 0.471 -4.485 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.284 0.310 -2.849 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.765 0.778 -4.209 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.785 3.561 -6.556 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.686 3.336 -5.038 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.992 1.928 -5.878 1.00 0.00 H new ATOM 764 N LEU A 56 0.267 1.999 -0.347 1.00 0.00 N ATOM 765 CA LEU A 56 0.138 1.243 0.901 1.00 0.00 C ATOM 766 C LEU A 56 -1.004 1.768 1.784 1.00 0.00 C ATOM 767 O LEU A 56 -1.721 0.968 2.380 1.00 0.00 O ATOM 768 CB LEU A 56 1.468 1.248 1.681 1.00 0.00 C ATOM 769 CG LEU A 56 2.459 0.106 1.409 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.807 -1.278 1.446 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.199 0.259 0.091 1.00 0.00 C ATOM 0 H LEU A 56 1.154 2.495 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.109 0.217 0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.976 2.190 1.472 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.233 1.242 2.745 1.00 0.00 H new ATOM 0 HG LEU A 56 3.176 0.180 2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.560 -2.040 1.246 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.370 -1.448 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.026 -1.332 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.883 -0.579 -0.042 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.481 0.275 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.764 1.191 0.097 1.00 0.00 H new ATOM 783 N THR A 57 -1.211 3.085 1.843 1.00 0.00 N ATOM 784 CA THR A 57 -2.307 3.696 2.616 1.00 0.00 C ATOM 785 C THR A 57 -3.672 3.253 2.092 1.00 0.00 C ATOM 786 O THR A 57 -4.517 2.828 2.887 1.00 0.00 O ATOM 787 CB THR A 57 -2.192 5.233 2.623 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.969 5.634 3.195 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.278 5.899 3.470 1.00 0.00 C ATOM 0 H THR A 57 -0.625 3.764 1.357 1.00 0.00 H new ATOM 0 HA THR A 57 -2.217 3.347 3.645 1.00 0.00 H new ATOM 0 HB THR A 57 -2.284 5.536 1.580 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.240 5.463 2.562 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.150 6.981 3.440 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.259 5.638 3.074 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.199 5.553 4.501 1.00 0.00 H new ATOM 797 N ARG A 58 -3.881 3.257 0.766 1.00 0.00 N ATOM 798 CA ARG A 58 -5.138 2.790 0.149 1.00 0.00 C ATOM 799 C ARG A 58 -5.323 1.279 0.280 1.00 0.00 C ATOM 800 O ARG A 58 -6.430 0.832 0.586 1.00 0.00 O ATOM 801 CB ARG A 58 -5.203 3.217 -1.329 1.00 0.00 C ATOM 802 CG ARG A 58 -5.306 4.735 -1.516 1.00 0.00 C ATOM 803 CD ARG A 58 -5.353 5.074 -3.011 1.00 0.00 C ATOM 804 NE ARG A 58 -5.274 6.532 -3.217 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.638 7.230 -4.273 1.00 0.00 C ATOM 806 NH1 ARG A 58 -6.178 6.691 -5.330 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.431 8.510 -4.259 1.00 0.00 N ATOM 0 H ARG A 58 -3.188 3.582 0.092 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.958 3.261 0.692 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.314 2.854 -1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.062 2.740 -1.801 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.201 5.111 -1.020 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.452 5.227 -1.049 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.527 4.584 -3.526 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.275 4.689 -3.448 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.887 7.070 -2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.336 5.684 -5.365 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.442 7.276 -6.122 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.998 8.948 -3.446 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.701 9.079 -5.061 1.00 0.00 H new ATOM 821 N PHE A 59 -4.261 0.488 0.113 1.00 0.00 N ATOM 822 CA PHE A 59 -4.288 -0.968 0.291 1.00 0.00 C ATOM 823 C PHE A 59 -4.656 -1.358 1.727 1.00 0.00 C ATOM 824 O PHE A 59 -5.542 -2.195 1.932 1.00 0.00 O ATOM 825 CB PHE A 59 -2.925 -1.541 -0.128 1.00 0.00 C ATOM 826 CG PHE A 59 -2.721 -2.996 0.253 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.648 -3.977 -0.146 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.641 -3.353 1.086 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.501 -5.304 0.289 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.484 -4.687 1.498 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.413 -5.665 1.102 1.00 0.00 C ATOM 0 H PHE A 59 -3.344 0.845 -0.154 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.065 -1.395 -0.343 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.817 -1.441 -1.208 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.136 -0.943 0.328 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.474 -3.709 -0.788 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.935 -2.602 1.407 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.226 -6.049 -0.002 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.646 -4.962 2.121 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.291 -6.690 1.421 1.00 0.00 H new ATOM 841 N LYS A 60 -4.040 -0.717 2.731 1.00 0.00 N ATOM 842 CA LYS A 60 -4.284 -1.041 4.142 1.00 0.00 C ATOM 843 C LYS A 60 -5.679 -0.606 4.612 1.00 0.00 C ATOM 844 O LYS A 60 -6.326 -1.323 5.373 1.00 0.00 O ATOM 845 CB LYS A 60 -3.155 -0.485 5.022 1.00 0.00 C ATOM 846 CG LYS A 60 -3.210 -1.126 6.421 1.00 0.00 C ATOM 847 CD LYS A 60 -2.094 -0.643 7.349 1.00 0.00 C ATOM 848 CE LYS A 60 -2.225 -1.364 8.689 1.00 0.00 C ATOM 849 NZ LYS A 60 -1.170 -0.977 9.655 1.00 0.00 N ATOM 0 H LYS A 60 -3.365 0.034 2.589 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.275 -2.126 4.245 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.189 -0.687 4.559 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.248 0.598 5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.175 -0.904 6.877 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.146 -2.209 6.320 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.119 -0.845 6.905 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.162 0.435 7.492 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -3.203 -1.147 9.119 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -2.182 -2.440 8.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -1.317 -1.483 10.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.237 -1.224 9.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.214 0.048 9.825 1.00 0.00 H new ATOM 863 N ASP A 61 -6.173 0.523 4.102 1.00 0.00 N ATOM 864 CA ASP A 61 -7.539 1.019 4.344 1.00 0.00 C ATOM 865 C ASP A 61 -8.635 0.198 3.612 1.00 0.00 C ATOM 866 O ASP A 61 -9.822 0.335 3.913 1.00 0.00 O ATOM 867 CB ASP A 61 -7.592 2.496 3.927 1.00 0.00 C ATOM 868 CG ASP A 61 -8.918 3.182 4.300 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.241 3.270 5.511 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.623 3.684 3.389 1.00 0.00 O ATOM 0 H ASP A 61 -5.627 1.135 3.495 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.758 0.906 5.406 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.768 3.030 4.400 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.443 2.569 2.850 1.00 0.00 H new ATOM 875 N GLY A 62 -8.256 -0.660 2.655 1.00 0.00 N ATOM 876 CA GLY A 62 -9.176 -1.470 1.847 1.00 0.00 C ATOM 877 C GLY A 62 -9.818 -0.728 0.663 1.00 0.00 C ATOM 878 O GLY A 62 -10.751 -1.249 0.046 1.00 0.00 O ATOM 0 H GLY A 62 -7.276 -0.813 2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.635 -2.336 1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.968 -1.848 2.493 1.00 0.00 H new ATOM 882 N GLY A 63 -9.327 0.468 0.323 1.00 0.00 N ATOM 883 CA GLY A 63 -9.695 1.222 -0.882 1.00 0.00 C ATOM 884 C GLY A 63 -9.004 0.716 -2.164 1.00 0.00 C ATOM 885 O GLY A 63 -9.366 1.134 -3.265 1.00 0.00 O ATOM 0 H GLY A 63 -8.639 0.955 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.775 1.169 -1.017 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.443 2.272 -0.734 1.00 0.00 H new ATOM 889 N LEU A 64 -8.024 -0.185 -2.023 1.00 0.00 N ATOM 890 CA LEU A 64 -7.230 -0.786 -3.098 1.00 0.00 C ATOM 891 C LEU A 64 -7.048 -2.299 -2.843 1.00 0.00 C ATOM 892 O LEU A 64 -6.790 -2.714 -1.711 1.00 0.00 O ATOM 893 CB LEU A 64 -5.877 -0.046 -3.141 1.00 0.00 C ATOM 894 CG LEU A 64 -4.992 -0.307 -4.365 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.558 0.390 -5.599 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.593 0.256 -4.128 1.00 0.00 C ATOM 0 H LEU A 64 -7.750 -0.533 -1.104 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.731 -0.687 -4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -6.072 1.025 -3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.312 -0.316 -2.248 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.958 -1.385 -4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.915 0.192 -6.456 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.560 0.013 -5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.604 1.464 -5.421 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.971 0.066 -5.003 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.658 1.330 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.150 -0.226 -3.256 1.00 0.00 H new ATOM 908 N ASP A 65 -7.164 -3.131 -3.882 1.00 0.00 N ATOM 909 CA ASP A 65 -6.900 -4.582 -3.807 1.00 0.00 C ATOM 910 C ASP A 65 -5.393 -4.900 -3.834 1.00 0.00 C ATOM 911 O ASP A 65 -4.594 -4.123 -4.360 1.00 0.00 O ATOM 912 CB ASP A 65 -7.638 -5.327 -4.932 1.00 0.00 C ATOM 913 CG ASP A 65 -9.133 -4.966 -5.006 1.00 0.00 C ATOM 914 OD1 ASP A 65 -9.926 -5.498 -4.195 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.525 -4.156 -5.882 1.00 0.00 O ATOM 0 H ASP A 65 -7.446 -2.819 -4.811 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.283 -4.932 -2.848 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.165 -5.095 -5.886 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.535 -6.401 -4.778 1.00 0.00 H new ATOM 920 N ARG A 66 -4.980 -6.066 -3.310 1.00 0.00 N ATOM 921 CA ARG A 66 -3.556 -6.460 -3.260 1.00 0.00 C ATOM 922 C ARG A 66 -2.939 -6.625 -4.650 1.00 0.00 C ATOM 923 O ARG A 66 -1.797 -6.228 -4.863 1.00 0.00 O ATOM 924 CB ARG A 66 -3.385 -7.724 -2.395 1.00 0.00 C ATOM 925 CG ARG A 66 -1.951 -7.832 -1.846 1.00 0.00 C ATOM 926 CD ARG A 66 -1.819 -8.851 -0.701 1.00 0.00 C ATOM 927 NE ARG A 66 -1.791 -10.247 -1.171 1.00 0.00 N ATOM 928 CZ ARG A 66 -2.782 -11.116 -1.234 1.00 0.00 C ATOM 929 NH1 ARG A 66 -4.021 -10.822 -0.950 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.499 -12.329 -1.587 1.00 0.00 N ATOM 0 H ARG A 66 -5.614 -6.758 -2.912 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.004 -5.646 -2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.094 -7.700 -1.567 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -3.618 -8.608 -2.988 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.279 -8.115 -2.656 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.629 -6.853 -1.492 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -0.907 -8.644 -0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -2.653 -8.723 -0.010 1.00 0.00 H new ATOM 0 HE ARG A 66 -0.884 -10.587 -1.490 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -4.267 -9.875 -0.660 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.744 -11.539 -1.018 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -1.536 -12.585 -1.805 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.239 -13.029 -1.647 1.00 0.00 H new ATOM 944 N ALA A 67 -3.712 -7.125 -5.617 1.00 0.00 N ATOM 945 CA ALA A 67 -3.305 -7.215 -7.021 1.00 0.00 C ATOM 946 C ALA A 67 -3.071 -5.833 -7.665 1.00 0.00 C ATOM 947 O ALA A 67 -2.095 -5.636 -8.394 1.00 0.00 O ATOM 948 CB ALA A 67 -4.384 -8.009 -7.774 1.00 0.00 C ATOM 0 H ALA A 67 -4.651 -7.484 -5.444 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.344 -7.726 -7.080 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.107 -8.092 -8.825 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.471 -9.006 -7.341 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.340 -7.493 -7.690 1.00 0.00 H new ATOM 954 N ALA A 68 -3.919 -4.847 -7.348 1.00 0.00 N ATOM 955 CA ALA A 68 -3.758 -3.467 -7.805 1.00 0.00 C ATOM 956 C ALA A 68 -2.579 -2.771 -7.097 1.00 0.00 C ATOM 957 O ALA A 68 -1.820 -2.048 -7.742 1.00 0.00 O ATOM 958 CB ALA A 68 -5.080 -2.725 -7.587 1.00 0.00 C ATOM 0 H ALA A 68 -4.742 -4.989 -6.762 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.516 -3.458 -8.868 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.978 -1.693 -7.923 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.870 -3.215 -8.156 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.334 -2.738 -6.527 1.00 0.00 H new ATOM 964 N ALA A 69 -2.358 -3.047 -5.805 1.00 0.00 N ATOM 965 CA ALA A 69 -1.198 -2.555 -5.072 1.00 0.00 C ATOM 966 C ALA A 69 0.117 -3.066 -5.688 1.00 0.00 C ATOM 967 O ALA A 69 1.016 -2.269 -5.949 1.00 0.00 O ATOM 968 CB ALA A 69 -1.335 -2.941 -3.593 1.00 0.00 C ATOM 0 H ALA A 69 -2.985 -3.621 -5.242 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.162 -1.468 -5.144 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.470 -2.575 -3.040 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.242 -2.496 -3.183 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.391 -4.026 -3.504 1.00 0.00 H new ATOM 974 N GLN A 70 0.200 -4.360 -6.028 1.00 0.00 N ATOM 975 CA GLN A 70 1.350 -4.919 -6.748 1.00 0.00 C ATOM 976 C GLN A 70 1.568 -4.260 -8.118 1.00 0.00 C ATOM 977 O GLN A 70 2.707 -3.921 -8.445 1.00 0.00 O ATOM 978 CB GLN A 70 1.191 -6.436 -6.933 1.00 0.00 C ATOM 979 CG GLN A 70 1.358 -7.194 -5.612 1.00 0.00 C ATOM 980 CD GLN A 70 1.386 -8.708 -5.779 1.00 0.00 C ATOM 981 OE1 GLN A 70 1.176 -9.274 -6.843 1.00 0.00 O ATOM 982 NE2 GLN A 70 1.666 -9.425 -4.712 1.00 0.00 N ATOM 0 H GLN A 70 -0.525 -5.045 -5.812 1.00 0.00 H new ATOM 0 HA GLN A 70 2.226 -4.711 -6.134 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.208 -6.649 -7.352 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.928 -6.793 -7.652 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.282 -6.872 -5.132 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.541 -6.925 -4.942 1.00 0.00 H new ATOM 0 HE21 GLN A 70 1.843 -8.964 -3.820 1.00 0.00 H new ATOM 0 HE22 GLN A 70 1.706 -10.442 -4.777 1.00 0.00 H new ATOM 991 N ALA A 71 0.504 -4.030 -8.892 1.00 0.00 N ATOM 992 CA ALA A 71 0.590 -3.359 -10.191 1.00 0.00 C ATOM 993 C ALA A 71 1.198 -1.951 -10.069 1.00 0.00 C ATOM 994 O ALA A 71 2.198 -1.646 -10.719 1.00 0.00 O ATOM 995 CB ALA A 71 -0.808 -3.316 -10.825 1.00 0.00 C ATOM 0 H ALA A 71 -0.444 -4.305 -8.634 1.00 0.00 H new ATOM 0 HA ALA A 71 1.260 -3.926 -10.837 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.753 -2.818 -11.793 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -1.178 -4.332 -10.960 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.487 -2.767 -10.172 1.00 0.00 H new ATOM 1001 N LEU A 72 0.634 -1.116 -9.188 1.00 0.00 N ATOM 1002 CA LEU A 72 1.051 0.269 -8.974 1.00 0.00 C ATOM 1003 C LEU A 72 2.481 0.363 -8.391 1.00 0.00 C ATOM 1004 O LEU A 72 3.263 1.214 -8.825 1.00 0.00 O ATOM 1005 CB LEU A 72 0.001 0.938 -8.072 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.305 1.431 -8.736 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.831 0.642 -9.937 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.435 1.442 -7.709 1.00 0.00 C ATOM 0 H LEU A 72 -0.144 -1.395 -8.591 1.00 0.00 H new ATOM 0 HA LEU A 72 1.102 0.795 -9.927 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.268 0.230 -7.288 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.472 1.791 -7.584 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.021 2.414 -9.113 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.751 1.101 -10.299 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.085 0.649 -10.732 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -2.032 -0.386 -9.637 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.353 1.790 -8.182 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.586 0.434 -7.323 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.174 2.110 -6.888 1.00 0.00 H new ATOM 1020 N LEU A 73 2.872 -0.539 -7.481 1.00 0.00 N ATOM 1021 CA LEU A 73 4.246 -0.618 -6.947 1.00 0.00 C ATOM 1022 C LEU A 73 5.271 -1.085 -8.000 1.00 0.00 C ATOM 1023 O LEU A 73 6.411 -0.613 -8.005 1.00 0.00 O ATOM 1024 CB LEU A 73 4.282 -1.548 -5.719 1.00 0.00 C ATOM 1025 CG LEU A 73 3.570 -1.002 -4.467 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.589 -2.059 -3.364 1.00 0.00 C ATOM 1027 CD2 LEU A 73 4.210 0.274 -3.921 1.00 0.00 C ATOM 0 H LEU A 73 2.243 -1.240 -7.090 1.00 0.00 H new ATOM 0 HA LEU A 73 4.533 0.392 -6.654 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.827 -2.501 -5.990 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.323 -1.752 -5.467 1.00 0.00 H new ATOM 0 HG LEU A 73 2.551 -0.761 -4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 73 3.085 -1.671 -2.479 1.00 0.00 H new ATOM 0 HD12 LEU A 73 3.075 -2.956 -3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.621 -2.306 -3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.662 0.607 -3.040 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.247 0.074 -3.650 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.178 1.052 -4.684 1.00 0.00 H new ATOM 1039 N ALA A 74 4.866 -1.978 -8.909 1.00 0.00 N ATOM 1040 CA ALA A 74 5.692 -2.488 -10.008 1.00 0.00 C ATOM 1041 C ALA A 74 5.781 -1.547 -11.235 1.00 0.00 C ATOM 1042 O ALA A 74 6.414 -1.890 -12.241 1.00 0.00 O ATOM 1043 CB ALA A 74 5.180 -3.881 -10.393 1.00 0.00 C ATOM 0 H ALA A 74 3.927 -2.377 -8.900 1.00 0.00 H new ATOM 0 HA ALA A 74 6.719 -2.545 -9.649 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.783 -4.277 -11.210 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.253 -4.546 -9.533 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.140 -3.811 -10.710 1.00 0.00 H new ATOM 1049 N GLY A 75 5.153 -0.366 -11.189 1.00 0.00 N ATOM 1050 CA GLY A 75 5.149 0.612 -12.284 1.00 0.00 C ATOM 1051 C GLY A 75 4.244 0.223 -13.462 1.00 0.00 C ATOM 1052 O GLY A 75 4.590 0.452 -14.625 1.00 0.00 O ATOM 0 H GLY A 75 4.623 -0.057 -10.374 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.827 1.578 -11.894 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.168 0.739 -12.648 1.00 0.00 H new