USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=5 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 26 ASN : amide:sc= 0.866 K(o=2,f=-4.6!) USER MOD Set 1.2: A 60 LYS NZ :NH3+ 180:sc= 1.16 (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 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.349 K(o=0.35,f=-3.8!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 149:sc= 1.29 (180deg=0.882) USER MOD Single : A 57 THR OG1 : rot 73:sc= 0.959 USER MOD Single : A 70 GLN : amide:sc= 0.294 K(o=0.29,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.612 -9.818 -7.721 1.00 0.00 N ATOM 142 CA GLN A 13 5.248 -10.040 -7.211 1.00 0.00 C ATOM 143 C GLN A 13 5.208 -10.939 -5.963 1.00 0.00 C ATOM 144 O GLN A 13 4.313 -10.783 -5.132 1.00 0.00 O ATOM 145 CB GLN A 13 4.345 -10.597 -8.333 1.00 0.00 C ATOM 146 CG GLN A 13 4.731 -12.003 -8.826 1.00 0.00 C ATOM 147 CD GLN A 13 3.807 -12.489 -9.946 1.00 0.00 C ATOM 148 OE1 GLN A 13 4.119 -12.404 -11.129 1.00 0.00 O ATOM 149 NE2 GLN A 13 2.636 -12.999 -9.626 1.00 0.00 N ATOM 0 HA GLN A 13 4.864 -9.071 -6.892 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.316 -10.622 -7.975 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.372 -9.909 -9.178 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.761 -11.992 -9.184 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.691 -12.704 -7.992 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.364 -13.076 -8.646 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.001 -13.317 -10.358 1.00 0.00 H new ATOM 158 N ALA A 14 6.193 -11.835 -5.813 1.00 0.00 N ATOM 159 CA ALA A 14 6.294 -12.767 -4.686 1.00 0.00 C ATOM 160 C ALA A 14 6.816 -12.104 -3.393 1.00 0.00 C ATOM 161 O ALA A 14 6.314 -12.389 -2.307 1.00 0.00 O ATOM 162 CB ALA A 14 7.177 -13.943 -5.118 1.00 0.00 C ATOM 0 H ALA A 14 6.955 -11.933 -6.484 1.00 0.00 H new ATOM 0 HA ALA A 14 5.294 -13.119 -4.434 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.268 -14.652 -4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.726 -14.440 -5.977 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.166 -13.575 -5.390 1.00 0.00 H new ATOM 168 N ASP A 15 7.775 -11.180 -3.509 1.00 0.00 N ATOM 169 CA ASP A 15 8.247 -10.358 -2.381 1.00 0.00 C ATOM 170 C ASP A 15 7.281 -9.231 -2.017 1.00 0.00 C ATOM 171 O ASP A 15 7.129 -8.897 -0.838 1.00 0.00 O ATOM 172 CB ASP A 15 9.670 -9.837 -2.626 1.00 0.00 C ATOM 173 CG ASP A 15 10.684 -10.963 -2.893 1.00 0.00 C ATOM 174 OD1 ASP A 15 10.930 -11.792 -1.980 1.00 0.00 O ATOM 175 OD2 ASP A 15 11.258 -11.023 -4.007 1.00 0.00 O ATOM 0 H ASP A 15 8.250 -10.978 -4.389 1.00 0.00 H new ATOM 0 HA ASP A 15 8.279 -11.015 -1.512 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.660 -9.155 -3.476 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.995 -9.261 -1.759 1.00 0.00 H new ATOM 180 N LEU A 16 6.564 -8.705 -3.012 1.00 0.00 N ATOM 181 CA LEU A 16 5.456 -7.773 -2.798 1.00 0.00 C ATOM 182 C LEU A 16 4.315 -8.443 -2.028 1.00 0.00 C ATOM 183 O LEU A 16 3.862 -7.895 -1.030 1.00 0.00 O ATOM 184 CB LEU A 16 4.954 -7.222 -4.142 1.00 0.00 C ATOM 185 CG LEU A 16 5.912 -6.222 -4.804 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.511 -6.005 -6.260 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.882 -4.878 -4.085 1.00 0.00 C ATOM 0 H LEU A 16 6.737 -8.915 -3.995 1.00 0.00 H new ATOM 0 HA LEU A 16 5.822 -6.941 -2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.786 -8.055 -4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.990 -6.738 -3.987 1.00 0.00 H new ATOM 0 HG LEU A 16 6.919 -6.635 -4.747 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.195 -5.294 -6.724 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.556 -6.954 -6.795 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.495 -5.612 -6.303 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.570 -4.188 -4.574 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.872 -4.469 -4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.183 -5.014 -3.046 1.00 0.00 H new ATOM 199 N ASP A 17 3.871 -9.639 -2.428 1.00 0.00 N ATOM 200 CA ASP A 17 2.791 -10.357 -1.735 1.00 0.00 C ATOM 201 C ASP A 17 3.118 -10.617 -0.247 1.00 0.00 C ATOM 202 O ASP A 17 2.251 -10.457 0.612 1.00 0.00 O ATOM 203 CB ASP A 17 2.547 -11.688 -2.453 1.00 0.00 C ATOM 204 CG ASP A 17 1.371 -12.469 -1.837 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.202 -12.122 -2.149 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.603 -13.430 -1.066 1.00 0.00 O ATOM 0 H ASP A 17 4.246 -10.136 -3.236 1.00 0.00 H new ATOM 0 HA ASP A 17 1.897 -9.734 -1.761 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.344 -11.499 -3.507 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.450 -12.296 -2.406 1.00 0.00 H new ATOM 211 N ALA A 18 4.374 -10.942 0.071 1.00 0.00 N ATOM 212 CA ALA A 18 4.840 -11.131 1.448 1.00 0.00 C ATOM 213 C ALA A 18 4.858 -9.809 2.243 1.00 0.00 C ATOM 214 O ALA A 18 4.349 -9.742 3.364 1.00 0.00 O ATOM 215 CB ALA A 18 6.228 -11.787 1.406 1.00 0.00 C ATOM 0 H ALA A 18 5.104 -11.083 -0.628 1.00 0.00 H new ATOM 0 HA ALA A 18 4.143 -11.783 1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.591 -11.936 2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.160 -12.750 0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.919 -11.141 0.865 1.00 0.00 H new ATOM 221 N LEU A 19 5.398 -8.742 1.645 1.00 0.00 N ATOM 222 CA LEU A 19 5.469 -7.390 2.217 1.00 0.00 C ATOM 223 C LEU A 19 4.072 -6.796 2.478 1.00 0.00 C ATOM 224 O LEU A 19 3.828 -6.228 3.542 1.00 0.00 O ATOM 225 CB LEU A 19 6.355 -6.562 1.270 1.00 0.00 C ATOM 226 CG LEU A 19 6.551 -5.076 1.635 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.930 -4.607 1.164 1.00 0.00 C ATOM 228 CD2 LEU A 19 5.505 -4.191 0.952 1.00 0.00 C ATOM 0 H LEU A 19 5.813 -8.796 0.715 1.00 0.00 H new ATOM 0 HA LEU A 19 5.920 -7.395 3.209 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.336 -7.034 1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.926 -6.614 0.269 1.00 0.00 H new ATOM 0 HG LEU A 19 6.452 -4.990 2.717 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.065 -3.557 1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.703 -5.203 1.650 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.005 -4.726 0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.671 -3.150 1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.590 -4.296 -0.130 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.508 -4.496 1.269 1.00 0.00 H new ATOM 240 N LEU A 20 3.138 -6.995 1.540 1.00 0.00 N ATOM 241 CA LEU A 20 1.728 -6.591 1.615 1.00 0.00 C ATOM 242 C LEU A 20 0.951 -7.419 2.650 1.00 0.00 C ATOM 243 O LEU A 20 0.216 -6.853 3.459 1.00 0.00 O ATOM 244 CB LEU A 20 1.108 -6.741 0.214 1.00 0.00 C ATOM 245 CG LEU A 20 1.642 -5.721 -0.811 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.338 -6.161 -2.246 1.00 0.00 C ATOM 247 CD2 LEU A 20 0.986 -4.357 -0.605 1.00 0.00 C ATOM 0 H LEU A 20 3.356 -7.467 0.662 1.00 0.00 H new ATOM 0 HA LEU A 20 1.669 -5.553 1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.302 -7.748 -0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.026 -6.633 0.291 1.00 0.00 H new ATOM 0 HG LEU A 20 2.720 -5.659 -0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.728 -5.420 -2.944 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.810 -7.125 -2.439 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.260 -6.252 -2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.376 -3.651 -1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.093 -4.450 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.206 -3.995 0.400 1.00 0.00 H new ATOM 259 N SER A 21 1.134 -8.740 2.690 1.00 0.00 N ATOM 260 CA SER A 21 0.507 -9.609 3.699 1.00 0.00 C ATOM 261 C SER A 21 0.910 -9.220 5.133 1.00 0.00 C ATOM 262 O SER A 21 0.077 -9.252 6.045 1.00 0.00 O ATOM 263 CB SER A 21 0.877 -11.067 3.399 1.00 0.00 C ATOM 264 OG SER A 21 0.212 -11.953 4.291 1.00 0.00 O ATOM 0 H SER A 21 1.721 -9.242 2.024 1.00 0.00 H new ATOM 0 HA SER A 21 -0.574 -9.484 3.640 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.609 -11.310 2.371 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.956 -11.198 3.487 1.00 0.00 H new ATOM 0 HG SER A 21 0.461 -12.877 4.081 1.00 0.00 H new ATOM 270 N ALA A 22 2.155 -8.765 5.335 1.00 0.00 N ATOM 271 CA ALA A 22 2.646 -8.349 6.649 1.00 0.00 C ATOM 272 C ALA A 22 2.062 -6.998 7.103 1.00 0.00 C ATOM 273 O ALA A 22 1.786 -6.823 8.289 1.00 0.00 O ATOM 274 CB ALA A 22 4.179 -8.342 6.604 1.00 0.00 C ATOM 0 H ALA A 22 2.846 -8.677 4.590 1.00 0.00 H new ATOM 0 HA ALA A 22 2.307 -9.060 7.402 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.570 -8.035 7.574 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.541 -9.343 6.368 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.517 -7.644 5.838 1.00 0.00 H new ATOM 280 N VAL A 23 1.800 -6.052 6.192 1.00 0.00 N ATOM 281 CA VAL A 23 1.149 -4.765 6.549 1.00 0.00 C ATOM 282 C VAL A 23 -0.373 -4.895 6.687 1.00 0.00 C ATOM 283 O VAL A 23 -0.968 -4.268 7.563 1.00 0.00 O ATOM 284 CB VAL A 23 1.577 -3.632 5.594 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.265 -3.931 4.141 1.00 0.00 C ATOM 286 CG2 VAL A 23 0.942 -2.277 5.923 1.00 0.00 C ATOM 0 H VAL A 23 2.025 -6.144 5.201 1.00 0.00 H new ATOM 0 HA VAL A 23 1.506 -4.486 7.541 1.00 0.00 H new ATOM 0 HB VAL A 23 2.655 -3.575 5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.590 -3.096 3.520 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.789 -4.836 3.835 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.191 -4.076 4.022 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.289 -1.530 5.210 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.143 -2.359 5.863 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.227 -1.977 6.931 1.00 0.00 H new ATOM 296 N ARG A 24 -0.997 -5.798 5.914 1.00 0.00 N ATOM 297 CA ARG A 24 -2.429 -6.133 6.031 1.00 0.00 C ATOM 298 C ARG A 24 -2.782 -6.811 7.360 1.00 0.00 C ATOM 299 O ARG A 24 -3.907 -6.651 7.837 1.00 0.00 O ATOM 300 CB ARG A 24 -2.826 -6.989 4.814 1.00 0.00 C ATOM 301 CG ARG A 24 -4.306 -7.413 4.760 1.00 0.00 C ATOM 302 CD ARG A 24 -5.277 -6.222 4.775 1.00 0.00 C ATOM 303 NE ARG A 24 -6.678 -6.666 4.886 1.00 0.00 N ATOM 304 CZ ARG A 24 -7.322 -7.004 5.989 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.759 -7.005 7.164 1.00 0.00 N ATOM 306 NH2 ARG A 24 -8.579 -7.348 5.930 1.00 0.00 N ATOM 0 H ARG A 24 -0.518 -6.323 5.182 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.007 -5.209 6.034 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.592 -6.432 3.907 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.208 -7.887 4.805 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.476 -8.001 3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.523 -8.061 5.609 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.035 -5.565 5.611 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.151 -5.637 3.864 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.208 -6.718 4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.780 -6.737 7.260 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.298 -7.274 7.987 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.064 -7.356 5.033 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.077 -7.609 6.781 1.00 0.00 H new ATOM 320 N ASP A 25 -1.825 -7.510 7.974 1.00 0.00 N ATOM 321 CA ASP A 25 -1.942 -8.102 9.322 1.00 0.00 C ATOM 322 C ASP A 25 -1.325 -7.215 10.436 1.00 0.00 C ATOM 323 O ASP A 25 -1.141 -7.655 11.576 1.00 0.00 O ATOM 324 CB ASP A 25 -1.345 -9.525 9.298 1.00 0.00 C ATOM 325 CG ASP A 25 -1.794 -10.402 10.481 1.00 0.00 C ATOM 326 OD1 ASP A 25 -2.947 -10.279 10.956 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.000 -11.277 10.903 1.00 0.00 O ATOM 0 H ASP A 25 -0.919 -7.689 7.541 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.999 -8.164 9.580 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.629 -10.014 8.366 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.257 -9.454 9.302 1.00 0.00 H new ATOM 332 N ASN A 26 -0.997 -5.956 10.115 1.00 0.00 N ATOM 333 CA ASN A 26 -0.442 -4.936 11.015 1.00 0.00 C ATOM 334 C ASN A 26 0.909 -5.301 11.682 1.00 0.00 C ATOM 335 O ASN A 26 1.249 -4.806 12.762 1.00 0.00 O ATOM 336 CB ASN A 26 -1.550 -4.465 11.984 1.00 0.00 C ATOM 337 CG ASN A 26 -1.229 -3.136 12.653 1.00 0.00 C ATOM 338 OD1 ASN A 26 -0.936 -2.143 11.994 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.275 -3.066 13.965 1.00 0.00 N ATOM 0 H ASN A 26 -1.119 -5.602 9.166 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.137 -4.083 10.408 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.488 -4.373 11.437 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.701 -5.225 12.751 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.067 -2.186 14.436 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.519 -3.892 14.512 1.00 0.00 H new ATOM 346 N ARG A 27 1.710 -6.157 11.029 1.00 0.00 N ATOM 347 CA ARG A 27 3.082 -6.525 11.440 1.00 0.00 C ATOM 348 C ARG A 27 4.161 -5.621 10.829 1.00 0.00 C ATOM 349 O ARG A 27 5.260 -5.527 11.379 1.00 0.00 O ATOM 350 CB ARG A 27 3.357 -8.004 11.122 1.00 0.00 C ATOM 351 CG ARG A 27 2.320 -8.931 11.766 1.00 0.00 C ATOM 352 CD ARG A 27 2.785 -10.379 11.693 1.00 0.00 C ATOM 353 NE ARG A 27 1.649 -11.299 11.870 1.00 0.00 N ATOM 354 CZ ARG A 27 1.585 -12.412 12.572 1.00 0.00 C ATOM 355 NH1 ARG A 27 2.593 -12.892 13.244 1.00 0.00 N ATOM 356 NH2 ARG A 27 0.456 -13.058 12.595 1.00 0.00 N ATOM 0 H ARG A 27 1.416 -6.629 10.174 1.00 0.00 H new ATOM 0 HA ARG A 27 3.138 -6.374 12.518 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.353 -8.150 10.042 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.353 -8.272 11.476 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.163 -8.645 12.806 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.362 -8.824 11.258 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.264 -10.565 10.731 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.534 -10.565 12.463 1.00 0.00 H new ATOM 0 HE ARG A 27 0.793 -11.038 11.381 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.487 -12.401 13.243 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.488 -13.759 13.771 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.347 -12.699 12.079 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.374 -13.923 13.129 1.00 0.00 H new ATOM 370 N LEU A 28 3.848 -4.965 9.709 1.00 0.00 N ATOM 371 CA LEU A 28 4.728 -4.084 8.938 1.00 0.00 C ATOM 372 C LEU A 28 4.070 -2.693 8.808 1.00 0.00 C ATOM 373 O LEU A 28 2.850 -2.610 8.639 1.00 0.00 O ATOM 374 CB LEU A 28 4.958 -4.801 7.587 1.00 0.00 C ATOM 375 CG LEU A 28 6.234 -4.509 6.785 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.414 -3.045 6.462 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.496 -4.970 7.511 1.00 0.00 C ATOM 0 H LEU A 28 2.920 -5.039 9.292 1.00 0.00 H new ATOM 0 HA LEU A 28 5.693 -3.903 9.412 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.930 -5.874 7.777 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.108 -4.569 6.945 1.00 0.00 H new ATOM 0 HG LEU A 28 6.099 -5.072 5.861 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.334 -2.908 5.894 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.568 -2.696 5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.470 -2.472 7.388 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.370 -4.741 6.902 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.575 -4.454 8.468 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.445 -6.045 7.682 1.00 0.00 H new ATOM 389 N SER A 29 4.842 -1.610 8.918 1.00 0.00 N ATOM 390 CA SER A 29 4.340 -0.219 8.842 1.00 0.00 C ATOM 391 C SER A 29 4.319 0.348 7.409 1.00 0.00 C ATOM 392 O SER A 29 5.063 -0.105 6.543 1.00 0.00 O ATOM 393 CB SER A 29 5.143 0.704 9.770 1.00 0.00 C ATOM 394 OG SER A 29 5.039 0.265 11.117 1.00 0.00 O ATOM 0 H SER A 29 5.850 -1.666 9.065 1.00 0.00 H new ATOM 0 HA SER A 29 3.303 -0.255 9.177 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.189 0.716 9.465 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.774 1.726 9.685 1.00 0.00 H new ATOM 0 HG SER A 29 5.557 0.862 11.696 1.00 0.00 H new ATOM 400 N ILE A 30 3.504 1.384 7.154 1.00 0.00 N ATOM 401 CA ILE A 30 3.421 2.069 5.843 1.00 0.00 C ATOM 402 C ILE A 30 4.799 2.606 5.410 1.00 0.00 C ATOM 403 O ILE A 30 5.255 2.312 4.310 1.00 0.00 O ATOM 404 CB ILE A 30 2.391 3.226 5.915 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.969 2.776 6.325 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.338 4.006 4.594 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.249 1.869 5.323 1.00 0.00 C ATOM 0 H ILE A 30 2.876 1.777 7.855 1.00 0.00 H new ATOM 0 HA ILE A 30 3.093 1.344 5.098 1.00 0.00 H new ATOM 0 HB ILE A 30 2.749 3.881 6.709 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.033 2.254 7.280 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.359 3.664 6.488 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.607 4.810 4.676 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.320 4.428 4.381 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.049 3.334 3.786 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.738 1.613 5.708 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.143 2.390 4.371 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.828 0.958 5.175 1.00 0.00 H new ATOM 419 N GLU A 31 5.501 3.334 6.283 1.00 0.00 N ATOM 420 CA GLU A 31 6.829 3.904 5.983 1.00 0.00 C ATOM 421 C GLU A 31 7.896 2.819 5.754 1.00 0.00 C ATOM 422 O GLU A 31 8.761 2.955 4.883 1.00 0.00 O ATOM 423 CB GLU A 31 7.282 4.816 7.139 1.00 0.00 C ATOM 424 CG GLU A 31 6.449 6.095 7.311 1.00 0.00 C ATOM 425 CD GLU A 31 6.634 7.081 6.147 1.00 0.00 C ATOM 426 OE1 GLU A 31 7.772 7.564 5.917 1.00 0.00 O ATOM 427 OE2 GLU A 31 5.629 7.412 5.469 1.00 0.00 O ATOM 0 H GLU A 31 5.168 3.549 7.223 1.00 0.00 H new ATOM 0 HA GLU A 31 6.729 4.476 5.061 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.246 4.247 8.068 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.323 5.096 6.977 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.395 5.830 7.394 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.729 6.584 8.244 1.00 0.00 H new ATOM 434 N GLN A 32 7.809 1.706 6.494 1.00 0.00 N ATOM 435 CA GLN A 32 8.697 0.549 6.351 1.00 0.00 C ATOM 436 C GLN A 32 8.466 -0.155 5.003 1.00 0.00 C ATOM 437 O GLN A 32 9.417 -0.433 4.275 1.00 0.00 O ATOM 438 CB GLN A 32 8.446 -0.409 7.517 1.00 0.00 C ATOM 439 CG GLN A 32 8.908 0.095 8.893 1.00 0.00 C ATOM 440 CD GLN A 32 8.569 -0.885 10.018 1.00 0.00 C ATOM 441 OE1 GLN A 32 7.741 -1.782 9.886 1.00 0.00 O ATOM 442 NE2 GLN A 32 9.179 -0.750 11.175 1.00 0.00 N ATOM 0 H GLN A 32 7.105 1.584 7.222 1.00 0.00 H new ATOM 0 HA GLN A 32 9.735 0.881 6.370 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.378 -0.623 7.567 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.950 -1.352 7.306 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.985 0.262 8.873 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.440 1.057 9.100 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.870 -0.011 11.304 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.961 -1.384 11.943 1.00 0.00 H new ATOM 451 N ALA A 33 7.207 -0.372 4.609 1.00 0.00 N ATOM 452 CA ALA A 33 6.859 -0.976 3.323 1.00 0.00 C ATOM 453 C ALA A 33 7.298 -0.113 2.117 1.00 0.00 C ATOM 454 O ALA A 33 7.569 -0.659 1.045 1.00 0.00 O ATOM 455 CB ALA A 33 5.354 -1.269 3.326 1.00 0.00 C ATOM 0 H ALA A 33 6.396 -0.131 5.179 1.00 0.00 H new ATOM 0 HA ALA A 33 7.409 -1.909 3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.069 -1.721 2.376 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.119 -1.956 4.139 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.803 -0.339 3.465 1.00 0.00 H new ATOM 461 N VAL A 34 7.447 1.211 2.293 1.00 0.00 N ATOM 462 CA VAL A 34 8.023 2.119 1.287 1.00 0.00 C ATOM 463 C VAL A 34 9.556 2.030 1.261 1.00 0.00 C ATOM 464 O VAL A 34 10.145 1.953 0.181 1.00 0.00 O ATOM 465 CB VAL A 34 7.531 3.558 1.532 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.195 4.582 0.597 1.00 0.00 C ATOM 467 CG2 VAL A 34 6.016 3.666 1.311 1.00 0.00 C ATOM 0 H VAL A 34 7.167 1.687 3.150 1.00 0.00 H new ATOM 0 HA VAL A 34 7.679 1.809 0.300 1.00 0.00 H new ATOM 0 HB VAL A 34 7.798 3.782 2.565 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.810 5.578 0.816 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.274 4.569 0.750 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.973 4.326 -0.439 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.694 4.692 1.490 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.777 3.385 0.285 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.499 2.998 2.000 1.00 0.00 H new ATOM 477 N THR A 35 10.231 1.986 2.420 1.00 0.00 N ATOM 478 CA THR A 35 11.709 1.919 2.464 1.00 0.00 C ATOM 479 C THR A 35 12.256 0.563 2.003 1.00 0.00 C ATOM 480 O THR A 35 13.314 0.504 1.373 1.00 0.00 O ATOM 481 CB THR A 35 12.268 2.361 3.833 1.00 0.00 C ATOM 482 OG1 THR A 35 13.535 2.964 3.654 1.00 0.00 O ATOM 483 CG2 THR A 35 12.450 1.253 4.872 1.00 0.00 C ATOM 0 H THR A 35 9.785 1.995 3.337 1.00 0.00 H new ATOM 0 HA THR A 35 12.075 2.643 1.736 1.00 0.00 H new ATOM 0 HB THR A 35 11.509 3.040 4.222 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.889 3.246 4.523 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.848 1.680 5.793 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.488 0.783 5.076 1.00 0.00 H new ATOM 0 HG23 THR A 35 13.145 0.505 4.489 1.00 0.00 H new ATOM 491 N LEU A 36 11.498 -0.519 2.209 1.00 0.00 N ATOM 492 CA LEU A 36 11.829 -1.869 1.731 1.00 0.00 C ATOM 493 C LEU A 36 11.511 -2.085 0.234 1.00 0.00 C ATOM 494 O LEU A 36 12.075 -2.993 -0.381 1.00 0.00 O ATOM 495 CB LEU A 36 11.121 -2.915 2.611 1.00 0.00 C ATOM 496 CG LEU A 36 11.556 -2.917 4.088 1.00 0.00 C ATOM 497 CD1 LEU A 36 10.803 -4.027 4.825 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.059 -3.122 4.273 1.00 0.00 C ATOM 0 H LEU A 36 10.618 -0.482 2.724 1.00 0.00 H new ATOM 0 HA LEU A 36 12.909 -1.989 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.046 -2.741 2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.303 -3.905 2.192 1.00 0.00 H new ATOM 0 HG LEU A 36 11.317 -1.935 4.496 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.104 -4.037 5.873 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.730 -3.846 4.757 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.038 -4.990 4.371 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.299 -3.113 5.336 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.351 -4.080 3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.600 -2.319 3.772 1.00 0.00 H new ATOM 686 N ASP A 51 2.609 7.192 -5.896 1.00 0.00 N ATOM 687 CA ASP A 51 3.553 7.185 -4.771 1.00 0.00 C ATOM 688 C ASP A 51 3.308 5.983 -3.852 1.00 0.00 C ATOM 689 O ASP A 51 2.169 5.717 -3.460 1.00 0.00 O ATOM 690 CB ASP A 51 3.480 8.502 -3.979 1.00 0.00 C ATOM 691 CG ASP A 51 3.660 9.761 -4.845 1.00 0.00 C ATOM 692 OD1 ASP A 51 4.822 10.187 -5.053 1.00 0.00 O ATOM 693 OD2 ASP A 51 2.644 10.356 -5.284 1.00 0.00 O ATOM 0 HA ASP A 51 4.558 7.094 -5.183 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.517 8.557 -3.472 1.00 0.00 H new ATOM 0 HB3 ASP A 51 4.248 8.492 -3.205 1.00 0.00 H new ATOM 698 N ALA A 52 4.367 5.255 -3.482 1.00 0.00 N ATOM 699 CA ALA A 52 4.257 4.004 -2.728 1.00 0.00 C ATOM 700 C ALA A 52 3.569 4.176 -1.359 1.00 0.00 C ATOM 701 O ALA A 52 2.821 3.295 -0.937 1.00 0.00 O ATOM 702 CB ALA A 52 5.661 3.403 -2.589 1.00 0.00 C ATOM 0 H ALA A 52 5.328 5.519 -3.699 1.00 0.00 H new ATOM 0 HA ALA A 52 3.610 3.322 -3.279 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.603 2.469 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.073 3.208 -3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.306 4.104 -2.059 1.00 0.00 H new ATOM 708 N LYS A 53 3.751 5.331 -0.706 1.00 0.00 N ATOM 709 CA LYS A 53 3.124 5.665 0.587 1.00 0.00 C ATOM 710 C LYS A 53 1.597 5.709 0.463 1.00 0.00 C ATOM 711 O LYS A 53 0.886 5.049 1.218 1.00 0.00 O ATOM 712 CB LYS A 53 3.725 7.000 1.087 1.00 0.00 C ATOM 713 CG LYS A 53 3.632 7.213 2.602 1.00 0.00 C ATOM 714 CD LYS A 53 2.258 7.662 3.122 1.00 0.00 C ATOM 715 CE LYS A 53 2.207 7.724 4.654 1.00 0.00 C ATOM 716 NZ LYS A 53 3.176 8.694 5.218 1.00 0.00 N ATOM 0 H LYS A 53 4.348 6.076 -1.065 1.00 0.00 H new ATOM 0 HA LYS A 53 3.337 4.891 1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.773 7.045 0.790 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.216 7.823 0.586 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.903 6.282 3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.373 7.958 2.893 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.020 8.644 2.713 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.493 6.973 2.763 1.00 0.00 H new ATOM 0 HE2 LYS A 53 1.200 7.997 4.970 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.411 6.734 5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 2.795 9.093 6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.075 8.211 5.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 3.339 9.460 4.534 1.00 0.00 H new ATOM 730 N GLU A 54 1.110 6.450 -0.522 1.00 0.00 N ATOM 731 CA GLU A 54 -0.316 6.549 -0.869 1.00 0.00 C ATOM 732 C GLU A 54 -0.893 5.180 -1.278 1.00 0.00 C ATOM 733 O GLU A 54 -1.971 4.802 -0.810 1.00 0.00 O ATOM 734 CB GLU A 54 -0.478 7.599 -1.989 1.00 0.00 C ATOM 735 CG GLU A 54 -1.917 7.840 -2.474 1.00 0.00 C ATOM 736 CD GLU A 54 -2.857 8.513 -1.447 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.408 8.980 -0.373 1.00 0.00 O ATOM 738 OE2 GLU A 54 -4.076 8.588 -1.742 1.00 0.00 O ATOM 0 H GLU A 54 1.706 7.018 -1.124 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.883 6.868 0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.070 8.546 -1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.126 7.290 -2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.882 8.460 -3.370 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.350 6.883 -2.765 1.00 0.00 H new ATOM 745 N ILE A 55 -0.158 4.397 -2.081 1.00 0.00 N ATOM 746 CA ILE A 55 -0.557 3.046 -2.520 1.00 0.00 C ATOM 747 C ILE A 55 -0.720 2.104 -1.314 1.00 0.00 C ATOM 748 O ILE A 55 -1.764 1.453 -1.184 1.00 0.00 O ATOM 749 CB ILE A 55 0.460 2.504 -3.552 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.416 3.315 -4.870 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.185 1.020 -3.860 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.701 3.187 -5.707 1.00 0.00 C ATOM 0 H ILE A 55 0.747 4.687 -2.452 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.529 3.101 -3.010 1.00 0.00 H new ATOM 0 HB ILE A 55 1.452 2.606 -3.111 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.433 2.980 -5.466 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.246 4.366 -4.636 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.911 0.659 -4.588 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.269 0.436 -2.943 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.820 0.913 -4.267 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.603 3.780 -6.617 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.550 3.549 -5.128 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.861 2.142 -5.971 1.00 0.00 H new ATOM 764 N LEU A 56 0.250 2.089 -0.386 1.00 0.00 N ATOM 765 CA LEU A 56 0.168 1.315 0.856 1.00 0.00 C ATOM 766 C LEU A 56 -0.986 1.779 1.750 1.00 0.00 C ATOM 767 O LEU A 56 -1.659 0.943 2.350 1.00 0.00 O ATOM 768 CB LEU A 56 1.499 1.389 1.639 1.00 0.00 C ATOM 769 CG LEU A 56 2.479 0.220 1.478 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.815 -1.144 1.666 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.183 0.231 0.134 1.00 0.00 C ATOM 0 H LEU A 56 1.117 2.618 -0.480 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.024 0.281 0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.014 2.303 1.343 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.262 1.486 2.698 1.00 0.00 H new ATOM 0 HG LEU A 56 3.213 0.368 2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.559 -1.931 1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.387 -1.206 2.667 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.025 -1.269 0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.865 -0.617 0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.444 0.161 -0.664 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.747 1.158 0.026 1.00 0.00 H new ATOM 783 N THR A 57 -1.233 3.090 1.840 1.00 0.00 N ATOM 784 CA THR A 57 -2.318 3.664 2.651 1.00 0.00 C ATOM 785 C THR A 57 -3.687 3.205 2.134 1.00 0.00 C ATOM 786 O THR A 57 -4.502 2.719 2.922 1.00 0.00 O ATOM 787 CB THR A 57 -2.227 5.198 2.699 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.994 5.584 3.263 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.309 5.826 3.572 1.00 0.00 C ATOM 0 H THR A 57 -0.681 3.792 1.347 1.00 0.00 H new ATOM 0 HA THR A 57 -2.204 3.297 3.671 1.00 0.00 H new ATOM 0 HB THR A 57 -2.343 5.539 1.670 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.273 5.415 2.621 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.196 6.910 3.569 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.291 5.563 3.180 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.214 5.455 4.592 1.00 0.00 H new ATOM 797 N ARG A 58 -3.925 3.267 0.815 1.00 0.00 N ATOM 798 CA ARG A 58 -5.177 2.786 0.195 1.00 0.00 C ATOM 799 C ARG A 58 -5.343 1.270 0.331 1.00 0.00 C ATOM 800 O ARG A 58 -6.450 0.811 0.616 1.00 0.00 O ATOM 801 CB ARG A 58 -5.238 3.193 -1.284 1.00 0.00 C ATOM 802 CG ARG A 58 -5.320 4.709 -1.494 1.00 0.00 C ATOM 803 CD ARG A 58 -5.360 5.031 -2.996 1.00 0.00 C ATOM 804 NE ARG A 58 -5.287 6.486 -3.206 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.611 7.183 -4.271 1.00 0.00 C ATOM 806 NH1 ARG A 58 -6.093 6.638 -5.353 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.433 8.471 -4.247 1.00 0.00 N ATOM 0 H ARG A 58 -3.258 3.651 0.146 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.001 3.257 0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.355 2.810 -1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.105 2.722 -1.748 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.210 5.104 -1.005 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.461 5.195 -1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.529 4.541 -3.503 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.277 4.638 -3.435 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.937 7.027 -2.416 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.233 5.629 -5.397 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.330 7.221 -6.156 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.050 8.917 -3.414 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.677 9.035 -5.061 1.00 0.00 H new ATOM 821 N PHE A 59 -4.265 0.494 0.178 1.00 0.00 N ATOM 822 CA PHE A 59 -4.284 -0.953 0.381 1.00 0.00 C ATOM 823 C PHE A 59 -4.624 -1.321 1.832 1.00 0.00 C ATOM 824 O PHE A 59 -5.516 -2.138 2.058 1.00 0.00 O ATOM 825 CB PHE A 59 -2.939 -1.543 -0.067 1.00 0.00 C ATOM 826 CG PHE A 59 -2.814 -3.013 0.265 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.646 -3.947 -0.376 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.936 -3.436 1.275 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.614 -5.298 0.015 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.889 -4.791 1.643 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.736 -5.723 1.027 1.00 0.00 C ATOM 0 H PHE A 59 -3.351 0.857 -0.092 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.076 -1.387 -0.229 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.825 -1.405 -1.142 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.128 -0.995 0.412 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.309 -3.628 -1.167 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.296 -2.720 1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.267 -6.012 -0.465 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.196 -5.117 2.405 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.714 -6.760 1.328 1.00 0.00 H new ATOM 841 N LYS A 60 -3.978 -0.686 2.819 1.00 0.00 N ATOM 842 CA LYS A 60 -4.207 -0.983 4.244 1.00 0.00 C ATOM 843 C LYS A 60 -5.615 -0.578 4.717 1.00 0.00 C ATOM 844 O LYS A 60 -6.226 -1.294 5.512 1.00 0.00 O ATOM 845 CB LYS A 60 -3.093 -0.361 5.107 1.00 0.00 C ATOM 846 CG LYS A 60 -3.076 -0.987 6.515 1.00 0.00 C ATOM 847 CD LYS A 60 -1.986 -0.370 7.403 1.00 0.00 C ATOM 848 CE LYS A 60 -1.916 -1.123 8.738 1.00 0.00 C ATOM 849 NZ LYS A 60 -0.846 -0.593 9.619 1.00 0.00 N ATOM 0 H LYS A 60 -3.285 0.045 2.656 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.162 -2.065 4.368 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.127 -0.512 4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.246 0.715 5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.049 -0.848 6.986 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.912 -2.061 6.433 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.022 -0.418 6.897 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.201 0.684 7.580 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.876 -1.047 9.248 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.739 -2.182 8.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.833 -1.129 10.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.074 -0.688 9.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.028 0.411 9.822 1.00 0.00 H new ATOM 863 N ASP A 61 -6.160 0.517 4.178 1.00 0.00 N ATOM 864 CA ASP A 61 -7.551 0.954 4.406 1.00 0.00 C ATOM 865 C ASP A 61 -8.612 0.173 3.599 1.00 0.00 C ATOM 866 O ASP A 61 -9.813 0.405 3.771 1.00 0.00 O ATOM 867 CB ASP A 61 -7.684 2.473 4.180 1.00 0.00 C ATOM 868 CG ASP A 61 -6.817 3.361 5.097 1.00 0.00 C ATOM 869 OD1 ASP A 61 -6.262 2.884 6.120 1.00 0.00 O ATOM 870 OD2 ASP A 61 -6.752 4.588 4.829 1.00 0.00 O ATOM 0 H ASP A 61 -5.641 1.140 3.559 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.766 0.721 5.449 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.427 2.692 3.144 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -8.729 2.752 4.316 1.00 0.00 H new ATOM 875 N GLY A 62 -8.202 -0.765 2.736 1.00 0.00 N ATOM 876 CA GLY A 62 -9.096 -1.602 1.923 1.00 0.00 C ATOM 877 C GLY A 62 -9.718 -0.916 0.701 1.00 0.00 C ATOM 878 O GLY A 62 -10.611 -1.483 0.070 1.00 0.00 O ATOM 0 H GLY A 62 -7.215 -0.969 2.579 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.538 -2.474 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.901 -1.968 2.560 1.00 0.00 H new ATOM 882 N GLY A 63 -9.259 0.293 0.353 1.00 0.00 N ATOM 883 CA GLY A 63 -9.663 1.040 -0.850 1.00 0.00 C ATOM 884 C GLY A 63 -8.962 0.585 -2.138 1.00 0.00 C ATOM 885 O GLY A 63 -9.351 0.996 -3.233 1.00 0.00 O ATOM 0 H GLY A 63 -8.574 0.796 0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.740 0.940 -0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.458 2.099 -0.693 1.00 0.00 H new ATOM 889 N LEU A 64 -7.947 -0.277 -2.017 1.00 0.00 N ATOM 890 CA LEU A 64 -7.161 -0.852 -3.113 1.00 0.00 C ATOM 891 C LEU A 64 -7.033 -2.378 -2.939 1.00 0.00 C ATOM 892 O LEU A 64 -6.803 -2.857 -1.826 1.00 0.00 O ATOM 893 CB LEU A 64 -5.786 -0.152 -3.127 1.00 0.00 C ATOM 894 CG LEU A 64 -4.955 -0.346 -4.405 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.547 0.453 -5.562 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.530 0.153 -4.186 1.00 0.00 C ATOM 0 H LEU A 64 -7.636 -0.610 -1.104 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.654 -0.690 -4.071 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.941 0.916 -2.974 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.205 -0.514 -2.279 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.961 -1.410 -4.641 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.943 0.301 -6.456 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.567 0.118 -5.752 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.555 1.512 -5.306 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.950 0.011 -5.098 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.551 1.213 -3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.069 -0.407 -3.372 1.00 0.00 H new ATOM 908 N ASP A 65 -7.158 -3.148 -4.029 1.00 0.00 N ATOM 909 CA ASP A 65 -6.941 -4.605 -4.038 1.00 0.00 C ATOM 910 C ASP A 65 -5.447 -4.966 -4.055 1.00 0.00 C ATOM 911 O ASP A 65 -4.624 -4.199 -4.564 1.00 0.00 O ATOM 912 CB ASP A 65 -7.674 -5.255 -5.226 1.00 0.00 C ATOM 913 CG ASP A 65 -9.135 -4.802 -5.358 1.00 0.00 C ATOM 914 OD1 ASP A 65 -10.000 -5.331 -4.616 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.435 -3.924 -6.205 1.00 0.00 O ATOM 0 H ASP A 65 -7.416 -2.773 -4.942 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.357 -5.001 -3.112 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.142 -5.016 -6.147 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.645 -6.339 -5.113 1.00 0.00 H new ATOM 920 N ARG A 66 -5.073 -6.149 -3.547 1.00 0.00 N ATOM 921 CA ARG A 66 -3.661 -6.567 -3.463 1.00 0.00 C ATOM 922 C ARG A 66 -3.011 -6.712 -4.841 1.00 0.00 C ATOM 923 O ARG A 66 -1.866 -6.305 -5.012 1.00 0.00 O ATOM 924 CB ARG A 66 -3.526 -7.844 -2.615 1.00 0.00 C ATOM 925 CG ARG A 66 -2.113 -7.964 -2.008 1.00 0.00 C ATOM 926 CD ARG A 66 -2.015 -9.051 -0.926 1.00 0.00 C ATOM 927 NE ARG A 66 -1.941 -10.414 -1.486 1.00 0.00 N ATOM 928 CZ ARG A 66 -2.897 -11.306 -1.648 1.00 0.00 C ATOM 929 NH1 ARG A 66 -4.152 -11.077 -1.374 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.574 -12.480 -2.092 1.00 0.00 N ATOM 0 H ARG A 66 -5.731 -6.839 -3.185 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.110 -5.773 -2.960 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.268 -7.834 -1.817 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -3.735 -8.718 -3.233 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.400 -8.184 -2.802 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.825 -7.004 -1.578 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -1.133 -8.867 -0.313 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -2.881 -8.981 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 66 -1.014 -10.709 -1.793 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -4.437 -10.167 -1.013 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.848 -11.808 -1.521 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -1.600 -12.694 -2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.294 -13.190 -2.227 1.00 0.00 H new ATOM 944 N ALA A 67 -3.760 -7.180 -5.838 1.00 0.00 N ATOM 945 CA ALA A 67 -3.318 -7.255 -7.232 1.00 0.00 C ATOM 946 C ALA A 67 -2.980 -5.867 -7.824 1.00 0.00 C ATOM 947 O ALA A 67 -1.950 -5.699 -8.487 1.00 0.00 O ATOM 948 CB ALA A 67 -4.432 -7.932 -8.042 1.00 0.00 C ATOM 0 H ALA A 67 -4.710 -7.525 -5.698 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.396 -7.834 -7.279 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.131 -8.002 -9.087 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.612 -8.932 -7.648 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.346 -7.343 -7.967 1.00 0.00 H new ATOM 954 N ALA A 68 -3.799 -4.850 -7.527 1.00 0.00 N ATOM 955 CA ALA A 68 -3.552 -3.468 -7.936 1.00 0.00 C ATOM 956 C ALA A 68 -2.381 -2.851 -7.157 1.00 0.00 C ATOM 957 O ALA A 68 -1.546 -2.166 -7.750 1.00 0.00 O ATOM 958 CB ALA A 68 -4.844 -2.658 -7.773 1.00 0.00 C ATOM 0 H ALA A 68 -4.659 -4.968 -6.991 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.259 -3.450 -8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.667 -1.626 -8.076 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.626 -3.091 -8.397 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.158 -2.681 -6.730 1.00 0.00 H new ATOM 964 N ALA A 69 -2.254 -3.141 -5.854 1.00 0.00 N ATOM 965 CA ALA A 69 -1.113 -2.715 -5.051 1.00 0.00 C ATOM 966 C ALA A 69 0.213 -3.274 -5.613 1.00 0.00 C ATOM 967 O ALA A 69 1.145 -2.506 -5.838 1.00 0.00 O ATOM 968 CB ALA A 69 -1.345 -3.115 -3.588 1.00 0.00 C ATOM 0 H ALA A 69 -2.945 -3.679 -5.332 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.024 -1.630 -5.098 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.494 -2.798 -2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.251 -2.634 -3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.455 -4.197 -3.520 1.00 0.00 H new ATOM 974 N GLN A 70 0.283 -4.577 -5.933 1.00 0.00 N ATOM 975 CA GLN A 70 1.469 -5.197 -6.542 1.00 0.00 C ATOM 976 C GLN A 70 1.826 -4.534 -7.884 1.00 0.00 C ATOM 977 O GLN A 70 2.994 -4.225 -8.119 1.00 0.00 O ATOM 978 CB GLN A 70 1.252 -6.705 -6.758 1.00 0.00 C ATOM 979 CG GLN A 70 1.181 -7.516 -5.456 1.00 0.00 C ATOM 980 CD GLN A 70 0.657 -8.931 -5.704 1.00 0.00 C ATOM 981 OE1 GLN A 70 -0.522 -9.156 -5.951 1.00 0.00 O ATOM 982 NE2 GLN A 70 1.488 -9.957 -5.665 1.00 0.00 N ATOM 0 H GLN A 70 -0.484 -5.231 -5.776 1.00 0.00 H new ATOM 0 HA GLN A 70 2.298 -5.049 -5.849 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.328 -6.853 -7.317 1.00 0.00 H new ATOM 0 HB3 GLN A 70 2.063 -7.094 -7.373 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.172 -7.568 -5.004 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.532 -7.006 -4.744 1.00 0.00 H new ATOM 0 HE21 GLN A 70 2.476 -9.806 -5.462 1.00 0.00 H new ATOM 0 HE22 GLN A 70 1.142 -10.901 -5.838 1.00 0.00 H new ATOM 991 N ALA A 71 0.835 -4.260 -8.742 1.00 0.00 N ATOM 992 CA ALA A 71 1.043 -3.591 -10.032 1.00 0.00 C ATOM 993 C ALA A 71 1.645 -2.183 -9.867 1.00 0.00 C ATOM 994 O ALA A 71 2.713 -1.879 -10.413 1.00 0.00 O ATOM 995 CB ALA A 71 -0.296 -3.555 -10.783 1.00 0.00 C ATOM 0 H ALA A 71 -0.140 -4.498 -8.559 1.00 0.00 H new ATOM 0 HA ALA A 71 1.772 -4.155 -10.614 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.160 -3.061 -11.745 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.650 -4.573 -10.945 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.029 -3.005 -10.193 1.00 0.00 H new ATOM 1001 N LEU A 72 0.989 -1.342 -9.060 1.00 0.00 N ATOM 1002 CA LEU A 72 1.345 0.061 -8.839 1.00 0.00 C ATOM 1003 C LEU A 72 2.679 0.216 -8.083 1.00 0.00 C ATOM 1004 O LEU A 72 3.456 1.113 -8.405 1.00 0.00 O ATOM 1005 CB LEU A 72 0.170 0.728 -8.097 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.021 1.193 -8.965 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.396 0.315 -10.155 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.277 1.307 -8.102 1.00 0.00 C ATOM 0 H LEU A 72 0.169 -1.630 -8.526 1.00 0.00 H new ATOM 0 HA LEU A 72 1.508 0.556 -9.796 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.205 0.026 -7.352 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.555 1.592 -7.556 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.670 2.140 -9.374 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.246 0.754 -10.678 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.548 0.244 -10.836 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.663 -0.681 -9.802 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.114 1.635 -8.719 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.508 0.335 -7.665 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.107 2.032 -7.306 1.00 0.00 H new ATOM 1020 N LEU A 73 2.998 -0.691 -7.150 1.00 0.00 N ATOM 1021 CA LEU A 73 4.296 -0.732 -6.460 1.00 0.00 C ATOM 1022 C LEU A 73 5.440 -1.193 -7.379 1.00 0.00 C ATOM 1023 O LEU A 73 6.559 -0.688 -7.271 1.00 0.00 O ATOM 1024 CB LEU A 73 4.206 -1.658 -5.233 1.00 0.00 C ATOM 1025 CG LEU A 73 3.351 -1.095 -4.083 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.139 -2.159 -3.008 1.00 0.00 C ATOM 1027 CD2 LEU A 73 3.960 0.133 -3.416 1.00 0.00 C ATOM 0 H LEU A 73 2.356 -1.425 -6.849 1.00 0.00 H new ATOM 0 HA LEU A 73 4.526 0.286 -6.145 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.791 -2.617 -5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.213 -1.851 -4.862 1.00 0.00 H new ATOM 0 HG LEU A 73 2.407 -0.798 -4.539 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.533 -1.746 -2.202 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.628 -3.018 -3.442 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.105 -2.473 -2.612 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.304 0.475 -2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.935 -0.124 -3.001 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.077 0.927 -4.153 1.00 0.00 H new ATOM 1039 N ALA A 74 5.163 -2.097 -8.324 1.00 0.00 N ATOM 1040 CA ALA A 74 6.090 -2.470 -9.399 1.00 0.00 C ATOM 1041 C ALA A 74 6.181 -1.426 -10.541 1.00 0.00 C ATOM 1042 O ALA A 74 6.930 -1.622 -11.501 1.00 0.00 O ATOM 1043 CB ALA A 74 5.702 -3.860 -9.919 1.00 0.00 C ATOM 0 H ALA A 74 4.275 -2.598 -8.365 1.00 0.00 H new ATOM 0 HA ALA A 74 7.096 -2.496 -8.981 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.382 -4.152 -10.719 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.766 -4.583 -9.106 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.682 -3.834 -10.302 1.00 0.00 H new ATOM 1049 N GLY A 75 5.435 -0.314 -10.456 1.00 0.00 N ATOM 1050 CA GLY A 75 5.484 0.800 -11.413 1.00 0.00 C ATOM 1051 C GLY A 75 4.755 0.552 -12.746 1.00 0.00 C ATOM 1052 O GLY A 75 5.083 1.197 -13.749 1.00 0.00 O ATOM 0 H GLY A 75 4.765 -0.162 -9.702 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.053 1.683 -10.941 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.528 1.030 -11.626 1.00 0.00 H new