USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.44) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.067 USER MOD Single : A 40 THR OG1 : rot -58:sc= 0.715 USER MOD Single : A 46 LYS NZ :NH3+ 154:sc= -0.0106 (180deg=-0.397) USER MOD Single : A 47 HIS : no HD1:sc= -1.17 X(o=-1.2,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.969 1.318 -2.347 1.00 0.74 N ATOM 181 CA SER A 13 5.143 -0.130 -2.660 1.00 0.21 C ATOM 182 C SER A 13 4.886 -0.378 -4.179 1.00 0.41 C ATOM 183 O SER A 13 3.782 -0.170 -4.642 1.00 0.47 O ATOM 184 CB SER A 13 4.120 -0.926 -1.849 1.00 0.56 C ATOM 185 OG SER A 13 4.381 -2.279 -2.192 1.00 0.82 O ATOM 0 HA SER A 13 6.158 -0.441 -2.411 1.00 0.21 H new ATOM 0 HB2 SER A 13 4.240 -0.756 -0.779 1.00 0.56 H new ATOM 0 HB3 SER A 13 3.100 -0.640 -2.104 1.00 0.56 H new ATOM 0 HG SER A 13 3.762 -2.864 -1.708 1.00 0.82 H new ATOM 191 N PRO A 14 5.901 -0.818 -4.939 1.00 0.58 N ATOM 192 CA PRO A 14 5.708 -1.062 -6.378 1.00 0.75 C ATOM 193 C PRO A 14 4.635 -2.133 -6.605 1.00 0.80 C ATOM 194 O PRO A 14 4.274 -2.425 -7.729 1.00 1.32 O ATOM 195 CB PRO A 14 7.066 -1.545 -6.899 1.00 0.89 C ATOM 196 CG PRO A 14 8.054 -1.548 -5.696 1.00 0.83 C ATOM 197 CD PRO A 14 7.268 -1.100 -4.450 1.00 0.64 C ATOM 0 HA PRO A 14 5.372 -0.164 -6.896 1.00 0.75 H new ATOM 0 HB2 PRO A 14 6.979 -2.544 -7.327 1.00 0.89 H new ATOM 0 HB3 PRO A 14 7.428 -0.889 -7.691 1.00 0.89 H new ATOM 0 HG2 PRO A 14 8.474 -2.543 -5.547 1.00 0.83 H new ATOM 0 HG3 PRO A 14 8.890 -0.874 -5.885 1.00 0.83 H new ATOM 0 HD2 PRO A 14 7.261 -1.878 -3.687 1.00 0.64 H new ATOM 0 HD3 PRO A 14 7.716 -0.215 -3.998 1.00 0.64 H new ATOM 205 N ALA A 15 4.148 -2.694 -5.532 1.00 0.35 N ATOM 206 CA ALA A 15 3.097 -3.745 -5.665 1.00 0.39 C ATOM 207 C ALA A 15 1.709 -3.125 -5.477 1.00 0.21 C ATOM 208 O ALA A 15 0.708 -3.717 -5.829 1.00 0.27 O ATOM 209 CB ALA A 15 3.326 -4.818 -4.601 1.00 0.51 C ATOM 0 H ALA A 15 4.429 -2.473 -4.577 1.00 0.35 H new ATOM 0 HA ALA A 15 3.154 -4.190 -6.658 1.00 0.39 H new ATOM 0 HB1 ALA A 15 2.562 -5.590 -4.692 1.00 0.51 H new ATOM 0 HB2 ALA A 15 4.311 -5.264 -4.740 1.00 0.51 H new ATOM 0 HB3 ALA A 15 3.269 -4.366 -3.611 1.00 0.51 H new ATOM 215 N ILE A 16 1.680 -1.943 -4.922 1.00 0.16 N ATOM 216 CA ILE A 16 0.367 -1.268 -4.702 1.00 0.17 C ATOM 217 C ILE A 16 -0.452 -1.272 -5.998 1.00 0.33 C ATOM 218 O ILE A 16 -1.666 -1.223 -5.967 1.00 0.40 O ATOM 219 CB ILE A 16 0.615 0.176 -4.262 1.00 0.33 C ATOM 220 CG1 ILE A 16 -0.664 0.736 -3.634 1.00 0.46 C ATOM 221 CG2 ILE A 16 0.990 1.019 -5.481 1.00 0.46 C ATOM 222 CD1 ILE A 16 -0.435 2.199 -3.248 1.00 0.67 C ATOM 0 H ILE A 16 2.499 -1.419 -4.614 1.00 0.16 H new ATOM 0 HA ILE A 16 -0.188 -1.803 -3.931 1.00 0.17 H new ATOM 0 HB ILE A 16 1.426 0.205 -3.534 1.00 0.33 H new ATOM 0 HG12 ILE A 16 -1.493 0.658 -4.337 1.00 0.46 H new ATOM 0 HG13 ILE A 16 -0.937 0.153 -2.754 1.00 0.46 H new ATOM 0 HG21 ILE A 16 1.167 2.049 -5.171 1.00 0.46 H new ATOM 0 HG22 ILE A 16 1.894 0.617 -5.937 1.00 0.46 H new ATOM 0 HG23 ILE A 16 0.176 0.994 -6.205 1.00 0.46 H new ATOM 0 HD11 ILE A 16 -1.343 2.603 -2.800 1.00 0.67 H new ATOM 0 HD12 ILE A 16 0.383 2.262 -2.530 1.00 0.67 H new ATOM 0 HD13 ILE A 16 -0.182 2.775 -4.138 1.00 0.67 H new ATOM 234 N ARG A 17 0.230 -1.333 -7.108 1.00 0.42 N ATOM 235 CA ARG A 17 -0.493 -1.340 -8.413 1.00 0.60 C ATOM 236 C ARG A 17 -0.982 -2.756 -8.740 1.00 0.63 C ATOM 237 O ARG A 17 -2.102 -2.943 -9.174 1.00 0.72 O ATOM 238 CB ARG A 17 0.453 -0.860 -9.512 1.00 0.69 C ATOM 239 CG ARG A 17 0.610 0.658 -9.409 1.00 0.66 C ATOM 240 CD ARG A 17 -0.344 1.328 -10.399 1.00 1.20 C ATOM 241 NE ARG A 17 -0.542 2.749 -9.995 1.00 1.42 N ATOM 242 CZ ARG A 17 -0.753 3.653 -10.913 1.00 1.98 C ATOM 243 NH1 ARG A 17 0.271 4.171 -11.535 1.00 1.92 N ATOM 244 NH2 ARG A 17 -1.980 4.009 -11.177 1.00 3.08 N ATOM 0 H ARG A 17 1.247 -1.378 -7.170 1.00 0.42 H new ATOM 0 HA ARG A 17 -1.355 -0.676 -8.349 1.00 0.60 H new ATOM 0 HB2 ARG A 17 1.423 -1.346 -9.412 1.00 0.69 H new ATOM 0 HB3 ARG A 17 0.060 -1.132 -10.492 1.00 0.69 H new ATOM 0 HG2 ARG A 17 0.393 0.990 -8.394 1.00 0.66 H new ATOM 0 HG3 ARG A 17 1.639 0.945 -9.625 1.00 0.66 H new ATOM 0 HD2 ARG A 17 0.064 1.277 -11.409 1.00 1.20 H new ATOM 0 HD3 ARG A 17 -1.300 0.804 -10.414 1.00 1.20 H new ATOM 0 HE ARG A 17 -0.513 3.013 -9.010 1.00 1.42 H new ATOM 0 HH11 ARG A 17 1.216 3.868 -11.301 1.00 1.92 H new ATOM 0 HH12 ARG A 17 0.126 4.879 -12.255 1.00 1.92 H new ATOM 0 HH21 ARG A 17 -2.755 3.583 -10.669 1.00 3.08 H new ATOM 0 HH22 ARG A 17 -2.164 4.714 -11.891 1.00 3.08 H new ATOM 258 N ARG A 18 -0.131 -3.720 -8.525 1.00 0.59 N ATOM 259 CA ARG A 18 -0.530 -5.127 -8.819 1.00 0.66 C ATOM 260 C ARG A 18 -1.243 -5.740 -7.609 1.00 0.65 C ATOM 261 O ARG A 18 -1.376 -6.943 -7.508 1.00 1.03 O ATOM 262 CB ARG A 18 0.720 -5.943 -9.144 1.00 0.70 C ATOM 263 CG ARG A 18 1.608 -5.141 -10.098 1.00 0.84 C ATOM 264 CD ARG A 18 0.787 -4.732 -11.323 1.00 0.97 C ATOM 265 NE ARG A 18 1.712 -4.475 -12.461 1.00 1.60 N ATOM 266 CZ ARG A 18 1.612 -5.198 -13.544 1.00 2.05 C ATOM 267 NH1 ARG A 18 0.457 -5.273 -14.146 1.00 3.01 N ATOM 268 NH2 ARG A 18 2.670 -5.821 -13.986 1.00 2.22 N ATOM 0 H ARG A 18 0.814 -3.598 -8.162 1.00 0.59 H new ATOM 0 HA ARG A 18 -1.212 -5.137 -9.669 1.00 0.66 H new ATOM 0 HB2 ARG A 18 1.265 -6.176 -8.229 1.00 0.70 H new ATOM 0 HB3 ARG A 18 0.441 -6.893 -9.599 1.00 0.70 H new ATOM 0 HG2 ARG A 18 1.998 -4.256 -9.594 1.00 0.84 H new ATOM 0 HG3 ARG A 18 2.467 -5.738 -10.404 1.00 0.84 H new ATOM 0 HD2 ARG A 18 0.080 -5.520 -11.583 1.00 0.97 H new ATOM 0 HD3 ARG A 18 0.202 -3.839 -11.104 1.00 0.97 H new ATOM 0 HE ARG A 18 2.417 -3.741 -12.395 1.00 1.60 H new ATOM 0 HH11 ARG A 18 -0.348 -4.772 -13.770 1.00 3.01 H new ATOM 0 HH12 ARG A 18 0.359 -5.833 -14.993 1.00 3.01 H new ATOM 0 HH21 ARG A 18 3.556 -5.739 -13.487 1.00 2.22 H new ATOM 0 HH22 ARG A 18 2.611 -6.390 -14.830 1.00 2.22 H new ATOM 282 N LEU A 19 -1.685 -4.897 -6.717 1.00 0.30 N ATOM 283 CA LEU A 19 -2.394 -5.414 -5.509 1.00 0.25 C ATOM 284 C LEU A 19 -3.909 -5.401 -5.740 1.00 0.18 C ATOM 285 O LEU A 19 -4.570 -6.410 -5.593 1.00 0.38 O ATOM 286 CB LEU A 19 -2.052 -4.527 -4.313 1.00 0.28 C ATOM 287 CG LEU A 19 -2.483 -5.234 -3.025 1.00 0.20 C ATOM 288 CD1 LEU A 19 -1.300 -6.024 -2.463 1.00 0.21 C ATOM 289 CD2 LEU A 19 -2.923 -4.188 -2.000 1.00 0.22 C ATOM 0 H LEU A 19 -1.588 -3.883 -6.769 1.00 0.30 H new ATOM 0 HA LEU A 19 -2.077 -6.439 -5.315 1.00 0.25 H new ATOM 0 HB2 LEU A 19 -0.981 -4.323 -4.290 1.00 0.28 H new ATOM 0 HB3 LEU A 19 -2.558 -3.565 -4.401 1.00 0.28 H new ATOM 0 HG LEU A 19 -3.310 -5.912 -3.237 1.00 0.20 H new ATOM 0 HD11 LEU A 19 -1.603 -6.529 -1.546 1.00 0.21 H new ATOM 0 HD12 LEU A 19 -0.976 -6.764 -3.195 1.00 0.21 H new ATOM 0 HD13 LEU A 19 -0.477 -5.343 -2.247 1.00 0.21 H new ATOM 0 HD21 LEU A 19 -3.231 -4.686 -1.081 1.00 0.22 H new ATOM 0 HD22 LEU A 19 -2.092 -3.515 -1.787 1.00 0.22 H new ATOM 0 HD23 LEU A 19 -3.760 -3.616 -2.400 1.00 0.22 H new ATOM 301 N LEU A 20 -4.424 -4.257 -6.097 1.00 0.23 N ATOM 302 CA LEU A 20 -5.893 -4.160 -6.343 1.00 0.28 C ATOM 303 C LEU A 20 -6.291 -5.055 -7.521 1.00 0.29 C ATOM 304 O LEU A 20 -7.453 -5.156 -7.859 1.00 0.74 O ATOM 305 CB LEU A 20 -6.252 -2.710 -6.662 1.00 0.47 C ATOM 306 CG LEU A 20 -5.668 -1.797 -5.580 1.00 0.76 C ATOM 307 CD1 LEU A 20 -6.029 -0.345 -5.900 1.00 0.59 C ATOM 308 CD2 LEU A 20 -6.262 -2.177 -4.222 1.00 1.75 C ATOM 0 H LEU A 20 -3.899 -3.393 -6.228 1.00 0.23 H new ATOM 0 HA LEU A 20 -6.429 -4.489 -5.453 1.00 0.28 H new ATOM 0 HB2 LEU A 20 -5.859 -2.432 -7.640 1.00 0.47 H new ATOM 0 HB3 LEU A 20 -7.335 -2.593 -6.708 1.00 0.47 H new ATOM 0 HG LEU A 20 -4.584 -1.910 -5.550 1.00 0.76 H new ATOM 0 HD11 LEU A 20 -5.616 0.310 -5.133 1.00 0.59 H new ATOM 0 HD12 LEU A 20 -5.615 -0.073 -6.871 1.00 0.59 H new ATOM 0 HD13 LEU A 20 -7.113 -0.237 -5.924 1.00 0.59 H new ATOM 0 HD21 LEU A 20 -5.848 -1.529 -3.450 1.00 1.75 H new ATOM 0 HD22 LEU A 20 -7.345 -2.059 -4.253 1.00 1.75 H new ATOM 0 HD23 LEU A 20 -6.016 -3.214 -3.995 1.00 1.75 H new ATOM 320 N ALA A 21 -5.313 -5.686 -8.119 1.00 0.40 N ATOM 321 CA ALA A 21 -5.610 -6.581 -9.279 1.00 0.27 C ATOM 322 C ALA A 21 -5.573 -8.049 -8.839 1.00 0.22 C ATOM 323 O ALA A 21 -6.407 -8.840 -9.234 1.00 0.61 O ATOM 324 CB ALA A 21 -4.563 -6.351 -10.367 1.00 0.39 C ATOM 0 H ALA A 21 -4.329 -5.622 -7.857 1.00 0.40 H new ATOM 0 HA ALA A 21 -6.604 -6.353 -9.663 1.00 0.27 H new ATOM 0 HB1 ALA A 21 -4.773 -7.000 -11.217 1.00 0.39 H new ATOM 0 HB2 ALA A 21 -4.595 -5.310 -10.689 1.00 0.39 H new ATOM 0 HB3 ALA A 21 -3.573 -6.578 -9.973 1.00 0.39 H new ATOM 330 N GLU A 22 -4.605 -8.379 -8.029 1.00 0.36 N ATOM 331 CA GLU A 22 -4.494 -9.790 -7.555 1.00 0.41 C ATOM 332 C GLU A 22 -5.751 -10.189 -6.774 1.00 0.31 C ATOM 333 O GLU A 22 -6.289 -11.262 -6.965 1.00 0.46 O ATOM 334 CB GLU A 22 -3.269 -9.916 -6.650 1.00 0.63 C ATOM 335 CG GLU A 22 -3.180 -11.348 -6.120 1.00 0.75 C ATOM 336 CD GLU A 22 -1.738 -11.642 -5.701 1.00 0.83 C ATOM 337 OE1 GLU A 22 -1.068 -10.682 -5.356 1.00 0.92 O ATOM 338 OE2 GLU A 22 -1.387 -12.809 -5.750 1.00 1.91 O ATOM 0 H GLU A 22 -3.892 -7.741 -7.677 1.00 0.36 H new ATOM 0 HA GLU A 22 -4.392 -10.451 -8.416 1.00 0.41 H new ATOM 0 HB2 GLU A 22 -2.365 -9.664 -7.204 1.00 0.63 H new ATOM 0 HB3 GLU A 22 -3.341 -9.212 -5.821 1.00 0.63 H new ATOM 0 HG2 GLU A 22 -3.851 -11.476 -5.271 1.00 0.75 H new ATOM 0 HG3 GLU A 22 -3.499 -12.053 -6.888 1.00 0.75 H new ATOM 345 N HIS A 23 -6.192 -9.313 -5.910 1.00 0.35 N ATOM 346 CA HIS A 23 -7.412 -9.624 -5.106 1.00 0.27 C ATOM 347 C HIS A 23 -8.645 -8.961 -5.732 1.00 0.29 C ATOM 348 O HIS A 23 -9.755 -9.163 -5.285 1.00 0.35 O ATOM 349 CB HIS A 23 -7.220 -9.097 -3.685 1.00 0.46 C ATOM 350 CG HIS A 23 -5.792 -9.398 -3.224 1.00 0.54 C ATOM 351 ND1 HIS A 23 -5.266 -10.536 -3.213 1.00 0.59 N ATOM 352 CD2 HIS A 23 -4.821 -8.541 -2.742 1.00 0.63 C ATOM 353 CE1 HIS A 23 -4.071 -10.488 -2.779 1.00 0.70 C ATOM 354 NE2 HIS A 23 -3.702 -9.251 -2.454 1.00 0.71 N ATOM 0 H HIS A 23 -5.766 -8.405 -5.727 1.00 0.35 H new ATOM 0 HA HIS A 23 -7.564 -10.703 -5.088 1.00 0.27 H new ATOM 0 HB2 HIS A 23 -7.406 -8.023 -3.655 1.00 0.46 H new ATOM 0 HB3 HIS A 23 -7.938 -9.564 -3.011 1.00 0.46 H new ATOM 0 HD2 HIS A 23 -4.935 -7.475 -2.615 1.00 0.63 H new ATOM 0 HE1 HIS A 23 -3.430 -11.352 -2.685 1.00 0.70 H new ATOM 0 HE2 HIS A 23 -2.810 -8.923 -2.085 1.00 0.71 H new ATOM 362 N ASN A 24 -8.420 -8.183 -6.755 1.00 0.36 N ATOM 363 CA ASN A 24 -9.568 -7.498 -7.419 1.00 0.54 C ATOM 364 C ASN A 24 -10.492 -6.876 -6.367 1.00 0.61 C ATOM 365 O ASN A 24 -11.390 -7.525 -5.868 1.00 0.88 O ATOM 366 CB ASN A 24 -10.350 -8.521 -8.243 1.00 0.53 C ATOM 367 CG ASN A 24 -10.017 -8.339 -9.725 1.00 1.12 C ATOM 368 OD1 ASN A 24 -10.349 -7.340 -10.330 1.00 2.19 O ATOM 369 ND2 ASN A 24 -9.360 -9.281 -10.347 1.00 1.09 N ATOM 0 H ASN A 24 -7.502 -7.992 -7.157 1.00 0.36 H new ATOM 0 HA ASN A 24 -9.190 -6.708 -8.067 1.00 0.54 H new ATOM 0 HB2 ASN A 24 -10.097 -9.532 -7.923 1.00 0.53 H new ATOM 0 HB3 ASN A 24 -11.420 -8.394 -8.081 1.00 0.53 H new ATOM 0 HD21 ASN A 24 -9.129 -9.175 -11.335 1.00 1.09 H new ATOM 0 HD22 ASN A 24 -9.078 -10.123 -9.845 1.00 1.09 H new ATOM 376 N LEU A 25 -10.246 -5.627 -6.056 1.00 0.53 N ATOM 377 CA LEU A 25 -11.094 -4.928 -5.037 1.00 0.57 C ATOM 378 C LEU A 25 -11.688 -3.647 -5.634 1.00 0.44 C ATOM 379 O LEU A 25 -11.096 -3.028 -6.494 1.00 0.38 O ATOM 380 CB LEU A 25 -10.230 -4.568 -3.829 1.00 0.77 C ATOM 381 CG LEU A 25 -9.721 -5.853 -3.173 1.00 1.29 C ATOM 382 CD1 LEU A 25 -8.366 -5.579 -2.516 1.00 1.78 C ATOM 383 CD2 LEU A 25 -10.716 -6.301 -2.102 1.00 1.60 C ATOM 0 H LEU A 25 -9.499 -5.062 -6.461 1.00 0.53 H new ATOM 0 HA LEU A 25 -11.906 -5.588 -4.733 1.00 0.57 H new ATOM 0 HB2 LEU A 25 -9.390 -3.947 -4.140 1.00 0.77 H new ATOM 0 HB3 LEU A 25 -10.810 -3.985 -3.113 1.00 0.77 H new ATOM 0 HG LEU A 25 -9.615 -6.633 -3.927 1.00 1.29 H new ATOM 0 HD11 LEU A 25 -7.998 -6.491 -2.047 1.00 1.78 H new ATOM 0 HD12 LEU A 25 -7.655 -5.248 -3.273 1.00 1.78 H new ATOM 0 HD13 LEU A 25 -8.479 -4.802 -1.760 1.00 1.78 H new ATOM 0 HD21 LEU A 25 -10.357 -7.217 -1.632 1.00 1.60 H new ATOM 0 HD22 LEU A 25 -10.815 -5.520 -1.348 1.00 1.60 H new ATOM 0 HD23 LEU A 25 -11.687 -6.486 -2.562 1.00 1.60 H new ATOM 395 N ASP A 26 -12.848 -3.280 -5.162 1.00 0.77 N ATOM 396 CA ASP A 26 -13.494 -2.042 -5.691 1.00 0.84 C ATOM 397 C ASP A 26 -13.051 -0.825 -4.873 1.00 0.61 C ATOM 398 O ASP A 26 -13.678 -0.468 -3.896 1.00 0.75 O ATOM 399 CB ASP A 26 -15.013 -2.192 -5.600 1.00 1.31 C ATOM 400 CG ASP A 26 -15.352 -3.335 -4.642 1.00 3.04 C ATOM 401 OD1 ASP A 26 -14.835 -3.288 -3.538 1.00 4.24 O ATOM 402 OD2 ASP A 26 -16.111 -4.191 -5.067 1.00 3.34 O ATOM 0 H ASP A 26 -13.373 -3.776 -4.441 1.00 0.77 H new ATOM 0 HA ASP A 26 -13.196 -1.897 -6.729 1.00 0.84 H new ATOM 0 HB2 ASP A 26 -15.461 -1.263 -5.249 1.00 1.31 H new ATOM 0 HB3 ASP A 26 -15.430 -2.394 -6.587 1.00 1.31 H new ATOM 407 N ALA A 27 -11.977 -0.213 -5.292 1.00 0.37 N ATOM 408 CA ALA A 27 -11.478 0.983 -4.550 1.00 0.28 C ATOM 409 C ALA A 27 -12.580 2.043 -4.453 1.00 0.40 C ATOM 410 O ALA A 27 -12.450 3.012 -3.733 1.00 0.71 O ATOM 411 CB ALA A 27 -10.274 1.562 -5.289 1.00 0.23 C ATOM 0 H ALA A 27 -11.427 -0.485 -6.107 1.00 0.37 H new ATOM 0 HA ALA A 27 -11.187 0.686 -3.542 1.00 0.28 H new ATOM 0 HB1 ALA A 27 -9.904 2.436 -4.753 1.00 0.23 H new ATOM 0 HB2 ALA A 27 -9.486 0.811 -5.346 1.00 0.23 H new ATOM 0 HB3 ALA A 27 -10.571 1.853 -6.297 1.00 0.23 H new ATOM 417 N SER A 28 -13.642 1.834 -5.184 1.00 0.39 N ATOM 418 CA SER A 28 -14.761 2.821 -5.146 1.00 0.44 C ATOM 419 C SER A 28 -15.635 2.583 -3.911 1.00 0.36 C ATOM 420 O SER A 28 -16.235 3.499 -3.384 1.00 0.43 O ATOM 421 CB SER A 28 -15.608 2.661 -6.407 1.00 0.50 C ATOM 422 OG SER A 28 -15.837 3.993 -6.844 1.00 1.72 O ATOM 0 H SER A 28 -13.783 1.033 -5.799 1.00 0.39 H new ATOM 0 HA SER A 28 -14.350 3.829 -5.097 1.00 0.44 H new ATOM 0 HB2 SER A 28 -15.087 2.077 -7.166 1.00 0.50 H new ATOM 0 HB3 SER A 28 -16.544 2.145 -6.195 1.00 0.50 H new ATOM 0 HG SER A 28 -16.379 3.981 -7.660 1.00 1.72 H new ATOM 428 N ALA A 29 -15.687 1.354 -3.474 1.00 0.26 N ATOM 429 CA ALA A 29 -16.517 1.036 -2.275 1.00 0.29 C ATOM 430 C ALA A 29 -15.840 1.567 -1.007 1.00 0.48 C ATOM 431 O ALA A 29 -16.497 1.879 -0.033 1.00 0.60 O ATOM 432 CB ALA A 29 -16.680 -0.479 -2.168 1.00 0.22 C ATOM 0 H ALA A 29 -15.196 0.563 -3.890 1.00 0.26 H new ATOM 0 HA ALA A 29 -17.493 1.510 -2.378 1.00 0.29 H new ATOM 0 HB1 ALA A 29 -17.285 -0.719 -1.294 1.00 0.22 H new ATOM 0 HB2 ALA A 29 -17.172 -0.856 -3.065 1.00 0.22 H new ATOM 0 HB3 ALA A 29 -15.699 -0.944 -2.069 1.00 0.22 H new ATOM 438 N ILE A 30 -14.539 1.658 -1.046 1.00 0.55 N ATOM 439 CA ILE A 30 -13.803 2.165 0.150 1.00 0.74 C ATOM 440 C ILE A 30 -13.646 3.688 0.057 1.00 0.68 C ATOM 441 O ILE A 30 -13.439 4.228 -1.011 1.00 0.53 O ATOM 442 CB ILE A 30 -12.402 1.514 0.226 1.00 0.89 C ATOM 443 CG1 ILE A 30 -12.418 0.099 -0.401 1.00 0.58 C ATOM 444 CG2 ILE A 30 -11.958 1.417 1.692 1.00 1.28 C ATOM 445 CD1 ILE A 30 -13.293 -0.850 0.431 1.00 0.43 C ATOM 0 H ILE A 30 -13.957 1.406 -1.845 1.00 0.55 H new ATOM 0 HA ILE A 30 -14.370 1.909 1.045 1.00 0.74 H new ATOM 0 HB ILE A 30 -11.702 2.135 -0.333 1.00 0.89 H new ATOM 0 HG12 ILE A 30 -12.797 0.152 -1.421 1.00 0.58 H new ATOM 0 HG13 ILE A 30 -11.402 -0.291 -0.458 1.00 0.58 H new ATOM 0 HG21 ILE A 30 -10.971 0.958 1.744 1.00 1.28 H new ATOM 0 HG22 ILE A 30 -11.917 2.416 2.127 1.00 1.28 H new ATOM 0 HG23 ILE A 30 -12.671 0.808 2.248 1.00 1.28 H new ATOM 0 HD11 ILE A 30 -13.292 -1.840 -0.025 1.00 0.43 H new ATOM 0 HD12 ILE A 30 -12.896 -0.917 1.444 1.00 0.43 H new ATOM 0 HD13 ILE A 30 -14.313 -0.468 0.466 1.00 0.43 H new ATOM 457 N LYS A 31 -13.751 4.345 1.180 1.00 0.80 N ATOM 458 CA LYS A 31 -13.612 5.832 1.176 1.00 0.77 C ATOM 459 C LYS A 31 -12.169 6.233 1.504 1.00 0.86 C ATOM 460 O LYS A 31 -11.506 5.586 2.290 1.00 0.79 O ATOM 461 CB LYS A 31 -14.556 6.425 2.221 1.00 0.96 C ATOM 462 CG LYS A 31 -15.957 6.552 1.618 1.00 1.62 C ATOM 463 CD LYS A 31 -16.910 7.111 2.677 1.00 1.83 C ATOM 464 CE LYS A 31 -18.027 6.097 2.932 1.00 2.09 C ATOM 465 NZ LYS A 31 -18.978 6.616 3.955 1.00 2.74 N ATOM 0 H LYS A 31 -13.925 3.923 2.092 1.00 0.80 H new ATOM 0 HA LYS A 31 -13.865 6.212 0.186 1.00 0.77 H new ATOM 0 HB2 LYS A 31 -14.584 5.789 3.106 1.00 0.96 H new ATOM 0 HB3 LYS A 31 -14.195 7.402 2.542 1.00 0.96 H new ATOM 0 HG2 LYS A 31 -15.934 7.209 0.749 1.00 1.62 H new ATOM 0 HG3 LYS A 31 -16.307 5.579 1.273 1.00 1.62 H new ATOM 0 HD2 LYS A 31 -16.368 7.314 3.601 1.00 1.83 H new ATOM 0 HD3 LYS A 31 -17.332 8.058 2.341 1.00 1.83 H new ATOM 0 HE2 LYS A 31 -18.559 5.892 2.003 1.00 2.09 H new ATOM 0 HE3 LYS A 31 -17.599 5.153 3.270 1.00 2.09 H new ATOM 0 HZ1 LYS A 31 -19.730 5.916 4.117 1.00 2.74 H new ATOM 0 HZ2 LYS A 31 -18.469 6.790 4.845 1.00 2.74 H new ATOM 0 HZ3 LYS A 31 -19.399 7.505 3.618 1.00 2.74 H new ATOM 479 N GLY A 32 -11.717 7.296 0.895 1.00 1.07 N ATOM 480 CA GLY A 32 -10.323 7.753 1.159 1.00 1.18 C ATOM 481 C GLY A 32 -10.312 8.832 2.246 1.00 1.37 C ATOM 482 O GLY A 32 -10.903 9.882 2.088 1.00 1.69 O ATOM 0 H GLY A 32 -12.247 7.863 0.233 1.00 1.07 H new ATOM 0 HA2 GLY A 32 -9.709 6.908 1.470 1.00 1.18 H new ATOM 0 HA3 GLY A 32 -9.883 8.146 0.243 1.00 1.18 H new ATOM 486 N THR A 33 -9.640 8.549 3.328 1.00 1.25 N ATOM 487 CA THR A 33 -9.580 9.547 4.436 1.00 1.53 C ATOM 488 C THR A 33 -8.312 10.398 4.313 1.00 1.51 C ATOM 489 O THR A 33 -8.151 11.381 5.006 1.00 1.87 O ATOM 490 CB THR A 33 -9.571 8.808 5.777 1.00 1.51 C ATOM 491 OG1 THR A 33 -8.816 7.626 5.534 1.00 1.06 O ATOM 492 CG2 THR A 33 -10.967 8.323 6.159 1.00 1.82 C ATOM 0 H THR A 33 -9.134 7.679 3.493 1.00 1.25 H new ATOM 0 HA THR A 33 -10.450 10.201 4.378 1.00 1.53 H new ATOM 0 HB THR A 33 -9.188 9.462 6.560 1.00 1.51 H new ATOM 0 HG1 THR A 33 -8.764 7.096 6.357 1.00 1.06 H new ATOM 0 HG21 THR A 33 -10.922 7.803 7.116 1.00 1.82 H new ATOM 0 HG22 THR A 33 -11.639 9.177 6.241 1.00 1.82 H new ATOM 0 HG23 THR A 33 -11.338 7.642 5.393 1.00 1.82 H new ATOM 500 N GLY A 34 -7.438 9.999 3.429 1.00 1.13 N ATOM 501 CA GLY A 34 -6.177 10.772 3.247 1.00 1.18 C ATOM 502 C GLY A 34 -6.491 12.245 2.977 1.00 1.27 C ATOM 503 O GLY A 34 -7.636 12.651 2.984 1.00 1.34 O ATOM 0 H GLY A 34 -7.541 9.179 2.831 1.00 1.13 H new ATOM 0 HA2 GLY A 34 -5.556 10.683 4.138 1.00 1.18 H new ATOM 0 HA3 GLY A 34 -5.605 10.357 2.417 1.00 1.18 H new ATOM 507 N VAL A 35 -5.463 13.016 2.745 1.00 1.40 N ATOM 508 CA VAL A 35 -5.684 14.467 2.472 1.00 1.66 C ATOM 509 C VAL A 35 -6.376 14.651 1.117 1.00 1.52 C ATOM 510 O VAL A 35 -5.971 14.073 0.128 1.00 1.48 O ATOM 511 CB VAL A 35 -4.336 15.183 2.457 1.00 1.86 C ATOM 512 CG1 VAL A 35 -4.522 16.597 1.902 1.00 2.16 C ATOM 513 CG2 VAL A 35 -3.796 15.272 3.887 1.00 2.46 C ATOM 0 H VAL A 35 -4.490 12.710 2.732 1.00 1.40 H new ATOM 0 HA VAL A 35 -6.320 14.887 3.252 1.00 1.66 H new ATOM 0 HB VAL A 35 -3.634 14.631 1.832 1.00 1.86 H new ATOM 0 HG11 VAL A 35 -3.562 17.112 1.889 1.00 2.16 H new ATOM 0 HG12 VAL A 35 -4.917 16.541 0.888 1.00 2.16 H new ATOM 0 HG13 VAL A 35 -5.220 17.147 2.533 1.00 2.16 H new ATOM 0 HG21 VAL A 35 -2.833 15.783 3.881 1.00 2.46 H new ATOM 0 HG22 VAL A 35 -4.498 15.829 4.507 1.00 2.46 H new ATOM 0 HG23 VAL A 35 -3.672 14.268 4.292 1.00 2.46 H new ATOM 523 N GLY A 36 -7.406 15.451 1.103 1.00 2.05 N ATOM 524 CA GLY A 36 -8.134 15.683 -0.176 1.00 1.90 C ATOM 525 C GLY A 36 -9.089 14.522 -0.464 1.00 1.85 C ATOM 526 O GLY A 36 -9.962 14.627 -1.302 1.00 2.15 O ATOM 0 H GLY A 36 -7.773 15.950 1.914 1.00 2.05 H new ATOM 0 HA2 GLY A 36 -8.693 16.617 -0.119 1.00 1.90 H new ATOM 0 HA3 GLY A 36 -7.421 15.787 -0.994 1.00 1.90 H new ATOM 530 N GLY A 37 -8.900 13.438 0.238 1.00 1.56 N ATOM 531 CA GLY A 37 -9.786 12.260 0.018 1.00 1.65 C ATOM 532 C GLY A 37 -9.136 11.279 -0.960 1.00 1.59 C ATOM 533 O GLY A 37 -9.807 10.670 -1.769 1.00 1.76 O ATOM 0 H GLY A 37 -8.178 13.317 0.948 1.00 1.56 H new ATOM 0 HA2 GLY A 37 -9.981 11.761 0.967 1.00 1.65 H new ATOM 0 HA3 GLY A 37 -10.749 12.589 -0.373 1.00 1.65 H new ATOM 537 N ARG A 38 -7.841 11.149 -0.865 1.00 1.38 N ATOM 538 CA ARG A 38 -7.131 10.211 -1.784 1.00 1.36 C ATOM 539 C ARG A 38 -7.075 8.809 -1.170 1.00 1.14 C ATOM 540 O ARG A 38 -6.857 8.655 0.016 1.00 0.91 O ATOM 541 CB ARG A 38 -5.709 10.721 -2.018 1.00 1.34 C ATOM 542 CG ARG A 38 -5.692 11.599 -3.270 1.00 2.01 C ATOM 543 CD ARG A 38 -4.393 12.407 -3.298 1.00 1.92 C ATOM 544 NE ARG A 38 -4.113 12.826 -4.700 1.00 2.89 N ATOM 545 CZ ARG A 38 -4.808 13.796 -5.229 1.00 4.16 C ATOM 546 NH1 ARG A 38 -5.733 14.373 -4.513 1.00 4.96 N ATOM 547 NH2 ARG A 38 -4.552 14.158 -6.457 1.00 4.90 N ATOM 0 H ARG A 38 -7.248 11.645 -0.199 1.00 1.38 H new ATOM 0 HA ARG A 38 -7.669 10.160 -2.730 1.00 1.36 H new ATOM 0 HB2 ARG A 38 -5.367 11.291 -1.154 1.00 1.34 H new ATOM 0 HB3 ARG A 38 -5.024 9.882 -2.138 1.00 1.34 H new ATOM 0 HG2 ARG A 38 -5.769 10.980 -4.164 1.00 2.01 H new ATOM 0 HG3 ARG A 38 -6.552 12.269 -3.271 1.00 2.01 H new ATOM 0 HD2 ARG A 38 -4.480 13.282 -2.654 1.00 1.92 H new ATOM 0 HD3 ARG A 38 -3.568 11.808 -2.912 1.00 1.92 H new ATOM 0 HE ARG A 38 -3.385 12.359 -5.241 1.00 2.89 H new ATOM 0 HH11 ARG A 38 -5.904 14.065 -3.556 1.00 4.96 H new ATOM 0 HH12 ARG A 38 -6.286 15.133 -4.910 1.00 4.96 H new ATOM 0 HH21 ARG A 38 -3.819 13.685 -6.986 1.00 4.90 H new ATOM 0 HH22 ARG A 38 -5.085 14.914 -6.887 1.00 4.90 H new ATOM 561 N LEU A 39 -7.275 7.815 -1.991 1.00 1.23 N ATOM 562 CA LEU A 39 -7.237 6.416 -1.472 1.00 1.03 C ATOM 563 C LEU A 39 -5.787 5.994 -1.204 1.00 0.91 C ATOM 564 O LEU A 39 -4.875 6.452 -1.863 1.00 1.21 O ATOM 565 CB LEU A 39 -7.860 5.481 -2.513 1.00 1.10 C ATOM 566 CG LEU A 39 -8.048 4.081 -1.906 1.00 1.07 C ATOM 567 CD1 LEU A 39 -9.099 4.129 -0.787 1.00 1.17 C ATOM 568 CD2 LEU A 39 -8.525 3.123 -2.999 1.00 1.13 C ATOM 0 H LEU A 39 -7.461 7.908 -2.990 1.00 1.23 H new ATOM 0 HA LEU A 39 -7.798 6.359 -0.539 1.00 1.03 H new ATOM 0 HB2 LEU A 39 -8.821 5.877 -2.843 1.00 1.10 H new ATOM 0 HB3 LEU A 39 -7.220 5.423 -3.393 1.00 1.10 H new ATOM 0 HG LEU A 39 -7.099 3.738 -1.493 1.00 1.07 H new ATOM 0 HD11 LEU A 39 -9.225 3.133 -0.363 1.00 1.17 H new ATOM 0 HD12 LEU A 39 -8.769 4.816 -0.007 1.00 1.17 H new ATOM 0 HD13 LEU A 39 -10.049 4.473 -1.195 1.00 1.17 H new ATOM 0 HD21 LEU A 39 -8.661 2.127 -2.576 1.00 1.13 H new ATOM 0 HD22 LEU A 39 -9.473 3.477 -3.405 1.00 1.13 H new ATOM 0 HD23 LEU A 39 -7.782 3.081 -3.795 1.00 1.13 H new ATOM 580 N THR A 40 -5.608 5.130 -0.239 1.00 0.76 N ATOM 581 CA THR A 40 -4.226 4.667 0.088 1.00 0.71 C ATOM 582 C THR A 40 -4.231 3.172 0.425 1.00 0.59 C ATOM 583 O THR A 40 -5.102 2.441 0.000 1.00 0.60 O ATOM 584 CB THR A 40 -3.703 5.458 1.289 1.00 0.59 C ATOM 585 OG1 THR A 40 -4.304 4.838 2.422 1.00 0.22 O ATOM 586 CG2 THR A 40 -4.230 6.891 1.286 1.00 0.80 C ATOM 0 H THR A 40 -6.351 4.728 0.332 1.00 0.76 H new ATOM 0 HA THR A 40 -3.581 4.830 -0.776 1.00 0.71 H new ATOM 0 HB THR A 40 -2.613 5.471 1.281 1.00 0.59 H new ATOM 0 HG1 THR A 40 -5.279 4.867 2.332 1.00 0.22 H new ATOM 0 HG21 THR A 40 -3.839 7.424 2.153 1.00 0.80 H new ATOM 0 HG22 THR A 40 -3.909 7.395 0.374 1.00 0.80 H new ATOM 0 HG23 THR A 40 -5.319 6.878 1.329 1.00 0.80 H new ATOM 594 N ARG A 41 -3.255 2.752 1.184 1.00 0.51 N ATOM 595 CA ARG A 41 -3.187 1.308 1.557 1.00 0.40 C ATOM 596 C ARG A 41 -3.895 1.071 2.896 1.00 0.44 C ATOM 597 O ARG A 41 -4.701 0.171 3.023 1.00 0.80 O ATOM 598 CB ARG A 41 -1.721 0.893 1.675 1.00 0.37 C ATOM 599 CG ARG A 41 -1.635 -0.634 1.724 1.00 0.26 C ATOM 600 CD ARG A 41 -1.415 -1.168 0.307 1.00 2.06 C ATOM 601 NE ARG A 41 0.023 -1.017 -0.050 1.00 2.43 N ATOM 602 CZ ARG A 41 0.894 -1.866 0.425 1.00 2.34 C ATOM 603 NH1 ARG A 41 0.620 -3.141 0.384 1.00 2.66 N ATOM 604 NH2 ARG A 41 2.011 -1.410 0.925 1.00 2.43 N ATOM 0 H ARG A 41 -2.509 3.338 1.559 1.00 0.51 H new ATOM 0 HA ARG A 41 -3.683 0.715 0.789 1.00 0.40 H new ATOM 0 HB2 ARG A 41 -1.153 1.275 0.827 1.00 0.37 H new ATOM 0 HB3 ARG A 41 -1.280 1.323 2.574 1.00 0.37 H new ATOM 0 HG2 ARG A 41 -0.817 -0.944 2.374 1.00 0.26 H new ATOM 0 HG3 ARG A 41 -2.551 -1.049 2.144 1.00 0.26 H new ATOM 0 HD2 ARG A 41 -1.709 -2.216 0.250 1.00 2.06 H new ATOM 0 HD3 ARG A 41 -2.038 -0.623 -0.402 1.00 2.06 H new ATOM 0 HE ARG A 41 0.325 -0.257 -0.660 1.00 2.43 H new ATOM 0 HH11 ARG A 41 -0.263 -3.460 -0.015 1.00 2.66 H new ATOM 0 HH12 ARG A 41 1.289 -3.818 0.750 1.00 2.66 H new ATOM 0 HH21 ARG A 41 2.191 -0.406 0.940 1.00 2.43 H new ATOM 0 HH22 ARG A 41 2.704 -2.058 1.301 1.00 2.43 H new ATOM 618 N GLU A 42 -3.577 1.887 3.864 1.00 0.11 N ATOM 619 CA GLU A 42 -4.223 1.722 5.199 1.00 0.14 C ATOM 620 C GLU A 42 -5.748 1.674 5.049 1.00 0.16 C ATOM 621 O GLU A 42 -6.457 1.364 5.986 1.00 0.35 O ATOM 622 CB GLU A 42 -3.838 2.902 6.091 1.00 0.19 C ATOM 623 CG GLU A 42 -2.315 2.946 6.234 1.00 0.72 C ATOM 624 CD GLU A 42 -1.804 4.317 5.786 1.00 2.10 C ATOM 625 OE1 GLU A 42 -1.708 4.490 4.581 1.00 3.30 O ATOM 626 OE2 GLU A 42 -1.538 5.112 6.672 1.00 2.34 O ATOM 0 H GLU A 42 -2.906 2.652 3.791 1.00 0.11 H new ATOM 0 HA GLU A 42 -3.883 0.788 5.647 1.00 0.14 H new ATOM 0 HB2 GLU A 42 -4.202 3.834 5.659 1.00 0.19 H new ATOM 0 HB3 GLU A 42 -4.305 2.801 7.071 1.00 0.19 H new ATOM 0 HG2 GLU A 42 -2.030 2.760 7.269 1.00 0.72 H new ATOM 0 HG3 GLU A 42 -1.859 2.161 5.631 1.00 0.72 H new ATOM 633 N ASP A 43 -6.218 1.980 3.871 1.00 0.15 N ATOM 634 CA ASP A 43 -7.692 1.957 3.641 1.00 0.13 C ATOM 635 C ASP A 43 -8.116 0.605 3.057 1.00 0.06 C ATOM 636 O ASP A 43 -9.051 -0.011 3.528 1.00 0.14 O ATOM 637 CB ASP A 43 -8.062 3.071 2.665 1.00 0.17 C ATOM 638 CG ASP A 43 -7.717 4.425 3.288 1.00 0.12 C ATOM 639 OD1 ASP A 43 -8.586 4.944 3.969 1.00 0.75 O ATOM 640 OD2 ASP A 43 -6.605 4.863 3.049 1.00 0.98 O ATOM 0 H ASP A 43 -5.652 2.243 3.064 1.00 0.15 H new ATOM 0 HA ASP A 43 -8.206 2.107 4.590 1.00 0.13 H new ATOM 0 HB2 ASP A 43 -7.523 2.942 1.727 1.00 0.17 H new ATOM 0 HB3 ASP A 43 -9.126 3.026 2.430 1.00 0.17 H new ATOM 645 N VAL A 44 -7.418 0.175 2.043 1.00 0.19 N ATOM 646 CA VAL A 44 -7.768 -1.133 1.415 1.00 0.17 C ATOM 647 C VAL A 44 -7.250 -2.289 2.277 1.00 0.25 C ATOM 648 O VAL A 44 -7.670 -3.419 2.122 1.00 0.44 O ATOM 649 CB VAL A 44 -7.132 -1.208 0.028 1.00 0.30 C ATOM 650 CG1 VAL A 44 -7.353 -2.606 -0.552 1.00 0.21 C ATOM 651 CG2 VAL A 44 -7.793 -0.174 -0.885 1.00 0.60 C ATOM 0 H VAL A 44 -6.628 0.666 1.624 1.00 0.19 H new ATOM 0 HA VAL A 44 -8.852 -1.213 1.332 1.00 0.17 H new ATOM 0 HB VAL A 44 -6.064 -1.005 0.101 1.00 0.30 H new ATOM 0 HG11 VAL A 44 -6.901 -2.665 -1.542 1.00 0.21 H new ATOM 0 HG12 VAL A 44 -6.894 -3.348 0.101 1.00 0.21 H new ATOM 0 HG13 VAL A 44 -8.422 -2.803 -0.629 1.00 0.21 H new ATOM 0 HG21 VAL A 44 -7.343 -0.223 -1.876 1.00 0.60 H new ATOM 0 HG22 VAL A 44 -8.860 -0.384 -0.960 1.00 0.60 H new ATOM 0 HG23 VAL A 44 -7.648 0.823 -0.470 1.00 0.60 H new ATOM 661 N GLU A 45 -6.347 -1.981 3.167 1.00 0.23 N ATOM 662 CA GLU A 45 -5.791 -3.050 4.047 1.00 0.33 C ATOM 663 C GLU A 45 -6.885 -3.595 4.971 1.00 0.29 C ATOM 664 O GLU A 45 -6.820 -4.724 5.416 1.00 0.59 O ATOM 665 CB GLU A 45 -4.658 -2.465 4.888 1.00 0.37 C ATOM 666 CG GLU A 45 -3.886 -3.608 5.552 1.00 0.36 C ATOM 667 CD GLU A 45 -3.627 -3.257 7.018 1.00 0.79 C ATOM 668 OE1 GLU A 45 -4.491 -3.586 7.814 1.00 1.65 O ATOM 669 OE2 GLU A 45 -2.580 -2.680 7.260 1.00 1.26 O ATOM 0 H GLU A 45 -5.972 -1.045 3.323 1.00 0.23 H new ATOM 0 HA GLU A 45 -5.413 -3.865 3.429 1.00 0.33 H new ATOM 0 HB2 GLU A 45 -3.990 -1.875 4.261 1.00 0.37 H new ATOM 0 HB3 GLU A 45 -5.061 -1.793 5.646 1.00 0.37 H new ATOM 0 HG2 GLU A 45 -4.455 -4.535 5.483 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.942 -3.774 5.033 1.00 0.36 H new ATOM 676 N LYS A 46 -7.868 -2.780 5.240 1.00 0.43 N ATOM 677 CA LYS A 46 -8.974 -3.235 6.132 1.00 0.50 C ATOM 678 C LYS A 46 -10.143 -3.773 5.296 1.00 0.56 C ATOM 679 O LYS A 46 -11.258 -3.871 5.773 1.00 0.57 O ATOM 680 CB LYS A 46 -9.447 -2.050 6.981 1.00 0.43 C ATOM 681 CG LYS A 46 -8.960 -2.234 8.422 1.00 0.80 C ATOM 682 CD LYS A 46 -9.772 -3.348 9.091 1.00 2.68 C ATOM 683 CE LYS A 46 -8.813 -4.317 9.787 1.00 3.87 C ATOM 684 NZ LYS A 46 -7.973 -3.595 10.785 1.00 3.62 N ATOM 0 H LYS A 46 -7.954 -1.828 4.885 1.00 0.43 H new ATOM 0 HA LYS A 46 -8.612 -4.034 6.779 1.00 0.50 H new ATOM 0 HB2 LYS A 46 -9.061 -1.117 6.571 1.00 0.43 H new ATOM 0 HB3 LYS A 46 -10.535 -1.983 6.958 1.00 0.43 H new ATOM 0 HG2 LYS A 46 -7.899 -2.486 8.431 1.00 0.80 H new ATOM 0 HG3 LYS A 46 -9.071 -1.303 8.978 1.00 0.80 H new ATOM 0 HD2 LYS A 46 -10.468 -2.924 9.814 1.00 2.68 H new ATOM 0 HD3 LYS A 46 -10.368 -3.877 8.348 1.00 2.68 H new ATOM 0 HE2 LYS A 46 -9.380 -5.105 10.282 1.00 3.87 H new ATOM 0 HE3 LYS A 46 -8.175 -4.800 9.047 1.00 3.87 H new ATOM 0 HZ1 LYS A 46 -7.669 -4.257 11.527 1.00 3.62 H new ATOM 0 HZ2 LYS A 46 -7.136 -3.198 10.312 1.00 3.62 H new ATOM 0 HZ3 LYS A 46 -8.527 -2.826 11.213 1.00 3.62 H new ATOM 698 N HIS A 47 -9.858 -4.113 4.063 1.00 0.64 N ATOM 699 CA HIS A 47 -10.935 -4.647 3.171 1.00 0.71 C ATOM 700 C HIS A 47 -10.447 -5.904 2.441 1.00 1.12 C ATOM 701 O HIS A 47 -11.096 -6.390 1.537 1.00 1.93 O ATOM 702 CB HIS A 47 -11.308 -3.579 2.144 1.00 0.48 C ATOM 703 CG HIS A 47 -12.765 -3.774 1.716 1.00 0.43 C ATOM 704 ND1 HIS A 47 -13.762 -3.369 2.359 1.00 0.30 N ATOM 705 CD2 HIS A 47 -13.281 -4.396 0.595 1.00 0.67 C ATOM 706 CE1 HIS A 47 -14.846 -3.668 1.766 1.00 0.47 C ATOM 707 NE2 HIS A 47 -14.636 -4.327 0.629 1.00 0.65 N ATOM 0 H HIS A 47 -8.933 -4.045 3.637 1.00 0.64 H new ATOM 0 HA HIS A 47 -11.804 -4.905 3.776 1.00 0.71 H new ATOM 0 HB2 HIS A 47 -11.172 -2.585 2.571 1.00 0.48 H new ATOM 0 HB3 HIS A 47 -10.650 -3.646 1.277 1.00 0.48 H new ATOM 0 HD2 HIS A 47 -12.698 -4.863 -0.185 1.00 0.67 H new ATOM 0 HE1 HIS A 47 -15.826 -3.416 2.142 1.00 0.47 H new ATOM 0 HE2 HIS A 47 -15.316 -4.686 -0.041 1.00 0.65 H new ATOM 715 N LEU A 48 -9.314 -6.404 2.851 1.00 0.63 N ATOM 716 CA LEU A 48 -8.774 -7.629 2.191 1.00 0.98 C ATOM 717 C LEU A 48 -9.644 -8.842 2.539 1.00 1.80 C ATOM 718 O LEU A 48 -9.264 -9.671 3.342 1.00 1.59 O ATOM 719 CB LEU A 48 -7.345 -7.871 2.673 1.00 0.39 C ATOM 720 CG LEU A 48 -6.372 -7.137 1.748 1.00 1.10 C ATOM 721 CD1 LEU A 48 -5.079 -6.840 2.511 1.00 1.60 C ATOM 722 CD2 LEU A 48 -6.052 -8.028 0.545 1.00 1.58 C ATOM 0 H LEU A 48 -8.743 -6.024 3.606 1.00 0.63 H new ATOM 0 HA LEU A 48 -8.781 -7.487 1.110 1.00 0.98 H new ATOM 0 HB2 LEU A 48 -7.229 -7.517 3.697 1.00 0.39 H new ATOM 0 HB3 LEU A 48 -7.126 -8.939 2.678 1.00 0.39 H new ATOM 0 HG LEU A 48 -6.821 -6.204 1.407 1.00 1.10 H new ATOM 0 HD11 LEU A 48 -4.382 -6.317 1.856 1.00 1.60 H new ATOM 0 HD12 LEU A 48 -5.302 -6.216 3.376 1.00 1.60 H new ATOM 0 HD13 LEU A 48 -4.630 -7.776 2.845 1.00 1.60 H new ATOM 0 HD21 LEU A 48 -5.359 -7.510 -0.118 1.00 1.58 H new ATOM 0 HD22 LEU A 48 -5.598 -8.957 0.891 1.00 1.58 H new ATOM 0 HD23 LEU A 48 -6.971 -8.253 0.004 1.00 1.58 H new