USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 385 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 17 CYS SG : rot -155:sc= 1.15 USER MOD Set 1.2: A 40 HIS : +bothHN:sc= 0.256 K(o=1.4,f=-0.89) USER MOD Set 2.1: A 35 CYS SG : rot 79:sc= -26.3! USER MOD Set 2.2: A 37 HIS : no HE2:sc= -0.509 K(o=-53,f=-56) USER MOD Set 2.3: A 54 CYS SG : rot -130:sc= -3.77! USER MOD Set 2.4: A 57 CYS SG : rot 150:sc= -22.7! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -39:sc= 0.0834 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.623 K(o=0.62,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 50 THR OG1 : rot 90:sc= 0.726 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 178:sc= 0.894 (180deg=0.891) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.568 4.603 -3.109 1.00 0.94 N ATOM 201 CA GLU A 15 -8.346 3.918 -3.479 1.00 0.87 C ATOM 202 C GLU A 15 -7.181 4.902 -3.386 1.00 0.77 C ATOM 203 O GLU A 15 -6.891 5.646 -4.320 1.00 0.77 O ATOM 204 CB GLU A 15 -8.497 3.268 -4.864 1.00 0.90 C ATOM 205 CG GLU A 15 -9.174 4.148 -5.929 1.00 1.63 C ATOM 206 CD GLU A 15 -9.101 3.490 -7.314 1.00 2.16 C ATOM 207 OE1 GLU A 15 -9.184 2.242 -7.361 1.00 2.20 O ATOM 208 OE2 GLU A 15 -8.957 4.238 -8.307 1.00 3.30 O ATOM 0 HA GLU A 15 -8.135 3.100 -2.790 1.00 0.87 H new ATOM 0 HB2 GLU A 15 -7.508 2.985 -5.225 1.00 0.90 H new ATOM 0 HB3 GLU A 15 -9.072 2.349 -4.756 1.00 0.90 H new ATOM 0 HG2 GLU A 15 -10.216 4.317 -5.657 1.00 1.63 H new ATOM 0 HG3 GLU A 15 -8.690 5.124 -5.960 1.00 1.63 H new ATOM 215 N LYS A 16 -6.490 4.921 -2.244 1.00 0.79 N ATOM 216 CA LYS A 16 -5.317 5.764 -2.075 1.00 0.77 C ATOM 217 C LYS A 16 -4.242 5.027 -1.292 1.00 0.68 C ATOM 218 O LYS A 16 -4.514 4.215 -0.410 1.00 0.81 O ATOM 219 CB LYS A 16 -5.673 7.118 -1.442 1.00 0.98 C ATOM 220 CG LYS A 16 -6.550 6.942 -0.210 1.00 1.45 C ATOM 221 CD LYS A 16 -6.597 8.182 0.688 1.00 1.33 C ATOM 222 CE LYS A 16 -6.974 9.418 -0.131 1.00 1.53 C ATOM 223 NZ LYS A 16 -7.677 10.438 0.670 1.00 2.11 N ATOM 0 H LYS A 16 -6.727 4.360 -1.426 1.00 0.79 H new ATOM 0 HA LYS A 16 -4.913 5.987 -3.063 1.00 0.77 H new ATOM 0 HB2 LYS A 16 -4.759 7.645 -1.168 1.00 0.98 H new ATOM 0 HB3 LYS A 16 -6.191 7.738 -2.173 1.00 0.98 H new ATOM 0 HG2 LYS A 16 -7.563 6.694 -0.527 1.00 1.45 H new ATOM 0 HG3 LYS A 16 -6.182 6.096 0.371 1.00 1.45 H new ATOM 0 HD2 LYS A 16 -7.322 8.033 1.488 1.00 1.33 H new ATOM 0 HD3 LYS A 16 -5.627 8.333 1.161 1.00 1.33 H new ATOM 0 HE2 LYS A 16 -6.071 9.855 -0.558 1.00 1.53 H new ATOM 0 HE3 LYS A 16 -7.607 9.117 -0.965 1.00 1.53 H new ATOM 0 HZ1 LYS A 16 -7.909 11.253 0.067 1.00 2.11 H new ATOM 0 HZ2 LYS A 16 -8.553 10.033 1.057 1.00 2.11 H new ATOM 0 HZ3 LYS A 16 -7.065 10.748 1.451 1.00 2.11 H new ATOM 237 N CYS A 17 -3.009 5.337 -1.662 1.00 0.57 N ATOM 238 CA CYS A 17 -1.770 4.801 -1.157 1.00 0.57 C ATOM 239 C CYS A 17 -1.478 5.484 0.179 1.00 0.58 C ATOM 240 O CYS A 17 -1.208 6.683 0.195 1.00 0.72 O ATOM 241 CB CYS A 17 -0.724 5.184 -2.209 1.00 0.54 C ATOM 242 SG CYS A 17 0.867 4.360 -1.981 1.00 0.68 S ATOM 0 H CYS A 17 -2.844 6.033 -2.389 1.00 0.57 H new ATOM 0 HA CYS A 17 -1.784 3.724 -0.993 1.00 0.57 H new ATOM 0 HB2 CYS A 17 -1.111 4.941 -3.199 1.00 0.54 H new ATOM 0 HB3 CYS A 17 -0.572 6.263 -2.182 1.00 0.54 H new ATOM 0 HG CYS A 17 1.808 5.077 -2.520 1.00 0.68 H new ATOM 247 N THR A 18 -1.488 4.753 1.298 1.00 0.53 N ATOM 248 CA THR A 18 -1.242 5.376 2.598 1.00 0.59 C ATOM 249 C THR A 18 0.201 5.857 2.743 1.00 0.54 C ATOM 250 O THR A 18 0.503 6.567 3.697 1.00 0.59 O ATOM 251 CB THR A 18 -1.639 4.456 3.760 1.00 0.66 C ATOM 252 OG1 THR A 18 -1.904 5.240 4.901 1.00 0.78 O ATOM 253 CG2 THR A 18 -0.543 3.459 4.124 1.00 0.67 C ATOM 0 H THR A 18 -1.661 3.748 1.329 1.00 0.53 H new ATOM 0 HA THR A 18 -1.883 6.256 2.643 1.00 0.59 H new ATOM 0 HB THR A 18 -2.517 3.897 3.436 1.00 0.66 H new ATOM 0 HG1 THR A 18 -1.254 5.971 4.953 1.00 0.78 H new ATOM 0 HG21 THR A 18 -0.879 2.835 4.952 1.00 0.67 H new ATOM 0 HG22 THR A 18 -0.322 2.830 3.262 1.00 0.67 H new ATOM 0 HG23 THR A 18 0.357 3.999 4.419 1.00 0.67 H new ATOM 261 N ILE A 19 1.100 5.423 1.856 1.00 0.51 N ATOM 262 CA ILE A 19 2.519 5.684 1.947 1.00 0.49 C ATOM 263 C ILE A 19 2.819 6.992 1.212 1.00 0.52 C ATOM 264 O ILE A 19 3.362 7.916 1.808 1.00 0.63 O ATOM 265 CB ILE A 19 3.252 4.470 1.376 1.00 0.43 C ATOM 266 CG1 ILE A 19 3.070 3.269 2.319 1.00 0.51 C ATOM 267 CG2 ILE A 19 4.738 4.774 1.197 1.00 0.44 C ATOM 268 CD1 ILE A 19 3.215 1.959 1.552 1.00 0.51 C ATOM 0 H ILE A 19 0.844 4.868 1.039 1.00 0.51 H new ATOM 0 HA ILE A 19 2.861 5.818 2.973 1.00 0.49 H new ATOM 0 HB ILE A 19 2.831 4.232 0.399 1.00 0.43 H new ATOM 0 HG12 ILE A 19 3.809 3.312 3.119 1.00 0.51 H new ATOM 0 HG13 ILE A 19 2.088 3.315 2.790 1.00 0.51 H new ATOM 0 HG21 ILE A 19 5.242 3.898 0.790 1.00 0.44 H new ATOM 0 HG22 ILE A 19 4.858 5.613 0.511 1.00 0.44 H new ATOM 0 HG23 ILE A 19 5.176 5.029 2.162 1.00 0.44 H new ATOM 0 HD11 ILE A 19 3.083 1.120 2.236 1.00 0.51 H new ATOM 0 HD12 ILE A 19 2.459 1.911 0.768 1.00 0.51 H new ATOM 0 HD13 ILE A 19 4.207 1.908 1.103 1.00 0.51 H new ATOM 280 N CYS A 20 2.444 7.089 -0.071 1.00 0.50 N ATOM 281 CA CYS A 20 2.604 8.337 -0.815 1.00 0.59 C ATOM 282 C CYS A 20 1.571 9.369 -0.345 1.00 0.57 C ATOM 283 O CYS A 20 1.663 10.533 -0.725 1.00 0.61 O ATOM 284 CB CYS A 20 2.342 8.132 -2.316 1.00 0.77 C ATOM 285 SG CYS A 20 3.339 6.826 -3.078 1.00 1.33 S ATOM 0 H CYS A 20 2.033 6.325 -0.607 1.00 0.50 H new ATOM 0 HA CYS A 20 3.626 8.674 -0.642 1.00 0.59 H new ATOM 0 HB2 CYS A 20 1.287 7.898 -2.460 1.00 0.77 H new ATOM 0 HB3 CYS A 20 2.534 9.070 -2.837 1.00 0.77 H new ATOM 290 N LEU A 21 0.533 8.928 0.375 1.00 0.59 N ATOM 291 CA LEU A 21 -0.690 9.673 0.631 1.00 0.69 C ATOM 292 C LEU A 21 -1.207 10.318 -0.657 1.00 0.76 C ATOM 293 O LEU A 21 -1.579 11.488 -0.686 1.00 0.98 O ATOM 294 CB LEU A 21 -0.475 10.646 1.794 1.00 0.76 C ATOM 295 CG LEU A 21 -0.143 9.890 3.091 1.00 0.77 C ATOM 296 CD1 LEU A 21 0.412 10.868 4.120 1.00 0.87 C ATOM 297 CD2 LEU A 21 -1.381 9.199 3.675 1.00 0.81 C ATOM 0 H LEU A 21 0.529 8.005 0.809 1.00 0.59 H new ATOM 0 HA LEU A 21 -1.485 9.000 0.950 1.00 0.69 H new ATOM 0 HB2 LEU A 21 0.335 11.334 1.552 1.00 0.76 H new ATOM 0 HB3 LEU A 21 -1.372 11.248 1.939 1.00 0.76 H new ATOM 0 HG LEU A 21 0.596 9.125 2.853 1.00 0.77 H new ATOM 0 HD11 LEU A 21 0.648 10.333 5.040 1.00 0.87 H new ATOM 0 HD12 LEU A 21 1.317 11.333 3.729 1.00 0.87 H new ATOM 0 HD13 LEU A 21 -0.331 11.638 4.328 1.00 0.87 H new ATOM 0 HD21 LEU A 21 -1.107 8.675 4.591 1.00 0.81 H new ATOM 0 HD22 LEU A 21 -2.143 9.946 3.898 1.00 0.81 H new ATOM 0 HD23 LEU A 21 -1.774 8.484 2.952 1.00 0.81 H new ATOM 309 N SER A 22 -1.281 9.508 -1.715 1.00 0.70 N ATOM 310 CA SER A 22 -1.759 9.906 -3.029 1.00 0.79 C ATOM 311 C SER A 22 -2.750 8.861 -3.487 1.00 0.70 C ATOM 312 O SER A 22 -2.531 7.671 -3.273 1.00 0.71 O ATOM 313 CB SER A 22 -0.600 9.978 -4.028 1.00 0.91 C ATOM 314 OG SER A 22 -1.072 10.277 -5.332 1.00 2.29 O ATOM 0 H SER A 22 -1.000 8.528 -1.674 1.00 0.70 H new ATOM 0 HA SER A 22 -2.220 10.892 -2.974 1.00 0.79 H new ATOM 0 HB2 SER A 22 0.111 10.740 -3.711 1.00 0.91 H new ATOM 0 HB3 SER A 22 -0.065 9.028 -4.040 1.00 0.91 H new ATOM 0 HG SER A 22 -0.315 10.319 -5.952 1.00 2.29 H new ATOM 320 N ILE A 23 -3.813 9.298 -4.150 1.00 0.70 N ATOM 321 CA ILE A 23 -4.804 8.459 -4.770 1.00 0.70 C ATOM 322 C ILE A 23 -4.112 7.629 -5.857 1.00 0.67 C ATOM 323 O ILE A 23 -3.013 7.965 -6.313 1.00 0.70 O ATOM 324 CB ILE A 23 -5.869 9.410 -5.336 1.00 0.77 C ATOM 325 CG1 ILE A 23 -6.692 10.075 -4.221 1.00 0.86 C ATOM 326 CG2 ILE A 23 -6.849 8.716 -6.288 1.00 0.80 C ATOM 327 CD1 ILE A 23 -5.972 10.683 -3.020 1.00 2.35 C ATOM 0 H ILE A 23 -4.007 10.292 -4.270 1.00 0.70 H new ATOM 0 HA ILE A 23 -5.278 7.758 -4.083 1.00 0.70 H new ATOM 0 HB ILE A 23 -5.304 10.160 -5.890 1.00 0.77 H new ATOM 0 HG12 ILE A 23 -7.287 10.865 -4.680 1.00 0.86 H new ATOM 0 HG13 ILE A 23 -7.391 9.330 -3.841 1.00 0.86 H new ATOM 0 HG21 ILE A 23 -7.576 9.441 -6.654 1.00 0.80 H new ATOM 0 HG22 ILE A 23 -6.301 8.295 -7.131 1.00 0.80 H new ATOM 0 HG23 ILE A 23 -7.368 7.918 -5.757 1.00 0.80 H new ATOM 0 HD11 ILE A 23 -6.704 11.108 -2.333 1.00 2.35 H new ATOM 0 HD12 ILE A 23 -5.401 9.909 -2.508 1.00 2.35 H new ATOM 0 HD13 ILE A 23 -5.296 11.467 -3.360 1.00 2.35 H new ATOM 339 N LEU A 24 -4.769 6.532 -6.222 1.00 0.66 N ATOM 340 CA LEU A 24 -4.393 5.575 -7.247 1.00 0.66 C ATOM 341 C LEU A 24 -5.254 5.809 -8.492 1.00 0.72 C ATOM 342 O LEU A 24 -5.713 6.917 -8.733 1.00 0.78 O ATOM 343 CB LEU A 24 -4.609 4.176 -6.644 1.00 0.63 C ATOM 344 CG LEU A 24 -3.801 3.999 -5.355 1.00 0.60 C ATOM 345 CD1 LEU A 24 -4.126 2.670 -4.691 1.00 0.67 C ATOM 346 CD2 LEU A 24 -2.320 4.096 -5.693 1.00 0.54 C ATOM 0 H LEU A 24 -5.646 6.273 -5.771 1.00 0.66 H new ATOM 0 HA LEU A 24 -3.353 5.680 -7.555 1.00 0.66 H new ATOM 0 HB2 LEU A 24 -5.668 4.026 -6.436 1.00 0.63 H new ATOM 0 HB3 LEU A 24 -4.316 3.416 -7.368 1.00 0.63 H new ATOM 0 HG LEU A 24 -4.063 4.784 -4.646 1.00 0.60 H new ATOM 0 HD11 LEU A 24 -3.540 2.567 -3.778 1.00 0.67 H new ATOM 0 HD12 LEU A 24 -5.188 2.635 -4.447 1.00 0.67 H new ATOM 0 HD13 LEU A 24 -3.883 1.854 -5.372 1.00 0.67 H new ATOM 0 HD21 LEU A 24 -1.731 3.972 -4.785 1.00 0.54 H new ATOM 0 HD22 LEU A 24 -2.057 3.314 -6.406 1.00 0.54 H new ATOM 0 HD23 LEU A 24 -2.110 5.072 -6.131 1.00 0.54 H new ATOM 358 N GLU A 25 -5.473 4.780 -9.301 1.00 0.78 N ATOM 359 CA GLU A 25 -6.497 4.773 -10.328 1.00 0.85 C ATOM 360 C GLU A 25 -6.818 3.322 -10.705 1.00 0.89 C ATOM 361 O GLU A 25 -6.138 2.390 -10.261 1.00 0.93 O ATOM 362 CB GLU A 25 -6.031 5.568 -11.556 1.00 0.87 C ATOM 363 CG GLU A 25 -4.811 4.968 -12.266 1.00 0.84 C ATOM 364 CD GLU A 25 -4.440 5.784 -13.510 1.00 0.98 C ATOM 365 OE1 GLU A 25 -4.449 5.200 -14.616 1.00 2.03 O ATOM 366 OE2 GLU A 25 -4.161 6.993 -13.346 1.00 1.32 O ATOM 0 H GLU A 25 -4.934 3.915 -9.258 1.00 0.78 H new ATOM 0 HA GLU A 25 -7.400 5.251 -9.947 1.00 0.85 H new ATOM 0 HB2 GLU A 25 -6.855 5.634 -12.266 1.00 0.87 H new ATOM 0 HB3 GLU A 25 -5.794 6.586 -11.247 1.00 0.87 H new ATOM 0 HG2 GLU A 25 -3.964 4.940 -11.580 1.00 0.84 H new ATOM 0 HG3 GLU A 25 -5.023 3.938 -12.553 1.00 0.84 H new ATOM 373 N GLU A 26 -7.821 3.127 -11.563 1.00 0.95 N ATOM 374 CA GLU A 26 -8.223 1.804 -12.012 1.00 0.98 C ATOM 375 C GLU A 26 -7.103 1.161 -12.836 1.00 1.01 C ATOM 376 O GLU A 26 -6.773 1.636 -13.920 1.00 1.12 O ATOM 377 CB GLU A 26 -9.517 1.909 -12.838 1.00 1.11 C ATOM 378 CG GLU A 26 -10.112 0.520 -13.117 1.00 1.18 C ATOM 379 CD GLU A 26 -11.245 0.563 -14.148 1.00 1.74 C ATOM 380 OE1 GLU A 26 -11.217 -0.287 -15.066 1.00 3.01 O ATOM 381 OE2 GLU A 26 -12.138 1.427 -13.998 1.00 2.51 O ATOM 0 H GLU A 26 -8.374 3.885 -11.963 1.00 0.95 H new ATOM 0 HA GLU A 26 -8.412 1.171 -11.145 1.00 0.98 H new ATOM 0 HB2 GLU A 26 -10.245 2.519 -12.303 1.00 1.11 H new ATOM 0 HB3 GLU A 26 -9.310 2.415 -13.781 1.00 1.11 H new ATOM 0 HG2 GLU A 26 -9.325 -0.144 -13.475 1.00 1.18 H new ATOM 0 HG3 GLU A 26 -10.488 0.096 -12.186 1.00 1.18 H new ATOM 388 N GLY A 27 -6.541 0.049 -12.353 1.00 1.17 N ATOM 389 CA GLY A 27 -5.584 -0.733 -13.128 1.00 1.35 C ATOM 390 C GLY A 27 -4.152 -0.208 -13.019 1.00 1.16 C ATOM 391 O GLY A 27 -3.319 -0.533 -13.860 1.00 1.30 O ATOM 0 H GLY A 27 -6.736 -0.328 -11.425 1.00 1.17 H new ATOM 0 HA2 GLY A 27 -5.612 -1.769 -12.790 1.00 1.35 H new ATOM 0 HA3 GLY A 27 -5.886 -0.732 -14.175 1.00 1.35 H new ATOM 395 N GLU A 28 -3.856 0.576 -11.980 1.00 1.00 N ATOM 396 CA GLU A 28 -2.526 1.088 -11.678 1.00 0.85 C ATOM 397 C GLU A 28 -1.581 -0.045 -11.273 1.00 0.72 C ATOM 398 O GLU A 28 -2.003 -1.110 -10.814 1.00 0.78 O ATOM 399 CB GLU A 28 -2.700 2.103 -10.539 1.00 0.99 C ATOM 400 CG GLU A 28 -1.463 2.679 -9.840 1.00 1.60 C ATOM 401 CD GLU A 28 -0.606 3.584 -10.713 1.00 1.65 C ATOM 402 OE1 GLU A 28 -0.268 3.126 -11.826 1.00 3.31 O ATOM 403 OE2 GLU A 28 -0.249 4.675 -10.209 1.00 1.93 O ATOM 0 H GLU A 28 -4.560 0.879 -11.307 1.00 1.00 H new ATOM 0 HA GLU A 28 -2.079 1.560 -12.553 1.00 0.85 H new ATOM 0 HB2 GLU A 28 -3.271 2.943 -10.935 1.00 0.99 H new ATOM 0 HB3 GLU A 28 -3.317 1.631 -9.774 1.00 0.99 H new ATOM 0 HG2 GLU A 28 -1.786 3.241 -8.964 1.00 1.60 H new ATOM 0 HG3 GLU A 28 -0.848 1.854 -9.481 1.00 1.60 H new ATOM 410 N ASP A 29 -0.280 0.214 -11.382 1.00 0.67 N ATOM 411 CA ASP A 29 0.745 -0.694 -10.895 1.00 0.68 C ATOM 412 C ASP A 29 0.757 -0.624 -9.370 1.00 0.70 C ATOM 413 O ASP A 29 1.327 0.284 -8.755 1.00 0.80 O ATOM 414 CB ASP A 29 2.132 -0.338 -11.428 1.00 0.83 C ATOM 415 CG ASP A 29 2.295 -0.579 -12.928 1.00 1.70 C ATOM 416 OD1 ASP A 29 1.873 -1.670 -13.373 1.00 2.97 O ATOM 417 OD2 ASP A 29 2.891 0.296 -13.594 1.00 2.30 O ATOM 0 H ASP A 29 0.090 1.062 -11.812 1.00 0.67 H new ATOM 0 HA ASP A 29 0.511 -1.699 -11.245 1.00 0.68 H new ATOM 0 HB2 ASP A 29 2.335 0.711 -11.214 1.00 0.83 H new ATOM 0 HB3 ASP A 29 2.879 -0.924 -10.892 1.00 0.83 H new ATOM 422 N VAL A 30 0.130 -1.605 -8.735 1.00 0.68 N ATOM 423 CA VAL A 30 -0.017 -1.667 -7.294 1.00 0.78 C ATOM 424 C VAL A 30 0.230 -3.098 -6.851 1.00 0.77 C ATOM 425 O VAL A 30 0.449 -3.990 -7.671 1.00 0.84 O ATOM 426 CB VAL A 30 -1.395 -1.134 -6.856 1.00 0.83 C ATOM 427 CG1 VAL A 30 -1.675 0.253 -7.435 1.00 0.81 C ATOM 428 CG2 VAL A 30 -2.536 -2.065 -7.276 1.00 0.89 C ATOM 0 H VAL A 30 -0.298 -2.394 -9.220 1.00 0.68 H new ATOM 0 HA VAL A 30 0.716 -1.023 -6.808 1.00 0.78 H new ATOM 0 HB VAL A 30 -1.355 -1.080 -5.768 1.00 0.83 H new ATOM 0 HG11 VAL A 30 -2.656 0.594 -7.104 1.00 0.81 H new ATOM 0 HG12 VAL A 30 -0.912 0.952 -7.091 1.00 0.81 H new ATOM 0 HG13 VAL A 30 -1.657 0.203 -8.524 1.00 0.81 H new ATOM 0 HG21 VAL A 30 -3.487 -1.647 -6.945 1.00 0.89 H new ATOM 0 HG22 VAL A 30 -2.542 -2.166 -8.361 1.00 0.89 H new ATOM 0 HG23 VAL A 30 -2.392 -3.045 -6.821 1.00 0.89 H new ATOM 438 N ARG A 31 0.213 -3.323 -5.545 1.00 0.79 N ATOM 439 CA ARG A 31 0.416 -4.620 -4.938 1.00 0.78 C ATOM 440 C ARG A 31 -0.584 -4.723 -3.796 1.00 0.77 C ATOM 441 O ARG A 31 -1.213 -3.730 -3.426 1.00 0.81 O ATOM 442 CB ARG A 31 1.874 -4.725 -4.455 1.00 0.86 C ATOM 443 CG ARG A 31 2.752 -5.574 -5.382 1.00 1.07 C ATOM 444 CD ARG A 31 2.667 -7.073 -5.064 1.00 1.30 C ATOM 445 NE ARG A 31 3.991 -7.628 -4.739 1.00 1.78 N ATOM 446 CZ ARG A 31 4.291 -8.930 -4.656 1.00 2.23 C ATOM 447 NH1 ARG A 31 5.536 -9.309 -4.368 1.00 3.15 N ATOM 448 NH2 ARG A 31 3.345 -9.848 -4.859 1.00 2.65 N ATOM 0 H ARG A 31 0.052 -2.582 -4.863 1.00 0.79 H new ATOM 0 HA ARG A 31 0.254 -5.442 -5.635 1.00 0.78 H new ATOM 0 HB2 ARG A 31 2.298 -3.724 -4.378 1.00 0.86 H new ATOM 0 HB3 ARG A 31 1.889 -5.156 -3.454 1.00 0.86 H new ATOM 0 HG2 ARG A 31 2.450 -5.408 -6.416 1.00 1.07 H new ATOM 0 HG3 ARG A 31 3.788 -5.246 -5.296 1.00 1.07 H new ATOM 0 HD2 ARG A 31 1.989 -7.231 -4.226 1.00 1.30 H new ATOM 0 HD3 ARG A 31 2.247 -7.605 -5.918 1.00 1.30 H new ATOM 0 HE ARG A 31 4.744 -6.964 -4.562 1.00 1.78 H new ATOM 0 HH11 ARG A 31 6.259 -8.607 -4.211 1.00 3.15 H new ATOM 0 HH12 ARG A 31 5.765 -10.301 -4.305 1.00 3.15 H new ATOM 0 HH21 ARG A 31 2.392 -9.558 -5.078 1.00 2.65 H new ATOM 0 HH22 ARG A 31 3.575 -10.840 -4.796 1.00 2.65 H new ATOM 462 N ARG A 32 -0.738 -5.921 -3.237 1.00 0.81 N ATOM 463 CA ARG A 32 -1.721 -6.185 -2.203 1.00 0.77 C ATOM 464 C ARG A 32 -1.014 -6.955 -1.100 1.00 0.71 C ATOM 465 O ARG A 32 -0.103 -7.730 -1.378 1.00 0.93 O ATOM 466 CB ARG A 32 -2.909 -6.944 -2.819 1.00 0.85 C ATOM 467 CG ARG A 32 -4.220 -6.731 -2.052 1.00 1.27 C ATOM 468 CD ARG A 32 -4.338 -7.576 -0.776 1.00 1.08 C ATOM 469 NE ARG A 32 -5.361 -8.626 -0.906 1.00 2.16 N ATOM 470 CZ ARG A 32 -5.909 -9.299 0.113 1.00 2.90 C ATOM 471 NH1 ARG A 32 -6.883 -10.179 -0.117 1.00 3.78 N ATOM 472 NH2 ARG A 32 -5.481 -9.087 1.357 1.00 3.55 N ATOM 0 H ARG A 32 -0.180 -6.735 -3.493 1.00 0.81 H new ATOM 0 HA ARG A 32 -2.134 -5.273 -1.771 1.00 0.77 H new ATOM 0 HB2 ARG A 32 -3.042 -6.622 -3.852 1.00 0.85 H new ATOM 0 HB3 ARG A 32 -2.679 -8.009 -2.845 1.00 0.85 H new ATOM 0 HG2 ARG A 32 -4.308 -5.677 -1.788 1.00 1.27 H new ATOM 0 HG3 ARG A 32 -5.057 -6.965 -2.710 1.00 1.27 H new ATOM 0 HD2 ARG A 32 -3.374 -8.034 -0.553 1.00 1.08 H new ATOM 0 HD3 ARG A 32 -4.586 -6.930 0.066 1.00 1.08 H new ATOM 0 HE ARG A 32 -5.677 -8.859 -1.847 1.00 2.16 H new ATOM 0 HH11 ARG A 32 -7.211 -10.340 -1.069 1.00 3.78 H new ATOM 0 HH12 ARG A 32 -7.301 -10.692 0.659 1.00 3.78 H new ATOM 0 HH21 ARG A 32 -4.736 -8.412 1.532 1.00 3.55 H new ATOM 0 HH22 ARG A 32 -5.898 -9.599 2.134 1.00 3.55 H new ATOM 486 N LEU A 33 -1.423 -6.709 0.141 1.00 0.56 N ATOM 487 CA LEU A 33 -0.834 -7.217 1.365 1.00 0.47 C ATOM 488 C LEU A 33 -1.976 -7.776 2.209 1.00 0.42 C ATOM 489 O LEU A 33 -3.138 -7.438 1.962 1.00 0.48 O ATOM 490 CB LEU A 33 -0.070 -6.103 2.113 1.00 0.44 C ATOM 491 CG LEU A 33 -0.450 -4.670 1.712 1.00 0.58 C ATOM 492 CD1 LEU A 33 -0.210 -3.721 2.878 1.00 0.63 C ATOM 493 CD2 LEU A 33 0.406 -4.178 0.543 1.00 0.93 C ATOM 0 H LEU A 33 -2.228 -6.110 0.325 1.00 0.56 H new ATOM 0 HA LEU A 33 -0.104 -7.998 1.151 1.00 0.47 H new ATOM 0 HB2 LEU A 33 -0.241 -6.222 3.183 1.00 0.44 H new ATOM 0 HB3 LEU A 33 0.998 -6.240 1.944 1.00 0.44 H new ATOM 0 HG LEU A 33 -1.502 -4.683 1.425 1.00 0.58 H new ATOM 0 HD11 LEU A 33 -0.482 -2.707 2.584 1.00 0.63 H new ATOM 0 HD12 LEU A 33 -0.819 -4.028 3.728 1.00 0.63 H new ATOM 0 HD13 LEU A 33 0.843 -3.747 3.158 1.00 0.63 H new ATOM 0 HD21 LEU A 33 0.114 -3.161 0.281 1.00 0.93 H new ATOM 0 HD22 LEU A 33 1.457 -4.191 0.831 1.00 0.93 H new ATOM 0 HD23 LEU A 33 0.257 -4.831 -0.317 1.00 0.93 H new ATOM 505 N PRO A 34 -1.686 -8.622 3.203 1.00 0.42 N ATOM 506 CA PRO A 34 -2.717 -9.316 3.961 1.00 0.54 C ATOM 507 C PRO A 34 -3.637 -8.346 4.707 1.00 0.64 C ATOM 508 O PRO A 34 -4.821 -8.639 4.853 1.00 0.77 O ATOM 509 CB PRO A 34 -1.989 -10.302 4.873 1.00 0.72 C ATOM 510 CG PRO A 34 -0.561 -9.770 4.950 1.00 0.60 C ATOM 511 CD PRO A 34 -0.352 -8.963 3.669 1.00 0.44 C ATOM 0 HA PRO A 34 -3.397 -9.858 3.304 1.00 0.54 H new ATOM 0 HB2 PRO A 34 -2.450 -10.345 5.860 1.00 0.72 H new ATOM 0 HB3 PRO A 34 -2.014 -11.313 4.465 1.00 0.72 H new ATOM 0 HG2 PRO A 34 -0.422 -9.146 5.833 1.00 0.60 H new ATOM 0 HG3 PRO A 34 0.158 -10.586 5.020 1.00 0.60 H new ATOM 0 HD2 PRO A 34 0.237 -8.067 3.862 1.00 0.44 H new ATOM 0 HD3 PRO A 34 0.188 -9.545 2.922 1.00 0.44 H new ATOM 519 N CYS A 35 -3.142 -7.151 5.055 1.00 0.68 N ATOM 520 CA CYS A 35 -3.880 -6.035 5.657 1.00 0.92 C ATOM 521 C CYS A 35 -4.981 -5.470 4.725 1.00 0.89 C ATOM 522 O CYS A 35 -5.556 -4.425 5.013 1.00 1.32 O ATOM 523 CB CYS A 35 -2.826 -4.954 5.957 1.00 1.30 C ATOM 524 SG CYS A 35 -3.412 -3.617 7.056 1.00 1.57 S ATOM 0 H CYS A 35 -2.157 -6.925 4.915 1.00 0.68 H new ATOM 0 HA CYS A 35 -4.403 -6.371 6.553 1.00 0.92 H new ATOM 0 HB2 CYS A 35 -1.956 -5.428 6.412 1.00 1.30 H new ATOM 0 HB3 CYS A 35 -2.494 -4.516 5.016 1.00 1.30 H new ATOM 0 HG CYS A 35 -3.396 -4.030 8.289 1.00 1.57 H new ATOM 529 N MET A 36 -5.295 -6.121 3.596 1.00 0.74 N ATOM 530 CA MET A 36 -6.330 -5.698 2.651 1.00 0.82 C ATOM 531 C MET A 36 -6.129 -4.236 2.233 1.00 0.83 C ATOM 532 O MET A 36 -7.085 -3.495 2.018 1.00 1.09 O ATOM 533 CB MET A 36 -7.722 -5.931 3.269 1.00 0.93 C ATOM 534 CG MET A 36 -8.047 -7.405 3.538 1.00 1.93 C ATOM 535 SD MET A 36 -8.586 -8.332 2.075 1.00 3.47 S ATOM 536 CE MET A 36 -9.516 -9.663 2.880 1.00 4.60 C ATOM 0 H MET A 36 -4.822 -6.978 3.310 1.00 0.74 H new ATOM 0 HA MET A 36 -6.253 -6.299 1.745 1.00 0.82 H new ATOM 0 HB2 MET A 36 -7.789 -5.378 4.206 1.00 0.93 H new ATOM 0 HB3 MET A 36 -8.478 -5.519 2.601 1.00 0.93 H new ATOM 0 HG2 MET A 36 -7.164 -7.889 3.955 1.00 1.93 H new ATOM 0 HG3 MET A 36 -8.828 -7.460 4.296 1.00 1.93 H new ATOM 0 HE1 MET A 36 -9.922 -10.333 2.122 1.00 4.60 H new ATOM 0 HE2 MET A 36 -8.853 -10.222 3.541 1.00 4.60 H new ATOM 0 HE3 MET A 36 -10.333 -9.236 3.462 1.00 4.60 H new ATOM 546 N HIS A 37 -4.871 -3.821 2.076 1.00 0.79 N ATOM 547 CA HIS A 37 -4.511 -2.425 1.890 1.00 0.66 C ATOM 548 C HIS A 37 -3.664 -2.333 0.615 1.00 0.75 C ATOM 549 O HIS A 37 -2.453 -2.522 0.659 1.00 1.64 O ATOM 550 CB HIS A 37 -3.795 -1.912 3.173 1.00 0.62 C ATOM 551 CG HIS A 37 -4.622 -1.083 4.152 1.00 0.84 C ATOM 552 ND1 HIS A 37 -4.353 -0.801 5.516 1.00 1.05 N ATOM 553 CD2 HIS A 37 -5.761 -0.403 3.799 1.00 1.20 C ATOM 554 CE1 HIS A 37 -5.348 0.001 5.918 1.00 1.31 C ATOM 555 NE2 HIS A 37 -6.205 0.261 4.917 1.00 1.43 N ATOM 0 H HIS A 37 -4.071 -4.454 2.075 1.00 0.79 H new ATOM 0 HA HIS A 37 -5.378 -1.778 1.753 1.00 0.66 H new ATOM 0 HB2 HIS A 37 -3.404 -2.776 3.710 1.00 0.62 H new ATOM 0 HB3 HIS A 37 -2.938 -1.314 2.865 1.00 0.62 H new ATOM 0 HD1 HIS A 37 -3.568 -1.138 6.073 1.00 1.05 H new ATOM 0 HD2 HIS A 37 -6.223 -0.392 2.823 1.00 1.20 H new ATOM 0 HE1 HIS A 37 -5.448 0.390 6.921 1.00 1.31 H new ATOM 563 N LEU A 38 -4.301 -2.115 -0.545 1.00 0.88 N ATOM 564 CA LEU A 38 -3.571 -2.017 -1.812 1.00 0.91 C ATOM 565 C LEU A 38 -2.735 -0.743 -1.833 1.00 0.71 C ATOM 566 O LEU A 38 -3.252 0.316 -1.497 1.00 0.73 O ATOM 567 CB LEU A 38 -4.477 -2.087 -3.062 1.00 1.48 C ATOM 568 CG LEU A 38 -5.355 -0.859 -3.408 1.00 0.85 C ATOM 569 CD1 LEU A 38 -5.616 -0.827 -4.916 1.00 1.59 C ATOM 570 CD2 LEU A 38 -6.698 -0.887 -2.677 1.00 2.18 C ATOM 0 H LEU A 38 -5.311 -2.004 -0.629 1.00 0.88 H new ATOM 0 HA LEU A 38 -2.923 -2.892 -1.863 1.00 0.91 H new ATOM 0 HB2 LEU A 38 -3.840 -2.292 -3.922 1.00 1.48 H new ATOM 0 HB3 LEU A 38 -5.139 -2.945 -2.944 1.00 1.48 H new ATOM 0 HG LEU A 38 -4.813 0.031 -3.089 1.00 0.85 H new ATOM 0 HD11 LEU A 38 -6.234 0.037 -5.160 1.00 1.59 H new ATOM 0 HD12 LEU A 38 -4.667 -0.757 -5.448 1.00 1.59 H new ATOM 0 HD13 LEU A 38 -6.133 -1.739 -5.215 1.00 1.59 H new ATOM 0 HD21 LEU A 38 -7.280 -0.007 -2.950 1.00 2.18 H new ATOM 0 HD22 LEU A 38 -7.247 -1.786 -2.958 1.00 2.18 H new ATOM 0 HD23 LEU A 38 -6.526 -0.888 -1.601 1.00 2.18 H new ATOM 582 N PHE A 39 -1.470 -0.830 -2.253 1.00 0.65 N ATOM 583 CA PHE A 39 -0.535 0.293 -2.269 1.00 0.56 C ATOM 584 C PHE A 39 0.361 0.168 -3.515 1.00 0.66 C ATOM 585 O PHE A 39 0.543 -0.940 -4.012 1.00 1.01 O ATOM 586 CB PHE A 39 0.306 0.259 -0.977 1.00 0.59 C ATOM 587 CG PHE A 39 -0.396 0.491 0.362 1.00 0.81 C ATOM 588 CD1 PHE A 39 -1.515 1.334 0.470 1.00 2.29 C ATOM 589 CD2 PHE A 39 0.075 -0.147 1.528 1.00 1.31 C ATOM 590 CE1 PHE A 39 -2.194 1.500 1.688 1.00 2.64 C ATOM 591 CE2 PHE A 39 -0.574 0.047 2.761 1.00 1.36 C ATOM 592 CZ PHE A 39 -1.715 0.862 2.841 1.00 1.56 C ATOM 0 H PHE A 39 -1.062 -1.699 -2.597 1.00 0.65 H new ATOM 0 HA PHE A 39 -1.067 1.244 -2.312 1.00 0.56 H new ATOM 0 HB2 PHE A 39 0.798 -0.712 -0.928 1.00 0.59 H new ATOM 0 HB3 PHE A 39 1.091 1.009 -1.073 1.00 0.59 H new ATOM 0 HD1 PHE A 39 -1.861 1.866 -0.404 1.00 2.29 H new ATOM 0 HD2 PHE A 39 0.941 -0.790 1.474 1.00 1.31 H new ATOM 0 HE1 PHE A 39 -3.080 2.116 1.736 1.00 2.64 H new ATOM 0 HE2 PHE A 39 -0.193 -0.433 3.650 1.00 1.36 H new ATOM 0 HZ PHE A 39 -2.221 0.997 3.786 1.00 1.56 H new ATOM 602 N HIS A 40 0.913 1.270 -4.045 1.00 0.57 N ATOM 603 CA HIS A 40 1.673 1.245 -5.308 1.00 0.59 C ATOM 604 C HIS A 40 2.834 0.261 -5.270 1.00 0.64 C ATOM 605 O HIS A 40 3.490 0.128 -4.242 1.00 0.80 O ATOM 606 CB HIS A 40 2.332 2.590 -5.614 1.00 0.58 C ATOM 607 CG HIS A 40 1.443 3.684 -6.112 1.00 0.50 C ATOM 608 ND1 HIS A 40 1.254 4.890 -5.451 1.00 0.54 N ATOM 609 CD2 HIS A 40 0.894 3.745 -7.356 1.00 0.56 C ATOM 610 CE1 HIS A 40 0.578 5.670 -6.316 1.00 0.65 C ATOM 611 NE2 HIS A 40 0.346 5.000 -7.469 1.00 0.63 N ATOM 0 H HIS A 40 0.848 2.194 -3.618 1.00 0.57 H new ATOM 0 HA HIS A 40 0.929 0.970 -6.056 1.00 0.59 H new ATOM 0 HB2 HIS A 40 2.824 2.940 -4.707 1.00 0.58 H new ATOM 0 HB3 HIS A 40 3.113 2.424 -6.356 1.00 0.58 H new ATOM 0 HD1 HIS A 40 1.562 5.134 -4.510 1.00 0.54 H new ATOM 0 HD2 HIS A 40 0.890 2.965 -8.103 1.00 0.56 H new ATOM 0 HE1 HIS A 40 0.266 6.685 -6.118 1.00 0.65 H new ATOM 0 HE2 HIS A 40 -0.150 5.364 -8.282 1.00 0.63 H new ATOM 619 N GLN A 41 3.214 -0.261 -6.438 1.00 0.63 N ATOM 620 CA GLN A 41 4.373 -1.130 -6.646 1.00 0.71 C ATOM 621 C GLN A 41 5.730 -0.408 -6.554 1.00 0.91 C ATOM 622 O GLN A 41 6.742 -0.929 -7.009 1.00 1.94 O ATOM 623 CB GLN A 41 4.208 -1.821 -8.012 1.00 0.64 C ATOM 624 CG GLN A 41 3.966 -3.314 -7.791 1.00 0.91 C ATOM 625 CD GLN A 41 3.867 -4.081 -9.104 1.00 0.88 C ATOM 626 OE1 GLN A 41 4.874 -4.438 -9.700 1.00 1.41 O ATOM 627 NE2 GLN A 41 2.661 -4.378 -9.569 1.00 1.02 N ATOM 0 H GLN A 41 2.700 -0.082 -7.301 1.00 0.63 H new ATOM 0 HA GLN A 41 4.394 -1.857 -5.834 1.00 0.71 H new ATOM 0 HB2 GLN A 41 3.373 -1.381 -8.557 1.00 0.64 H new ATOM 0 HB3 GLN A 41 5.100 -1.671 -8.620 1.00 0.64 H new ATOM 0 HG2 GLN A 41 4.777 -3.727 -7.191 1.00 0.91 H new ATOM 0 HG3 GLN A 41 3.047 -3.451 -7.222 1.00 0.91 H new ATOM 0 HE21 GLN A 41 1.830 -4.074 -9.062 1.00 1.02 H new ATOM 0 HE22 GLN A 41 2.565 -4.910 -10.434 1.00 1.02 H new ATOM 636 N VAL A 42 5.775 0.771 -5.938 1.00 0.66 N ATOM 637 CA VAL A 42 6.992 1.526 -5.672 1.00 0.66 C ATOM 638 C VAL A 42 6.975 1.895 -4.193 1.00 0.61 C ATOM 639 O VAL A 42 7.829 1.446 -3.433 1.00 0.57 O ATOM 640 CB VAL A 42 7.078 2.746 -6.607 1.00 0.66 C ATOM 641 CG1 VAL A 42 8.310 3.604 -6.298 1.00 0.89 C ATOM 642 CG2 VAL A 42 7.152 2.292 -8.069 1.00 0.74 C ATOM 0 H VAL A 42 4.935 1.241 -5.600 1.00 0.66 H new ATOM 0 HA VAL A 42 7.889 0.941 -5.876 1.00 0.66 H new ATOM 0 HB VAL A 42 6.180 3.342 -6.444 1.00 0.66 H new ATOM 0 HG11 VAL A 42 8.339 4.456 -6.977 1.00 0.89 H new ATOM 0 HG12 VAL A 42 8.256 3.961 -5.269 1.00 0.89 H new ATOM 0 HG13 VAL A 42 9.212 3.006 -6.428 1.00 0.89 H new ATOM 0 HG21 VAL A 42 7.212 3.165 -8.719 1.00 0.74 H new ATOM 0 HG22 VAL A 42 8.036 1.671 -8.213 1.00 0.74 H new ATOM 0 HG23 VAL A 42 6.260 1.716 -8.317 1.00 0.74 H new ATOM 652 N CYS A 43 5.952 2.645 -3.771 1.00 0.62 N ATOM 653 CA CYS A 43 5.743 3.021 -2.381 1.00 0.57 C ATOM 654 C CYS A 43 5.834 1.777 -1.491 1.00 0.54 C ATOM 655 O CYS A 43 6.593 1.728 -0.526 1.00 0.50 O ATOM 656 CB CYS A 43 4.337 3.625 -2.254 1.00 0.48 C ATOM 657 SG CYS A 43 4.065 4.983 -3.423 1.00 0.53 S ATOM 0 H CYS A 43 5.238 3.011 -4.401 1.00 0.62 H new ATOM 0 HA CYS A 43 6.501 3.741 -2.071 1.00 0.57 H new ATOM 0 HB2 CYS A 43 3.593 2.847 -2.424 1.00 0.48 H new ATOM 0 HB3 CYS A 43 4.191 3.989 -1.237 1.00 0.48 H new ATOM 662 N VAL A 44 5.022 0.768 -1.804 1.00 0.56 N ATOM 663 CA VAL A 44 4.931 -0.422 -0.980 1.00 0.54 C ATOM 664 C VAL A 44 6.129 -1.334 -1.159 1.00 0.48 C ATOM 665 O VAL A 44 6.407 -2.153 -0.295 1.00 0.47 O ATOM 666 CB VAL A 44 3.622 -1.161 -1.241 1.00 0.66 C ATOM 667 CG1 VAL A 44 3.712 -2.259 -2.295 1.00 0.63 C ATOM 668 CG2 VAL A 44 3.195 -1.812 0.066 1.00 0.92 C ATOM 0 H VAL A 44 4.419 0.758 -2.626 1.00 0.56 H new ATOM 0 HA VAL A 44 4.937 -0.100 0.061 1.00 0.54 H new ATOM 0 HB VAL A 44 2.914 -0.423 -1.618 1.00 0.66 H new ATOM 0 HG11 VAL A 44 2.736 -2.730 -2.414 1.00 0.63 H new ATOM 0 HG12 VAL A 44 4.025 -1.826 -3.245 1.00 0.63 H new ATOM 0 HG13 VAL A 44 4.439 -3.007 -1.980 1.00 0.63 H new ATOM 0 HG21 VAL A 44 2.259 -2.351 -0.084 1.00 0.92 H new ATOM 0 HG22 VAL A 44 3.966 -2.509 0.394 1.00 0.92 H new ATOM 0 HG23 VAL A 44 3.053 -1.044 0.826 1.00 0.92 H new ATOM 678 N ASP A 45 6.823 -1.217 -2.285 1.00 0.48 N ATOM 679 CA ASP A 45 8.020 -1.997 -2.535 1.00 0.49 C ATOM 680 C ASP A 45 9.053 -1.636 -1.472 1.00 0.39 C ATOM 681 O ASP A 45 9.467 -2.476 -0.671 1.00 0.43 O ATOM 682 CB ASP A 45 8.531 -1.741 -3.954 1.00 0.60 C ATOM 683 CG ASP A 45 9.609 -2.757 -4.302 1.00 1.02 C ATOM 684 OD1 ASP A 45 10.765 -2.325 -4.496 1.00 1.75 O ATOM 685 OD2 ASP A 45 9.251 -3.956 -4.347 1.00 2.25 O ATOM 0 H ASP A 45 6.571 -0.582 -3.043 1.00 0.48 H new ATOM 0 HA ASP A 45 7.809 -3.064 -2.469 1.00 0.49 H new ATOM 0 HB2 ASP A 45 7.708 -1.811 -4.665 1.00 0.60 H new ATOM 0 HB3 ASP A 45 8.932 -0.730 -4.030 1.00 0.60 H new ATOM 690 N GLN A 46 9.401 -0.349 -1.390 1.00 0.36 N ATOM 691 CA GLN A 46 10.317 0.105 -0.358 1.00 0.42 C ATOM 692 C GLN A 46 9.723 -0.028 1.039 1.00 0.39 C ATOM 693 O GLN A 46 10.476 -0.163 2.000 1.00 0.46 O ATOM 694 CB GLN A 46 10.807 1.532 -0.630 1.00 0.55 C ATOM 695 CG GLN A 46 11.726 1.555 -1.859 1.00 0.67 C ATOM 696 CD GLN A 46 12.354 2.927 -2.089 1.00 1.38 C ATOM 697 OE1 GLN A 46 12.417 3.765 -1.199 1.00 2.38 O ATOM 698 NE2 GLN A 46 12.850 3.183 -3.294 1.00 2.24 N ATOM 0 H GLN A 46 9.065 0.381 -2.018 1.00 0.36 H new ATOM 0 HA GLN A 46 11.185 -0.553 -0.394 1.00 0.42 H new ATOM 0 HB2 GLN A 46 9.955 2.192 -0.793 1.00 0.55 H new ATOM 0 HB3 GLN A 46 11.343 1.912 0.240 1.00 0.55 H new ATOM 0 HG2 GLN A 46 12.515 0.814 -1.733 1.00 0.67 H new ATOM 0 HG3 GLN A 46 11.155 1.267 -2.742 1.00 0.67 H new ATOM 0 HE21 GLN A 46 12.793 2.478 -4.029 1.00 2.24 H new ATOM 0 HE22 GLN A 46 13.288 4.084 -3.484 1.00 2.24 H new ATOM 707 N ALA A 47 8.401 -0.017 1.196 1.00 0.33 N ATOM 708 CA ALA A 47 7.813 -0.266 2.501 1.00 0.35 C ATOM 709 C ALA A 47 8.150 -1.675 2.997 1.00 0.33 C ATOM 710 O ALA A 47 8.688 -1.828 4.088 1.00 0.40 O ATOM 711 CB ALA A 47 6.308 -0.056 2.426 1.00 0.43 C ATOM 0 H ALA A 47 7.731 0.159 0.448 1.00 0.33 H new ATOM 0 HA ALA A 47 8.233 0.438 3.220 1.00 0.35 H new ATOM 0 HB1 ALA A 47 5.865 -0.243 3.404 1.00 0.43 H new ATOM 0 HB2 ALA A 47 6.098 0.970 2.122 1.00 0.43 H new ATOM 0 HB3 ALA A 47 5.880 -0.745 1.697 1.00 0.43 H new ATOM 717 N LEU A 48 7.840 -2.700 2.201 1.00 0.31 N ATOM 718 CA LEU A 48 8.058 -4.102 2.524 1.00 0.37 C ATOM 719 C LEU A 48 9.523 -4.323 2.864 1.00 0.45 C ATOM 720 O LEU A 48 9.828 -4.839 3.936 1.00 0.52 O ATOM 721 CB LEU A 48 7.577 -4.963 1.342 1.00 0.43 C ATOM 722 CG LEU A 48 7.595 -6.484 1.586 1.00 0.54 C ATOM 723 CD1 LEU A 48 6.725 -7.156 0.518 1.00 0.86 C ATOM 724 CD2 LEU A 48 8.992 -7.107 1.505 1.00 0.80 C ATOM 0 H LEU A 48 7.416 -2.567 1.283 1.00 0.31 H new ATOM 0 HA LEU A 48 7.484 -4.398 3.402 1.00 0.37 H new ATOM 0 HB2 LEU A 48 6.560 -4.665 1.086 1.00 0.43 H new ATOM 0 HB3 LEU A 48 8.201 -4.743 0.476 1.00 0.43 H new ATOM 0 HG LEU A 48 7.224 -6.642 2.599 1.00 0.54 H new ATOM 0 HD11 LEU A 48 6.725 -8.235 0.674 1.00 0.86 H new ATOM 0 HD12 LEU A 48 5.705 -6.779 0.590 1.00 0.86 H new ATOM 0 HD13 LEU A 48 7.125 -6.933 -0.471 1.00 0.86 H new ATOM 0 HD21 LEU A 48 8.923 -8.179 1.688 1.00 0.80 H new ATOM 0 HD22 LEU A 48 9.411 -6.934 0.514 1.00 0.80 H new ATOM 0 HD23 LEU A 48 9.638 -6.652 2.256 1.00 0.80 H new ATOM 736 N ILE A 49 10.438 -3.930 1.973 1.00 0.50 N ATOM 737 CA ILE A 49 11.860 -4.128 2.228 1.00 0.62 C ATOM 738 C ILE A 49 12.316 -3.335 3.460 1.00 0.62 C ATOM 739 O ILE A 49 13.228 -3.763 4.158 1.00 0.70 O ATOM 740 CB ILE A 49 12.706 -3.821 0.977 1.00 0.71 C ATOM 741 CG1 ILE A 49 12.797 -2.320 0.681 1.00 0.69 C ATOM 742 CG2 ILE A 49 12.178 -4.596 -0.241 1.00 0.75 C ATOM 743 CD1 ILE A 49 14.090 -1.696 1.218 1.00 0.79 C ATOM 0 H ILE A 49 10.221 -3.480 1.084 1.00 0.50 H new ATOM 0 HA ILE A 49 12.020 -5.182 2.455 1.00 0.62 H new ATOM 0 HB ILE A 49 13.721 -4.157 1.189 1.00 0.71 H new ATOM 0 HG12 ILE A 49 12.740 -2.161 -0.396 1.00 0.69 H new ATOM 0 HG13 ILE A 49 11.940 -1.812 1.124 1.00 0.69 H new ATOM 0 HG21 ILE A 49 12.790 -4.364 -1.113 1.00 0.75 H new ATOM 0 HG22 ILE A 49 12.224 -5.666 -0.039 1.00 0.75 H new ATOM 0 HG23 ILE A 49 11.145 -4.308 -0.436 1.00 0.75 H new ATOM 0 HD11 ILE A 49 14.106 -0.632 0.982 1.00 0.79 H new ATOM 0 HD12 ILE A 49 14.137 -1.829 2.299 1.00 0.79 H new ATOM 0 HD13 ILE A 49 14.948 -2.183 0.755 1.00 0.79 H new ATOM 755 N THR A 50 11.704 -2.178 3.744 1.00 0.57 N ATOM 756 CA THR A 50 12.030 -1.411 4.940 1.00 0.61 C ATOM 757 C THR A 50 11.669 -2.222 6.183 1.00 0.61 C ATOM 758 O THR A 50 12.412 -2.243 7.166 1.00 0.72 O ATOM 759 CB THR A 50 11.315 -0.050 4.917 1.00 0.61 C ATOM 760 OG1 THR A 50 12.043 0.823 4.086 1.00 0.64 O ATOM 761 CG2 THR A 50 11.186 0.609 6.292 1.00 0.74 C ATOM 0 H THR A 50 10.982 -1.758 3.159 1.00 0.57 H new ATOM 0 HA THR A 50 13.101 -1.212 4.965 1.00 0.61 H new ATOM 0 HB THR A 50 10.305 -0.236 4.553 1.00 0.61 H new ATOM 0 HG1 THR A 50 11.715 0.748 3.166 1.00 0.64 H new ATOM 0 HG21 THR A 50 10.671 1.564 6.191 1.00 0.74 H new ATOM 0 HG22 THR A 50 10.617 -0.042 6.955 1.00 0.74 H new ATOM 0 HG23 THR A 50 12.179 0.775 6.711 1.00 0.74 H new ATOM 769 N ASN A 51 10.496 -2.851 6.180 1.00 0.56 N ATOM 770 CA ASN A 51 10.116 -3.813 7.191 1.00 0.63 C ATOM 771 C ASN A 51 8.847 -4.500 6.716 1.00 0.56 C ATOM 772 O ASN A 51 7.884 -3.831 6.350 1.00 0.61 O ATOM 773 CB ASN A 51 9.846 -3.122 8.537 1.00 0.80 C ATOM 774 CG ASN A 51 10.734 -3.697 9.627 1.00 1.76 C ATOM 775 OD1 ASN A 51 10.559 -4.841 10.026 1.00 2.77 O ATOM 776 ND2 ASN A 51 11.661 -2.908 10.149 1.00 2.45 N ATOM 0 H ASN A 51 9.782 -2.701 5.467 1.00 0.56 H new ATOM 0 HA ASN A 51 10.925 -4.529 7.338 1.00 0.63 H new ATOM 0 HB2 ASN A 51 10.025 -2.051 8.443 1.00 0.80 H new ATOM 0 HB3 ASN A 51 8.799 -3.247 8.811 1.00 0.80 H new ATOM 0 HD21 ASN A 51 12.254 -3.249 10.906 1.00 2.45 H new ATOM 0 HD22 ASN A 51 11.782 -1.959 9.794 1.00 2.45 H new ATOM 783 N LYS A 52 8.812 -5.826 6.787 1.00 0.56 N ATOM 784 CA LYS A 52 7.612 -6.612 6.546 1.00 0.64 C ATOM 785 C LYS A 52 6.525 -6.311 7.587 1.00 0.71 C ATOM 786 O LYS A 52 6.357 -7.050 8.555 1.00 1.72 O ATOM 787 CB LYS A 52 8.002 -8.092 6.494 1.00 0.79 C ATOM 788 CG LYS A 52 8.907 -8.539 7.660 1.00 2.20 C ATOM 789 CD LYS A 52 8.287 -9.772 8.291 1.00 3.14 C ATOM 790 CE LYS A 52 9.000 -10.270 9.542 1.00 4.38 C ATOM 791 NZ LYS A 52 8.387 -9.677 10.746 1.00 5.83 N ATOM 0 H LYS A 52 9.629 -6.391 7.017 1.00 0.56 H new ATOM 0 HA LYS A 52 7.172 -6.340 5.587 1.00 0.64 H new ATOM 0 HB2 LYS A 52 7.095 -8.697 6.497 1.00 0.79 H new ATOM 0 HB3 LYS A 52 8.514 -8.290 5.552 1.00 0.79 H new ATOM 0 HG2 LYS A 52 9.911 -8.760 7.299 1.00 2.20 H new ATOM 0 HG3 LYS A 52 9.001 -7.741 8.396 1.00 2.20 H new ATOM 0 HD2 LYS A 52 7.249 -9.553 8.543 1.00 3.14 H new ATOM 0 HD3 LYS A 52 8.273 -10.574 7.553 1.00 3.14 H new ATOM 0 HE2 LYS A 52 8.943 -11.357 9.594 1.00 4.38 H new ATOM 0 HE3 LYS A 52 10.057 -10.008 9.496 1.00 4.38 H new ATOM 0 HZ1 LYS A 52 8.859 -10.049 11.595 1.00 5.83 H new ATOM 0 HZ2 LYS A 52 8.493 -8.643 10.716 1.00 5.83 H new ATOM 0 HZ3 LYS A 52 7.376 -9.920 10.777 1.00 5.83 H new ATOM 805 N LYS A 53 5.760 -5.234 7.379 1.00 0.61 N ATOM 806 CA LYS A 53 4.576 -4.886 8.153 1.00 0.67 C ATOM 807 C LYS A 53 3.726 -3.926 7.320 1.00 0.81 C ATOM 808 O LYS A 53 4.286 -3.083 6.624 1.00 1.22 O ATOM 809 CB LYS A 53 4.989 -4.246 9.490 1.00 1.15 C ATOM 810 CG LYS A 53 5.731 -2.914 9.309 1.00 2.47 C ATOM 811 CD LYS A 53 6.424 -2.487 10.606 1.00 2.84 C ATOM 812 CE LYS A 53 7.109 -1.137 10.372 1.00 4.25 C ATOM 813 NZ LYS A 53 7.886 -0.697 11.551 1.00 4.79 N ATOM 0 H LYS A 53 5.960 -4.560 6.640 1.00 0.61 H new ATOM 0 HA LYS A 53 3.994 -5.778 8.383 1.00 0.67 H new ATOM 0 HB2 LYS A 53 4.100 -4.081 10.099 1.00 1.15 H new ATOM 0 HB3 LYS A 53 5.626 -4.940 10.038 1.00 1.15 H new ATOM 0 HG2 LYS A 53 6.470 -3.011 8.514 1.00 2.47 H new ATOM 0 HG3 LYS A 53 5.027 -2.142 8.998 1.00 2.47 H new ATOM 0 HD2 LYS A 53 5.698 -2.408 11.415 1.00 2.84 H new ATOM 0 HD3 LYS A 53 7.156 -3.236 10.908 1.00 2.84 H new ATOM 0 HE2 LYS A 53 7.771 -1.211 9.509 1.00 4.25 H new ATOM 0 HE3 LYS A 53 6.357 -0.386 10.133 1.00 4.25 H new ATOM 0 HZ1 LYS A 53 8.333 0.220 11.350 1.00 4.79 H new ATOM 0 HZ2 LYS A 53 7.251 -0.601 12.369 1.00 4.79 H new ATOM 0 HZ3 LYS A 53 8.621 -1.401 11.765 1.00 4.79 H new ATOM 827 N CYS A 54 2.396 -4.025 7.378 1.00 0.65 N ATOM 828 CA CYS A 54 1.539 -3.055 6.710 1.00 0.81 C ATOM 829 C CYS A 54 1.555 -1.771 7.551 1.00 1.01 C ATOM 830 O CYS A 54 1.273 -1.833 8.755 1.00 1.16 O ATOM 831 CB CYS A 54 0.110 -3.610 6.591 1.00 0.91 C ATOM 832 SG CYS A 54 -1.017 -2.360 5.866 1.00 1.10 S ATOM 0 H CYS A 54 1.897 -4.761 7.877 1.00 0.65 H new ATOM 0 HA CYS A 54 1.898 -2.848 5.702 1.00 0.81 H new ATOM 0 HB2 CYS A 54 0.114 -4.506 5.970 1.00 0.91 H new ATOM 0 HB3 CYS A 54 -0.253 -3.906 7.575 1.00 0.91 H new ATOM 0 HG CYS A 54 -2.075 -2.245 6.612 1.00 1.10 H new ATOM 837 N PRO A 55 1.853 -0.606 6.951 1.00 1.16 N ATOM 838 CA PRO A 55 1.722 0.670 7.623 1.00 1.57 C ATOM 839 C PRO A 55 0.237 0.938 7.840 1.00 2.18 C ATOM 840 O PRO A 55 -0.572 0.752 6.931 1.00 4.07 O ATOM 841 CB PRO A 55 2.369 1.694 6.689 1.00 1.65 C ATOM 842 CG PRO A 55 2.142 1.090 5.306 1.00 1.57 C ATOM 843 CD PRO A 55 2.225 -0.414 5.559 1.00 1.22 C ATOM 0 HA PRO A 55 2.205 0.708 8.600 1.00 1.57 H new ATOM 0 HB2 PRO A 55 1.904 2.675 6.782 1.00 1.65 H new ATOM 0 HB3 PRO A 55 3.430 1.822 6.904 1.00 1.65 H new ATOM 0 HG2 PRO A 55 1.173 1.376 4.897 1.00 1.57 H new ATOM 0 HG3 PRO A 55 2.899 1.420 4.594 1.00 1.57 H new ATOM 0 HD2 PRO A 55 1.553 -0.959 4.896 1.00 1.22 H new ATOM 0 HD3 PRO A 55 3.231 -0.787 5.369 1.00 1.22 H new ATOM 851 N ILE A 56 -0.112 1.360 9.057 1.00 1.28 N ATOM 852 CA ILE A 56 -1.475 1.394 9.562 1.00 1.48 C ATOM 853 C ILE A 56 -2.126 0.011 9.345 1.00 1.90 C ATOM 854 O ILE A 56 -2.631 -0.338 8.260 1.00 3.44 O ATOM 855 CB ILE A 56 -2.239 2.638 9.063 1.00 1.62 C ATOM 856 CG1 ILE A 56 -1.492 3.936 9.452 1.00 2.26 C ATOM 857 CG2 ILE A 56 -3.616 2.697 9.743 1.00 2.31 C ATOM 858 CD1 ILE A 56 -0.530 4.461 8.380 1.00 3.31 C ATOM 0 H ILE A 56 0.572 1.697 9.735 1.00 1.28 H new ATOM 0 HA ILE A 56 -1.502 1.544 10.641 1.00 1.48 H new ATOM 0 HB ILE A 56 -2.326 2.562 7.979 1.00 1.62 H new ATOM 0 HG12 ILE A 56 -2.226 4.710 9.674 1.00 2.26 H new ATOM 0 HG13 ILE A 56 -0.931 3.757 10.369 1.00 2.26 H new ATOM 0 HG21 ILE A 56 -4.158 3.575 9.392 1.00 2.31 H new ATOM 0 HG22 ILE A 56 -4.182 1.799 9.497 1.00 2.31 H new ATOM 0 HG23 ILE A 56 -3.486 2.759 10.823 1.00 2.31 H new ATOM 0 HD11 ILE A 56 -0.050 5.372 8.737 1.00 3.31 H new ATOM 0 HD12 ILE A 56 0.230 3.708 8.173 1.00 3.31 H new ATOM 0 HD13 ILE A 56 -1.085 4.676 7.467 1.00 3.31 H new ATOM 870 N CYS A 57 -2.010 -0.781 10.423 1.00 1.25 N ATOM 871 CA CYS A 57 -2.367 -2.183 10.643 1.00 1.21 C ATOM 872 C CYS A 57 -1.515 -2.680 11.814 1.00 1.31 C ATOM 873 O CYS A 57 -2.043 -3.041 12.858 1.00 2.24 O ATOM 874 CB CYS A 57 -1.999 -3.060 9.444 1.00 1.11 C ATOM 875 SG CYS A 57 -3.308 -3.123 8.191 1.00 1.51 S ATOM 0 H CYS A 57 -1.607 -0.393 11.276 1.00 1.25 H new ATOM 0 HA CYS A 57 -3.441 -2.245 10.817 1.00 1.21 H new ATOM 0 HB2 CYS A 57 -1.085 -2.680 8.989 1.00 1.11 H new ATOM 0 HB3 CYS A 57 -1.786 -4.071 9.791 1.00 1.11 H new ATOM 0 HG CYS A 57 -2.777 -3.302 7.018 1.00 1.51 H new ATOM 880 N ARG A 58 -0.188 -2.723 11.610 1.00 1.11 N ATOM 881 CA ARG A 58 0.761 -3.471 12.438 1.00 1.13 C ATOM 882 C ARG A 58 0.514 -4.975 12.290 1.00 1.25 C ATOM 883 O ARG A 58 0.366 -5.687 13.279 1.00 2.15 O ATOM 884 CB ARG A 58 0.714 -3.019 13.910 1.00 1.40 C ATOM 885 CG ARG A 58 2.000 -3.404 14.655 1.00 1.32 C ATOM 886 CD ARG A 58 1.786 -3.299 16.168 1.00 1.81 C ATOM 887 NE ARG A 58 3.060 -3.351 16.901 1.00 2.03 N ATOM 888 CZ ARG A 58 3.193 -3.161 18.220 1.00 2.78 C ATOM 889 NH1 ARG A 58 4.407 -3.119 18.772 1.00 3.44 N ATOM 890 NH2 ARG A 58 2.111 -3.007 18.984 1.00 3.42 N ATOM 0 H ARG A 58 0.262 -2.224 10.843 1.00 1.11 H new ATOM 0 HA ARG A 58 1.770 -3.257 12.085 1.00 1.13 H new ATOM 0 HB2 ARG A 58 0.574 -1.939 13.956 1.00 1.40 H new ATOM 0 HB3 ARG A 58 -0.145 -3.473 14.404 1.00 1.40 H new ATOM 0 HG2 ARG A 58 2.291 -4.421 14.391 1.00 1.32 H new ATOM 0 HG3 ARG A 58 2.816 -2.749 14.349 1.00 1.32 H new ATOM 0 HD2 ARG A 58 1.271 -2.367 16.399 1.00 1.81 H new ATOM 0 HD3 ARG A 58 1.140 -4.111 16.502 1.00 1.81 H new ATOM 0 HE ARG A 58 3.905 -3.546 16.365 1.00 2.03 H new ATOM 0 HH11 ARG A 58 5.236 -3.232 18.189 1.00 3.44 H new ATOM 0 HH12 ARG A 58 4.506 -2.974 19.777 1.00 3.44 H new ATOM 0 HH21 ARG A 58 1.182 -3.034 18.564 1.00 3.42 H new ATOM 0 HH22 ARG A 58 2.212 -2.862 19.989 1.00 3.42 H new ATOM 904 N VAL A 59 0.518 -5.469 11.053 1.00 0.80 N ATOM 905 CA VAL A 59 0.367 -6.887 10.757 1.00 0.75 C ATOM 906 C VAL A 59 1.466 -7.257 9.774 1.00 0.61 C ATOM 907 O VAL A 59 1.869 -6.426 8.963 1.00 0.54 O ATOM 908 CB VAL A 59 -1.035 -7.179 10.197 1.00 0.77 C ATOM 909 CG1 VAL A 59 -1.217 -8.678 9.924 1.00 1.23 C ATOM 910 CG2 VAL A 59 -2.118 -6.748 11.195 1.00 1.43 C ATOM 0 H VAL A 59 0.627 -4.888 10.222 1.00 0.80 H new ATOM 0 HA VAL A 59 0.462 -7.491 11.659 1.00 0.75 H new ATOM 0 HB VAL A 59 -1.132 -6.617 9.268 1.00 0.77 H new ATOM 0 HG11 VAL A 59 -2.217 -8.857 9.529 1.00 1.23 H new ATOM 0 HG12 VAL A 59 -0.475 -9.008 9.197 1.00 1.23 H new ATOM 0 HG13 VAL A 59 -1.089 -9.235 10.852 1.00 1.23 H new ATOM 0 HG21 VAL A 59 -3.102 -6.963 10.779 1.00 1.43 H new ATOM 0 HG22 VAL A 59 -1.991 -7.296 12.129 1.00 1.43 H new ATOM 0 HG23 VAL A 59 -2.031 -5.679 11.387 1.00 1.43 H new ATOM 920 N ASP A 60 1.983 -8.478 9.888 1.00 0.65 N ATOM 921 CA ASP A 60 3.056 -8.975 9.042 1.00 0.59 C ATOM 922 C ASP A 60 2.520 -9.204 7.629 1.00 0.53 C ATOM 923 O ASP A 60 1.346 -9.532 7.465 1.00 0.60 O ATOM 924 CB ASP A 60 3.594 -10.277 9.640 1.00 0.78 C ATOM 925 CG ASP A 60 5.010 -10.555 9.159 1.00 0.96 C ATOM 926 OD1 ASP A 60 5.234 -10.451 7.933 1.00 1.40 O ATOM 927 OD2 ASP A 60 5.873 -10.779 10.042 1.00 2.20 O ATOM 0 H ASP A 60 1.662 -9.155 10.580 1.00 0.65 H new ATOM 0 HA ASP A 60 3.868 -8.250 8.989 1.00 0.59 H new ATOM 0 HB2 ASP A 60 3.582 -10.214 10.728 1.00 0.78 H new ATOM 0 HB3 ASP A 60 2.943 -11.105 9.362 1.00 0.78 H new ATOM 932 N ILE A 61 3.361 -9.018 6.612 1.00 0.47 N ATOM 933 CA ILE A 61 2.982 -9.160 5.216 1.00 0.45 C ATOM 934 C ILE A 61 3.870 -10.106 4.408 1.00 0.49 C ATOM 935 O ILE A 61 3.565 -10.393 3.251 1.00 0.53 O ATOM 936 CB ILE A 61 2.971 -7.783 4.573 1.00 0.43 C ATOM 937 CG1 ILE A 61 4.385 -7.190 4.516 1.00 0.53 C ATOM 938 CG2 ILE A 61 2.039 -6.831 5.331 1.00 0.38 C ATOM 939 CD1 ILE A 61 4.375 -6.092 3.475 1.00 0.44 C ATOM 0 H ILE A 61 4.339 -8.760 6.742 1.00 0.47 H new ATOM 0 HA ILE A 61 1.992 -9.616 5.206 1.00 0.45 H new ATOM 0 HB ILE A 61 2.600 -7.900 3.555 1.00 0.43 H new ATOM 0 HG12 ILE A 61 4.674 -6.793 5.489 1.00 0.53 H new ATOM 0 HG13 ILE A 61 5.113 -7.958 4.256 1.00 0.53 H new ATOM 0 HG21 ILE A 61 2.049 -5.853 4.851 1.00 0.38 H new ATOM 0 HG22 ILE A 61 1.025 -7.230 5.320 1.00 0.38 H new ATOM 0 HG23 ILE A 61 2.379 -6.733 6.362 1.00 0.38 H new ATOM 0 HD11 ILE A 61 5.367 -5.646 3.407 1.00 0.44 H new ATOM 0 HD12 ILE A 61 4.098 -6.511 2.507 1.00 0.44 H new ATOM 0 HD13 ILE A 61 3.652 -5.327 3.760 1.00 0.44 H new ATOM 951 N GLU A 62 4.991 -10.533 4.980 1.00 0.54 N ATOM 952 CA GLU A 62 5.868 -11.535 4.386 1.00 0.63 C ATOM 953 C GLU A 62 5.095 -12.841 4.157 1.00 0.72 C ATOM 954 O GLU A 62 4.034 -13.066 4.741 1.00 1.63 O ATOM 955 CB GLU A 62 7.066 -11.720 5.325 1.00 0.68 C ATOM 956 CG GLU A 62 8.281 -12.437 4.730 1.00 0.94 C ATOM 957 CD GLU A 62 9.328 -12.670 5.824 1.00 1.65 C ATOM 958 OE1 GLU A 62 9.332 -13.783 6.392 1.00 2.53 O ATOM 959 OE2 GLU A 62 10.079 -11.711 6.112 1.00 2.65 O ATOM 0 H GLU A 62 5.320 -10.188 5.882 1.00 0.54 H new ATOM 0 HA GLU A 62 6.231 -11.216 3.409 1.00 0.63 H new ATOM 0 HB2 GLU A 62 7.384 -10.738 5.674 1.00 0.68 H new ATOM 0 HB3 GLU A 62 6.733 -12.277 6.201 1.00 0.68 H new ATOM 0 HG2 GLU A 62 7.977 -13.389 4.295 1.00 0.94 H new ATOM 0 HG3 GLU A 62 8.709 -11.841 3.924 1.00 0.94 H new