USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 335 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 36 THR OG1 : rot 75:sc= 1.23 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 1.02 USER MOD Single : A 15 HIS : no HE2:sc= 0.99 K(o=0.99,f=-3.1!) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 88:sc= 0.681 USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= -1.41 (180deg=-1.6) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00932 USER MOD Single : A 39 SER OG : rot -140:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 155:sc=-0.00932 (180deg=-0.501) USER MOD Single : A 45 LYS NZ :NH3+ -159:sc= 0.104 (180deg=-0.368) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.259 USER MOD Single : A 53 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.33) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.886 3.902 10.627 1.00 0.00 N ATOM 78 CA GLU A 5 1.398 3.864 10.816 1.00 0.00 C ATOM 79 C GLU A 5 0.699 3.613 9.476 1.00 0.00 C ATOM 80 O GLU A 5 0.219 2.529 9.212 1.00 0.00 O ATOM 81 CB GLU A 5 0.929 5.205 11.383 1.00 0.00 C ATOM 82 CG GLU A 5 1.431 5.357 12.821 1.00 0.00 C ATOM 83 CD GLU A 5 2.954 5.492 12.818 1.00 0.00 C ATOM 84 OE1 GLU A 5 3.461 6.240 11.997 1.00 0.00 O ATOM 85 OE2 GLU A 5 3.588 4.845 13.635 1.00 0.00 O ATOM 0 HA GLU A 5 1.148 3.057 11.505 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.304 6.023 10.768 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.159 5.261 11.359 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.979 6.234 13.285 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.133 4.493 13.415 1.00 0.00 H new ATOM 92 N GLU A 6 0.623 4.610 8.636 1.00 0.00 N ATOM 93 CA GLU A 6 -0.067 4.423 7.322 1.00 0.00 C ATOM 94 C GLU A 6 0.408 3.123 6.663 1.00 0.00 C ATOM 95 O GLU A 6 -0.325 2.480 5.938 1.00 0.00 O ATOM 96 CB GLU A 6 0.199 5.624 6.389 1.00 0.00 C ATOM 97 CG GLU A 6 1.718 5.827 6.130 1.00 0.00 C ATOM 98 CD GLU A 6 1.960 6.211 4.663 1.00 0.00 C ATOM 99 OE1 GLU A 6 1.159 6.961 4.129 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.939 5.748 4.103 1.00 0.00 O ATOM 0 H GLU A 6 1.006 5.541 8.799 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.141 4.361 7.499 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.314 5.468 5.440 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.218 6.528 6.832 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.105 6.607 6.786 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.260 4.912 6.368 1.00 0.00 H new ATOM 107 N LEU A 7 1.625 2.727 6.913 1.00 0.00 N ATOM 108 CA LEU A 7 2.142 1.467 6.308 1.00 0.00 C ATOM 109 C LEU A 7 1.269 0.295 6.773 1.00 0.00 C ATOM 110 O LEU A 7 0.752 -0.464 5.978 1.00 0.00 O ATOM 111 CB LEU A 7 3.590 1.256 6.776 1.00 0.00 C ATOM 112 CG LEU A 7 4.073 -0.166 6.461 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.839 -0.479 4.983 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.568 -0.268 6.770 1.00 0.00 C ATOM 0 H LEU A 7 2.286 3.223 7.512 1.00 0.00 H new ATOM 0 HA LEU A 7 2.114 1.527 5.220 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.242 1.981 6.288 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.658 1.437 7.849 1.00 0.00 H new ATOM 0 HG LEU A 7 3.518 -0.880 7.070 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.184 -1.490 4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.775 -0.403 4.759 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.391 0.232 4.369 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.917 -1.276 6.548 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.116 0.449 6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.737 -0.049 7.824 1.00 0.00 H new ATOM 126 N ALA A 8 1.115 0.142 8.060 1.00 0.00 N ATOM 127 CA ALA A 8 0.291 -0.982 8.592 1.00 0.00 C ATOM 128 C ALA A 8 -1.090 -0.988 7.928 1.00 0.00 C ATOM 129 O ALA A 8 -1.691 -2.027 7.739 1.00 0.00 O ATOM 130 CB ALA A 8 0.124 -0.816 10.103 1.00 0.00 C ATOM 0 H ALA A 8 1.526 0.749 8.769 1.00 0.00 H new ATOM 0 HA ALA A 8 0.794 -1.924 8.374 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.478 -1.636 10.495 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.104 -0.825 10.580 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.373 0.131 10.312 1.00 0.00 H new ATOM 136 N ALA A 9 -1.604 0.159 7.584 1.00 0.00 N ATOM 137 CA ALA A 9 -2.952 0.211 6.946 1.00 0.00 C ATOM 138 C ALA A 9 -2.882 -0.343 5.519 1.00 0.00 C ATOM 139 O ALA A 9 -3.774 -1.034 5.069 1.00 0.00 O ATOM 140 CB ALA A 9 -3.438 1.661 6.906 1.00 0.00 C ATOM 0 H ALA A 9 -1.151 1.063 7.716 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.646 -0.395 7.528 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.423 1.702 6.440 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.500 2.052 7.922 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.738 2.264 6.328 1.00 0.00 H new ATOM 146 N ALA A 10 -1.836 -0.040 4.802 1.00 0.00 N ATOM 147 CA ALA A 10 -1.720 -0.544 3.403 1.00 0.00 C ATOM 148 C ALA A 10 -1.638 -2.073 3.402 1.00 0.00 C ATOM 149 O ALA A 10 -2.191 -2.733 2.542 1.00 0.00 O ATOM 150 CB ALA A 10 -0.459 0.036 2.759 1.00 0.00 C ATOM 0 H ALA A 10 -1.056 0.534 5.123 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.598 -0.235 2.836 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.371 -0.331 1.736 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.522 1.124 2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.416 -0.272 3.331 1.00 0.00 H new ATOM 156 N ARG A 11 -0.950 -2.644 4.352 1.00 0.00 N ATOM 157 CA ARG A 11 -0.834 -4.129 4.393 1.00 0.00 C ATOM 158 C ARG A 11 -2.220 -4.739 4.609 1.00 0.00 C ATOM 159 O ARG A 11 -2.562 -5.751 4.030 1.00 0.00 O ATOM 160 CB ARG A 11 0.086 -4.542 5.543 1.00 0.00 C ATOM 161 CG ARG A 11 1.539 -4.251 5.164 1.00 0.00 C ATOM 162 CD ARG A 11 2.455 -4.598 6.339 1.00 0.00 C ATOM 163 NE ARG A 11 3.861 -4.251 5.992 1.00 0.00 N ATOM 164 CZ ARG A 11 4.767 -4.180 6.929 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.441 -4.414 8.170 1.00 0.00 N ATOM 166 NH2 ARG A 11 5.999 -3.874 6.625 1.00 0.00 N ATOM 0 H ARG A 11 -0.464 -2.148 5.100 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.418 -4.486 3.451 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.180 -3.998 6.449 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.039 -5.603 5.760 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.820 -4.833 4.286 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.653 -3.200 4.899 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.144 -4.052 7.230 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.378 -5.660 6.572 1.00 0.00 H new ATOM 0 HE ARG A 11 4.116 -4.069 5.021 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.478 -4.652 8.408 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.149 -4.359 8.902 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.254 -3.690 5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.706 -3.819 7.358 1.00 0.00 H new ATOM 180 N ALA A 12 -3.021 -4.130 5.440 1.00 0.00 N ATOM 181 CA ALA A 12 -4.384 -4.672 5.698 1.00 0.00 C ATOM 182 C ALA A 12 -5.175 -4.714 4.390 1.00 0.00 C ATOM 183 O ALA A 12 -5.990 -5.591 4.177 1.00 0.00 O ATOM 184 CB ALA A 12 -5.107 -3.771 6.703 1.00 0.00 C ATOM 0 H ALA A 12 -2.789 -3.279 5.952 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.303 -5.680 6.104 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.105 -4.166 6.893 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.544 -3.742 7.636 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.187 -2.763 6.296 1.00 0.00 H new ATOM 190 N ALA A 13 -4.947 -3.775 3.513 1.00 0.00 N ATOM 191 CA ALA A 13 -5.693 -3.768 2.224 1.00 0.00 C ATOM 192 C ALA A 13 -5.316 -5.012 1.406 1.00 0.00 C ATOM 193 O ALA A 13 -6.159 -5.651 0.810 1.00 0.00 O ATOM 194 CB ALA A 13 -5.352 -2.494 1.442 1.00 0.00 C ATOM 0 H ALA A 13 -4.278 -3.014 3.633 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.765 -3.786 2.420 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.898 -2.489 0.499 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.634 -1.620 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.281 -2.466 1.241 1.00 0.00 H new ATOM 200 N LEU A 14 -4.056 -5.366 1.380 1.00 0.00 N ATOM 201 CA LEU A 14 -3.639 -6.575 0.607 1.00 0.00 C ATOM 202 C LEU A 14 -4.392 -7.796 1.150 1.00 0.00 C ATOM 203 O LEU A 14 -4.739 -8.702 0.418 1.00 0.00 O ATOM 204 CB LEU A 14 -2.113 -6.766 0.745 1.00 0.00 C ATOM 205 CG LEU A 14 -1.674 -8.167 0.280 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.061 -8.383 -1.185 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.153 -8.280 0.413 1.00 0.00 C ATOM 0 H LEU A 14 -3.302 -4.873 1.858 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.879 -6.453 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.596 -6.008 0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.819 -6.618 1.784 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.167 -8.919 0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.745 -9.377 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.142 -8.294 -1.293 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.572 -7.632 -1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.168 -9.269 0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.324 -7.520 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.133 -8.131 1.454 1.00 0.00 H new ATOM 219 N HIS A 15 -4.644 -7.832 2.431 1.00 0.00 N ATOM 220 CA HIS A 15 -5.365 -8.995 3.019 1.00 0.00 C ATOM 221 C HIS A 15 -6.851 -8.915 2.717 1.00 0.00 C ATOM 222 O HIS A 15 -7.455 -9.873 2.285 1.00 0.00 O ATOM 223 CB HIS A 15 -5.156 -9.006 4.536 1.00 0.00 C ATOM 224 CG HIS A 15 -3.714 -9.308 4.841 1.00 0.00 C ATOM 225 ND1 HIS A 15 -2.771 -8.308 5.015 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.040 -10.492 5.008 1.00 0.00 C ATOM 227 CE1 HIS A 15 -1.593 -8.902 5.274 1.00 0.00 C ATOM 228 NE2 HIS A 15 -1.701 -10.234 5.280 1.00 0.00 N ATOM 0 H HIS A 15 -4.381 -7.104 3.096 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.968 -9.910 2.579 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.434 -8.041 4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.801 -9.754 4.997 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -2.940 -7.304 4.957 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.482 -11.475 4.939 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.672 -8.368 5.455 1.00 0.00 H new ATOM 236 N ASP A 16 -7.461 -7.801 2.971 1.00 0.00 N ATOM 237 CA ASP A 16 -8.920 -7.710 2.732 1.00 0.00 C ATOM 238 C ASP A 16 -9.249 -7.795 1.237 1.00 0.00 C ATOM 239 O ASP A 16 -10.321 -8.230 0.864 1.00 0.00 O ATOM 240 CB ASP A 16 -9.452 -6.396 3.305 1.00 0.00 C ATOM 241 CG ASP A 16 -10.982 -6.410 3.280 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.551 -7.428 3.636 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.558 -5.401 2.904 1.00 0.00 O ATOM 0 H ASP A 16 -7.019 -6.955 3.331 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.399 -8.553 3.230 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.096 -6.262 4.326 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.076 -5.555 2.723 1.00 0.00 H new ATOM 248 N LEU A 17 -8.362 -7.383 0.371 1.00 0.00 N ATOM 249 CA LEU A 17 -8.686 -7.455 -1.091 1.00 0.00 C ATOM 250 C LEU A 17 -8.528 -8.895 -1.602 1.00 0.00 C ATOM 251 O LEU A 17 -9.226 -9.306 -2.509 1.00 0.00 O ATOM 252 CB LEU A 17 -7.773 -6.517 -1.916 1.00 0.00 C ATOM 253 CG LEU A 17 -8.255 -5.059 -1.827 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.249 -4.163 -2.563 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.650 -4.900 -2.477 1.00 0.00 C ATOM 0 H LEU A 17 -7.443 -7.006 0.602 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.720 -7.133 -1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.748 -6.588 -1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.763 -6.837 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.328 -4.773 -0.778 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.578 -3.125 -2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.268 -4.258 -2.097 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.185 -4.469 -3.607 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.970 -3.861 -2.402 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.597 -5.189 -3.527 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.367 -5.539 -1.961 1.00 0.00 H new ATOM 267 N MET A 18 -7.620 -9.663 -1.047 1.00 0.00 N ATOM 268 CA MET A 18 -7.423 -11.073 -1.524 1.00 0.00 C ATOM 269 C MET A 18 -8.050 -12.059 -0.534 1.00 0.00 C ATOM 270 O MET A 18 -8.015 -13.257 -0.736 1.00 0.00 O ATOM 271 CB MET A 18 -5.916 -11.343 -1.666 1.00 0.00 C ATOM 272 CG MET A 18 -5.677 -12.537 -2.598 1.00 0.00 C ATOM 273 SD MET A 18 -6.107 -12.073 -4.294 1.00 0.00 S ATOM 274 CE MET A 18 -5.179 -13.382 -5.130 1.00 0.00 C ATOM 0 H MET A 18 -7.006 -9.376 -0.285 1.00 0.00 H new ATOM 0 HA MET A 18 -7.910 -11.206 -2.490 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.416 -10.458 -2.061 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.481 -11.544 -0.687 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.634 -12.848 -2.548 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.279 -13.388 -2.279 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.305 -13.286 -6.208 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.122 -13.296 -4.879 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.550 -14.355 -4.807 1.00 0.00 H new ATOM 284 N THR A 19 -8.632 -11.576 0.534 1.00 0.00 N ATOM 285 CA THR A 19 -9.264 -12.502 1.526 1.00 0.00 C ATOM 286 C THR A 19 -10.768 -12.612 1.252 1.00 0.00 C ATOM 287 O THR A 19 -11.401 -13.582 1.619 1.00 0.00 O ATOM 288 CB THR A 19 -9.045 -11.962 2.942 1.00 0.00 C ATOM 289 OG1 THR A 19 -7.659 -11.998 3.251 1.00 0.00 O ATOM 290 CG2 THR A 19 -9.808 -12.832 3.938 1.00 0.00 C ATOM 0 H THR A 19 -8.698 -10.584 0.763 1.00 0.00 H new ATOM 0 HA THR A 19 -8.808 -13.488 1.435 1.00 0.00 H new ATOM 0 HB THR A 19 -9.406 -10.935 3.001 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.234 -11.170 2.945 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.654 -12.450 4.947 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.871 -12.810 3.700 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.444 -13.858 3.879 1.00 0.00 H new ATOM 298 N GLY A 20 -11.351 -11.633 0.613 1.00 0.00 N ATOM 299 CA GLY A 20 -12.813 -11.705 0.329 1.00 0.00 C ATOM 300 C GLY A 20 -13.309 -10.357 -0.198 1.00 0.00 C ATOM 301 O GLY A 20 -13.510 -10.181 -1.384 1.00 0.00 O ATOM 0 H GLY A 20 -10.882 -10.792 0.277 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.012 -12.487 -0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.356 -11.973 1.236 1.00 0.00 H new ATOM 305 N LYS A 21 -13.513 -9.403 0.671 1.00 0.00 N ATOM 306 CA LYS A 21 -14.001 -8.067 0.217 1.00 0.00 C ATOM 307 C LYS A 21 -13.180 -7.610 -0.992 1.00 0.00 C ATOM 308 O LYS A 21 -12.025 -7.257 -0.871 1.00 0.00 O ATOM 309 CB LYS A 21 -13.850 -7.052 1.353 1.00 0.00 C ATOM 310 CG LYS A 21 -14.337 -7.677 2.667 1.00 0.00 C ATOM 311 CD LYS A 21 -14.518 -6.586 3.749 1.00 0.00 C ATOM 312 CE LYS A 21 -15.971 -6.089 3.776 1.00 0.00 C ATOM 313 NZ LYS A 21 -16.431 -5.799 2.389 1.00 0.00 N ATOM 0 H LYS A 21 -13.363 -9.491 1.676 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.052 -8.140 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.807 -6.748 1.447 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.425 -6.153 1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.282 -8.195 2.502 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.620 -8.423 3.010 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.246 -6.986 4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.846 -5.752 3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.614 -6.842 4.232 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.047 -5.191 4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.377 -5.368 2.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.766 -5.142 1.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.472 -6.684 1.845 1.00 0.00 H new ATOM 327 N ARG A 22 -13.766 -7.626 -2.156 1.00 0.00 N ATOM 328 CA ARG A 22 -13.021 -7.206 -3.375 1.00 0.00 C ATOM 329 C ARG A 22 -12.811 -5.689 -3.372 1.00 0.00 C ATOM 330 O ARG A 22 -12.015 -5.168 -4.128 1.00 0.00 O ATOM 331 CB ARG A 22 -13.819 -7.602 -4.618 1.00 0.00 C ATOM 332 CG ARG A 22 -14.143 -9.097 -4.564 1.00 0.00 C ATOM 333 CD ARG A 22 -15.000 -9.477 -5.774 1.00 0.00 C ATOM 334 NE ARG A 22 -14.266 -9.141 -7.027 1.00 0.00 N ATOM 335 CZ ARG A 22 -14.660 -9.638 -8.167 1.00 0.00 C ATOM 336 NH1 ARG A 22 -15.698 -10.429 -8.210 1.00 0.00 N ATOM 337 NH2 ARG A 22 -14.018 -9.345 -9.264 1.00 0.00 N ATOM 0 H ARG A 22 -14.732 -7.913 -2.316 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.049 -7.700 -3.384 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.740 -7.022 -4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.247 -7.376 -5.518 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.222 -9.680 -4.560 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.673 -9.332 -3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.231 -10.542 -5.750 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.950 -8.944 -5.742 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.456 -8.522 -6.993 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.200 -10.658 -7.352 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.006 -10.818 -9.101 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.207 -8.727 -9.231 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.327 -9.734 -10.155 1.00 0.00 H new ATOM 351 N VAL A 23 -13.531 -4.971 -2.541 1.00 0.00 N ATOM 352 CA VAL A 23 -13.392 -3.477 -2.502 1.00 0.00 C ATOM 353 C VAL A 23 -12.672 -3.033 -1.223 1.00 0.00 C ATOM 354 O VAL A 23 -12.789 -3.645 -0.180 1.00 0.00 O ATOM 355 CB VAL A 23 -14.785 -2.847 -2.534 1.00 0.00 C ATOM 356 CG1 VAL A 23 -14.656 -1.322 -2.532 1.00 0.00 C ATOM 357 CG2 VAL A 23 -15.515 -3.293 -3.803 1.00 0.00 C ATOM 0 H VAL A 23 -14.211 -5.356 -1.886 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.807 -3.155 -3.364 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.348 -3.166 -1.657 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.649 -0.873 -2.555 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -14.134 -1.002 -1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.093 -1.003 -3.409 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.508 -2.845 -3.828 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.951 -2.973 -4.679 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.607 -4.379 -3.807 1.00 0.00 H new ATOM 367 N ALA A 24 -11.939 -1.953 -1.307 1.00 0.00 N ATOM 368 CA ALA A 24 -11.209 -1.419 -0.118 1.00 0.00 C ATOM 369 C ALA A 24 -11.054 0.094 -0.291 1.00 0.00 C ATOM 370 O ALA A 24 -11.035 0.593 -1.399 1.00 0.00 O ATOM 371 CB ALA A 24 -9.825 -2.071 -0.015 1.00 0.00 C ATOM 0 H ALA A 24 -11.814 -1.411 -2.162 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.766 -1.641 0.792 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.300 -1.675 0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.938 -3.150 0.089 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.251 -1.852 -0.916 1.00 0.00 H new ATOM 377 N THR A 25 -10.955 0.835 0.785 1.00 0.00 N ATOM 378 CA THR A 25 -10.816 2.323 0.664 1.00 0.00 C ATOM 379 C THR A 25 -9.827 2.849 1.712 1.00 0.00 C ATOM 380 O THR A 25 -9.823 2.419 2.849 1.00 0.00 O ATOM 381 CB THR A 25 -12.187 2.976 0.892 1.00 0.00 C ATOM 382 OG1 THR A 25 -13.182 2.235 0.203 1.00 0.00 O ATOM 383 CG2 THR A 25 -12.165 4.412 0.371 1.00 0.00 C ATOM 0 H THR A 25 -10.964 0.477 1.740 1.00 0.00 H new ATOM 0 HA THR A 25 -10.444 2.568 -0.331 1.00 0.00 H new ATOM 0 HB THR A 25 -12.412 2.984 1.958 1.00 0.00 H new ATOM 0 HG1 THR A 25 -14.058 2.649 0.349 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.139 4.873 0.534 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.401 4.980 0.902 1.00 0.00 H new ATOM 0 HG23 THR A 25 -11.939 4.409 -0.695 1.00 0.00 H new ATOM 391 N VAL A 26 -9.002 3.796 1.339 1.00 0.00 N ATOM 392 CA VAL A 26 -8.021 4.383 2.307 1.00 0.00 C ATOM 393 C VAL A 26 -7.928 5.888 2.054 1.00 0.00 C ATOM 394 O VAL A 26 -8.449 6.392 1.077 1.00 0.00 O ATOM 395 CB VAL A 26 -6.637 3.745 2.119 1.00 0.00 C ATOM 396 CG1 VAL A 26 -6.617 2.357 2.764 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.322 3.620 0.631 1.00 0.00 C ATOM 0 H VAL A 26 -8.965 4.191 0.399 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.356 4.190 3.326 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.886 4.376 2.594 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.633 1.907 2.629 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.831 2.448 3.829 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.372 1.727 2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.339 3.167 0.504 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.075 2.995 0.151 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.327 4.609 0.174 1.00 0.00 H new ATOM 529 N GLU A 34 -10.712 4.460 -4.484 1.00 0.00 N ATOM 530 CA GLU A 34 -11.130 3.032 -4.331 1.00 0.00 C ATOM 531 C GLU A 34 -10.174 2.113 -5.102 1.00 0.00 C ATOM 532 O GLU A 34 -9.545 2.511 -6.062 1.00 0.00 O ATOM 533 CB GLU A 34 -12.548 2.865 -4.886 1.00 0.00 C ATOM 534 CG GLU A 34 -13.516 3.739 -4.086 1.00 0.00 C ATOM 535 CD GLU A 34 -14.930 3.581 -4.648 1.00 0.00 C ATOM 536 OE1 GLU A 34 -15.289 2.467 -4.991 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.628 4.578 -4.728 1.00 0.00 O ATOM 0 HA GLU A 34 -11.105 2.763 -3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.573 3.146 -5.939 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.852 1.820 -4.828 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.497 3.453 -3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.207 4.783 -4.138 1.00 0.00 H new ATOM 544 N PHE A 35 -10.072 0.876 -4.683 1.00 0.00 N ATOM 545 CA PHE A 35 -9.175 -0.103 -5.371 1.00 0.00 C ATOM 546 C PHE A 35 -9.904 -1.445 -5.461 1.00 0.00 C ATOM 547 O PHE A 35 -10.499 -1.900 -4.504 1.00 0.00 O ATOM 548 CB PHE A 35 -7.894 -0.277 -4.545 1.00 0.00 C ATOM 549 CG PHE A 35 -6.921 0.847 -4.837 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.371 0.974 -6.116 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.557 1.749 -3.827 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.458 1.999 -6.391 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.645 2.777 -4.103 1.00 0.00 C ATOM 554 CZ PHE A 35 -5.095 2.900 -5.383 1.00 0.00 C ATOM 0 H PHE A 35 -10.579 0.498 -3.883 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.919 0.254 -6.369 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.137 -0.289 -3.483 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.432 -1.236 -4.777 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.651 0.279 -6.894 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.979 1.652 -2.838 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.034 2.095 -7.380 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.367 3.475 -3.327 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.390 3.690 -5.594 1.00 0.00 H new ATOM 564 N THR A 36 -9.857 -2.083 -6.605 1.00 0.00 N ATOM 565 CA THR A 36 -10.539 -3.405 -6.777 1.00 0.00 C ATOM 566 C THR A 36 -9.499 -4.464 -7.138 1.00 0.00 C ATOM 567 O THR A 36 -8.462 -4.166 -7.696 1.00 0.00 O ATOM 568 CB THR A 36 -11.573 -3.299 -7.903 1.00 0.00 C ATOM 569 OG1 THR A 36 -11.016 -2.570 -8.987 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.820 -2.579 -7.388 1.00 0.00 C ATOM 0 H THR A 36 -9.371 -1.742 -7.434 1.00 0.00 H new ATOM 0 HA THR A 36 -11.039 -3.685 -5.850 1.00 0.00 H new ATOM 0 HB THR A 36 -11.848 -4.299 -8.240 1.00 0.00 H new ATOM 0 HG1 THR A 36 -10.379 -3.137 -9.470 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.554 -2.504 -8.190 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.247 -3.140 -6.556 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.549 -1.579 -7.050 1.00 0.00 H new ATOM 578 N ALA A 37 -9.767 -5.699 -6.821 1.00 0.00 N ATOM 579 CA ALA A 37 -8.793 -6.779 -7.141 1.00 0.00 C ATOM 580 C ALA A 37 -8.267 -6.630 -8.576 1.00 0.00 C ATOM 581 O ALA A 37 -7.256 -7.202 -8.930 1.00 0.00 O ATOM 582 CB ALA A 37 -9.479 -8.139 -6.991 1.00 0.00 C ATOM 0 H ALA A 37 -10.619 -6.008 -6.354 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.951 -6.706 -6.452 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.769 -8.932 -7.225 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.832 -8.258 -5.966 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.326 -8.197 -7.675 1.00 0.00 H new ATOM 588 N THR A 38 -8.940 -5.883 -9.414 1.00 0.00 N ATOM 589 CA THR A 38 -8.462 -5.730 -10.815 1.00 0.00 C ATOM 590 C THR A 38 -7.155 -4.927 -10.846 1.00 0.00 C ATOM 591 O THR A 38 -6.388 -5.035 -11.783 1.00 0.00 O ATOM 592 CB THR A 38 -9.534 -5.004 -11.643 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.102 -3.960 -10.864 1.00 0.00 O ATOM 594 CG2 THR A 38 -10.633 -5.989 -12.056 1.00 0.00 C ATOM 0 H THR A 38 -9.795 -5.376 -9.187 1.00 0.00 H new ATOM 0 HA THR A 38 -8.277 -6.718 -11.238 1.00 0.00 H new ATOM 0 HB THR A 38 -9.074 -4.587 -12.539 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.785 -3.494 -11.390 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.389 -5.466 -12.642 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.198 -6.789 -12.655 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.095 -6.413 -11.165 1.00 0.00 H new ATOM 602 N SER A 39 -6.892 -4.119 -9.839 1.00 0.00 N ATOM 603 CA SER A 39 -5.626 -3.308 -9.829 1.00 0.00 C ATOM 604 C SER A 39 -4.709 -3.772 -8.690 1.00 0.00 C ATOM 605 O SER A 39 -3.781 -3.088 -8.313 1.00 0.00 O ATOM 606 CB SER A 39 -5.976 -1.833 -9.636 1.00 0.00 C ATOM 607 OG SER A 39 -6.579 -1.654 -8.361 1.00 0.00 O ATOM 0 H SER A 39 -7.496 -3.987 -9.028 1.00 0.00 H new ATOM 0 HA SER A 39 -5.105 -3.444 -10.777 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.077 -1.221 -9.715 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.656 -1.503 -10.422 1.00 0.00 H new ATOM 0 HG SER A 39 -7.318 -1.014 -8.435 1.00 0.00 H new ATOM 613 N VAL A 40 -4.954 -4.932 -8.146 1.00 0.00 N ATOM 614 CA VAL A 40 -4.088 -5.439 -7.037 1.00 0.00 C ATOM 615 C VAL A 40 -2.608 -5.288 -7.425 1.00 0.00 C ATOM 616 O VAL A 40 -1.719 -5.426 -6.603 1.00 0.00 O ATOM 617 CB VAL A 40 -4.439 -6.920 -6.764 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.105 -7.784 -7.985 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.655 -7.447 -5.556 1.00 0.00 C ATOM 0 H VAL A 40 -5.716 -5.553 -8.419 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.262 -4.861 -6.129 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.508 -6.976 -6.557 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.358 -8.823 -7.776 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.679 -7.437 -8.844 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.040 -7.707 -8.205 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.916 -8.491 -5.380 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.586 -7.369 -5.754 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.905 -6.857 -4.674 1.00 0.00 H new ATOM 629 N SER A 41 -2.331 -4.999 -8.674 1.00 0.00 N ATOM 630 CA SER A 41 -0.913 -4.847 -9.111 1.00 0.00 C ATOM 631 C SER A 41 -0.403 -3.432 -8.818 1.00 0.00 C ATOM 632 O SER A 41 0.633 -3.254 -8.206 1.00 0.00 O ATOM 633 CB SER A 41 -0.817 -5.115 -10.613 1.00 0.00 C ATOM 634 OG SER A 41 0.528 -4.941 -11.037 1.00 0.00 O ATOM 0 H SER A 41 -3.027 -4.862 -9.407 1.00 0.00 H new ATOM 0 HA SER A 41 -0.300 -5.561 -8.561 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.152 -6.128 -10.835 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.473 -4.436 -11.158 1.00 0.00 H new ATOM 0 HG SER A 41 0.593 -5.114 -11.999 1.00 0.00 H new ATOM 640 N ASP A 42 -1.104 -2.421 -9.258 1.00 0.00 N ATOM 641 CA ASP A 42 -0.622 -1.034 -9.002 1.00 0.00 C ATOM 642 C ASP A 42 -0.546 -0.781 -7.496 1.00 0.00 C ATOM 643 O ASP A 42 0.214 0.052 -7.041 1.00 0.00 O ATOM 644 CB ASP A 42 -1.553 -0.012 -9.664 1.00 0.00 C ATOM 645 CG ASP A 42 -2.910 0.006 -8.958 1.00 0.00 C ATOM 646 OD1 ASP A 42 -3.131 -0.842 -8.114 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.707 0.873 -9.276 1.00 0.00 O ATOM 0 H ASP A 42 -1.979 -2.494 -9.777 1.00 0.00 H new ATOM 0 HA ASP A 42 0.373 -0.923 -9.433 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.102 0.980 -9.625 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.687 -0.260 -10.717 1.00 0.00 H new ATOM 652 N LEU A 43 -1.307 -1.495 -6.708 1.00 0.00 N ATOM 653 CA LEU A 43 -1.233 -1.279 -5.240 1.00 0.00 C ATOM 654 C LEU A 43 0.070 -1.896 -4.726 1.00 0.00 C ATOM 655 O LEU A 43 0.765 -1.309 -3.920 1.00 0.00 O ATOM 656 CB LEU A 43 -2.437 -1.935 -4.550 1.00 0.00 C ATOM 657 CG LEU A 43 -2.419 -1.644 -3.029 1.00 0.00 C ATOM 658 CD1 LEU A 43 -3.114 -0.307 -2.736 1.00 0.00 C ATOM 659 CD2 LEU A 43 -3.149 -2.767 -2.279 1.00 0.00 C ATOM 0 H LEU A 43 -1.967 -2.209 -7.016 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.252 -0.212 -5.018 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.362 -1.559 -4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.418 -3.011 -4.720 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.383 -1.591 -2.695 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.095 -0.114 -1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.594 0.496 -3.258 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.148 -0.352 -3.078 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.135 -2.559 -1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.182 -2.823 -2.624 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.650 -3.717 -2.471 1.00 0.00 H new ATOM 671 N LYS A 44 0.418 -3.070 -5.188 1.00 0.00 N ATOM 672 CA LYS A 44 1.687 -3.694 -4.714 1.00 0.00 C ATOM 673 C LYS A 44 2.828 -2.680 -4.884 1.00 0.00 C ATOM 674 O LYS A 44 3.729 -2.605 -4.073 1.00 0.00 O ATOM 675 CB LYS A 44 1.983 -4.962 -5.543 1.00 0.00 C ATOM 676 CG LYS A 44 1.358 -6.189 -4.868 1.00 0.00 C ATOM 677 CD LYS A 44 1.452 -7.394 -5.809 1.00 0.00 C ATOM 678 CE LYS A 44 1.208 -8.682 -5.022 1.00 0.00 C ATOM 679 NZ LYS A 44 0.040 -8.496 -4.114 1.00 0.00 N ATOM 0 H LYS A 44 -0.115 -3.617 -5.864 1.00 0.00 H new ATOM 0 HA LYS A 44 1.596 -3.974 -3.664 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.584 -4.849 -6.551 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.060 -5.099 -5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.873 -6.404 -3.932 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.316 -5.989 -4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.718 -7.301 -6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.435 -7.424 -6.280 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.022 -9.509 -5.707 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.095 -8.941 -4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.390 -9.420 -3.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.357 -8.056 -3.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.663 -7.882 -4.574 1.00 0.00 H new ATOM 693 N LYS A 45 2.790 -1.900 -5.930 1.00 0.00 N ATOM 694 CA LYS A 45 3.865 -0.895 -6.149 1.00 0.00 C ATOM 695 C LYS A 45 3.793 0.179 -5.054 1.00 0.00 C ATOM 696 O LYS A 45 4.794 0.567 -4.483 1.00 0.00 O ATOM 697 CB LYS A 45 3.665 -0.250 -7.529 1.00 0.00 C ATOM 698 CG LYS A 45 4.991 0.322 -8.030 1.00 0.00 C ATOM 699 CD LYS A 45 4.773 1.013 -9.380 1.00 0.00 C ATOM 700 CE LYS A 45 6.124 1.242 -10.061 1.00 0.00 C ATOM 701 NZ LYS A 45 7.053 1.912 -9.109 1.00 0.00 N ATOM 0 H LYS A 45 2.060 -1.917 -6.642 1.00 0.00 H new ATOM 0 HA LYS A 45 4.842 -1.377 -6.108 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.288 -0.990 -8.235 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.918 0.541 -7.466 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.389 1.033 -7.306 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.727 -0.475 -8.132 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.133 0.400 -10.015 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.261 1.964 -9.235 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.545 0.291 -10.387 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.995 1.856 -10.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.814 2.382 -9.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.530 2.619 -8.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.464 1.203 -8.468 1.00 0.00 H new ATOM 715 N TYR A 46 2.615 0.655 -4.762 1.00 0.00 N ATOM 716 CA TYR A 46 2.460 1.700 -3.707 1.00 0.00 C ATOM 717 C TYR A 46 3.070 1.198 -2.395 1.00 0.00 C ATOM 718 O TYR A 46 3.549 1.968 -1.584 1.00 0.00 O ATOM 719 CB TYR A 46 0.965 1.977 -3.518 1.00 0.00 C ATOM 720 CG TYR A 46 0.731 2.901 -2.339 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.297 4.182 -2.328 1.00 0.00 C ATOM 722 CD2 TYR A 46 -0.068 2.482 -1.264 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.070 5.039 -1.244 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.297 3.341 -0.182 1.00 0.00 C ATOM 725 CZ TYR A 46 0.274 4.619 -0.171 1.00 0.00 C ATOM 726 OH TYR A 46 0.049 5.467 0.894 1.00 0.00 O ATOM 0 H TYR A 46 1.746 0.364 -5.211 1.00 0.00 H new ATOM 0 HA TYR A 46 2.972 2.616 -4.003 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.557 2.426 -4.424 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.434 1.038 -3.360 1.00 0.00 H new ATOM 0 HD1 TYR A 46 1.909 4.509 -3.156 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.507 1.495 -1.271 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.510 6.025 -1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.914 3.018 0.643 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.525 5.021 1.552 1.00 0.00 H new ATOM 736 N ILE A 47 3.064 -0.092 -2.184 1.00 0.00 N ATOM 737 CA ILE A 47 3.648 -0.645 -0.928 1.00 0.00 C ATOM 738 C ILE A 47 5.174 -0.686 -1.055 1.00 0.00 C ATOM 739 O ILE A 47 5.894 -0.491 -0.094 1.00 0.00 O ATOM 740 CB ILE A 47 3.101 -2.060 -0.690 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.613 -1.976 -0.332 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.859 -2.720 0.467 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.002 -3.378 -0.352 1.00 0.00 C ATOM 0 H ILE A 47 2.680 -0.785 -2.826 1.00 0.00 H new ATOM 0 HA ILE A 47 3.376 -0.012 -0.084 1.00 0.00 H new ATOM 0 HB ILE A 47 3.231 -2.653 -1.595 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.490 -1.529 0.654 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.094 -1.332 -1.041 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.468 -3.724 0.633 1.00 0.00 H new ATOM 0 HG22 ILE A 47 4.919 -2.780 0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.730 -2.126 1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.056 -3.317 -0.097 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.112 -3.808 -1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.515 -4.009 0.374 1.00 0.00 H new ATOM 755 N ALA A 48 5.673 -0.936 -2.234 1.00 0.00 N ATOM 756 CA ALA A 48 7.149 -0.991 -2.425 1.00 0.00 C ATOM 757 C ALA A 48 7.738 0.424 -2.386 1.00 0.00 C ATOM 758 O ALA A 48 8.823 0.641 -1.881 1.00 0.00 O ATOM 759 CB ALA A 48 7.460 -1.631 -3.780 1.00 0.00 C ATOM 0 H ALA A 48 5.121 -1.105 -3.075 1.00 0.00 H new ATOM 0 HA ALA A 48 7.591 -1.584 -1.624 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.540 -1.673 -3.923 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.051 -2.641 -3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.011 -1.036 -4.575 1.00 0.00 H new ATOM 765 N GLU A 49 7.041 1.385 -2.929 1.00 0.00 N ATOM 766 CA GLU A 49 7.574 2.778 -2.938 1.00 0.00 C ATOM 767 C GLU A 49 7.615 3.348 -1.517 1.00 0.00 C ATOM 768 O GLU A 49 8.500 4.109 -1.178 1.00 0.00 O ATOM 769 CB GLU A 49 6.689 3.660 -3.822 1.00 0.00 C ATOM 770 CG GLU A 49 6.785 3.189 -5.274 1.00 0.00 C ATOM 771 CD GLU A 49 5.863 4.040 -6.150 1.00 0.00 C ATOM 772 OE1 GLU A 49 4.761 4.326 -5.711 1.00 0.00 O ATOM 773 OE2 GLU A 49 6.275 4.391 -7.243 1.00 0.00 O ATOM 0 H GLU A 49 6.127 1.266 -3.366 1.00 0.00 H new ATOM 0 HA GLU A 49 8.589 2.762 -3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.655 3.613 -3.481 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.003 4.701 -3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.814 3.269 -5.626 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.504 2.138 -5.346 1.00 0.00 H new ATOM 780 N LEU A 50 6.678 2.999 -0.675 1.00 0.00 N ATOM 781 CA LEU A 50 6.715 3.555 0.718 1.00 0.00 C ATOM 782 C LEU A 50 7.862 2.903 1.495 1.00 0.00 C ATOM 783 O LEU A 50 8.463 3.518 2.353 1.00 0.00 O ATOM 784 CB LEU A 50 5.386 3.323 1.471 1.00 0.00 C ATOM 785 CG LEU A 50 4.282 4.264 0.945 1.00 0.00 C ATOM 786 CD1 LEU A 50 2.958 3.940 1.662 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.663 5.742 1.205 1.00 0.00 C ATOM 0 H LEU A 50 5.903 2.368 -0.880 1.00 0.00 H new ATOM 0 HA LEU A 50 6.869 4.631 0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.072 2.286 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.534 3.491 2.538 1.00 0.00 H new ATOM 0 HG LEU A 50 4.170 4.116 -0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.174 4.602 1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.681 2.904 1.464 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.081 4.084 2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.874 6.393 0.828 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.786 5.903 2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.598 5.972 0.694 1.00 0.00 H new ATOM 799 N GLU A 51 8.181 1.668 1.209 1.00 0.00 N ATOM 800 CA GLU A 51 9.298 1.013 1.948 1.00 0.00 C ATOM 801 C GLU A 51 10.622 1.691 1.578 1.00 0.00 C ATOM 802 O GLU A 51 11.547 1.728 2.366 1.00 0.00 O ATOM 803 CB GLU A 51 9.366 -0.483 1.603 1.00 0.00 C ATOM 804 CG GLU A 51 8.251 -1.232 2.334 1.00 0.00 C ATOM 805 CD GLU A 51 8.555 -1.272 3.833 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.430 -2.029 4.221 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.906 -0.546 4.567 1.00 0.00 O ATOM 0 H GLU A 51 7.722 1.091 0.504 1.00 0.00 H new ATOM 0 HA GLU A 51 9.121 1.115 3.019 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.266 -0.623 0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.337 -0.888 1.888 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.294 -0.740 2.160 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.164 -2.246 1.943 1.00 0.00 H new ATOM 814 N VAL A 52 10.728 2.229 0.389 1.00 0.00 N ATOM 815 CA VAL A 52 12.000 2.899 -0.015 1.00 0.00 C ATOM 816 C VAL A 52 12.038 4.329 0.538 1.00 0.00 C ATOM 817 O VAL A 52 13.089 4.924 0.660 1.00 0.00 O ATOM 818 CB VAL A 52 12.096 2.944 -1.546 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.317 3.770 -1.962 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.240 1.521 -2.095 1.00 0.00 C ATOM 0 H VAL A 52 9.991 2.233 -0.316 1.00 0.00 H new ATOM 0 HA VAL A 52 12.841 2.335 0.388 1.00 0.00 H new ATOM 0 HB VAL A 52 11.192 3.401 -1.947 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.383 3.800 -3.050 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.218 4.785 -1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.220 3.314 -1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.308 1.556 -3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.143 1.064 -1.689 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.372 0.929 -1.804 1.00 0.00 H new ATOM 830 N GLN A 53 10.903 4.888 0.870 1.00 0.00 N ATOM 831 CA GLN A 53 10.887 6.282 1.410 1.00 0.00 C ATOM 832 C GLN A 53 10.968 6.228 2.934 1.00 0.00 C ATOM 833 O GLN A 53 11.114 7.237 3.594 1.00 0.00 O ATOM 834 CB GLN A 53 9.591 6.985 0.986 1.00 0.00 C ATOM 835 CG GLN A 53 9.607 7.211 -0.527 1.00 0.00 C ATOM 836 CD GLN A 53 10.657 8.267 -0.876 1.00 0.00 C ATOM 837 OE1 GLN A 53 11.742 7.941 -1.315 1.00 0.00 O ATOM 838 NE2 GLN A 53 10.379 9.530 -0.696 1.00 0.00 N ATOM 0 H GLN A 53 9.989 4.442 0.791 1.00 0.00 H new ATOM 0 HA GLN A 53 11.739 6.838 1.017 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.728 6.380 1.265 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.494 7.938 1.506 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.831 6.277 -1.042 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.623 7.535 -0.867 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.468 9.804 -0.328 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.073 10.242 -0.924 1.00 0.00 H new ATOM 847 N THR A 54 10.866 5.047 3.495 1.00 0.00 N ATOM 848 CA THR A 54 10.926 4.888 4.981 1.00 0.00 C ATOM 849 C THR A 54 12.057 3.907 5.329 1.00 0.00 C ATOM 850 O THR A 54 12.630 3.960 6.399 1.00 0.00 O ATOM 851 CB THR A 54 9.543 4.378 5.462 1.00 0.00 C ATOM 852 OG1 THR A 54 8.890 5.421 6.169 1.00 0.00 O ATOM 853 CG2 THR A 54 9.662 3.152 6.382 1.00 0.00 C ATOM 0 H THR A 54 10.742 4.176 2.979 1.00 0.00 H new ATOM 0 HA THR A 54 11.141 5.832 5.482 1.00 0.00 H new ATOM 0 HB THR A 54 8.973 4.080 4.582 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.013 5.109 6.476 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.667 2.832 6.692 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.153 2.340 5.845 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.250 3.413 7.262 1.00 0.00 H new