USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 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 82:sc= 1.25 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 1.02 USER MOD Set 2.1: A 15 HIS : no HD1:sc=-0.000318 X(o=0.81,f=0.76) USER MOD Set 2.2: A 19 THR OG1 : rot 81:sc= 0.813 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -150:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -155:sc= -0.174 (180deg=-1.01) USER MOD Single : A 45 LYS NZ :NH3+ -110:sc= -2.46 (180deg=-5.04!) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0.115 X(o=0.12,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.848 4.097 10.448 1.00 0.00 N ATOM 78 CA GLU A 5 1.355 4.091 10.610 1.00 0.00 C ATOM 79 C GLU A 5 0.682 3.820 9.256 1.00 0.00 C ATOM 80 O GLU A 5 0.192 2.738 9.004 1.00 0.00 O ATOM 81 CB GLU A 5 0.896 5.459 11.160 1.00 0.00 C ATOM 82 CG GLU A 5 0.904 5.444 12.696 1.00 0.00 C ATOM 83 CD GLU A 5 -0.288 4.632 13.204 1.00 0.00 C ATOM 84 OE1 GLU A 5 -1.408 4.992 12.877 1.00 0.00 O ATOM 85 OE2 GLU A 5 -0.063 3.664 13.912 1.00 0.00 O ATOM 0 HA GLU A 5 1.070 3.304 11.308 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.555 6.246 10.793 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.106 5.687 10.797 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.835 5.011 13.061 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.854 6.463 13.081 1.00 0.00 H new ATOM 92 N GLU A 6 0.639 4.798 8.394 1.00 0.00 N ATOM 93 CA GLU A 6 -0.022 4.594 7.070 1.00 0.00 C ATOM 94 C GLU A 6 0.453 3.278 6.443 1.00 0.00 C ATOM 95 O GLU A 6 -0.290 2.605 5.756 1.00 0.00 O ATOM 96 CB GLU A 6 0.308 5.771 6.137 1.00 0.00 C ATOM 97 CG GLU A 6 1.777 5.710 5.685 1.00 0.00 C ATOM 98 CD GLU A 6 1.925 4.757 4.496 1.00 0.00 C ATOM 99 OE1 GLU A 6 1.170 4.902 3.548 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.790 3.901 4.557 1.00 0.00 O ATOM 0 H GLU A 6 1.031 5.727 8.546 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.101 4.545 7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.347 5.746 5.266 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.119 6.713 6.651 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.121 6.706 5.407 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.405 5.374 6.510 1.00 0.00 H new ATOM 107 N LEU A 7 1.679 2.902 6.679 1.00 0.00 N ATOM 108 CA LEU A 7 2.192 1.625 6.102 1.00 0.00 C ATOM 109 C LEU A 7 1.305 0.468 6.582 1.00 0.00 C ATOM 110 O LEU A 7 0.785 -0.299 5.797 1.00 0.00 O ATOM 111 CB LEU A 7 3.635 1.411 6.586 1.00 0.00 C ATOM 112 CG LEU A 7 4.104 -0.027 6.318 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.884 -0.382 4.847 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.595 -0.135 6.644 1.00 0.00 C ATOM 0 H LEU A 7 2.349 3.422 7.246 1.00 0.00 H new ATOM 0 HA LEU A 7 2.174 1.665 5.013 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.299 2.113 6.081 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.699 1.624 7.653 1.00 0.00 H new ATOM 0 HG LEU A 7 3.533 -0.715 6.942 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.219 -1.403 4.665 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.824 -0.300 4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.452 0.304 4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.936 -1.153 6.456 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.156 0.557 6.016 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.757 0.114 7.693 1.00 0.00 H new ATOM 126 N ALA A 8 1.142 0.337 7.870 1.00 0.00 N ATOM 127 CA ALA A 8 0.307 -0.773 8.415 1.00 0.00 C ATOM 128 C ALA A 8 -1.071 -0.779 7.748 1.00 0.00 C ATOM 129 O ALA A 8 -1.669 -1.819 7.552 1.00 0.00 O ATOM 130 CB ALA A 8 0.139 -0.585 9.924 1.00 0.00 C ATOM 0 H ALA A 8 1.552 0.953 8.572 1.00 0.00 H new ATOM 0 HA ALA A 8 0.802 -1.722 8.211 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.471 -1.394 10.326 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.118 -0.596 10.403 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.350 0.369 10.120 1.00 0.00 H new ATOM 136 N ALA A 9 -1.590 0.369 7.412 1.00 0.00 N ATOM 137 CA ALA A 9 -2.936 0.420 6.773 1.00 0.00 C ATOM 138 C ALA A 9 -2.874 -0.178 5.363 1.00 0.00 C ATOM 139 O ALA A 9 -3.806 -0.811 4.908 1.00 0.00 O ATOM 140 CB ALA A 9 -3.403 1.874 6.689 1.00 0.00 C ATOM 0 H ALA A 9 -1.141 1.274 7.552 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.638 -0.159 7.374 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.387 1.914 6.222 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.460 2.296 7.692 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.695 2.450 6.093 1.00 0.00 H new ATOM 146 N ALA A 10 -1.790 0.022 4.665 1.00 0.00 N ATOM 147 CA ALA A 10 -1.683 -0.532 3.283 1.00 0.00 C ATOM 148 C ALA A 10 -1.624 -2.062 3.338 1.00 0.00 C ATOM 149 O ALA A 10 -2.222 -2.746 2.529 1.00 0.00 O ATOM 150 CB ALA A 10 -0.412 0.003 2.620 1.00 0.00 C ATOM 0 H ALA A 10 -0.975 0.543 4.989 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.556 -0.228 2.705 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.331 -0.400 1.610 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.456 1.091 2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.458 -0.301 3.203 1.00 0.00 H new ATOM 156 N ARG A 11 -0.908 -2.605 4.284 1.00 0.00 N ATOM 157 CA ARG A 11 -0.813 -4.088 4.383 1.00 0.00 C ATOM 158 C ARG A 11 -2.209 -4.668 4.613 1.00 0.00 C ATOM 159 O ARG A 11 -2.540 -5.732 4.127 1.00 0.00 O ATOM 160 CB ARG A 11 0.092 -4.469 5.555 1.00 0.00 C ATOM 161 CG ARG A 11 1.545 -4.137 5.211 1.00 0.00 C ATOM 162 CD ARG A 11 2.460 -4.607 6.343 1.00 0.00 C ATOM 163 NE ARG A 11 1.926 -4.122 7.647 1.00 0.00 N ATOM 164 CZ ARG A 11 2.361 -4.638 8.763 1.00 0.00 C ATOM 165 NH1 ARG A 11 3.265 -5.579 8.738 1.00 0.00 N ATOM 166 NH2 ARG A 11 1.892 -4.214 9.904 1.00 0.00 N ATOM 0 H ARG A 11 -0.386 -2.087 4.991 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.395 -4.487 3.459 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.212 -3.930 6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.007 -5.532 5.773 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.828 -4.621 4.276 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.658 -3.063 5.061 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.523 -5.695 6.346 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.471 -4.229 6.189 1.00 0.00 H new ATOM 0 HE ARG A 11 1.220 -3.386 7.667 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.631 -5.911 7.846 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.605 -5.983 9.611 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.185 -3.479 9.923 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.232 -4.618 10.777 1.00 0.00 H new ATOM 180 N ALA A 12 -3.028 -3.976 5.356 1.00 0.00 N ATOM 181 CA ALA A 12 -4.403 -4.482 5.624 1.00 0.00 C ATOM 182 C ALA A 12 -5.180 -4.577 4.311 1.00 0.00 C ATOM 183 O ALA A 12 -5.931 -5.507 4.091 1.00 0.00 O ATOM 184 CB ALA A 12 -5.122 -3.522 6.574 1.00 0.00 C ATOM 0 H ALA A 12 -2.804 -3.080 5.790 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.343 -5.470 6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.129 -3.891 6.771 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.570 -3.456 7.511 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.181 -2.534 6.117 1.00 0.00 H new ATOM 190 N ALA A 13 -5.010 -3.626 3.435 1.00 0.00 N ATOM 191 CA ALA A 13 -5.745 -3.671 2.141 1.00 0.00 C ATOM 192 C ALA A 13 -5.388 -4.965 1.399 1.00 0.00 C ATOM 193 O ALA A 13 -6.235 -5.600 0.801 1.00 0.00 O ATOM 194 CB ALA A 13 -5.370 -2.447 1.292 1.00 0.00 C ATOM 0 H ALA A 13 -4.395 -2.822 3.559 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.819 -3.653 2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.909 -2.482 0.345 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.637 -1.536 1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.297 -2.453 1.099 1.00 0.00 H new ATOM 200 N LEU A 14 -4.144 -5.370 1.439 1.00 0.00 N ATOM 201 CA LEU A 14 -3.754 -6.632 0.742 1.00 0.00 C ATOM 202 C LEU A 14 -4.531 -7.797 1.365 1.00 0.00 C ATOM 203 O LEU A 14 -4.886 -8.750 0.696 1.00 0.00 O ATOM 204 CB LEU A 14 -2.231 -6.852 0.890 1.00 0.00 C ATOM 205 CG LEU A 14 -1.827 -8.285 0.492 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.208 -8.559 -0.964 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.311 -8.434 0.645 1.00 0.00 C ATOM 0 H LEU A 14 -3.387 -4.885 1.921 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.992 -6.569 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.696 -6.135 0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.933 -6.662 1.921 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.347 -8.994 1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.917 -9.575 -1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.285 -8.447 -1.086 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.694 -7.851 -1.614 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.015 -9.445 0.366 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.192 -7.716 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.030 -8.247 1.681 1.00 0.00 H new ATOM 219 N HIS A 15 -4.792 -7.731 2.643 1.00 0.00 N ATOM 220 CA HIS A 15 -5.536 -8.830 3.317 1.00 0.00 C ATOM 221 C HIS A 15 -7.021 -8.751 2.998 1.00 0.00 C ATOM 222 O HIS A 15 -7.671 -9.754 2.798 1.00 0.00 O ATOM 223 CB HIS A 15 -5.335 -8.724 4.830 1.00 0.00 C ATOM 224 CG HIS A 15 -5.942 -9.923 5.502 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.523 -11.216 5.227 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.938 -10.044 6.442 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.258 -12.050 5.985 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.135 -11.388 6.745 1.00 0.00 N ATOM 0 H HIS A 15 -4.520 -6.958 3.251 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.153 -9.784 2.955 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.272 -8.663 5.063 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.797 -7.811 5.206 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.484 -9.221 6.879 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.152 -13.125 5.980 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.805 -11.783 7.405 1.00 0.00 H new ATOM 236 N ASP A 16 -7.579 -7.580 2.981 1.00 0.00 N ATOM 237 CA ASP A 16 -9.038 -7.477 2.714 1.00 0.00 C ATOM 238 C ASP A 16 -9.351 -7.668 1.225 1.00 0.00 C ATOM 239 O ASP A 16 -10.410 -8.148 0.871 1.00 0.00 O ATOM 240 CB ASP A 16 -9.543 -6.106 3.177 1.00 0.00 C ATOM 241 CG ASP A 16 -11.058 -6.155 3.383 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.496 -6.907 4.239 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.755 -5.439 2.682 1.00 0.00 O ATOM 0 H ASP A 16 -7.096 -6.695 3.138 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.544 -8.269 3.267 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.049 -5.821 4.106 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.292 -5.347 2.437 1.00 0.00 H new ATOM 248 N LEU A 17 -8.466 -7.285 0.343 1.00 0.00 N ATOM 249 CA LEU A 17 -8.774 -7.446 -1.115 1.00 0.00 C ATOM 250 C LEU A 17 -8.586 -8.903 -1.555 1.00 0.00 C ATOM 251 O LEU A 17 -9.221 -9.350 -2.489 1.00 0.00 O ATOM 252 CB LEU A 17 -7.866 -6.543 -1.973 1.00 0.00 C ATOM 253 CG LEU A 17 -8.243 -5.061 -1.805 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.265 -4.210 -2.624 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.681 -4.806 -2.302 1.00 0.00 C ATOM 0 H LEU A 17 -7.558 -6.874 0.560 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.814 -7.155 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.825 -6.692 -1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.952 -6.827 -3.022 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.189 -4.795 -0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.520 -3.156 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.249 -4.377 -2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.330 -4.492 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.928 -3.752 -2.175 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.754 -5.071 -3.357 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.378 -5.415 -1.726 1.00 0.00 H new ATOM 267 N MET A 18 -7.716 -9.649 -0.914 1.00 0.00 N ATOM 268 CA MET A 18 -7.494 -11.075 -1.328 1.00 0.00 C ATOM 269 C MET A 18 -8.204 -12.030 -0.365 1.00 0.00 C ATOM 270 O MET A 18 -8.153 -13.232 -0.530 1.00 0.00 O ATOM 271 CB MET A 18 -5.986 -11.362 -1.341 1.00 0.00 C ATOM 272 CG MET A 18 -5.729 -12.861 -1.535 1.00 0.00 C ATOM 273 SD MET A 18 -4.067 -13.101 -2.211 1.00 0.00 S ATOM 274 CE MET A 18 -4.505 -12.924 -3.958 1.00 0.00 C ATOM 0 H MET A 18 -7.151 -9.335 -0.125 1.00 0.00 H new ATOM 0 HA MET A 18 -7.906 -11.230 -2.325 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.509 -10.798 -2.143 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.538 -11.028 -0.405 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.826 -13.384 -0.584 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.473 -13.285 -2.209 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.611 -13.038 -4.571 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.232 -13.689 -4.230 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.937 -11.937 -4.127 1.00 0.00 H new ATOM 284 N THR A 19 -8.873 -11.514 0.633 1.00 0.00 N ATOM 285 CA THR A 19 -9.592 -12.407 1.595 1.00 0.00 C ATOM 286 C THR A 19 -11.068 -12.513 1.197 1.00 0.00 C ATOM 287 O THR A 19 -11.743 -13.463 1.541 1.00 0.00 O ATOM 288 CB THR A 19 -9.479 -11.829 3.009 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.138 -11.949 3.461 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.400 -12.599 3.955 1.00 0.00 C ATOM 0 H THR A 19 -8.954 -10.515 0.825 1.00 0.00 H new ATOM 0 HA THR A 19 -9.143 -13.400 1.572 1.00 0.00 H new ATOM 0 HB THR A 19 -9.770 -10.779 2.994 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.601 -11.218 3.090 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.317 -12.185 4.960 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.430 -12.512 3.610 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.110 -13.650 3.970 1.00 0.00 H new ATOM 298 N GLY A 20 -11.579 -11.551 0.479 1.00 0.00 N ATOM 299 CA GLY A 20 -13.013 -11.616 0.073 1.00 0.00 C ATOM 300 C GLY A 20 -13.467 -10.256 -0.463 1.00 0.00 C ATOM 301 O GLY A 20 -13.666 -10.084 -1.649 1.00 0.00 O ATOM 0 H GLY A 20 -11.070 -10.728 0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.149 -12.381 -0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.628 -11.904 0.925 1.00 0.00 H new ATOM 305 N LYS A 21 -13.644 -9.290 0.404 1.00 0.00 N ATOM 306 CA LYS A 21 -14.098 -7.939 -0.055 1.00 0.00 C ATOM 307 C LYS A 21 -13.296 -7.532 -1.301 1.00 0.00 C ATOM 308 O LYS A 21 -12.087 -7.613 -1.322 1.00 0.00 O ATOM 309 CB LYS A 21 -13.905 -6.890 1.073 1.00 0.00 C ATOM 310 CG LYS A 21 -13.770 -7.569 2.447 1.00 0.00 C ATOM 311 CD LYS A 21 -15.046 -8.357 2.803 1.00 0.00 C ATOM 312 CE LYS A 21 -16.100 -7.418 3.401 1.00 0.00 C ATOM 313 NZ LYS A 21 -17.278 -8.217 3.845 1.00 0.00 N ATOM 0 H LYS A 21 -13.494 -9.378 1.409 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.158 -7.982 -0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.015 -6.294 0.870 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.752 -6.205 1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.913 -8.242 2.441 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.579 -6.816 3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.444 -8.841 1.911 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.807 -9.147 3.515 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.679 -6.870 4.244 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.406 -6.678 2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.995 -7.582 4.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.683 -8.720 3.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.979 -8.906 4.564 1.00 0.00 H new ATOM 327 N ARG A 22 -13.965 -7.113 -2.341 1.00 0.00 N ATOM 328 CA ARG A 22 -13.247 -6.717 -3.590 1.00 0.00 C ATOM 329 C ARG A 22 -12.961 -5.212 -3.583 1.00 0.00 C ATOM 330 O ARG A 22 -12.175 -4.725 -4.371 1.00 0.00 O ATOM 331 CB ARG A 22 -14.119 -7.061 -4.800 1.00 0.00 C ATOM 332 CG ARG A 22 -14.324 -8.582 -4.869 1.00 0.00 C ATOM 333 CD ARG A 22 -12.984 -9.301 -5.151 1.00 0.00 C ATOM 334 NE ARG A 22 -13.198 -10.396 -6.150 1.00 0.00 N ATOM 335 CZ ARG A 22 -14.189 -11.242 -6.030 1.00 0.00 C ATOM 336 NH1 ARG A 22 -14.938 -11.238 -4.963 1.00 0.00 N ATOM 337 NH2 ARG A 22 -14.403 -12.124 -6.968 1.00 0.00 N ATOM 0 H ARG A 22 -14.981 -7.027 -2.381 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.301 -7.256 -3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.082 -6.557 -4.722 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.646 -6.705 -5.715 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.744 -8.940 -3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.043 -8.822 -5.652 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.251 -8.589 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.580 -9.713 -4.226 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.558 -10.484 -6.940 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.754 -10.572 -4.213 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.708 -11.901 -4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.799 -12.151 -7.790 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.174 -12.786 -6.879 1.00 0.00 H new ATOM 351 N VAL A 23 -13.603 -4.468 -2.714 1.00 0.00 N ATOM 352 CA VAL A 23 -13.389 -2.982 -2.666 1.00 0.00 C ATOM 353 C VAL A 23 -12.699 -2.581 -1.356 1.00 0.00 C ATOM 354 O VAL A 23 -12.898 -3.186 -0.321 1.00 0.00 O ATOM 355 CB VAL A 23 -14.752 -2.290 -2.755 1.00 0.00 C ATOM 356 CG1 VAL A 23 -14.577 -0.776 -2.616 1.00 0.00 C ATOM 357 CG2 VAL A 23 -15.393 -2.604 -4.107 1.00 0.00 C ATOM 0 H VAL A 23 -14.270 -4.826 -2.031 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.754 -2.681 -3.499 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.392 -2.653 -1.951 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.550 -0.290 -2.680 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -14.121 -0.549 -1.652 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -13.935 -0.409 -3.416 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.364 -2.112 -4.172 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.748 -2.242 -4.908 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.525 -3.681 -4.206 1.00 0.00 H new ATOM 367 N ALA A 24 -11.894 -1.547 -1.400 1.00 0.00 N ATOM 368 CA ALA A 24 -11.187 -1.070 -0.170 1.00 0.00 C ATOM 369 C ALA A 24 -10.939 0.437 -0.300 1.00 0.00 C ATOM 370 O ALA A 24 -10.825 0.957 -1.393 1.00 0.00 O ATOM 371 CB ALA A 24 -9.849 -1.801 -0.020 1.00 0.00 C ATOM 0 H ALA A 24 -11.695 -1.008 -2.243 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.799 -1.274 0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.340 -1.448 0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.027 -2.873 0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.226 -1.602 -0.892 1.00 0.00 H new ATOM 377 N THR A 25 -10.864 1.143 0.805 1.00 0.00 N ATOM 378 CA THR A 25 -10.634 2.628 0.757 1.00 0.00 C ATOM 379 C THR A 25 -9.370 2.985 1.549 1.00 0.00 C ATOM 380 O THR A 25 -8.965 2.271 2.445 1.00 0.00 O ATOM 381 CB THR A 25 -11.832 3.339 1.397 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.157 2.700 2.624 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.036 3.280 0.457 1.00 0.00 C ATOM 0 H THR A 25 -10.952 0.754 1.744 1.00 0.00 H new ATOM 0 HA THR A 25 -10.516 2.941 -0.280 1.00 0.00 H new ATOM 0 HB THR A 25 -11.575 4.382 1.582 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.922 3.153 3.036 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.883 3.787 0.919 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.788 3.771 -0.484 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.297 2.239 0.265 1.00 0.00 H new ATOM 391 N VAL A 26 -8.754 4.100 1.236 1.00 0.00 N ATOM 392 CA VAL A 26 -7.524 4.527 1.978 1.00 0.00 C ATOM 393 C VAL A 26 -7.532 6.050 2.117 1.00 0.00 C ATOM 394 O VAL A 26 -7.814 6.767 1.177 1.00 0.00 O ATOM 395 CB VAL A 26 -6.270 4.095 1.209 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.037 4.255 2.100 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.410 2.632 0.795 1.00 0.00 C ATOM 0 H VAL A 26 -9.051 4.736 0.496 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.515 4.060 2.963 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.157 4.719 0.322 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.148 3.947 1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.936 5.299 2.397 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.147 3.633 2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.520 2.322 0.248 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.524 2.012 1.684 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.286 2.517 0.157 1.00 0.00 H new ATOM 529 N GLU A 34 -10.229 4.355 -4.315 1.00 0.00 N ATOM 530 CA GLU A 34 -10.721 2.939 -4.312 1.00 0.00 C ATOM 531 C GLU A 34 -9.767 2.033 -5.102 1.00 0.00 C ATOM 532 O GLU A 34 -9.093 2.458 -6.019 1.00 0.00 O ATOM 533 CB GLU A 34 -12.104 2.888 -4.968 1.00 0.00 C ATOM 534 CG GLU A 34 -13.010 3.954 -4.351 1.00 0.00 C ATOM 535 CD GLU A 34 -14.460 3.695 -4.764 1.00 0.00 C ATOM 536 OE1 GLU A 34 -14.687 3.470 -5.942 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.317 3.724 -3.897 1.00 0.00 O ATOM 0 HA GLU A 34 -10.772 2.589 -3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.013 3.052 -6.042 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.545 1.900 -4.832 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.922 3.937 -3.265 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.699 4.945 -4.680 1.00 0.00 H new ATOM 544 N PHE A 35 -9.732 0.775 -4.749 1.00 0.00 N ATOM 545 CA PHE A 35 -8.859 -0.214 -5.454 1.00 0.00 C ATOM 546 C PHE A 35 -9.639 -1.523 -5.585 1.00 0.00 C ATOM 547 O PHE A 35 -10.272 -1.966 -4.647 1.00 0.00 O ATOM 548 CB PHE A 35 -7.601 -0.463 -4.618 1.00 0.00 C ATOM 549 CG PHE A 35 -6.587 0.641 -4.840 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.011 0.817 -6.103 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.202 1.469 -3.777 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.057 1.821 -6.307 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.245 2.471 -3.979 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.674 2.649 -5.245 1.00 0.00 C ATOM 0 H PHE A 35 -10.283 0.382 -3.986 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.572 0.163 -6.436 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.864 -0.516 -3.562 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.164 -1.425 -4.886 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.303 0.177 -6.922 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.644 1.334 -2.801 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.616 1.957 -7.284 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.947 3.107 -3.158 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.939 3.424 -5.402 1.00 0.00 H new ATOM 564 N THR A 36 -9.597 -2.144 -6.737 1.00 0.00 N ATOM 565 CA THR A 36 -10.333 -3.435 -6.938 1.00 0.00 C ATOM 566 C THR A 36 -9.332 -4.537 -7.276 1.00 0.00 C ATOM 567 O THR A 36 -8.266 -4.285 -7.799 1.00 0.00 O ATOM 568 CB THR A 36 -11.333 -3.275 -8.089 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.722 -2.550 -9.147 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.568 -2.518 -7.594 1.00 0.00 C ATOM 0 H THR A 36 -9.082 -1.812 -7.553 1.00 0.00 H new ATOM 0 HA THR A 36 -10.870 -3.700 -6.027 1.00 0.00 H new ATOM 0 HB THR A 36 -11.634 -4.259 -8.449 1.00 0.00 H new ATOM 0 HG1 THR A 36 -10.181 -3.159 -9.691 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.278 -2.405 -8.413 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.036 -3.076 -6.783 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.271 -1.533 -7.233 1.00 0.00 H new ATOM 578 N ALA A 37 -9.665 -5.760 -6.971 1.00 0.00 N ATOM 579 CA ALA A 37 -8.732 -6.884 -7.265 1.00 0.00 C ATOM 580 C ALA A 37 -8.152 -6.754 -8.682 1.00 0.00 C ATOM 581 O ALA A 37 -7.156 -7.371 -9.005 1.00 0.00 O ATOM 582 CB ALA A 37 -9.486 -8.210 -7.147 1.00 0.00 C ATOM 0 H ALA A 37 -10.544 -6.030 -6.530 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.911 -6.853 -6.548 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.807 -9.035 -7.361 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.879 -8.317 -6.136 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.311 -8.224 -7.860 1.00 0.00 H new ATOM 588 N THR A 38 -8.763 -5.975 -9.538 1.00 0.00 N ATOM 589 CA THR A 38 -8.232 -5.841 -10.924 1.00 0.00 C ATOM 590 C THR A 38 -6.902 -5.076 -10.910 1.00 0.00 C ATOM 591 O THR A 38 -6.108 -5.208 -11.820 1.00 0.00 O ATOM 592 CB THR A 38 -9.253 -5.086 -11.788 1.00 0.00 C ATOM 593 OG1 THR A 38 -9.812 -4.021 -11.033 1.00 0.00 O ATOM 594 CG2 THR A 38 -10.369 -6.038 -12.231 1.00 0.00 C ATOM 0 H THR A 38 -9.601 -5.430 -9.337 1.00 0.00 H new ATOM 0 HA THR A 38 -8.062 -6.834 -11.340 1.00 0.00 H new ATOM 0 HB THR A 38 -8.752 -4.688 -12.670 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.463 -3.537 -11.583 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.089 -5.495 -12.843 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.941 -6.855 -12.813 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.872 -6.443 -11.353 1.00 0.00 H new ATOM 602 N SER A 39 -6.652 -4.273 -9.898 1.00 0.00 N ATOM 603 CA SER A 39 -5.366 -3.496 -9.847 1.00 0.00 C ATOM 604 C SER A 39 -4.490 -4.001 -8.692 1.00 0.00 C ATOM 605 O SER A 39 -3.558 -3.345 -8.277 1.00 0.00 O ATOM 606 CB SER A 39 -5.683 -2.016 -9.641 1.00 0.00 C ATOM 607 OG SER A 39 -6.334 -1.841 -8.390 1.00 0.00 O ATOM 0 H SER A 39 -7.280 -4.122 -9.108 1.00 0.00 H new ATOM 0 HA SER A 39 -4.826 -3.631 -10.784 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.765 -1.429 -9.671 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.320 -1.654 -10.448 1.00 0.00 H new ATOM 0 HG SER A 39 -6.939 -1.072 -8.441 1.00 0.00 H new ATOM 613 N VAL A 40 -4.777 -5.163 -8.174 1.00 0.00 N ATOM 614 CA VAL A 40 -3.956 -5.708 -7.050 1.00 0.00 C ATOM 615 C VAL A 40 -2.463 -5.639 -7.419 1.00 0.00 C ATOM 616 O VAL A 40 -1.594 -5.797 -6.578 1.00 0.00 O ATOM 617 CB VAL A 40 -4.393 -7.165 -6.773 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.064 -8.064 -7.970 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.683 -7.714 -5.530 1.00 0.00 C ATOM 0 H VAL A 40 -5.545 -5.761 -8.479 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.109 -5.116 -6.148 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.470 -7.162 -6.605 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.379 -9.085 -7.756 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.589 -7.700 -8.853 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.990 -8.047 -8.154 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.004 -8.740 -5.351 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.605 -7.693 -5.688 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.935 -7.100 -4.666 1.00 0.00 H new ATOM 629 N SER A 41 -2.154 -5.390 -8.668 1.00 0.00 N ATOM 630 CA SER A 41 -0.721 -5.316 -9.083 1.00 0.00 C ATOM 631 C SER A 41 -0.162 -3.911 -8.840 1.00 0.00 C ATOM 632 O SER A 41 0.864 -3.747 -8.207 1.00 0.00 O ATOM 633 CB SER A 41 -0.611 -5.652 -10.570 1.00 0.00 C ATOM 634 OG SER A 41 0.749 -5.550 -10.975 1.00 0.00 O ATOM 0 H SER A 41 -2.831 -5.235 -9.415 1.00 0.00 H new ATOM 0 HA SER A 41 -0.146 -6.029 -8.493 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.983 -6.660 -10.756 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.229 -4.971 -11.155 1.00 0.00 H new ATOM 0 HG SER A 41 0.824 -5.766 -11.928 1.00 0.00 H new ATOM 640 N ASP A 42 -0.811 -2.894 -9.340 1.00 0.00 N ATOM 641 CA ASP A 42 -0.280 -1.519 -9.129 1.00 0.00 C ATOM 642 C ASP A 42 -0.210 -1.225 -7.629 1.00 0.00 C ATOM 643 O ASP A 42 0.567 -0.403 -7.189 1.00 0.00 O ATOM 644 CB ASP A 42 -1.164 -0.485 -9.838 1.00 0.00 C ATOM 645 CG ASP A 42 -2.493 -0.316 -9.097 1.00 0.00 C ATOM 646 OD1 ASP A 42 -2.781 -1.131 -8.238 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.200 0.631 -9.401 1.00 0.00 O ATOM 0 H ASP A 42 -1.675 -2.955 -9.879 1.00 0.00 H new ATOM 0 HA ASP A 42 0.722 -1.454 -9.554 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.645 0.472 -9.888 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.351 -0.801 -10.864 1.00 0.00 H new ATOM 652 N LEU A 43 -0.998 -1.900 -6.832 1.00 0.00 N ATOM 653 CA LEU A 43 -0.934 -1.649 -5.369 1.00 0.00 C ATOM 654 C LEU A 43 0.346 -2.291 -4.832 1.00 0.00 C ATOM 655 O LEU A 43 1.047 -1.712 -4.025 1.00 0.00 O ATOM 656 CB LEU A 43 -2.162 -2.257 -4.679 1.00 0.00 C ATOM 657 CG LEU A 43 -2.149 -1.945 -3.163 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.789 -0.575 -2.895 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.937 -3.024 -2.410 1.00 0.00 C ATOM 0 H LEU A 43 -1.673 -2.604 -7.130 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.927 -0.578 -5.169 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.072 -1.860 -5.129 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.175 -3.336 -4.833 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.115 -1.931 -2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.773 -0.369 -1.825 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.229 0.198 -3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.820 -0.580 -3.248 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.927 -2.803 -1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.966 -3.039 -2.768 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.478 -3.997 -2.584 1.00 0.00 H new ATOM 671 N LYS A 44 0.667 -3.479 -5.277 1.00 0.00 N ATOM 672 CA LYS A 44 1.914 -4.131 -4.782 1.00 0.00 C ATOM 673 C LYS A 44 3.086 -3.152 -4.946 1.00 0.00 C ATOM 674 O LYS A 44 3.980 -3.099 -4.126 1.00 0.00 O ATOM 675 CB LYS A 44 2.187 -5.411 -5.599 1.00 0.00 C ATOM 676 CG LYS A 44 1.504 -6.613 -4.938 1.00 0.00 C ATOM 677 CD LYS A 44 1.792 -7.874 -5.755 1.00 0.00 C ATOM 678 CE LYS A 44 1.136 -9.085 -5.086 1.00 0.00 C ATOM 679 NZ LYS A 44 1.449 -9.081 -3.629 1.00 0.00 N ATOM 0 H LYS A 44 0.127 -4.019 -5.953 1.00 0.00 H new ATOM 0 HA LYS A 44 1.801 -4.397 -3.731 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.818 -5.288 -6.617 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.261 -5.586 -5.668 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.868 -6.736 -3.918 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.429 -6.445 -4.875 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.411 -7.756 -6.769 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.868 -8.029 -5.835 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.057 -9.056 -5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.497 -10.006 -5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.392 -10.051 -3.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.409 -8.710 -3.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.764 -8.479 -3.128 1.00 0.00 H new ATOM 693 N LYS A 45 3.091 -2.381 -6.001 1.00 0.00 N ATOM 694 CA LYS A 45 4.204 -1.417 -6.214 1.00 0.00 C ATOM 695 C LYS A 45 4.105 -0.272 -5.198 1.00 0.00 C ATOM 696 O LYS A 45 5.080 0.116 -4.586 1.00 0.00 O ATOM 697 CB LYS A 45 4.107 -0.854 -7.636 1.00 0.00 C ATOM 698 CG LYS A 45 5.452 -0.255 -8.043 1.00 0.00 C ATOM 699 CD LYS A 45 5.274 0.621 -9.288 1.00 0.00 C ATOM 700 CE LYS A 45 4.788 -0.237 -10.462 1.00 0.00 C ATOM 701 NZ LYS A 45 3.321 -0.461 -10.342 1.00 0.00 N ATOM 0 H LYS A 45 2.371 -2.379 -6.723 1.00 0.00 H new ATOM 0 HA LYS A 45 5.159 -1.925 -6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.824 -1.644 -8.332 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.329 -0.092 -7.684 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.859 0.339 -7.224 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.168 -1.051 -8.246 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.556 1.416 -9.085 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.218 1.102 -9.544 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.015 0.258 -11.406 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.313 -1.192 -10.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.140 -1.457 -10.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.937 0.150 -9.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.860 -0.232 -11.246 1.00 0.00 H new ATOM 715 N TYR A 46 2.931 0.267 -5.013 1.00 0.00 N ATOM 716 CA TYR A 46 2.755 1.385 -4.040 1.00 0.00 C ATOM 717 C TYR A 46 3.307 0.959 -2.675 1.00 0.00 C ATOM 718 O TYR A 46 3.773 1.771 -1.899 1.00 0.00 O ATOM 719 CB TYR A 46 1.259 1.698 -3.934 1.00 0.00 C ATOM 720 CG TYR A 46 0.995 2.837 -2.965 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.559 4.101 -3.190 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.162 2.633 -1.852 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.297 5.153 -2.301 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.101 3.687 -0.968 1.00 0.00 C ATOM 725 CZ TYR A 46 0.468 4.946 -1.193 1.00 0.00 C ATOM 726 OH TYR A 46 0.209 5.985 -0.321 1.00 0.00 O ATOM 0 H TYR A 46 2.080 -0.020 -5.497 1.00 0.00 H new ATOM 0 HA TYR A 46 3.293 2.273 -4.372 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.870 1.959 -4.918 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.723 0.808 -3.605 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.195 4.264 -4.048 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.276 1.661 -1.678 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.736 6.125 -2.472 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.742 3.529 -0.114 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.385 5.673 0.393 1.00 0.00 H new ATOM 736 N ILE A 47 3.269 -0.314 -2.382 1.00 0.00 N ATOM 737 CA ILE A 47 3.799 -0.796 -1.074 1.00 0.00 C ATOM 738 C ILE A 47 5.328 -0.867 -1.153 1.00 0.00 C ATOM 739 O ILE A 47 6.022 -0.647 -0.179 1.00 0.00 O ATOM 740 CB ILE A 47 3.224 -2.184 -0.762 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.726 -2.058 -0.464 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.933 -2.773 0.463 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.094 -3.451 -0.412 1.00 0.00 C ATOM 0 H ILE A 47 2.894 -1.040 -2.992 1.00 0.00 H new ATOM 0 HA ILE A 47 3.506 -0.109 -0.280 1.00 0.00 H new ATOM 0 HB ILE A 47 3.376 -2.838 -1.620 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.576 -1.544 0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.241 -1.456 -1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.522 -3.759 0.682 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.000 -2.862 0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.781 -2.118 1.321 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.029 -3.360 -0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.232 -3.949 -1.372 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.571 -4.038 0.373 1.00 0.00 H new ATOM 755 N ALA A 48 5.855 -1.169 -2.307 1.00 0.00 N ATOM 756 CA ALA A 48 7.335 -1.255 -2.455 1.00 0.00 C ATOM 757 C ALA A 48 7.943 0.153 -2.452 1.00 0.00 C ATOM 758 O ALA A 48 9.004 0.381 -1.904 1.00 0.00 O ATOM 759 CB ALA A 48 7.673 -1.949 -3.775 1.00 0.00 C ATOM 0 H ALA A 48 5.323 -1.360 -3.156 1.00 0.00 H new ATOM 0 HA ALA A 48 7.746 -1.826 -1.622 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.755 -2.013 -3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.248 -2.953 -3.778 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.257 -1.377 -4.604 1.00 0.00 H new ATOM 765 N GLU A 49 7.287 1.095 -3.074 1.00 0.00 N ATOM 766 CA GLU A 49 7.837 2.480 -3.123 1.00 0.00 C ATOM 767 C GLU A 49 7.845 3.104 -1.723 1.00 0.00 C ATOM 768 O GLU A 49 8.731 3.864 -1.387 1.00 0.00 O ATOM 769 CB GLU A 49 6.990 3.338 -4.066 1.00 0.00 C ATOM 770 CG GLU A 49 7.131 2.816 -5.497 1.00 0.00 C ATOM 771 CD GLU A 49 6.207 3.608 -6.422 1.00 0.00 C ATOM 772 OE1 GLU A 49 6.605 4.681 -6.848 1.00 0.00 O ATOM 773 OE2 GLU A 49 5.117 3.129 -6.691 1.00 0.00 O ATOM 0 H GLU A 49 6.394 0.965 -3.550 1.00 0.00 H new ATOM 0 HA GLU A 49 8.862 2.437 -3.492 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.944 3.311 -3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.310 4.379 -4.014 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.165 2.911 -5.830 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.880 1.756 -5.535 1.00 0.00 H new ATOM 780 N LEU A 50 6.876 2.802 -0.899 1.00 0.00 N ATOM 781 CA LEU A 50 6.878 3.410 0.473 1.00 0.00 C ATOM 782 C LEU A 50 7.994 2.777 1.309 1.00 0.00 C ATOM 783 O LEU A 50 8.577 3.421 2.158 1.00 0.00 O ATOM 784 CB LEU A 50 5.521 3.219 1.188 1.00 0.00 C ATOM 785 CG LEU A 50 4.467 4.200 0.629 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.091 3.889 1.257 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.867 5.663 0.948 1.00 0.00 C ATOM 0 H LEU A 50 6.098 2.176 -1.105 1.00 0.00 H new ATOM 0 HA LEU A 50 7.049 4.481 0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.176 2.193 1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.643 3.380 2.259 1.00 0.00 H new ATOM 0 HG LEU A 50 4.412 4.081 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.347 4.581 0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.802 2.867 1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.152 3.999 2.340 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.114 6.342 0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.936 5.794 2.028 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.833 5.884 0.493 1.00 0.00 H new ATOM 799 N GLU A 51 8.307 1.529 1.083 1.00 0.00 N ATOM 800 CA GLU A 51 9.396 0.895 1.880 1.00 0.00 C ATOM 801 C GLU A 51 10.732 1.564 1.534 1.00 0.00 C ATOM 802 O GLU A 51 11.629 1.630 2.351 1.00 0.00 O ATOM 803 CB GLU A 51 9.474 -0.612 1.584 1.00 0.00 C ATOM 804 CG GLU A 51 8.354 -1.345 2.324 1.00 0.00 C ATOM 805 CD GLU A 51 8.636 -1.333 3.828 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.500 -2.083 4.254 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.984 -0.577 4.528 1.00 0.00 O ATOM 0 H GLU A 51 7.862 0.928 0.390 1.00 0.00 H new ATOM 0 HA GLU A 51 9.183 1.027 2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.388 -0.786 0.511 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.443 -1.003 1.894 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.396 -0.866 2.120 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.280 -2.372 1.966 1.00 0.00 H new ATOM 814 N VAL A 52 10.877 2.062 0.331 1.00 0.00 N ATOM 815 CA VAL A 52 12.161 2.722 -0.051 1.00 0.00 C ATOM 816 C VAL A 52 12.173 4.168 0.456 1.00 0.00 C ATOM 817 O VAL A 52 13.218 4.772 0.598 1.00 0.00 O ATOM 818 CB VAL A 52 12.311 2.716 -1.577 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.545 3.529 -1.977 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.474 1.276 -2.073 1.00 0.00 C ATOM 0 H VAL A 52 10.165 2.040 -0.399 1.00 0.00 H new ATOM 0 HA VAL A 52 12.990 2.175 0.398 1.00 0.00 H new ATOM 0 HB VAL A 52 11.421 3.159 -2.025 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.649 3.523 -3.062 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.433 4.556 -1.629 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.433 3.088 -1.525 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.580 1.275 -3.158 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.362 0.834 -1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.596 0.693 -1.794 1.00 0.00 H new ATOM 830 N GLN A 53 11.026 4.734 0.728 1.00 0.00 N ATOM 831 CA GLN A 53 10.983 6.143 1.222 1.00 0.00 C ATOM 832 C GLN A 53 11.020 6.132 2.749 1.00 0.00 C ATOM 833 O GLN A 53 11.144 7.160 3.384 1.00 0.00 O ATOM 834 CB GLN A 53 9.694 6.823 0.740 1.00 0.00 C ATOM 835 CG GLN A 53 9.734 6.966 -0.783 1.00 0.00 C ATOM 836 CD GLN A 53 8.408 7.549 -1.276 1.00 0.00 C ATOM 837 OE1 GLN A 53 8.221 8.750 -1.275 1.00 0.00 O ATOM 838 NE2 GLN A 53 7.473 6.744 -1.700 1.00 0.00 N ATOM 0 H GLN A 53 10.117 4.282 0.629 1.00 0.00 H new ATOM 0 HA GLN A 53 11.839 6.695 0.836 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.826 6.235 1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.591 7.803 1.206 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.560 7.614 -1.076 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.911 5.995 -1.246 1.00 0.00 H new ATOM 0 HE21 GLN A 53 7.630 5.736 -1.701 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.585 7.123 -2.031 1.00 0.00 H new ATOM 847 N THR A 54 10.906 4.966 3.338 1.00 0.00 N ATOM 848 CA THR A 54 10.922 4.846 4.828 1.00 0.00 C ATOM 849 C THR A 54 12.042 3.873 5.229 1.00 0.00 C ATOM 850 O THR A 54 12.748 4.087 6.194 1.00 0.00 O ATOM 851 CB THR A 54 9.528 4.348 5.281 1.00 0.00 C ATOM 852 OG1 THR A 54 8.846 5.412 5.925 1.00 0.00 O ATOM 853 CG2 THR A 54 9.621 3.160 6.252 1.00 0.00 C ATOM 0 H THR A 54 10.801 4.081 2.842 1.00 0.00 H new ATOM 0 HA THR A 54 11.121 5.802 5.312 1.00 0.00 H new ATOM 0 HB THR A 54 8.991 4.013 4.394 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.961 5.106 6.214 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.618 2.847 6.541 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.134 2.331 5.764 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.178 3.459 7.140 1.00 0.00 H new