USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 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 15 HIS : no HD1:sc= -0.0822 X(o=0.78,f=0.86) USER MOD Set 1.2: A 19 THR OG1 : rot 65:sc= 0.863 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 146:sc= -0.16 (180deg=-0.933) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 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+ -156:sc= -0.164 (180deg=-0.954) USER MOD Single : A 45 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.128) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.0593 USER MOD Single : A 53 GLN : amide:sc= -0.429 K(o=-0.43,f=-2.8!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 3.122 4.151 10.301 1.00 0.00 N ATOM 78 CA GLU A 5 1.638 4.090 10.531 1.00 0.00 C ATOM 79 C GLU A 5 0.912 3.792 9.213 1.00 0.00 C ATOM 80 O GLU A 5 0.440 2.693 8.994 1.00 0.00 O ATOM 81 CB GLU A 5 1.155 5.441 11.104 1.00 0.00 C ATOM 82 CG GLU A 5 1.222 5.423 12.638 1.00 0.00 C ATOM 83 CD GLU A 5 0.091 4.551 13.187 1.00 0.00 C ATOM 84 OE1 GLU A 5 -0.610 3.952 12.389 1.00 0.00 O ATOM 85 OE2 GLU A 5 -0.054 4.496 14.397 1.00 0.00 O ATOM 0 HA GLU A 5 1.415 3.293 11.240 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.773 6.250 10.716 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.133 5.637 10.780 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.187 5.036 12.966 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.136 6.437 13.028 1.00 0.00 H new ATOM 92 N GLU A 6 0.799 4.760 8.340 1.00 0.00 N ATOM 93 CA GLU A 6 0.078 4.516 7.052 1.00 0.00 C ATOM 94 C GLU A 6 0.560 3.199 6.430 1.00 0.00 C ATOM 95 O GLU A 6 -0.180 2.517 5.750 1.00 0.00 O ATOM 96 CB GLU A 6 0.296 5.687 6.070 1.00 0.00 C ATOM 97 CG GLU A 6 1.802 5.896 5.745 1.00 0.00 C ATOM 98 CD GLU A 6 1.982 6.210 4.253 1.00 0.00 C ATOM 99 OE1 GLU A 6 1.122 6.874 3.699 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.977 5.779 3.694 1.00 0.00 O ATOM 0 H GLU A 6 1.171 5.702 8.460 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.990 4.444 7.258 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.251 5.494 5.147 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.114 6.602 6.499 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.202 6.712 6.347 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.366 5.001 6.007 1.00 0.00 H new ATOM 107 N LEU A 7 1.788 2.833 6.668 1.00 0.00 N ATOM 108 CA LEU A 7 2.312 1.558 6.106 1.00 0.00 C ATOM 109 C LEU A 7 1.430 0.405 6.600 1.00 0.00 C ATOM 110 O LEU A 7 0.911 -0.374 5.824 1.00 0.00 O ATOM 111 CB LEU A 7 3.752 1.359 6.603 1.00 0.00 C ATOM 112 CG LEU A 7 4.230 -0.081 6.364 1.00 0.00 C ATOM 113 CD1 LEU A 7 4.020 -0.464 4.899 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.719 -0.177 6.703 1.00 0.00 C ATOM 0 H LEU A 7 2.454 3.364 7.230 1.00 0.00 H new ATOM 0 HA LEU A 7 2.301 1.585 5.016 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.416 2.055 6.090 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.807 1.591 7.667 1.00 0.00 H new ATOM 0 HG LEU A 7 3.659 -0.761 6.997 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.361 -1.486 4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.961 -0.392 4.652 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.588 0.213 4.261 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.065 -1.197 6.536 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.282 0.506 6.067 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.872 0.091 7.748 1.00 0.00 H new ATOM 126 N ALA A 8 1.268 0.292 7.891 1.00 0.00 N ATOM 127 CA ALA A 8 0.434 -0.810 8.452 1.00 0.00 C ATOM 128 C ALA A 8 -0.949 -0.819 7.793 1.00 0.00 C ATOM 129 O ALA A 8 -1.533 -1.863 7.573 1.00 0.00 O ATOM 130 CB ALA A 8 0.275 -0.603 9.960 1.00 0.00 C ATOM 0 H ALA A 8 1.679 0.918 8.584 1.00 0.00 H new ATOM 0 HA ALA A 8 0.925 -1.763 8.255 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.334 -1.406 10.375 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.257 -0.610 10.434 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.211 0.355 10.147 1.00 0.00 H new ATOM 136 N ALA A 9 -1.483 0.330 7.485 1.00 0.00 N ATOM 137 CA ALA A 9 -2.833 0.379 6.853 1.00 0.00 C ATOM 138 C ALA A 9 -2.779 -0.228 5.448 1.00 0.00 C ATOM 139 O ALA A 9 -3.651 -0.977 5.053 1.00 0.00 O ATOM 140 CB ALA A 9 -3.299 1.833 6.762 1.00 0.00 C ATOM 0 H ALA A 9 -1.044 1.237 7.643 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.532 -0.194 7.461 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.286 1.871 6.300 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.350 2.262 7.763 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.594 2.404 6.158 1.00 0.00 H new ATOM 146 N ALA A 10 -1.771 0.094 4.685 1.00 0.00 N ATOM 147 CA ALA A 10 -1.675 -0.463 3.305 1.00 0.00 C ATOM 148 C ALA A 10 -1.642 -1.993 3.365 1.00 0.00 C ATOM 149 O ALA A 10 -2.295 -2.671 2.592 1.00 0.00 O ATOM 150 CB ALA A 10 -0.397 0.049 2.638 1.00 0.00 C ATOM 0 H ALA A 10 -1.011 0.717 4.956 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.542 -0.145 2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.325 -0.357 1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.423 1.138 2.590 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.469 -0.268 3.219 1.00 0.00 H new ATOM 156 N ARG A 11 -0.885 -2.546 4.273 1.00 0.00 N ATOM 157 CA ARG A 11 -0.812 -4.030 4.375 1.00 0.00 C ATOM 158 C ARG A 11 -2.218 -4.590 4.597 1.00 0.00 C ATOM 159 O ARG A 11 -2.563 -5.648 4.106 1.00 0.00 O ATOM 160 CB ARG A 11 0.079 -4.422 5.555 1.00 0.00 C ATOM 161 CG ARG A 11 1.541 -4.139 5.208 1.00 0.00 C ATOM 162 CD ARG A 11 2.443 -4.656 6.331 1.00 0.00 C ATOM 163 NE ARG A 11 1.917 -4.189 7.645 1.00 0.00 N ATOM 164 CZ ARG A 11 2.339 -4.741 8.749 1.00 0.00 C ATOM 165 NH1 ARG A 11 3.220 -5.702 8.704 1.00 0.00 N ATOM 166 NH2 ARG A 11 1.879 -4.331 9.900 1.00 0.00 N ATOM 0 H ARG A 11 -0.315 -2.035 4.947 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.393 -4.436 3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.210 -3.861 6.444 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.052 -5.479 5.788 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.802 -4.622 4.266 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.692 -3.068 5.070 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.482 -5.745 6.309 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.462 -4.298 6.187 1.00 0.00 H new ATOM 0 HE ARG A 11 1.227 -3.438 7.681 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.580 -6.023 7.805 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.549 -6.133 9.568 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.190 -3.580 9.936 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.208 -4.762 10.764 1.00 0.00 H new ATOM 180 N ALA A 12 -3.030 -3.888 5.340 1.00 0.00 N ATOM 181 CA ALA A 12 -4.413 -4.375 5.603 1.00 0.00 C ATOM 182 C ALA A 12 -5.189 -4.468 4.288 1.00 0.00 C ATOM 183 O ALA A 12 -5.925 -5.406 4.058 1.00 0.00 O ATOM 184 CB ALA A 12 -5.123 -3.400 6.546 1.00 0.00 C ATOM 0 H ALA A 12 -2.794 -2.997 5.777 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.366 -5.362 6.063 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.135 -3.754 6.740 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.574 -3.338 7.486 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.166 -2.413 6.084 1.00 0.00 H new ATOM 190 N ALA A 13 -5.035 -3.502 3.423 1.00 0.00 N ATOM 191 CA ALA A 13 -5.770 -3.543 2.129 1.00 0.00 C ATOM 192 C ALA A 13 -5.425 -4.839 1.386 1.00 0.00 C ATOM 193 O ALA A 13 -6.262 -5.435 0.737 1.00 0.00 O ATOM 194 CB ALA A 13 -5.385 -2.324 1.280 1.00 0.00 C ATOM 0 H ALA A 13 -4.434 -2.689 3.557 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.844 -3.517 2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.924 -2.355 0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.645 -1.411 1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.312 -2.339 1.088 1.00 0.00 H new ATOM 200 N LEU A 14 -4.200 -5.287 1.480 1.00 0.00 N ATOM 201 CA LEU A 14 -3.814 -6.552 0.783 1.00 0.00 C ATOM 202 C LEU A 14 -4.588 -7.722 1.404 1.00 0.00 C ATOM 203 O LEU A 14 -4.958 -8.662 0.729 1.00 0.00 O ATOM 204 CB LEU A 14 -2.291 -6.766 0.925 1.00 0.00 C ATOM 205 CG LEU A 14 -1.883 -8.201 0.543 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.282 -8.497 -0.904 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.364 -8.339 0.679 1.00 0.00 C ATOM 0 H LEU A 14 -3.453 -4.835 2.007 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.060 -6.491 -0.277 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.762 -6.055 0.290 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.988 -6.562 1.952 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.389 -8.905 1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.988 -9.514 -1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.362 -8.393 -1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.781 -7.795 -1.570 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.065 -9.352 0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.127 -7.628 0.015 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.071 -8.135 1.709 1.00 0.00 H new ATOM 219 N HIS A 15 -4.833 -7.675 2.686 1.00 0.00 N ATOM 220 CA HIS A 15 -5.575 -8.785 3.348 1.00 0.00 C ATOM 221 C HIS A 15 -7.061 -8.693 3.042 1.00 0.00 C ATOM 222 O HIS A 15 -7.719 -9.690 2.838 1.00 0.00 O ATOM 223 CB HIS A 15 -5.361 -8.704 4.861 1.00 0.00 C ATOM 224 CG HIS A 15 -6.033 -9.875 5.525 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.368 -11.067 5.770 1.00 0.00 N ATOM 226 CD2 HIS A 15 -7.309 -10.052 5.999 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.239 -11.901 6.368 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.437 -11.333 6.532 1.00 0.00 N ATOM 0 H HIS A 15 -4.551 -6.914 3.304 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.199 -9.735 2.968 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.295 -8.705 5.089 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.769 -7.770 5.247 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.094 -9.311 5.964 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.999 -12.907 6.678 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.267 -11.748 6.956 1.00 0.00 H new ATOM 236 N ASP A 16 -7.609 -7.520 3.040 1.00 0.00 N ATOM 237 CA ASP A 16 -9.067 -7.399 2.784 1.00 0.00 C ATOM 238 C ASP A 16 -9.392 -7.577 1.295 1.00 0.00 C ATOM 239 O ASP A 16 -10.469 -8.016 0.945 1.00 0.00 O ATOM 240 CB ASP A 16 -9.542 -6.024 3.259 1.00 0.00 C ATOM 241 CG ASP A 16 -11.063 -6.028 3.412 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.550 -6.764 4.255 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.714 -5.294 2.686 1.00 0.00 O ATOM 0 H ASP A 16 -7.117 -6.642 3.203 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.583 -8.187 3.332 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.072 -5.775 4.210 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.241 -5.258 2.545 1.00 0.00 H new ATOM 248 N LEU A 17 -8.494 -7.233 0.410 1.00 0.00 N ATOM 249 CA LEU A 17 -8.809 -7.387 -1.049 1.00 0.00 C ATOM 250 C LEU A 17 -8.654 -8.851 -1.492 1.00 0.00 C ATOM 251 O LEU A 17 -9.313 -9.287 -2.414 1.00 0.00 O ATOM 252 CB LEU A 17 -7.889 -6.501 -1.915 1.00 0.00 C ATOM 253 CG LEU A 17 -8.337 -5.033 -1.859 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.316 -4.181 -2.620 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.733 -4.861 -2.504 1.00 0.00 C ATOM 0 H LEU A 17 -7.570 -6.858 0.624 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.843 -7.073 -1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.860 -6.586 -1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.905 -6.852 -2.947 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.398 -4.717 -0.818 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.620 -3.135 -2.589 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.335 -4.287 -2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.265 -4.514 -3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.031 -3.814 -2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.694 -5.177 -3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.459 -5.471 -1.967 1.00 0.00 H new ATOM 267 N MET A 18 -7.783 -9.608 -0.867 1.00 0.00 N ATOM 268 CA MET A 18 -7.587 -11.036 -1.288 1.00 0.00 C ATOM 269 C MET A 18 -8.314 -11.976 -0.321 1.00 0.00 C ATOM 270 O MET A 18 -8.374 -13.171 -0.533 1.00 0.00 O ATOM 271 CB MET A 18 -6.080 -11.341 -1.310 1.00 0.00 C ATOM 272 CG MET A 18 -5.826 -12.850 -1.425 1.00 0.00 C ATOM 273 SD MET A 18 -6.861 -13.557 -2.733 1.00 0.00 S ATOM 274 CE MET A 18 -5.807 -13.097 -4.130 1.00 0.00 C ATOM 0 H MET A 18 -7.201 -9.302 -0.087 1.00 0.00 H new ATOM 0 HA MET A 18 -8.003 -11.190 -2.284 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.613 -10.825 -2.149 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.615 -10.958 -0.402 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.774 -13.034 -1.643 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.044 -13.337 -0.475 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.262 -13.442 -5.058 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.696 -12.013 -4.161 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.827 -13.559 -4.014 1.00 0.00 H new ATOM 284 N THR A 19 -8.884 -11.456 0.732 1.00 0.00 N ATOM 285 CA THR A 19 -9.612 -12.339 1.690 1.00 0.00 C ATOM 286 C THR A 19 -11.084 -12.443 1.275 1.00 0.00 C ATOM 287 O THR A 19 -11.764 -13.389 1.620 1.00 0.00 O ATOM 288 CB THR A 19 -9.514 -11.756 3.102 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.175 -11.866 3.565 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.437 -12.530 4.042 1.00 0.00 C ATOM 0 H THR A 19 -8.878 -10.464 0.970 1.00 0.00 H new ATOM 0 HA THR A 19 -9.163 -13.332 1.679 1.00 0.00 H new ATOM 0 HB THR A 19 -9.812 -10.708 3.082 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.590 -11.312 3.007 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.366 -12.113 5.047 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.465 -12.451 3.689 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.140 -13.578 4.062 1.00 0.00 H new ATOM 298 N GLY A 20 -11.585 -11.488 0.540 1.00 0.00 N ATOM 299 CA GLY A 20 -13.013 -11.562 0.118 1.00 0.00 C ATOM 300 C GLY A 20 -13.488 -10.205 -0.407 1.00 0.00 C ATOM 301 O GLY A 20 -13.855 -10.073 -1.559 1.00 0.00 O ATOM 0 H GLY A 20 -11.073 -10.667 0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.131 -12.320 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.632 -11.869 0.961 1.00 0.00 H new ATOM 305 N LYS A 21 -13.504 -9.199 0.424 1.00 0.00 N ATOM 306 CA LYS A 21 -13.979 -7.862 -0.038 1.00 0.00 C ATOM 307 C LYS A 21 -13.286 -7.508 -1.360 1.00 0.00 C ATOM 308 O LYS A 21 -12.086 -7.623 -1.492 1.00 0.00 O ATOM 309 CB LYS A 21 -13.665 -6.787 1.022 1.00 0.00 C ATOM 310 CG LYS A 21 -13.659 -7.400 2.432 1.00 0.00 C ATOM 311 CD LYS A 21 -14.934 -8.240 2.671 1.00 0.00 C ATOM 312 CE LYS A 21 -15.369 -8.138 4.139 1.00 0.00 C ATOM 313 NZ LYS A 21 -15.735 -6.727 4.450 1.00 0.00 N ATOM 0 H LYS A 21 -13.210 -9.244 1.400 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.058 -7.897 -0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.696 -6.335 0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.407 -5.990 0.970 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.776 -8.027 2.557 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.595 -6.608 3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.736 -7.890 2.021 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.746 -9.282 2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.219 -8.795 4.324 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.562 -8.468 4.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.513 -6.714 5.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.910 -6.234 4.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.038 -6.247 3.579 1.00 0.00 H new ATOM 327 N ARG A 22 -14.035 -7.082 -2.341 1.00 0.00 N ATOM 328 CA ARG A 22 -13.423 -6.721 -3.656 1.00 0.00 C ATOM 329 C ARG A 22 -13.119 -5.220 -3.695 1.00 0.00 C ATOM 330 O ARG A 22 -12.397 -4.752 -4.553 1.00 0.00 O ATOM 331 CB ARG A 22 -14.401 -7.071 -4.781 1.00 0.00 C ATOM 332 CG ARG A 22 -14.868 -8.519 -4.619 1.00 0.00 C ATOM 333 CD ARG A 22 -15.661 -8.942 -5.856 1.00 0.00 C ATOM 334 NE ARG A 22 -16.252 -10.291 -5.631 1.00 0.00 N ATOM 335 CZ ARG A 22 -17.202 -10.726 -6.412 1.00 0.00 C ATOM 336 NH1 ARG A 22 -17.635 -9.979 -7.390 1.00 0.00 N ATOM 337 NH2 ARG A 22 -17.719 -11.908 -6.214 1.00 0.00 N ATOM 0 H ARG A 22 -15.047 -6.968 -2.290 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.495 -7.278 -3.787 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.257 -6.397 -4.756 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.920 -6.939 -5.750 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.009 -9.176 -4.483 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.487 -8.615 -3.727 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.449 -8.218 -6.061 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.010 -8.960 -6.730 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.914 -10.875 -4.866 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.231 -9.055 -7.544 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.378 -10.319 -8.001 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -17.380 -12.491 -5.449 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.462 -12.248 -6.824 1.00 0.00 H new ATOM 351 N VAL A 23 -13.676 -4.461 -2.779 1.00 0.00 N ATOM 352 CA VAL A 23 -13.440 -2.978 -2.761 1.00 0.00 C ATOM 353 C VAL A 23 -12.726 -2.571 -1.464 1.00 0.00 C ATOM 354 O VAL A 23 -12.922 -3.160 -0.419 1.00 0.00 O ATOM 355 CB VAL A 23 -14.795 -2.263 -2.840 1.00 0.00 C ATOM 356 CG1 VAL A 23 -14.604 -0.757 -2.652 1.00 0.00 C ATOM 357 CG2 VAL A 23 -15.431 -2.526 -4.207 1.00 0.00 C ATOM 0 H VAL A 23 -14.287 -4.806 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.815 -2.700 -3.610 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.445 -2.643 -2.052 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.571 -0.258 -2.710 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -14.154 -0.566 -1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -13.950 -0.373 -3.435 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.394 -2.018 -4.264 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.775 -2.149 -4.992 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.578 -3.598 -4.340 1.00 0.00 H new ATOM 367 N ALA A 24 -11.907 -1.552 -1.531 1.00 0.00 N ATOM 368 CA ALA A 24 -11.176 -1.071 -0.320 1.00 0.00 C ATOM 369 C ALA A 24 -10.912 0.429 -0.475 1.00 0.00 C ATOM 370 O ALA A 24 -10.824 0.935 -1.576 1.00 0.00 O ATOM 371 CB ALA A 24 -9.845 -1.819 -0.180 1.00 0.00 C ATOM 0 H ALA A 24 -11.712 -1.027 -2.383 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.775 -1.256 0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.319 -1.462 0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.037 -2.888 -0.082 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.232 -1.640 -1.063 1.00 0.00 H new ATOM 377 N THR A 25 -10.801 1.149 0.617 1.00 0.00 N ATOM 378 CA THR A 25 -10.559 2.628 0.539 1.00 0.00 C ATOM 379 C THR A 25 -9.365 3.012 1.422 1.00 0.00 C ATOM 380 O THR A 25 -9.022 2.317 2.357 1.00 0.00 O ATOM 381 CB THR A 25 -11.802 3.361 1.053 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.214 2.785 2.284 1.00 0.00 O ATOM 383 CG2 THR A 25 -12.932 3.243 0.030 1.00 0.00 C ATOM 0 H THR A 25 -10.868 0.775 1.564 1.00 0.00 H new ATOM 0 HA THR A 25 -10.350 2.904 -0.495 1.00 0.00 H new ATOM 0 HB THR A 25 -11.563 4.414 1.204 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.008 3.254 2.615 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.814 3.766 0.400 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.616 3.687 -0.914 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.173 2.192 -0.127 1.00 0.00 H new ATOM 391 N VAL A 26 -8.744 4.134 1.142 1.00 0.00 N ATOM 392 CA VAL A 26 -7.585 4.594 1.974 1.00 0.00 C ATOM 393 C VAL A 26 -7.675 6.113 2.134 1.00 0.00 C ATOM 394 O VAL A 26 -7.936 6.832 1.190 1.00 0.00 O ATOM 395 CB VAL A 26 -6.257 4.222 1.292 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.119 4.269 2.318 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.359 2.813 0.708 1.00 0.00 C ATOM 0 H VAL A 26 -8.991 4.753 0.370 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.619 4.109 2.950 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.052 4.933 0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.180 4.005 1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.043 5.275 2.732 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.324 3.561 3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.418 2.550 0.225 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.567 2.102 1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.165 2.781 -0.026 1.00 0.00 H new ATOM 529 N GLU A 34 -10.347 4.351 -4.471 1.00 0.00 N ATOM 530 CA GLU A 34 -10.807 2.926 -4.475 1.00 0.00 C ATOM 531 C GLU A 34 -9.817 2.031 -5.237 1.00 0.00 C ATOM 532 O GLU A 34 -9.147 2.454 -6.159 1.00 0.00 O ATOM 533 CB GLU A 34 -12.185 2.848 -5.153 1.00 0.00 C ATOM 534 CG GLU A 34 -13.017 4.082 -4.783 1.00 0.00 C ATOM 535 CD GLU A 34 -12.569 5.280 -5.625 1.00 0.00 C ATOM 536 OE1 GLU A 34 -12.653 5.190 -6.839 1.00 0.00 O ATOM 537 OE2 GLU A 34 -12.151 6.266 -5.042 1.00 0.00 O ATOM 0 HA GLU A 34 -10.868 2.575 -3.445 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.065 2.790 -6.235 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.703 1.942 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.075 3.883 -4.952 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.900 4.307 -3.723 1.00 0.00 H new ATOM 544 N PHE A 35 -9.753 0.782 -4.856 1.00 0.00 N ATOM 545 CA PHE A 35 -8.851 -0.201 -5.529 1.00 0.00 C ATOM 546 C PHE A 35 -9.611 -1.525 -5.637 1.00 0.00 C ATOM 547 O PHE A 35 -10.242 -1.957 -4.692 1.00 0.00 O ATOM 548 CB PHE A 35 -7.596 -0.410 -4.674 1.00 0.00 C ATOM 549 CG PHE A 35 -6.586 0.693 -4.924 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.010 0.839 -6.192 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.208 1.552 -3.884 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.058 1.840 -6.420 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.257 2.555 -4.112 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.680 2.697 -5.380 1.00 0.00 C ATOM 0 H PHE A 35 -10.301 0.393 -4.089 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.555 0.160 -6.514 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.868 -0.428 -3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.150 -1.377 -4.905 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.301 0.178 -6.995 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.650 1.441 -2.905 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.615 1.951 -7.399 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.969 3.219 -3.310 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.944 3.467 -5.555 1.00 0.00 H new ATOM 564 N THR A 36 -9.559 -2.170 -6.775 1.00 0.00 N ATOM 565 CA THR A 36 -10.281 -3.472 -6.949 1.00 0.00 C ATOM 566 C THR A 36 -9.269 -4.573 -7.261 1.00 0.00 C ATOM 567 O THR A 36 -8.201 -4.321 -7.782 1.00 0.00 O ATOM 568 CB THR A 36 -11.278 -3.349 -8.108 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.667 -2.649 -9.182 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.518 -2.587 -7.637 1.00 0.00 C ATOM 0 H THR A 36 -9.045 -1.851 -7.596 1.00 0.00 H new ATOM 0 HA THR A 36 -10.817 -3.720 -6.033 1.00 0.00 H new ATOM 0 HB THR A 36 -11.572 -4.343 -8.443 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.302 -2.571 -9.925 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.226 -2.500 -8.461 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.985 -3.126 -6.813 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.228 -1.591 -7.301 1.00 0.00 H new ATOM 578 N ALA A 37 -9.595 -5.792 -6.936 1.00 0.00 N ATOM 579 CA ALA A 37 -8.653 -6.914 -7.202 1.00 0.00 C ATOM 580 C ALA A 37 -8.062 -6.802 -8.617 1.00 0.00 C ATOM 581 O ALA A 37 -7.055 -7.411 -8.919 1.00 0.00 O ATOM 582 CB ALA A 37 -9.399 -8.243 -7.071 1.00 0.00 C ATOM 0 H ALA A 37 -10.475 -6.061 -6.496 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.840 -6.867 -6.477 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.712 -9.067 -7.265 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.802 -8.336 -6.062 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.216 -8.274 -7.792 1.00 0.00 H new ATOM 588 N THR A 38 -8.678 -6.050 -9.492 1.00 0.00 N ATOM 589 CA THR A 38 -8.140 -5.935 -10.875 1.00 0.00 C ATOM 590 C THR A 38 -6.820 -5.158 -10.875 1.00 0.00 C ATOM 591 O THR A 38 -6.018 -5.305 -11.777 1.00 0.00 O ATOM 592 CB THR A 38 -9.159 -5.204 -11.754 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.458 -5.717 -11.493 1.00 0.00 O ATOM 594 CG2 THR A 38 -8.812 -5.416 -13.228 1.00 0.00 C ATOM 0 H THR A 38 -9.526 -5.514 -9.308 1.00 0.00 H new ATOM 0 HA THR A 38 -7.958 -6.936 -11.267 1.00 0.00 H new ATOM 0 HB THR A 38 -9.135 -4.138 -11.529 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.113 -5.250 -12.053 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.539 -4.895 -13.851 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.815 -5.023 -13.427 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.835 -6.481 -13.458 1.00 0.00 H new ATOM 602 N SER A 39 -6.582 -4.328 -9.882 1.00 0.00 N ATOM 603 CA SER A 39 -5.303 -3.539 -9.842 1.00 0.00 C ATOM 604 C SER A 39 -4.432 -4.008 -8.671 1.00 0.00 C ATOM 605 O SER A 39 -3.508 -3.334 -8.266 1.00 0.00 O ATOM 606 CB SER A 39 -5.633 -2.056 -9.673 1.00 0.00 C ATOM 607 OG SER A 39 -6.297 -1.858 -8.431 1.00 0.00 O ATOM 0 H SER A 39 -7.216 -4.163 -9.100 1.00 0.00 H new ATOM 0 HA SER A 39 -4.756 -3.692 -10.772 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.719 -1.463 -9.708 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.265 -1.717 -10.494 1.00 0.00 H new ATOM 0 HG SER A 39 -6.907 -1.095 -8.504 1.00 0.00 H new ATOM 613 N VAL A 40 -4.714 -5.158 -8.126 1.00 0.00 N ATOM 614 CA VAL A 40 -3.896 -5.668 -6.985 1.00 0.00 C ATOM 615 C VAL A 40 -2.403 -5.597 -7.346 1.00 0.00 C ATOM 616 O VAL A 40 -1.538 -5.734 -6.498 1.00 0.00 O ATOM 617 CB VAL A 40 -4.324 -7.120 -6.674 1.00 0.00 C ATOM 618 CG1 VAL A 40 -3.959 -8.052 -7.833 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.641 -7.623 -5.397 1.00 0.00 C ATOM 0 H VAL A 40 -5.476 -5.769 -8.420 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.059 -5.055 -6.099 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.405 -7.123 -6.533 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.269 -9.069 -7.593 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.467 -7.722 -8.739 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.881 -8.029 -7.992 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.955 -8.647 -5.195 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.559 -7.595 -5.528 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.922 -6.985 -4.559 1.00 0.00 H new ATOM 629 N SER A 41 -2.088 -5.370 -8.599 1.00 0.00 N ATOM 630 CA SER A 41 -0.654 -5.295 -9.008 1.00 0.00 C ATOM 631 C SER A 41 -0.106 -3.882 -8.789 1.00 0.00 C ATOM 632 O SER A 41 0.916 -3.698 -8.154 1.00 0.00 O ATOM 633 CB SER A 41 -0.533 -5.659 -10.487 1.00 0.00 C ATOM 634 OG SER A 41 0.825 -5.541 -10.891 1.00 0.00 O ATOM 0 H SER A 41 -2.762 -5.234 -9.353 1.00 0.00 H new ATOM 0 HA SER A 41 -0.078 -5.993 -8.401 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.886 -6.677 -10.653 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.161 -5.001 -11.088 1.00 0.00 H new ATOM 0 HG SER A 41 0.906 -5.775 -11.839 1.00 0.00 H new ATOM 640 N ASP A 42 -0.758 -2.878 -9.313 1.00 0.00 N ATOM 641 CA ASP A 42 -0.235 -1.496 -9.126 1.00 0.00 C ATOM 642 C ASP A 42 -0.170 -1.175 -7.632 1.00 0.00 C ATOM 643 O ASP A 42 0.610 -0.347 -7.206 1.00 0.00 O ATOM 644 CB ASP A 42 -1.126 -0.480 -9.855 1.00 0.00 C ATOM 645 CG ASP A 42 -2.463 -0.318 -9.126 1.00 0.00 C ATOM 646 OD1 ASP A 42 -2.743 -1.118 -8.253 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.183 0.610 -9.456 1.00 0.00 O ATOM 0 H ASP A 42 -1.619 -2.954 -9.855 1.00 0.00 H new ATOM 0 HA ASP A 42 0.767 -1.433 -9.550 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.618 0.483 -9.913 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.301 -0.810 -10.879 1.00 0.00 H new ATOM 652 N LEU A 43 -0.961 -1.833 -6.825 1.00 0.00 N ATOM 653 CA LEU A 43 -0.898 -1.557 -5.366 1.00 0.00 C ATOM 654 C LEU A 43 0.387 -2.186 -4.821 1.00 0.00 C ATOM 655 O LEU A 43 1.094 -1.587 -4.036 1.00 0.00 O ATOM 656 CB LEU A 43 -2.123 -2.160 -4.666 1.00 0.00 C ATOM 657 CG LEU A 43 -2.116 -1.812 -3.158 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.777 -0.447 -2.923 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.889 -2.886 -2.379 1.00 0.00 C ATOM 0 H LEU A 43 -1.638 -2.540 -7.111 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.896 -0.483 -5.182 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.035 -1.782 -5.128 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.126 -3.242 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.083 -1.774 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.765 -0.215 -1.858 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.228 0.321 -3.468 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.808 -0.476 -3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.883 -2.640 -1.317 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.918 -2.925 -2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.415 -3.856 -2.529 1.00 0.00 H new ATOM 671 N LYS A 44 0.707 -3.384 -5.242 1.00 0.00 N ATOM 672 CA LYS A 44 1.962 -4.023 -4.745 1.00 0.00 C ATOM 673 C LYS A 44 3.126 -3.045 -4.955 1.00 0.00 C ATOM 674 O LYS A 44 4.083 -3.031 -4.205 1.00 0.00 O ATOM 675 CB LYS A 44 2.227 -5.323 -5.531 1.00 0.00 C ATOM 676 CG LYS A 44 1.566 -6.513 -4.827 1.00 0.00 C ATOM 677 CD LYS A 44 1.857 -7.793 -5.613 1.00 0.00 C ATOM 678 CE LYS A 44 1.186 -8.985 -4.927 1.00 0.00 C ATOM 679 NZ LYS A 44 1.429 -8.918 -3.459 1.00 0.00 N ATOM 0 H LYS A 44 0.161 -3.941 -5.900 1.00 0.00 H new ATOM 0 HA LYS A 44 1.865 -4.263 -3.686 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.838 -5.229 -6.545 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.300 -5.492 -5.616 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.945 -6.604 -3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.490 -6.355 -4.754 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.489 -7.695 -6.634 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.933 -7.956 -5.676 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.115 -8.978 -5.129 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.580 -9.918 -5.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.350 -9.871 -3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.383 -8.543 -3.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.724 -8.293 -3.019 1.00 0.00 H new ATOM 693 N LYS A 45 3.048 -2.228 -5.970 1.00 0.00 N ATOM 694 CA LYS A 45 4.145 -1.252 -6.232 1.00 0.00 C ATOM 695 C LYS A 45 4.098 -0.134 -5.185 1.00 0.00 C ATOM 696 O LYS A 45 5.106 0.257 -4.633 1.00 0.00 O ATOM 697 CB LYS A 45 3.955 -0.649 -7.627 1.00 0.00 C ATOM 698 CG LYS A 45 4.015 -1.754 -8.699 1.00 0.00 C ATOM 699 CD LYS A 45 5.470 -2.024 -9.098 1.00 0.00 C ATOM 700 CE LYS A 45 5.512 -3.134 -10.150 1.00 0.00 C ATOM 701 NZ LYS A 45 5.230 -4.445 -9.500 1.00 0.00 N ATOM 0 H LYS A 45 2.271 -2.194 -6.630 1.00 0.00 H new ATOM 0 HA LYS A 45 5.108 -1.759 -6.176 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.996 -0.133 -7.680 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.729 0.095 -7.818 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.559 -2.667 -8.316 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.440 -1.453 -9.575 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.924 -1.116 -9.494 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.050 -2.316 -8.223 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.777 -2.938 -10.931 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.490 -3.157 -10.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.456 -5.216 -10.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.813 -4.541 -8.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.224 -4.495 -9.241 1.00 0.00 H new ATOM 715 N TYR A 46 2.932 0.380 -4.912 1.00 0.00 N ATOM 716 CA TYR A 46 2.801 1.474 -3.906 1.00 0.00 C ATOM 717 C TYR A 46 3.373 1.003 -2.563 1.00 0.00 C ATOM 718 O TYR A 46 3.882 1.786 -1.783 1.00 0.00 O ATOM 719 CB TYR A 46 1.313 1.819 -3.764 1.00 0.00 C ATOM 720 CG TYR A 46 1.069 2.752 -2.593 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.751 3.973 -2.506 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.142 2.401 -1.597 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.512 4.836 -1.431 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.098 3.267 -0.522 1.00 0.00 C ATOM 725 CZ TYR A 46 0.588 4.484 -0.440 1.00 0.00 C ATOM 726 OH TYR A 46 0.353 5.337 0.619 1.00 0.00 O ATOM 0 H TYR A 46 2.056 0.088 -5.345 1.00 0.00 H new ATOM 0 HA TYR A 46 3.353 2.358 -4.225 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.957 2.285 -4.683 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.737 0.904 -3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.463 4.248 -3.270 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.387 1.461 -1.660 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.041 5.775 -1.366 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.811 2.996 0.242 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.317 4.942 1.215 1.00 0.00 H new ATOM 736 N ILE A 47 3.309 -0.276 -2.296 1.00 0.00 N ATOM 737 CA ILE A 47 3.859 -0.797 -1.011 1.00 0.00 C ATOM 738 C ILE A 47 5.382 -0.912 -1.122 1.00 0.00 C ATOM 739 O ILE A 47 6.102 -0.722 -0.161 1.00 0.00 O ATOM 740 CB ILE A 47 3.255 -2.175 -0.709 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.768 -2.019 -0.375 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.976 -2.803 0.489 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.104 -3.397 -0.341 1.00 0.00 C ATOM 0 H ILE A 47 2.901 -0.980 -2.911 1.00 0.00 H new ATOM 0 HA ILE A 47 3.604 -0.112 -0.202 1.00 0.00 H new ATOM 0 HB ILE A 47 3.371 -2.817 -1.582 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.651 -1.524 0.589 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.282 -1.388 -1.119 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.545 -3.781 0.701 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.035 -2.916 0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.861 -2.159 1.361 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.046 -3.285 -0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.209 -3.875 -1.315 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.584 -4.013 0.419 1.00 0.00 H new ATOM 755 N ALA A 48 5.878 -1.222 -2.287 1.00 0.00 N ATOM 756 CA ALA A 48 7.352 -1.354 -2.460 1.00 0.00 C ATOM 757 C ALA A 48 8.007 0.032 -2.449 1.00 0.00 C ATOM 758 O ALA A 48 9.057 0.229 -1.868 1.00 0.00 O ATOM 759 CB ALA A 48 7.646 -2.042 -3.795 1.00 0.00 C ATOM 0 H ALA A 48 5.326 -1.390 -3.128 1.00 0.00 H new ATOM 0 HA ALA A 48 7.757 -1.948 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.724 -2.140 -3.924 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.188 -3.031 -3.803 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.236 -1.446 -4.610 1.00 0.00 H new ATOM 765 N GLU A 49 7.404 0.991 -3.098 1.00 0.00 N ATOM 766 CA GLU A 49 8.005 2.354 -3.137 1.00 0.00 C ATOM 767 C GLU A 49 8.052 2.958 -1.730 1.00 0.00 C ATOM 768 O GLU A 49 8.983 3.661 -1.386 1.00 0.00 O ATOM 769 CB GLU A 49 7.183 3.255 -4.063 1.00 0.00 C ATOM 770 CG GLU A 49 7.290 2.742 -5.500 1.00 0.00 C ATOM 771 CD GLU A 49 8.706 2.983 -6.025 1.00 0.00 C ATOM 772 OE1 GLU A 49 8.973 4.089 -6.467 1.00 0.00 O ATOM 773 OE2 GLU A 49 9.500 2.058 -5.978 1.00 0.00 O ATOM 0 H GLU A 49 6.523 0.890 -3.602 1.00 0.00 H new ATOM 0 HA GLU A 49 9.024 2.278 -3.518 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.140 3.266 -3.746 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.545 4.282 -4.004 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.054 1.679 -5.536 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.564 3.251 -6.134 1.00 0.00 H new ATOM 780 N LEU A 50 7.072 2.698 -0.901 1.00 0.00 N ATOM 781 CA LEU A 50 7.124 3.284 0.478 1.00 0.00 C ATOM 782 C LEU A 50 8.238 2.596 1.272 1.00 0.00 C ATOM 783 O LEU A 50 8.860 3.199 2.124 1.00 0.00 O ATOM 784 CB LEU A 50 5.782 3.125 1.230 1.00 0.00 C ATOM 785 CG LEU A 50 4.724 4.112 0.691 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.389 3.881 1.428 1.00 0.00 C ATOM 787 CD2 LEU A 50 5.187 5.574 0.908 1.00 0.00 C ATOM 0 H LEU A 50 6.257 2.121 -1.109 1.00 0.00 H new ATOM 0 HA LEU A 50 7.322 4.352 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.419 2.103 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.936 3.297 2.295 1.00 0.00 H new ATOM 0 HG LEU A 50 4.593 3.941 -0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.640 4.576 1.050 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.053 2.858 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.530 4.045 2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.430 6.257 0.522 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.331 5.756 1.973 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.127 5.740 0.381 1.00 0.00 H new ATOM 799 N GLU A 51 8.506 1.344 1.003 1.00 0.00 N ATOM 800 CA GLU A 51 9.590 0.649 1.755 1.00 0.00 C ATOM 801 C GLU A 51 10.938 1.304 1.429 1.00 0.00 C ATOM 802 O GLU A 51 11.844 1.306 2.239 1.00 0.00 O ATOM 803 CB GLU A 51 9.632 -0.840 1.378 1.00 0.00 C ATOM 804 CG GLU A 51 8.409 -1.551 1.955 1.00 0.00 C ATOM 805 CD GLU A 51 8.313 -2.959 1.365 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.349 -3.518 1.045 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.205 -3.455 1.245 1.00 0.00 O ATOM 0 H GLU A 51 8.026 0.779 0.302 1.00 0.00 H new ATOM 0 HA GLU A 51 9.391 0.733 2.823 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.651 -0.950 0.294 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.545 -1.297 1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.485 -1.605 3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.505 -0.987 1.726 1.00 0.00 H new ATOM 814 N VAL A 52 11.088 1.858 0.249 1.00 0.00 N ATOM 815 CA VAL A 52 12.386 2.503 -0.113 1.00 0.00 C ATOM 816 C VAL A 52 12.442 3.928 0.449 1.00 0.00 C ATOM 817 O VAL A 52 13.504 4.497 0.606 1.00 0.00 O ATOM 818 CB VAL A 52 12.530 2.554 -1.641 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.765 3.380 -2.017 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.689 1.133 -2.194 1.00 0.00 C ATOM 0 H VAL A 52 10.370 1.890 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 52 13.201 1.917 0.313 1.00 0.00 H new ATOM 0 HB VAL A 52 11.638 3.014 -2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.864 3.414 -3.102 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.656 4.393 -1.631 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.655 2.921 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.791 1.174 -3.278 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.578 0.672 -1.763 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.811 0.541 -1.934 1.00 0.00 H new ATOM 830 N GLN A 53 11.314 4.519 0.748 1.00 0.00 N ATOM 831 CA GLN A 53 11.322 5.911 1.291 1.00 0.00 C ATOM 832 C GLN A 53 11.370 5.855 2.815 1.00 0.00 C ATOM 833 O GLN A 53 11.531 6.862 3.478 1.00 0.00 O ATOM 834 CB GLN A 53 10.055 6.648 0.839 1.00 0.00 C ATOM 835 CG GLN A 53 10.165 6.982 -0.651 1.00 0.00 C ATOM 836 CD GLN A 53 11.212 8.079 -0.855 1.00 0.00 C ATOM 837 OE1 GLN A 53 11.719 8.636 0.099 1.00 0.00 O ATOM 838 NE2 GLN A 53 11.559 8.415 -2.067 1.00 0.00 N ATOM 0 H GLN A 53 10.390 4.100 0.640 1.00 0.00 H new ATOM 0 HA GLN A 53 12.197 6.444 0.918 1.00 0.00 H new ATOM 0 HB2 GLN A 53 9.177 6.029 1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.926 7.562 1.419 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.443 6.091 -1.214 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.199 7.312 -1.032 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.133 7.947 -2.867 1.00 0.00 H new ATOM 0 HE22 GLN A 53 12.256 9.145 -2.214 1.00 0.00 H new ATOM 847 N THR A 54 11.223 4.679 3.374 1.00 0.00 N ATOM 848 CA THR A 54 11.248 4.521 4.861 1.00 0.00 C ATOM 849 C THR A 54 12.333 3.499 5.233 1.00 0.00 C ATOM 850 O THR A 54 13.011 3.635 6.233 1.00 0.00 O ATOM 851 CB THR A 54 9.836 4.068 5.315 1.00 0.00 C ATOM 852 OG1 THR A 54 9.224 5.128 6.035 1.00 0.00 O ATOM 853 CG2 THR A 54 9.885 2.820 6.211 1.00 0.00 C ATOM 0 H THR A 54 11.085 3.811 2.856 1.00 0.00 H new ATOM 0 HA THR A 54 11.491 5.456 5.365 1.00 0.00 H new ATOM 0 HB THR A 54 9.264 3.814 4.423 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.329 4.853 6.325 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.872 2.542 6.503 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.344 1.997 5.663 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.474 3.035 7.103 1.00 0.00 H new