USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 358 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 LYS NZ :NH3+ -160:sc= -0.0468 (180deg=-0.532) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0431 K(o=-0.043,f=-1.4!) USER MOD Single : A 16 LYS NZ :NH3+ 162:sc= -0.0483 (180deg=-0.444) USER MOD Single : A 17 ASN : amide:sc= -0.0262 X(o=-0.026,f=-0.47) USER MOD Single : A 20 HIS : no HD1:sc= -0.574 K(o=-0.57,f=-1.9) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -70:sc= 0.837 USER MOD Single : A 35 HIS : no HE2:sc= -1! C(o=-1!,f=-5.2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -149:sc= -0.284 (180deg=-1.31!) USER MOD Single : A 43 LYS NZ :NH3+ -160:sc= -0.0553 (180deg=-0.533) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 22.521 -31.425 41.767 1.00 0.00 N ATOM 22 CA VAL A 3 23.216 -31.027 40.532 1.00 0.00 C ATOM 23 C VAL A 3 22.354 -30.092 39.679 1.00 0.00 C ATOM 24 O VAL A 3 22.519 -30.031 38.461 1.00 0.00 O ATOM 25 CB VAL A 3 23.604 -32.263 39.705 1.00 0.00 C ATOM 26 CG1 VAL A 3 24.594 -33.125 40.493 1.00 0.00 C ATOM 27 CG2 VAL A 3 22.360 -33.099 39.375 1.00 0.00 C ATOM 0 HA VAL A 3 24.119 -30.492 40.827 1.00 0.00 H new ATOM 0 HB VAL A 3 24.065 -31.927 38.777 1.00 0.00 H new ATOM 0 HG11 VAL A 3 24.866 -34.000 39.902 1.00 0.00 H new ATOM 0 HG12 VAL A 3 25.489 -32.543 40.712 1.00 0.00 H new ATOM 0 HG13 VAL A 3 24.133 -33.447 41.427 1.00 0.00 H new ATOM 0 HG21 VAL A 3 22.652 -33.970 38.789 1.00 0.00 H new ATOM 0 HG22 VAL A 3 21.886 -33.426 40.300 1.00 0.00 H new ATOM 0 HG23 VAL A 3 21.657 -32.495 38.801 1.00 0.00 H new ATOM 37 N GLU A 4 21.444 -29.366 40.321 1.00 0.00 N ATOM 38 CA GLU A 4 20.574 -28.439 39.596 1.00 0.00 C ATOM 39 C GLU A 4 21.393 -27.336 38.925 1.00 0.00 C ATOM 40 O GLU A 4 21.063 -26.896 37.826 1.00 0.00 O ATOM 41 CB GLU A 4 19.520 -27.820 40.529 1.00 0.00 C ATOM 42 CG GLU A 4 18.493 -28.884 40.918 1.00 0.00 C ATOM 43 CD GLU A 4 17.571 -28.345 42.006 1.00 0.00 C ATOM 44 OE1 GLU A 4 17.910 -27.330 42.593 1.00 0.00 O ATOM 45 OE2 GLU A 4 16.541 -28.955 42.237 1.00 0.00 O1- ATOM 0 H GLU A 4 21.289 -29.398 41.329 1.00 0.00 H new ATOM 0 HA GLU A 4 20.057 -29.010 38.825 1.00 0.00 H new ATOM 0 HB2 GLU A 4 20.000 -27.420 41.422 1.00 0.00 H new ATOM 0 HB3 GLU A 4 19.024 -26.986 40.032 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.908 -29.173 40.045 1.00 0.00 H new ATOM 0 HG3 GLU A 4 19.002 -29.780 41.272 1.00 0.00 H new ATOM 52 N LYS A 5 22.455 -26.887 39.588 1.00 0.00 N ATOM 53 CA LYS A 5 23.299 -25.829 39.035 1.00 0.00 C ATOM 54 C LYS A 5 24.102 -26.338 37.840 1.00 0.00 C ATOM 55 O LYS A 5 24.580 -25.549 37.025 1.00 0.00 O ATOM 56 CB LYS A 5 24.259 -25.300 40.104 1.00 0.00 C ATOM 57 CG LYS A 5 23.462 -24.581 41.194 1.00 0.00 C ATOM 58 CD LYS A 5 24.421 -24.052 42.263 1.00 0.00 C ATOM 59 CE LYS A 5 23.622 -23.353 43.364 1.00 0.00 C ATOM 60 NZ LYS A 5 22.914 -22.173 42.791 1.00 0.00 N1+ ATOM 0 H LYS A 5 22.751 -27.234 40.500 1.00 0.00 H new ATOM 0 HA LYS A 5 22.646 -25.022 38.702 1.00 0.00 H new ATOM 0 HB2 LYS A 5 24.827 -26.123 40.537 1.00 0.00 H new ATOM 0 HB3 LYS A 5 24.980 -24.617 39.655 1.00 0.00 H new ATOM 0 HG2 LYS A 5 22.894 -23.758 40.761 1.00 0.00 H new ATOM 0 HG3 LYS A 5 22.741 -25.264 41.643 1.00 0.00 H new ATOM 0 HD2 LYS A 5 25.001 -24.873 42.685 1.00 0.00 H new ATOM 0 HD3 LYS A 5 25.132 -23.356 41.817 1.00 0.00 H new ATOM 0 HE2 LYS A 5 22.902 -24.045 43.801 1.00 0.00 H new ATOM 0 HE3 LYS A 5 24.288 -23.036 44.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 22.659 -21.516 43.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 23.537 -21.689 42.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 22.051 -22.489 42.303 1.00 0.00 H new ATOM 74 N LEU A 6 24.254 -27.657 37.745 1.00 0.00 N ATOM 75 CA LEU A 6 25.017 -28.262 36.642 1.00 0.00 C ATOM 76 C LEU A 6 24.101 -28.649 35.480 1.00 0.00 C ATOM 77 O LEU A 6 24.562 -29.190 34.476 1.00 0.00 O ATOM 78 CB LEU A 6 25.783 -29.508 37.123 1.00 0.00 C ATOM 79 CG LEU A 6 26.944 -29.112 38.058 1.00 0.00 C ATOM 80 CD1 LEU A 6 27.512 -30.380 38.705 1.00 0.00 C ATOM 81 CD2 LEU A 6 28.059 -28.398 37.265 1.00 0.00 C ATOM 0 H LEU A 6 23.865 -28.327 38.409 1.00 0.00 H new ATOM 0 HA LEU A 6 25.729 -27.514 36.295 1.00 0.00 H new ATOM 0 HB2 LEU A 6 25.102 -30.179 37.646 1.00 0.00 H new ATOM 0 HB3 LEU A 6 26.172 -30.055 36.264 1.00 0.00 H new ATOM 0 HG LEU A 6 26.571 -28.431 38.823 1.00 0.00 H new ATOM 0 HD11 LEU A 6 28.334 -30.113 39.369 1.00 0.00 H new ATOM 0 HD12 LEU A 6 26.730 -30.878 39.278 1.00 0.00 H new ATOM 0 HD13 LEU A 6 27.877 -31.053 37.929 1.00 0.00 H new ATOM 0 HD21 LEU A 6 28.869 -28.126 37.941 1.00 0.00 H new ATOM 0 HD22 LEU A 6 28.440 -29.065 36.492 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.656 -27.498 36.801 1.00 0.00 H new ATOM 93 N THR A 7 22.805 -28.366 35.614 1.00 0.00 N ATOM 94 CA THR A 7 21.849 -28.694 34.553 1.00 0.00 C ATOM 95 C THR A 7 20.663 -27.732 34.575 1.00 0.00 C ATOM 96 O THR A 7 20.383 -27.099 35.590 1.00 0.00 O ATOM 97 CB THR A 7 21.349 -30.138 34.710 1.00 0.00 C ATOM 98 OG1 THR A 7 20.625 -30.511 33.545 1.00 0.00 O ATOM 99 CG2 THR A 7 20.431 -30.251 35.931 1.00 0.00 C ATOM 0 H THR A 7 22.396 -27.917 36.434 1.00 0.00 H new ATOM 0 HA THR A 7 22.361 -28.596 33.596 1.00 0.00 H new ATOM 0 HB THR A 7 22.205 -30.798 34.846 1.00 0.00 H new ATOM 0 HG1 THR A 7 20.305 -31.433 33.640 1.00 0.00 H new ATOM 0 HG21 THR A 7 20.083 -31.279 36.031 1.00 0.00 H new ATOM 0 HG22 THR A 7 20.981 -29.965 36.828 1.00 0.00 H new ATOM 0 HG23 THR A 7 19.574 -29.589 35.805 1.00 0.00 H new ATOM 107 N ALA A 8 19.968 -27.631 33.445 1.00 0.00 N ATOM 108 CA ALA A 8 18.813 -26.739 33.351 1.00 0.00 C ATOM 109 C ALA A 8 19.208 -25.312 33.725 1.00 0.00 C ATOM 110 O ALA A 8 18.399 -24.556 34.260 1.00 0.00 O ATOM 111 CB ALA A 8 17.707 -27.224 34.293 1.00 0.00 C ATOM 0 H ALA A 8 20.179 -28.148 32.591 1.00 0.00 H new ATOM 0 HA ALA A 8 18.450 -26.748 32.323 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.848 -26.557 34.220 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.407 -28.234 34.012 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.078 -27.227 35.318 1.00 0.00 H new ATOM 117 N ASP A 9 20.456 -24.955 33.439 1.00 0.00 N ATOM 118 CA ASP A 9 20.949 -23.612 33.751 1.00 0.00 C ATOM 119 C ASP A 9 20.392 -22.594 32.762 1.00 0.00 C ATOM 120 O ASP A 9 20.540 -21.387 32.948 1.00 0.00 O ATOM 121 CB ASP A 9 22.481 -23.581 33.707 1.00 0.00 C ATOM 122 CG ASP A 9 23.053 -24.373 34.878 1.00 0.00 C ATOM 123 OD1 ASP A 9 22.299 -24.669 35.791 1.00 0.00 O ATOM 124 OD2 ASP A 9 24.235 -24.670 34.845 1.00 0.00 O1- ATOM 0 H ASP A 9 21.141 -25.568 32.996 1.00 0.00 H new ATOM 0 HA ASP A 9 20.614 -23.353 34.755 1.00 0.00 H new ATOM 0 HB2 ASP A 9 22.834 -24.002 32.766 1.00 0.00 H new ATOM 0 HB3 ASP A 9 22.833 -22.550 33.748 1.00 0.00 H new ATOM 129 N ALA A 10 19.759 -23.091 31.705 1.00 0.00 N ATOM 130 CA ALA A 10 19.192 -22.212 30.679 1.00 0.00 C ATOM 131 C ALA A 10 18.121 -21.292 31.271 1.00 0.00 C ATOM 132 O ALA A 10 17.876 -20.206 30.748 1.00 0.00 O ATOM 133 CB ALA A 10 18.586 -23.034 29.530 1.00 0.00 C ATOM 0 H ALA A 10 19.624 -24.087 31.533 1.00 0.00 H new ATOM 0 HA ALA A 10 20.004 -21.599 30.289 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.171 -22.360 28.780 1.00 0.00 H new ATOM 0 HB2 ALA A 10 19.362 -23.650 29.075 1.00 0.00 H new ATOM 0 HB3 ALA A 10 17.795 -23.675 29.919 1.00 0.00 H new ATOM 139 N GLU A 11 17.478 -21.732 32.353 1.00 0.00 N ATOM 140 CA GLU A 11 16.432 -20.925 32.982 1.00 0.00 C ATOM 141 C GLU A 11 17.000 -19.611 33.512 1.00 0.00 C ATOM 142 O GLU A 11 16.285 -18.613 33.615 1.00 0.00 O ATOM 143 CB GLU A 11 15.778 -21.707 34.127 1.00 0.00 C ATOM 144 CG GLU A 11 16.793 -21.937 35.250 1.00 0.00 C ATOM 145 CD GLU A 11 16.190 -22.847 36.316 1.00 0.00 C ATOM 146 OE1 GLU A 11 15.053 -23.253 36.145 1.00 0.00 O ATOM 147 OE2 GLU A 11 16.876 -23.122 37.287 1.00 0.00 O1- ATOM 0 H GLU A 11 17.659 -22.628 32.806 1.00 0.00 H new ATOM 0 HA GLU A 11 15.681 -20.696 32.226 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.918 -21.157 34.510 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.407 -22.664 33.760 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.700 -22.387 34.846 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.080 -20.984 35.693 1.00 0.00 H new ATOM 154 N LEU A 12 18.287 -19.615 33.841 1.00 0.00 N ATOM 155 CA LEU A 12 18.934 -18.409 34.354 1.00 0.00 C ATOM 156 C LEU A 12 18.944 -17.315 33.286 1.00 0.00 C ATOM 157 O LEU A 12 18.804 -16.133 33.600 1.00 0.00 O ATOM 158 CB LEU A 12 20.371 -18.702 34.827 1.00 0.00 C ATOM 159 CG LEU A 12 20.353 -19.557 36.107 1.00 0.00 C ATOM 160 CD1 LEU A 12 21.780 -20.028 36.410 1.00 0.00 C ATOM 161 CD2 LEU A 12 19.814 -18.741 37.301 1.00 0.00 C ATOM 0 H LEU A 12 18.898 -20.428 33.764 1.00 0.00 H new ATOM 0 HA LEU A 12 18.360 -18.062 35.213 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.919 -19.223 34.042 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.896 -17.766 35.015 1.00 0.00 H new ATOM 0 HG LEU A 12 19.698 -20.415 35.953 1.00 0.00 H new ATOM 0 HD11 LEU A 12 21.778 -20.635 37.315 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.152 -20.622 35.575 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.426 -19.162 36.555 1.00 0.00 H new ATOM 0 HD21 LEU A 12 19.810 -19.364 38.195 1.00 0.00 H new ATOM 0 HD22 LEU A 12 20.452 -17.873 37.466 1.00 0.00 H new ATOM 0 HD23 LEU A 12 18.799 -18.409 37.086 1.00 0.00 H new ATOM 173 N GLN A 13 19.107 -17.712 32.024 1.00 0.00 N ATOM 174 CA GLN A 13 19.131 -16.745 30.927 1.00 0.00 C ATOM 175 C GLN A 13 17.766 -16.078 30.764 1.00 0.00 C ATOM 176 O GLN A 13 17.677 -14.931 30.327 1.00 0.00 O ATOM 177 CB GLN A 13 19.544 -17.415 29.607 1.00 0.00 C ATOM 178 CG GLN A 13 21.029 -17.791 29.658 1.00 0.00 C ATOM 179 CD GLN A 13 21.392 -18.636 28.443 1.00 0.00 C ATOM 180 OE1 GLN A 13 20.545 -19.349 27.906 1.00 0.00 O ATOM 181 NE2 GLN A 13 22.610 -18.600 27.976 1.00 0.00 N ATOM 0 H GLN A 13 19.223 -18.684 31.738 1.00 0.00 H new ATOM 0 HA GLN A 13 19.870 -15.983 31.175 1.00 0.00 H new ATOM 0 HB2 GLN A 13 18.940 -18.306 29.436 1.00 0.00 H new ATOM 0 HB3 GLN A 13 19.359 -16.739 28.772 1.00 0.00 H new ATOM 0 HG2 GLN A 13 21.641 -16.889 29.681 1.00 0.00 H new ATOM 0 HG3 GLN A 13 21.242 -18.344 30.573 1.00 0.00 H new ATOM 0 HE21 GLN A 13 23.310 -18.008 28.423 1.00 0.00 H new ATOM 0 HE22 GLN A 13 22.862 -19.164 27.164 1.00 0.00 H new ATOM 190 N ARG A 14 16.702 -16.801 31.108 1.00 0.00 N ATOM 191 CA ARG A 14 15.352 -16.253 30.983 1.00 0.00 C ATOM 192 C ARG A 14 15.192 -15.001 31.848 1.00 0.00 C ATOM 193 O ARG A 14 14.543 -14.040 31.438 1.00 0.00 O ATOM 194 CB ARG A 14 14.285 -17.303 31.351 1.00 0.00 C ATOM 195 CG ARG A 14 12.892 -16.692 31.180 1.00 0.00 C ATOM 196 CD ARG A 14 11.831 -17.774 31.385 1.00 0.00 C ATOM 197 NE ARG A 14 11.889 -18.288 32.749 1.00 0.00 N ATOM 198 CZ ARG A 14 11.172 -19.344 33.116 1.00 0.00 C ATOM 199 NH1 ARG A 14 11.241 -19.787 34.342 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 10.399 -19.941 32.250 1.00 0.00 N ATOM 0 H ARG A 14 16.745 -17.754 31.470 1.00 0.00 H new ATOM 0 HA ARG A 14 15.204 -15.974 29.940 1.00 0.00 H new ATOM 0 HB2 ARG A 14 14.389 -18.182 30.715 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.425 -17.635 32.380 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.747 -15.885 31.898 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.794 -16.256 30.186 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.841 -17.364 31.185 1.00 0.00 H new ATOM 0 HD3 ARG A 14 11.989 -18.587 30.676 1.00 0.00 H new ATOM 0 HE ARG A 14 12.491 -17.828 33.433 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.846 -19.322 35.019 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.690 -20.598 34.623 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.346 -19.597 31.291 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.848 -20.752 32.532 1.00 0.00 H new ATOM 214 N LEU A 15 15.784 -15.011 33.043 1.00 0.00 N ATOM 215 CA LEU A 15 15.684 -13.858 33.933 1.00 0.00 C ATOM 216 C LEU A 15 16.355 -12.635 33.304 1.00 0.00 C ATOM 217 O LEU A 15 15.877 -11.511 33.461 1.00 0.00 O ATOM 218 CB LEU A 15 16.314 -14.164 35.304 1.00 0.00 C ATOM 219 CG LEU A 15 15.467 -15.207 36.051 1.00 0.00 C ATOM 220 CD1 LEU A 15 16.224 -15.656 37.305 1.00 0.00 C ATOM 221 CD2 LEU A 15 14.099 -14.612 36.452 1.00 0.00 C ATOM 0 H LEU A 15 16.328 -15.791 33.411 1.00 0.00 H new ATOM 0 HA LEU A 15 14.627 -13.640 34.083 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.330 -14.536 35.172 1.00 0.00 H new ATOM 0 HB3 LEU A 15 16.383 -13.250 35.894 1.00 0.00 H new ATOM 0 HG LEU A 15 15.290 -16.060 35.396 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.631 -16.396 37.842 1.00 0.00 H new ATOM 0 HD12 LEU A 15 17.178 -16.096 37.016 1.00 0.00 H new ATOM 0 HD13 LEU A 15 16.402 -14.796 37.950 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.515 -15.366 36.979 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.253 -13.752 37.103 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.562 -14.298 35.557 1.00 0.00 H new ATOM 233 N LYS A 16 17.460 -12.855 32.593 1.00 0.00 N ATOM 234 CA LYS A 16 18.172 -11.751 31.953 1.00 0.00 C ATOM 235 C LYS A 16 17.289 -11.073 30.904 1.00 0.00 C ATOM 236 O LYS A 16 17.342 -9.855 30.736 1.00 0.00 O ATOM 237 CB LYS A 16 19.482 -12.242 31.313 1.00 0.00 C ATOM 238 CG LYS A 16 20.470 -12.630 32.414 1.00 0.00 C ATOM 239 CD LYS A 16 21.777 -13.115 31.780 1.00 0.00 C ATOM 240 CE LYS A 16 22.787 -13.448 32.880 1.00 0.00 C ATOM 241 NZ LYS A 16 22.264 -14.564 33.715 1.00 0.00 N1+ ATOM 0 H LYS A 16 17.877 -13.774 32.447 1.00 0.00 H new ATOM 0 HA LYS A 16 18.419 -11.019 32.722 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.286 -13.098 30.667 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.909 -11.460 30.685 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.663 -11.775 33.062 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.044 -13.414 33.040 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.590 -13.995 31.165 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.181 -12.346 31.122 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.743 -13.728 32.438 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.968 -12.570 33.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 23.045 -14.992 34.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.550 -14.198 34.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.831 -15.283 33.101 1.00 0.00 H new ATOM 255 N ASN A 17 16.481 -11.864 30.198 1.00 0.00 N ATOM 256 CA ASN A 17 15.602 -11.312 29.169 1.00 0.00 C ATOM 257 C ASN A 17 14.523 -10.431 29.796 1.00 0.00 C ATOM 258 O ASN A 17 13.999 -9.524 29.150 1.00 0.00 O ATOM 259 CB ASN A 17 14.943 -12.438 28.363 1.00 0.00 C ATOM 260 CG ASN A 17 15.997 -13.178 27.547 1.00 0.00 C ATOM 261 OD1 ASN A 17 16.191 -14.381 27.725 1.00 0.00 O ATOM 262 ND2 ASN A 17 16.695 -12.527 26.656 1.00 0.00 N ATOM 0 H ASN A 17 16.417 -12.875 30.317 1.00 0.00 H new ATOM 0 HA ASN A 17 16.210 -10.704 28.499 1.00 0.00 H new ATOM 0 HB2 ASN A 17 14.439 -13.131 29.036 1.00 0.00 H new ATOM 0 HB3 ASN A 17 14.182 -12.026 27.701 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.402 -13.015 26.106 1.00 0.00 H new ATOM 0 HD22 ASN A 17 16.533 -11.531 26.510 1.00 0.00 H new ATOM 269 N GLU A 18 14.196 -10.704 31.058 1.00 0.00 N ATOM 270 CA GLU A 18 13.174 -9.923 31.757 1.00 0.00 C ATOM 271 C GLU A 18 11.862 -9.917 30.970 1.00 0.00 C ATOM 272 O GLU A 18 11.169 -8.903 30.916 1.00 0.00 O ATOM 273 CB GLU A 18 13.658 -8.482 31.945 1.00 0.00 C ATOM 274 CG GLU A 18 14.869 -8.469 32.881 1.00 0.00 C ATOM 275 CD GLU A 18 15.382 -7.044 33.051 1.00 0.00 C ATOM 276 OE1 GLU A 18 14.877 -6.168 32.369 1.00 0.00 O ATOM 277 OE2 GLU A 18 16.272 -6.849 33.863 1.00 0.00 O1- ATOM 0 H GLU A 18 14.617 -11.450 31.612 1.00 0.00 H new ATOM 0 HA GLU A 18 12.999 -10.383 32.729 1.00 0.00 H new ATOM 0 HB2 GLU A 18 13.925 -8.048 30.981 1.00 0.00 H new ATOM 0 HB3 GLU A 18 12.858 -7.869 32.360 1.00 0.00 H new ATOM 0 HG2 GLU A 18 14.594 -8.883 33.851 1.00 0.00 H new ATOM 0 HG3 GLU A 18 15.658 -9.102 32.476 1.00 0.00 H new ATOM 284 N ARG A 19 11.527 -11.056 30.364 1.00 0.00 N ATOM 285 CA ARG A 19 10.287 -11.161 29.588 1.00 0.00 C ATOM 286 C ARG A 19 10.237 -10.094 28.500 1.00 0.00 C ATOM 287 O ARG A 19 9.213 -9.447 28.305 1.00 0.00 O ATOM 288 CB ARG A 19 9.078 -11.004 30.515 1.00 0.00 C ATOM 289 CG ARG A 19 9.103 -12.105 31.576 1.00 0.00 C ATOM 290 CD ARG A 19 7.871 -11.976 32.475 1.00 0.00 C ATOM 291 NE ARG A 19 6.660 -12.273 31.718 1.00 0.00 N ATOM 292 CZ ARG A 19 6.275 -13.527 31.497 1.00 0.00 C ATOM 293 NH1 ARG A 19 5.184 -13.765 30.823 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 6.991 -14.519 31.953 1.00 0.00 N ATOM 0 H ARG A 19 12.086 -11.909 30.393 1.00 0.00 H new ATOM 0 HA ARG A 19 10.261 -12.143 29.115 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.097 -10.024 30.992 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.155 -11.060 29.939 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.117 -13.085 31.098 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.012 -12.029 32.173 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.956 -12.658 33.321 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.814 -10.967 32.884 1.00 0.00 H new ATOM 0 HE ARG A 19 6.098 -11.505 31.351 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.626 -12.990 30.465 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.889 -14.727 30.653 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.845 -14.332 32.478 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.696 -15.481 31.784 1.00 0.00 H new ATOM 308 N HIS A 20 11.348 -9.921 27.795 1.00 0.00 N ATOM 309 CA HIS A 20 11.425 -8.929 26.718 1.00 0.00 C ATOM 310 C HIS A 20 10.460 -9.276 25.584 1.00 0.00 C ATOM 311 O HIS A 20 10.026 -8.401 24.834 1.00 0.00 O ATOM 312 CB HIS A 20 12.853 -8.829 26.166 1.00 0.00 C ATOM 313 CG HIS A 20 12.944 -7.648 25.238 1.00 0.00 C ATOM 314 ND1 HIS A 20 12.533 -7.714 23.916 1.00 0.00 N ATOM 315 CD2 HIS A 20 13.395 -6.365 25.426 1.00 0.00 C ATOM 316 CE1 HIS A 20 12.742 -6.504 23.365 1.00 0.00 C ATOM 317 NE2 HIS A 20 13.267 -5.646 24.243 1.00 0.00 N ATOM 0 H HIS A 20 12.207 -10.450 27.945 1.00 0.00 H new ATOM 0 HA HIS A 20 11.141 -7.965 27.140 1.00 0.00 H new ATOM 0 HB2 HIS A 20 13.565 -8.719 26.984 1.00 0.00 H new ATOM 0 HB3 HIS A 20 13.115 -9.744 25.636 1.00 0.00 H new ATOM 0 HD2 HIS A 20 13.789 -5.974 26.352 1.00 0.00 H new ATOM 0 HE1 HIS A 20 12.513 -6.257 22.339 1.00 0.00 H new ATOM 0 HE2 HIS A 20 13.520 -4.671 24.081 1.00 0.00 H new ATOM 325 N GLU A 21 10.149 -10.561 25.451 1.00 0.00 N ATOM 326 CA GLU A 21 9.255 -11.025 24.386 1.00 0.00 C ATOM 327 C GLU A 21 7.885 -10.345 24.458 1.00 0.00 C ATOM 328 O GLU A 21 7.239 -10.146 23.429 1.00 0.00 O ATOM 329 CB GLU A 21 9.083 -12.554 24.447 1.00 0.00 C ATOM 330 CG GLU A 21 8.234 -13.023 23.260 1.00 0.00 C ATOM 331 CD GLU A 21 8.121 -14.544 23.269 1.00 0.00 C ATOM 332 OE1 GLU A 21 8.681 -15.154 24.165 1.00 0.00 O ATOM 333 OE2 GLU A 21 7.476 -15.075 22.380 1.00 0.00 O1- ATOM 0 H GLU A 21 10.498 -11.299 26.062 1.00 0.00 H new ATOM 0 HA GLU A 21 9.718 -10.754 23.437 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.058 -13.041 24.425 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.605 -12.839 25.384 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.241 -12.576 23.313 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.685 -12.689 22.325 1.00 0.00 H new ATOM 340 N GLU A 22 7.429 -10.007 25.662 1.00 0.00 N ATOM 341 CA GLU A 22 6.113 -9.375 25.806 1.00 0.00 C ATOM 342 C GLU A 22 6.016 -8.128 24.928 1.00 0.00 C ATOM 343 O GLU A 22 4.920 -7.666 24.613 1.00 0.00 O ATOM 344 CB GLU A 22 5.844 -8.990 27.272 1.00 0.00 C ATOM 345 CG GLU A 22 6.700 -7.781 27.677 1.00 0.00 C ATOM 346 CD GLU A 22 6.636 -7.582 29.187 1.00 0.00 C ATOM 347 OE1 GLU A 22 5.976 -8.373 29.842 1.00 0.00 O ATOM 348 OE2 GLU A 22 7.246 -6.642 29.667 1.00 0.00 O1- ATOM 0 H GLU A 22 7.935 -10.154 26.535 1.00 0.00 H new ATOM 0 HA GLU A 22 5.363 -10.099 25.488 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.788 -8.756 27.405 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.067 -9.835 27.923 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.733 -7.935 27.365 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.344 -6.885 27.168 1.00 0.00 H new ATOM 355 N ALA A 23 7.167 -7.593 24.533 1.00 0.00 N ATOM 356 CA ALA A 23 7.186 -6.397 23.687 1.00 0.00 C ATOM 357 C ALA A 23 6.524 -6.686 22.342 1.00 0.00 C ATOM 358 O ALA A 23 6.021 -5.778 21.681 1.00 0.00 O ATOM 359 CB ALA A 23 8.624 -5.905 23.462 1.00 0.00 C ATOM 0 H ALA A 23 8.087 -7.959 24.778 1.00 0.00 H new ATOM 0 HA ALA A 23 6.627 -5.615 24.201 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.610 -5.016 22.831 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.080 -5.661 24.422 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.204 -6.688 22.973 1.00 0.00 H new ATOM 365 N GLU A 24 6.523 -7.957 21.945 1.00 0.00 N ATOM 366 CA GLU A 24 5.913 -8.350 20.675 1.00 0.00 C ATOM 367 C GLU A 24 4.409 -8.074 20.688 1.00 0.00 C ATOM 368 O GLU A 24 3.833 -7.701 19.666 1.00 0.00 O ATOM 369 CB GLU A 24 6.178 -9.832 20.361 1.00 0.00 C ATOM 370 CG GLU A 24 7.654 -10.029 19.997 1.00 0.00 C ATOM 371 CD GLU A 24 7.966 -11.517 19.877 1.00 0.00 C ATOM 372 OE1 GLU A 24 7.148 -12.310 20.312 1.00 0.00 O ATOM 373 OE2 GLU A 24 9.019 -11.841 19.353 1.00 0.00 O1- ATOM 0 H GLU A 24 6.933 -8.725 22.477 1.00 0.00 H new ATOM 0 HA GLU A 24 6.373 -7.750 19.890 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.921 -10.448 21.223 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.544 -10.158 19.536 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.876 -9.525 19.056 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.289 -9.576 20.758 1.00 0.00 H new ATOM 380 N LEU A 25 3.774 -8.260 21.845 1.00 0.00 N ATOM 381 CA LEU A 25 2.335 -8.026 21.956 1.00 0.00 C ATOM 382 C LEU A 25 2.002 -6.565 21.645 1.00 0.00 C ATOM 383 O LEU A 25 0.989 -6.278 21.008 1.00 0.00 O ATOM 384 CB LEU A 25 1.814 -8.425 23.354 1.00 0.00 C ATOM 385 CG LEU A 25 0.299 -8.173 23.455 1.00 0.00 C ATOM 386 CD1 LEU A 25 -0.452 -9.011 22.406 1.00 0.00 C ATOM 387 CD2 LEU A 25 -0.173 -8.564 24.859 1.00 0.00 C ATOM 0 H LEU A 25 4.225 -8.567 22.707 1.00 0.00 H new ATOM 0 HA LEU A 25 1.832 -8.655 21.222 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.027 -9.477 23.542 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.336 -7.852 24.121 1.00 0.00 H new ATOM 0 HG LEU A 25 0.093 -7.119 23.270 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.522 -8.823 22.489 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.111 -8.735 21.408 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.255 -10.069 22.577 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.246 -8.390 24.944 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.038 -9.619 25.033 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.352 -7.961 25.600 1.00 0.00 H new ATOM 399 N GLU A 26 2.853 -5.643 22.096 1.00 0.00 N ATOM 400 CA GLU A 26 2.616 -4.221 21.846 1.00 0.00 C ATOM 401 C GLU A 26 2.621 -3.930 20.345 1.00 0.00 C ATOM 402 O GLU A 26 1.834 -3.115 19.864 1.00 0.00 O ATOM 403 CB GLU A 26 3.660 -3.346 22.570 1.00 0.00 C ATOM 404 CG GLU A 26 3.337 -1.868 22.339 1.00 0.00 C ATOM 405 CD GLU A 26 4.323 -0.993 23.105 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.195 -1.549 23.755 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.194 0.217 23.032 1.00 0.00 O1- ATOM 0 H GLU A 26 3.699 -5.850 22.627 1.00 0.00 H new ATOM 0 HA GLU A 26 1.633 -3.971 22.245 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.658 -3.567 23.637 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.660 -3.573 22.200 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.385 -1.639 21.274 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.319 -1.654 22.665 1.00 0.00 H new ATOM 414 N ARG A 27 3.507 -4.597 19.605 1.00 0.00 N ATOM 415 CA ARG A 27 3.585 -4.387 18.159 1.00 0.00 C ATOM 416 C ARG A 27 2.264 -4.767 17.488 1.00 0.00 C ATOM 417 O ARG A 27 1.834 -4.109 16.541 1.00 0.00 O ATOM 418 CB ARG A 27 4.754 -5.182 17.543 1.00 0.00 C ATOM 419 CG ARG A 27 4.832 -4.896 16.041 1.00 0.00 C ATOM 420 CD ARG A 27 6.043 -5.618 15.447 1.00 0.00 C ATOM 421 NE ARG A 27 6.139 -5.354 14.015 1.00 0.00 N ATOM 422 CZ ARG A 27 5.428 -6.057 13.137 1.00 0.00 C ATOM 423 NH1 ARG A 27 5.537 -5.807 11.861 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 4.624 -6.996 13.552 1.00 0.00 N ATOM 0 H ARG A 27 4.171 -5.277 19.975 1.00 0.00 H new ATOM 0 HA ARG A 27 3.771 -3.327 17.984 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.691 -4.904 18.026 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.612 -6.249 17.714 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.919 -5.230 15.548 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.914 -3.823 15.868 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.953 -5.287 15.946 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.957 -6.691 15.621 1.00 0.00 H new ATOM 0 HE ARG A 27 6.762 -4.618 13.681 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.167 -5.073 11.537 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.992 -6.346 11.187 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.540 -7.192 14.550 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.079 -7.535 12.879 1.00 0.00 H new ATOM 438 N LEU A 28 1.624 -5.829 17.977 1.00 0.00 N ATOM 439 CA LEU A 28 0.355 -6.270 17.397 1.00 0.00 C ATOM 440 C LEU A 28 -0.713 -5.183 17.545 1.00 0.00 C ATOM 441 O LEU A 28 -1.518 -4.973 16.638 1.00 0.00 O ATOM 442 CB LEU A 28 -0.116 -7.595 18.037 1.00 0.00 C ATOM 443 CG LEU A 28 -1.453 -8.041 17.420 1.00 0.00 C ATOM 444 CD1 LEU A 28 -1.293 -8.266 15.907 1.00 0.00 C ATOM 445 CD2 LEU A 28 -1.892 -9.348 18.091 1.00 0.00 C ATOM 0 H LEU A 28 1.956 -6.392 18.760 1.00 0.00 H new ATOM 0 HA LEU A 28 0.513 -6.450 16.334 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.638 -8.368 17.886 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.229 -7.467 19.113 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.203 -7.266 17.579 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.246 -8.581 15.483 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.974 -7.338 15.433 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.545 -9.039 15.731 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.839 -9.676 17.663 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.134 -10.114 17.926 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.015 -9.184 19.162 1.00 0.00 H new ATOM 457 N LYS A 29 -0.727 -4.497 18.688 1.00 0.00 N ATOM 458 CA LYS A 29 -1.716 -3.444 18.914 1.00 0.00 C ATOM 459 C LYS A 29 -1.546 -2.306 17.907 1.00 0.00 C ATOM 460 O LYS A 29 -2.529 -1.722 17.452 1.00 0.00 O ATOM 461 CB LYS A 29 -1.635 -2.897 20.351 1.00 0.00 C ATOM 462 CG LYS A 29 -2.181 -3.944 21.331 1.00 0.00 C ATOM 463 CD LYS A 29 -1.888 -3.523 22.778 1.00 0.00 C ATOM 464 CE LYS A 29 -2.755 -2.323 23.171 1.00 0.00 C ATOM 465 NZ LYS A 29 -2.602 -2.060 24.630 1.00 0.00 N1+ ATOM 0 H LYS A 29 -0.077 -4.648 19.459 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.701 -3.889 18.773 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.602 -2.654 20.601 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.209 -1.974 20.432 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.256 -4.059 21.189 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.727 -4.914 21.128 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.083 -4.357 23.453 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.834 -3.268 22.883 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.460 -1.444 22.599 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.800 -2.522 22.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.190 -1.245 24.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.904 -2.898 25.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.605 -1.853 24.843 1.00 0.00 H new ATOM 479 N SER A 30 -0.298 -1.988 17.562 1.00 0.00 N ATOM 480 CA SER A 30 -0.036 -0.913 16.611 1.00 0.00 C ATOM 481 C SER A 30 -0.619 -1.250 15.241 1.00 0.00 C ATOM 482 O SER A 30 -0.882 -0.359 14.434 1.00 0.00 O ATOM 483 CB SER A 30 1.469 -0.678 16.483 1.00 0.00 C ATOM 484 OG SER A 30 2.083 -1.837 15.933 1.00 0.00 O ATOM 0 H SER A 30 0.535 -2.453 17.922 1.00 0.00 H new ATOM 0 HA SER A 30 -0.513 -0.006 16.983 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.660 0.185 15.846 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.898 -0.455 17.460 1.00 0.00 H new ATOM 0 HG SER A 30 2.063 -2.562 16.592 1.00 0.00 H new ATOM 490 N GLU A 31 -0.817 -2.539 14.984 1.00 0.00 N ATOM 491 CA GLU A 31 -1.370 -2.970 13.701 1.00 0.00 C ATOM 492 C GLU A 31 -2.787 -2.414 13.512 1.00 0.00 C ATOM 493 O GLU A 31 -3.162 -2.021 12.407 1.00 0.00 O ATOM 494 CB GLU A 31 -1.381 -4.507 13.586 1.00 0.00 C ATOM 495 CG GLU A 31 -1.901 -4.913 12.203 1.00 0.00 C ATOM 496 CD GLU A 31 -1.855 -6.430 12.057 1.00 0.00 C ATOM 497 OE1 GLU A 31 -1.436 -7.084 12.998 1.00 0.00 O ATOM 498 OE2 GLU A 31 -2.238 -6.915 11.005 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.607 -3.295 15.635 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.729 -2.576 12.913 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.376 -4.901 13.738 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.013 -4.936 14.364 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.923 -4.557 12.070 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.297 -4.445 11.426 1.00 0.00 H new ATOM 505 N ALA A 32 -3.572 -2.389 14.592 1.00 0.00 N ATOM 506 CA ALA A 32 -4.948 -1.884 14.519 1.00 0.00 C ATOM 507 C ALA A 32 -4.980 -0.405 14.118 1.00 0.00 C ATOM 508 O ALA A 32 -5.868 0.020 13.378 1.00 0.00 O ATOM 509 CB ALA A 32 -5.686 -2.083 15.858 1.00 0.00 C ATOM 0 H ALA A 32 -3.285 -2.708 15.517 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.461 -2.460 13.749 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.703 -1.699 15.774 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.718 -3.145 16.102 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.160 -1.545 16.647 1.00 0.00 H new ATOM 515 N ALA A 33 -4.021 0.384 14.617 1.00 0.00 N ATOM 516 CA ALA A 33 -3.969 1.820 14.308 1.00 0.00 C ATOM 517 C ALA A 33 -3.001 2.107 13.164 1.00 0.00 C ATOM 518 O ALA A 33 -2.516 3.228 13.016 1.00 0.00 O ATOM 519 CB ALA A 33 -3.534 2.612 15.547 1.00 0.00 C ATOM 0 H ALA A 33 -3.276 0.057 15.232 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.969 2.129 14.004 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.499 3.674 15.306 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -4.248 2.446 16.354 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.545 2.279 15.863 1.00 0.00 H new ATOM 525 N ASP A 34 -2.724 1.087 12.356 1.00 0.00 N ATOM 526 CA ASP A 34 -1.808 1.244 11.223 1.00 0.00 C ATOM 527 C ASP A 34 -2.558 1.752 9.999 1.00 0.00 C ATOM 528 O ASP A 34 -3.333 1.018 9.384 1.00 0.00 O ATOM 529 CB ASP A 34 -1.131 -0.092 10.892 1.00 0.00 C ATOM 530 CG ASP A 34 -0.136 0.100 9.752 1.00 0.00 C ATOM 531 OD1 ASP A 34 -0.112 1.183 9.189 1.00 0.00 O ATOM 532 OD2 ASP A 34 0.588 -0.837 9.459 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.115 0.151 12.460 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.045 1.971 11.501 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.618 -0.478 11.773 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -1.882 -0.831 10.611 1.00 0.00 H new ATOM 537 N HIS A 35 -2.327 3.014 9.652 1.00 0.00 N ATOM 538 CA HIS A 35 -2.997 3.609 8.497 1.00 0.00 C ATOM 539 C HIS A 35 -4.508 3.464 8.640 1.00 0.00 C ATOM 540 O HIS A 35 -5.225 3.329 7.649 1.00 0.00 O ATOM 541 CB HIS A 35 -2.535 2.910 7.214 1.00 0.00 C ATOM 542 CG HIS A 35 -2.908 3.743 6.016 1.00 0.00 C ATOM 543 ND1 HIS A 35 -4.193 3.761 5.500 1.00 0.00 N ATOM 544 CD2 HIS A 35 -2.173 4.591 5.224 1.00 0.00 C ATOM 545 CE1 HIS A 35 -4.196 4.595 4.444 1.00 0.00 C ATOM 546 NE2 HIS A 35 -2.990 5.127 4.232 1.00 0.00 N ATOM 0 H HIS A 35 -1.690 3.639 10.146 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.742 4.667 8.446 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.456 2.757 7.241 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.995 1.924 7.140 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.992 3.237 5.856 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.123 4.809 5.351 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.067 4.808 3.842 1.00 0.00 H new ATOM 554 N ASP A 36 -4.985 3.490 9.883 1.00 0.00 N ATOM 555 CA ASP A 36 -6.418 3.358 10.141 1.00 0.00 C ATOM 556 C ASP A 36 -6.960 2.095 9.471 1.00 0.00 C ATOM 557 O ASP A 36 -8.089 2.080 8.983 1.00 0.00 O ATOM 558 CB ASP A 36 -7.155 4.581 9.595 1.00 0.00 C ATOM 559 CG ASP A 36 -6.804 5.813 10.422 1.00 0.00 C ATOM 560 OD1 ASP A 36 -6.262 5.643 11.501 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.079 6.909 9.964 1.00 0.00 O1- ATOM 0 H ASP A 36 -4.409 3.600 10.718 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.577 3.287 11.217 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.884 4.744 8.552 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.231 4.409 9.622 1.00 0.00 H new ATOM 566 N LYS A 37 -6.144 1.039 9.441 1.00 0.00 N ATOM 567 CA LYS A 37 -6.564 -0.215 8.815 1.00 0.00 C ATOM 568 C LYS A 37 -7.776 -0.814 9.539 1.00 0.00 C ATOM 569 O LYS A 37 -8.683 -1.343 8.897 1.00 0.00 O ATOM 570 CB LYS A 37 -5.399 -1.228 8.765 1.00 0.00 C ATOM 571 CG LYS A 37 -5.858 -2.509 8.059 1.00 0.00 C ATOM 572 CD LYS A 37 -4.688 -3.490 7.976 1.00 0.00 C ATOM 573 CE LYS A 37 -5.144 -4.772 7.275 1.00 0.00 C ATOM 574 NZ LYS A 37 -4.000 -5.722 7.182 1.00 0.00 N1+ ATOM 0 H LYS A 37 -5.204 1.026 9.836 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.860 0.009 7.790 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.550 -0.794 8.237 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.062 -1.459 9.775 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.687 -2.960 8.604 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.223 -2.275 7.059 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.860 -3.039 7.429 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.322 -3.721 8.976 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.965 -5.228 7.827 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.520 -4.540 6.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.310 -6.593 6.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.229 -5.285 6.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.661 -5.952 8.138 1.00 0.00 H new ATOM 588 N LYS A 38 -7.790 -0.734 10.870 1.00 0.00 N ATOM 589 CA LYS A 38 -8.907 -1.280 11.643 1.00 0.00 C ATOM 590 C LYS A 38 -10.214 -0.574 11.273 1.00 0.00 C ATOM 591 O LYS A 38 -11.265 -1.211 11.196 1.00 0.00 O ATOM 592 CB LYS A 38 -8.631 -1.170 13.163 1.00 0.00 C ATOM 593 CG LYS A 38 -9.818 -1.708 13.985 1.00 0.00 C ATOM 594 CD LYS A 38 -9.997 -3.215 13.753 1.00 0.00 C ATOM 595 CE LYS A 38 -10.904 -3.792 14.842 1.00 0.00 C ATOM 596 NZ LYS A 38 -10.286 -3.557 16.178 1.00 0.00 N1+ ATOM 0 H LYS A 38 -7.053 -0.304 11.429 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.009 -2.337 11.396 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.729 -1.729 13.413 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.444 -0.129 13.427 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.651 -1.515 15.045 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.730 -1.181 13.705 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.432 -3.394 12.770 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.028 -3.714 13.769 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.888 -3.324 14.797 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.051 -4.860 14.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.552 -4.327 16.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.251 -3.528 16.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.623 -2.651 16.562 1.00 0.00 H new ATOM 610 N GLU A 39 -10.151 0.739 11.053 1.00 0.00 N ATOM 611 CA GLU A 39 -11.347 1.500 10.703 1.00 0.00 C ATOM 612 C GLU A 39 -11.936 1.016 9.377 1.00 0.00 C ATOM 613 O GLU A 39 -13.156 0.982 9.213 1.00 0.00 O ATOM 614 CB GLU A 39 -11.037 3.003 10.630 1.00 0.00 C ATOM 615 CG GLU A 39 -10.764 3.531 12.039 1.00 0.00 C ATOM 616 CD GLU A 39 -10.280 4.975 11.970 1.00 0.00 C ATOM 617 OE1 GLU A 39 -9.965 5.423 10.881 1.00 0.00 O ATOM 618 OE2 GLU A 39 -10.231 5.613 13.009 1.00 0.00 O1- ATOM 0 H GLU A 39 -9.295 1.291 11.110 1.00 0.00 H new ATOM 0 HA GLU A 39 -12.086 1.336 11.487 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.172 3.177 9.990 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -11.876 3.538 10.185 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.671 3.471 12.641 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.014 2.911 12.530 1.00 0.00 H new ATOM 625 N ALA A 40 -11.074 0.645 8.431 1.00 0.00 N ATOM 626 CA ALA A 40 -11.551 0.171 7.132 1.00 0.00 C ATOM 627 C ALA A 40 -12.408 -1.085 7.298 1.00 0.00 C ATOM 628 O ALA A 40 -13.401 -1.260 6.592 1.00 0.00 O ATOM 629 CB ALA A 40 -10.382 -0.108 6.169 1.00 0.00 C ATOM 0 H ALA A 40 -10.060 0.662 8.536 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.163 0.962 6.699 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -10.773 -0.458 5.214 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.812 0.808 6.014 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.732 -0.871 6.597 1.00 0.00 H new ATOM 635 N GLU A 41 -12.025 -1.958 8.232 1.00 0.00 N ATOM 636 CA GLU A 41 -12.779 -3.187 8.465 1.00 0.00 C ATOM 637 C GLU A 41 -14.192 -2.869 8.958 1.00 0.00 C ATOM 638 O GLU A 41 -15.145 -3.572 8.621 1.00 0.00 O ATOM 639 CB GLU A 41 -12.056 -4.094 9.472 1.00 0.00 C ATOM 640 CG GLU A 41 -10.789 -4.659 8.827 1.00 0.00 C ATOM 641 CD GLU A 41 -9.980 -5.439 9.858 1.00 0.00 C ATOM 642 OE1 GLU A 41 -10.302 -5.340 11.031 1.00 0.00 O ATOM 643 OE2 GLU A 41 -9.054 -6.124 9.460 1.00 0.00 O1- ATOM 0 H GLU A 41 -11.208 -1.838 8.831 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.852 -3.719 7.516 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.800 -3.529 10.369 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -12.712 -4.907 9.783 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.055 -5.310 7.994 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.187 -3.848 8.418 1.00 0.00 H new ATOM 650 N ARG A 42 -14.324 -1.815 9.762 1.00 0.00 N ATOM 651 CA ARG A 42 -15.630 -1.431 10.292 1.00 0.00 C ATOM 652 C ARG A 42 -16.591 -1.056 9.161 1.00 0.00 C ATOM 653 O ARG A 42 -17.787 -1.339 9.237 1.00 0.00 O ATOM 654 CB ARG A 42 -15.500 -0.266 11.286 1.00 0.00 C ATOM 655 CG ARG A 42 -14.806 -0.758 12.556 1.00 0.00 C ATOM 656 CD ARG A 42 -14.661 0.399 13.543 1.00 0.00 C ATOM 657 NE ARG A 42 -14.007 -0.057 14.765 1.00 0.00 N ATOM 658 CZ ARG A 42 -13.783 0.775 15.777 1.00 0.00 C ATOM 659 NH1 ARG A 42 -13.200 0.342 16.860 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -14.147 2.024 15.687 1.00 0.00 N ATOM 0 H ARG A 42 -13.552 -1.218 10.058 1.00 0.00 H new ATOM 0 HA ARG A 42 -16.038 -2.292 10.821 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -14.929 0.547 10.838 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -16.485 0.132 11.528 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -15.383 -1.565 13.008 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -13.825 -1.166 12.312 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -14.080 1.202 13.090 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -15.643 0.810 13.779 1.00 0.00 H new ATOM 0 HE ARG A 42 -13.717 -1.032 14.844 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.916 -0.635 16.930 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -13.028 0.980 17.637 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -14.604 2.362 14.840 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -13.975 2.663 16.464 1.00 0.00 H new ATOM 674 N LYS A 43 -16.068 -0.415 8.115 1.00 0.00 N ATOM 675 CA LYS A 43 -16.903 -0.004 6.986 1.00 0.00 C ATOM 676 C LYS A 43 -17.446 -1.217 6.235 1.00 0.00 C ATOM 677 O LYS A 43 -18.458 -1.125 5.540 1.00 0.00 O ATOM 678 CB LYS A 43 -16.104 0.877 6.021 1.00 0.00 C ATOM 679 CG LYS A 43 -15.778 2.210 6.700 1.00 0.00 C ATOM 680 CD LYS A 43 -14.982 3.092 5.738 1.00 0.00 C ATOM 681 CE LYS A 43 -14.638 4.415 6.424 1.00 0.00 C ATOM 682 NZ LYS A 43 -15.895 5.148 6.749 1.00 0.00 N1+ ATOM 0 H LYS A 43 -15.082 -0.171 8.026 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.742 0.566 7.385 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -15.184 0.372 5.727 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -16.677 1.051 5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -16.698 2.714 6.995 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -15.204 2.036 7.610 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -14.069 2.582 5.431 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -15.562 3.279 4.834 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -14.068 4.228 7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -14.009 5.022 5.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -15.682 6.156 6.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -16.569 5.046 5.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -16.312 4.755 7.617 1.00 0.00 H new ATOM 696 N ALA A 44 -16.768 -2.353 6.372 1.00 0.00 N ATOM 697 CA ALA A 44 -17.202 -3.573 5.689 1.00 0.00 C ATOM 698 C ALA A 44 -18.603 -3.971 6.148 1.00 0.00 C ATOM 699 O ALA A 44 -19.326 -4.663 5.431 1.00 0.00 O ATOM 700 CB ALA A 44 -16.225 -4.728 5.952 1.00 0.00 C ATOM 0 H ALA A 44 -15.928 -2.457 6.941 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.219 -3.368 4.619 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -16.571 -5.622 5.433 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -15.234 -4.457 5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -16.175 -4.926 7.023 1.00 0.00 H new ATOM 706 N LEU A 45 -18.981 -3.527 7.343 1.00 0.00 N ATOM 707 CA LEU A 45 -20.300 -3.841 7.885 1.00 0.00 C ATOM 708 C LEU A 45 -21.394 -3.208 7.024 1.00 0.00 C ATOM 709 O LEU A 45 -22.482 -3.764 6.886 1.00 0.00 O ATOM 710 CB LEU A 45 -20.429 -3.351 9.337 1.00 0.00 C ATOM 711 CG LEU A 45 -19.497 -4.161 10.253 1.00 0.00 C ATOM 712 CD1 LEU A 45 -19.494 -3.524 11.647 1.00 0.00 C ATOM 713 CD2 LEU A 45 -19.971 -5.627 10.352 1.00 0.00 C ATOM 0 H LEU A 45 -18.398 -2.953 7.951 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.419 -4.924 7.874 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.178 -2.292 9.395 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -21.461 -3.453 9.673 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.490 -4.153 9.835 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -18.836 -4.091 12.305 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -19.139 -2.496 11.577 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.506 -3.531 12.052 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -19.298 -6.184 11.005 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -20.981 -5.656 10.762 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -19.969 -6.078 9.360 1.00 0.00 H new ATOM 725 N GLU A 46 -21.101 -2.041 6.450 1.00 0.00 N ATOM 726 CA GLU A 46 -22.079 -1.349 5.612 1.00 0.00 C ATOM 727 C GLU A 46 -22.463 -2.208 4.405 1.00 0.00 C ATOM 728 O GLU A 46 -23.626 -2.224 3.998 1.00 0.00 O ATOM 729 CB GLU A 46 -21.543 0.021 5.149 1.00 0.00 C ATOM 730 CG GLU A 46 -22.615 0.742 4.325 1.00 0.00 C ATOM 731 CD GLU A 46 -22.116 2.124 3.919 1.00 0.00 C ATOM 732 OE1 GLU A 46 -20.999 2.459 4.280 1.00 0.00 O ATOM 733 OE2 GLU A 46 -22.857 2.829 3.256 1.00 0.00 O1- ATOM 0 H GLU A 46 -20.207 -1.561 6.548 1.00 0.00 H new ATOM 0 HA GLU A 46 -22.972 -1.178 6.213 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -21.267 0.625 6.013 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -20.641 -0.113 4.552 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -22.857 0.158 3.437 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -23.532 0.833 4.906 1.00 0.00 H new