USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=4 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= -0.0572 (180deg=-0.468) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0412 K(o=-0.041,f=-1.5!) USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= -0.0729 (180deg=-0.509) USER MOD Single : A 17 ASN : amide:sc= -3! C(o=-3!,f=-3!) USER MOD Single : A 20 HIS : no HD1:sc= -0.046 K(o=-0.046,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 56:sc= 1.2 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 17.431 -10.575 45.001 1.00 0.00 N ATOM 22 CA VAL A 3 16.195 -11.235 45.422 1.00 0.00 C ATOM 23 C VAL A 3 16.076 -12.632 44.802 1.00 0.00 C ATOM 24 O VAL A 3 15.697 -13.584 45.486 1.00 0.00 O ATOM 25 CB VAL A 3 14.960 -10.374 45.076 1.00 0.00 C ATOM 26 CG1 VAL A 3 13.681 -11.183 45.314 1.00 0.00 C ATOM 27 CG2 VAL A 3 14.929 -9.134 45.979 1.00 0.00 C ATOM 0 HA VAL A 3 16.233 -11.350 46.505 1.00 0.00 H new ATOM 0 HB VAL A 3 15.020 -10.074 44.030 1.00 0.00 H new ATOM 0 HG11 VAL A 3 12.813 -10.571 45.069 1.00 0.00 H new ATOM 0 HG12 VAL A 3 13.689 -12.071 44.682 1.00 0.00 H new ATOM 0 HG13 VAL A 3 13.630 -11.483 46.361 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.057 -8.527 45.734 1.00 0.00 H new ATOM 0 HG22 VAL A 3 14.873 -9.445 47.022 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.835 -8.548 45.823 1.00 0.00 H new ATOM 37 N GLU A 4 16.400 -12.761 43.514 1.00 0.00 N ATOM 38 CA GLU A 4 16.314 -14.057 42.850 1.00 0.00 C ATOM 39 C GLU A 4 17.439 -14.980 43.311 1.00 0.00 C ATOM 40 O GLU A 4 17.360 -16.196 43.148 1.00 0.00 O ATOM 41 CB GLU A 4 16.358 -13.883 41.327 1.00 0.00 C ATOM 42 CG GLU A 4 17.684 -13.246 40.908 1.00 0.00 C ATOM 43 CD GLU A 4 17.723 -13.077 39.394 1.00 0.00 C ATOM 44 OE1 GLU A 4 16.754 -13.444 38.751 1.00 0.00 O ATOM 45 OE2 GLU A 4 18.723 -12.583 38.899 1.00 0.00 O1- ATOM 0 H GLU A 4 16.719 -11.996 42.920 1.00 0.00 H new ATOM 0 HA GLU A 4 15.363 -14.515 43.122 1.00 0.00 H new ATOM 0 HB2 GLU A 4 16.240 -14.851 40.839 1.00 0.00 H new ATOM 0 HB3 GLU A 4 15.527 -13.258 41.001 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.802 -12.277 41.394 1.00 0.00 H new ATOM 0 HG3 GLU A 4 18.516 -13.870 41.235 1.00 0.00 H new ATOM 52 N LYS A 5 18.483 -14.395 43.888 1.00 0.00 N ATOM 53 CA LYS A 5 19.613 -15.186 44.370 1.00 0.00 C ATOM 54 C LYS A 5 19.162 -16.153 45.466 1.00 0.00 C ATOM 55 O LYS A 5 19.628 -17.290 45.528 1.00 0.00 O ATOM 56 CB LYS A 5 20.752 -14.278 44.879 1.00 0.00 C ATOM 57 CG LYS A 5 21.933 -15.141 45.335 1.00 0.00 C ATOM 58 CD LYS A 5 23.080 -14.237 45.790 1.00 0.00 C ATOM 59 CE LYS A 5 24.266 -15.098 46.227 1.00 0.00 C ATOM 60 NZ LYS A 5 23.876 -15.919 47.407 1.00 0.00 N1+ ATOM 0 H LYS A 5 18.572 -13.389 44.033 1.00 0.00 H new ATOM 0 HA LYS A 5 19.999 -15.768 43.533 1.00 0.00 H new ATOM 0 HB2 LYS A 5 21.069 -13.598 44.088 1.00 0.00 H new ATOM 0 HB3 LYS A 5 20.398 -13.662 45.706 1.00 0.00 H new ATOM 0 HG2 LYS A 5 21.626 -15.795 46.151 1.00 0.00 H new ATOM 0 HG3 LYS A 5 22.264 -15.784 44.519 1.00 0.00 H new ATOM 0 HD2 LYS A 5 23.378 -13.574 44.978 1.00 0.00 H new ATOM 0 HD3 LYS A 5 22.753 -13.604 46.615 1.00 0.00 H new ATOM 0 HE2 LYS A 5 24.580 -15.745 45.408 1.00 0.00 H new ATOM 0 HE3 LYS A 5 25.117 -14.464 46.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 24.731 -16.236 47.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 23.290 -15.348 48.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 23.334 -16.748 47.089 1.00 0.00 H new ATOM 74 N LEU A 6 18.254 -15.698 46.332 1.00 0.00 N ATOM 75 CA LEU A 6 17.760 -16.544 47.419 1.00 0.00 C ATOM 76 C LEU A 6 17.023 -17.768 46.867 1.00 0.00 C ATOM 77 O LEU A 6 17.142 -18.865 47.415 1.00 0.00 O ATOM 78 CB LEU A 6 16.850 -15.739 48.373 1.00 0.00 C ATOM 79 CG LEU A 6 16.333 -16.637 49.509 1.00 0.00 C ATOM 80 CD1 LEU A 6 17.511 -17.195 50.325 1.00 0.00 C ATOM 81 CD2 LEU A 6 15.426 -15.803 50.421 1.00 0.00 C ATOM 0 H LEU A 6 17.851 -14.762 46.303 1.00 0.00 H new ATOM 0 HA LEU A 6 18.620 -16.896 47.989 1.00 0.00 H new ATOM 0 HB2 LEU A 6 17.404 -14.898 48.790 1.00 0.00 H new ATOM 0 HB3 LEU A 6 16.009 -15.323 47.818 1.00 0.00 H new ATOM 0 HG LEU A 6 15.775 -17.473 49.087 1.00 0.00 H new ATOM 0 HD11 LEU A 6 17.131 -17.829 51.126 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.159 -17.782 49.674 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.079 -16.370 50.754 1.00 0.00 H new ATOM 0 HD21 LEU A 6 15.052 -16.428 51.232 1.00 0.00 H new ATOM 0 HD22 LEU A 6 15.994 -14.971 50.837 1.00 0.00 H new ATOM 0 HD23 LEU A 6 14.586 -15.416 49.844 1.00 0.00 H new ATOM 93 N THR A 7 16.251 -17.583 45.790 1.00 0.00 N ATOM 94 CA THR A 7 15.494 -18.688 45.190 1.00 0.00 C ATOM 95 C THR A 7 16.107 -19.112 43.858 1.00 0.00 C ATOM 96 O THR A 7 16.294 -18.292 42.959 1.00 0.00 O ATOM 97 CB THR A 7 14.046 -18.250 44.964 1.00 0.00 C ATOM 98 OG1 THR A 7 13.448 -17.928 46.212 1.00 0.00 O ATOM 99 CG2 THR A 7 13.270 -19.380 44.293 1.00 0.00 C ATOM 0 H THR A 7 16.134 -16.686 45.319 1.00 0.00 H new ATOM 0 HA THR A 7 15.527 -19.537 45.872 1.00 0.00 H new ATOM 0 HB THR A 7 14.027 -17.371 44.320 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.521 -17.646 46.067 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.238 -19.067 44.132 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.731 -19.618 43.334 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.286 -20.262 44.933 1.00 0.00 H new ATOM 107 N ALA A 8 16.411 -20.403 43.737 1.00 0.00 N ATOM 108 CA ALA A 8 17.000 -20.931 42.504 1.00 0.00 C ATOM 109 C ALA A 8 15.923 -21.213 41.459 1.00 0.00 C ATOM 110 O ALA A 8 16.219 -21.328 40.269 1.00 0.00 O ATOM 111 CB ALA A 8 17.781 -22.220 42.790 1.00 0.00 C ATOM 0 H ALA A 8 16.262 -21.098 44.469 1.00 0.00 H new ATOM 0 HA ALA A 8 17.681 -20.175 42.113 1.00 0.00 H new ATOM 0 HB1 ALA A 8 18.211 -22.598 41.863 1.00 0.00 H new ATOM 0 HB2 ALA A 8 18.579 -22.011 43.502 1.00 0.00 H new ATOM 0 HB3 ALA A 8 17.108 -22.968 43.209 1.00 0.00 H new ATOM 117 N ASP A 9 14.675 -21.328 41.904 1.00 0.00 N ATOM 118 CA ASP A 9 13.572 -21.603 40.983 1.00 0.00 C ATOM 119 C ASP A 9 13.388 -20.444 40.008 1.00 0.00 C ATOM 120 O ASP A 9 12.879 -20.627 38.903 1.00 0.00 O ATOM 121 CB ASP A 9 12.266 -21.851 41.749 1.00 0.00 C ATOM 122 CG ASP A 9 12.334 -23.191 42.473 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.231 -23.962 42.169 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.488 -23.430 43.319 1.00 0.00 O1- ATOM 0 H ASP A 9 14.402 -21.237 42.883 1.00 0.00 H new ATOM 0 HA ASP A 9 13.822 -22.504 40.422 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.098 -21.048 42.467 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.423 -21.843 41.059 1.00 0.00 H new ATOM 129 N ALA A 10 13.805 -19.251 40.423 1.00 0.00 N ATOM 130 CA ALA A 10 13.678 -18.072 39.567 1.00 0.00 C ATOM 131 C ALA A 10 14.481 -18.258 38.280 1.00 0.00 C ATOM 132 O ALA A 10 14.135 -17.697 37.239 1.00 0.00 O ATOM 133 CB ALA A 10 14.147 -16.803 40.295 1.00 0.00 C ATOM 0 H ALA A 10 14.228 -19.074 41.334 1.00 0.00 H new ATOM 0 HA ALA A 10 12.623 -17.955 39.318 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.041 -15.943 39.633 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.541 -16.651 41.188 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.193 -16.913 40.581 1.00 0.00 H new ATOM 139 N GLU A 11 15.553 -19.045 38.354 1.00 0.00 N ATOM 140 CA GLU A 11 16.388 -19.288 37.180 1.00 0.00 C ATOM 141 C GLU A 11 15.590 -20.000 36.087 1.00 0.00 C ATOM 142 O GLU A 11 15.780 -19.733 34.901 1.00 0.00 O ATOM 143 CB GLU A 11 17.634 -20.109 37.557 1.00 0.00 C ATOM 144 CG GLU A 11 18.549 -19.267 38.450 1.00 0.00 C ATOM 145 CD GLU A 11 19.167 -18.131 37.642 1.00 0.00 C ATOM 146 OE1 GLU A 11 19.129 -18.208 36.425 1.00 0.00 O ATOM 147 OE2 GLU A 11 19.671 -17.203 38.252 1.00 0.00 O1- ATOM 0 H GLU A 11 15.861 -19.520 39.203 1.00 0.00 H new ATOM 0 HA GLU A 11 16.717 -18.323 36.793 1.00 0.00 H new ATOM 0 HB2 GLU A 11 17.339 -21.020 38.077 1.00 0.00 H new ATOM 0 HB3 GLU A 11 18.167 -20.415 36.657 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.981 -18.861 39.287 1.00 0.00 H new ATOM 0 HG3 GLU A 11 19.335 -19.893 38.872 1.00 0.00 H new ATOM 154 N LEU A 12 14.691 -20.899 36.489 1.00 0.00 N ATOM 155 CA LEU A 12 13.872 -21.626 35.520 1.00 0.00 C ATOM 156 C LEU A 12 12.953 -20.659 34.771 1.00 0.00 C ATOM 157 O LEU A 12 12.681 -20.845 33.585 1.00 0.00 O ATOM 158 CB LEU A 12 13.038 -22.726 36.206 1.00 0.00 C ATOM 159 CG LEU A 12 13.951 -23.865 36.699 1.00 0.00 C ATOM 160 CD1 LEU A 12 13.130 -24.815 37.576 1.00 0.00 C ATOM 161 CD2 LEU A 12 14.540 -24.646 35.503 1.00 0.00 C ATOM 0 H LEU A 12 14.513 -21.139 37.464 1.00 0.00 H new ATOM 0 HA LEU A 12 14.543 -22.105 34.807 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.488 -22.303 37.047 1.00 0.00 H new ATOM 0 HB3 LEU A 12 12.300 -23.120 35.508 1.00 0.00 H new ATOM 0 HG LEU A 12 14.774 -23.439 37.273 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.767 -25.625 37.930 1.00 0.00 H new ATOM 0 HD12 LEU A 12 12.730 -24.268 38.430 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.307 -25.229 36.993 1.00 0.00 H new ATOM 0 HD21 LEU A 12 15.182 -25.446 35.872 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.729 -25.074 34.913 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.125 -23.970 34.879 1.00 0.00 H new ATOM 173 N GLN A 13 12.482 -19.624 35.467 1.00 0.00 N ATOM 174 CA GLN A 13 11.599 -18.638 34.847 1.00 0.00 C ATOM 175 C GLN A 13 12.319 -17.896 33.721 1.00 0.00 C ATOM 176 O GLN A 13 11.709 -17.558 32.706 1.00 0.00 O ATOM 177 CB GLN A 13 11.063 -17.635 35.886 1.00 0.00 C ATOM 178 CG GLN A 13 10.060 -18.332 36.811 1.00 0.00 C ATOM 179 CD GLN A 13 9.692 -17.409 37.968 1.00 0.00 C ATOM 180 OE1 GLN A 13 10.495 -16.567 38.371 1.00 0.00 O ATOM 181 NE2 GLN A 13 8.519 -17.515 38.529 1.00 0.00 N ATOM 0 H GLN A 13 12.694 -19.448 36.449 1.00 0.00 H new ATOM 0 HA GLN A 13 10.751 -19.177 34.425 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.888 -17.227 36.470 1.00 0.00 H new ATOM 0 HB3 GLN A 13 10.584 -16.796 35.382 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.164 -18.603 36.252 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.489 -19.258 37.195 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.855 -18.213 38.194 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.266 -16.900 39.302 1.00 0.00 H new ATOM 190 N ARG A 14 13.614 -17.644 33.899 1.00 0.00 N ATOM 191 CA ARG A 14 14.387 -16.937 32.878 1.00 0.00 C ATOM 192 C ARG A 14 14.366 -17.714 31.561 1.00 0.00 C ATOM 193 O ARG A 14 14.312 -17.116 30.486 1.00 0.00 O ATOM 194 CB ARG A 14 15.839 -16.698 33.339 1.00 0.00 C ATOM 195 CG ARG A 14 16.596 -15.907 32.267 1.00 0.00 C ATOM 196 CD ARG A 14 18.022 -15.634 32.746 1.00 0.00 C ATOM 197 NE ARG A 14 18.765 -14.898 31.729 1.00 0.00 N ATOM 198 CZ ARG A 14 20.036 -14.557 31.919 1.00 0.00 C ATOM 199 NH1 ARG A 14 20.679 -13.896 30.997 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 20.639 -14.885 33.029 1.00 0.00 N ATOM 0 H ARG A 14 14.145 -17.914 34.727 1.00 0.00 H new ATOM 0 HA ARG A 14 13.922 -15.964 32.720 1.00 0.00 H new ATOM 0 HB2 ARG A 14 15.846 -16.151 34.282 1.00 0.00 H new ATOM 0 HB3 ARG A 14 16.335 -17.651 33.520 1.00 0.00 H new ATOM 0 HG2 ARG A 14 16.616 -16.468 31.333 1.00 0.00 H new ATOM 0 HG3 ARG A 14 16.083 -14.967 32.064 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.998 -15.062 33.674 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.526 -16.575 32.965 1.00 0.00 H new ATOM 0 HE ARG A 14 18.302 -14.641 30.858 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.207 -13.640 30.130 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.654 -13.635 31.143 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.135 -15.402 33.749 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.614 -14.624 33.176 1.00 0.00 H new ATOM 214 N LEU A 15 14.408 -19.044 31.641 1.00 0.00 N ATOM 215 CA LEU A 15 14.392 -19.864 30.434 1.00 0.00 C ATOM 216 C LEU A 15 13.093 -19.645 29.658 1.00 0.00 C ATOM 217 O LEU A 15 13.094 -19.638 28.427 1.00 0.00 O ATOM 218 CB LEU A 15 14.558 -21.356 30.777 1.00 0.00 C ATOM 219 CG LEU A 15 15.974 -21.620 31.311 1.00 0.00 C ATOM 220 CD1 LEU A 15 16.049 -23.058 31.836 1.00 0.00 C ATOM 221 CD2 LEU A 15 17.023 -21.417 30.194 1.00 0.00 C ATOM 0 H LEU A 15 14.453 -19.568 32.515 1.00 0.00 H new ATOM 0 HA LEU A 15 15.233 -19.561 29.810 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.819 -21.650 31.522 1.00 0.00 H new ATOM 0 HB3 LEU A 15 14.376 -21.963 29.890 1.00 0.00 H new ATOM 0 HG LEU A 15 16.189 -20.917 32.116 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.051 -23.254 32.217 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.323 -23.191 32.638 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.826 -23.753 31.026 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.020 -21.609 30.592 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.820 -22.107 29.375 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.970 -20.392 29.827 1.00 0.00 H new ATOM 233 N LYS A 16 11.985 -19.462 30.378 1.00 0.00 N ATOM 234 CA LYS A 16 10.696 -19.240 29.728 1.00 0.00 C ATOM 235 C LYS A 16 10.703 -17.911 28.978 1.00 0.00 C ATOM 236 O LYS A 16 9.943 -17.719 28.028 1.00 0.00 O ATOM 237 CB LYS A 16 9.565 -19.245 30.762 1.00 0.00 C ATOM 238 CG LYS A 16 9.413 -20.652 31.344 1.00 0.00 C ATOM 239 CD LYS A 16 8.285 -20.660 32.378 1.00 0.00 C ATOM 240 CE LYS A 16 8.152 -22.061 32.978 1.00 0.00 C ATOM 241 NZ LYS A 16 7.769 -23.025 31.908 1.00 0.00 N1+ ATOM 0 H LYS A 16 11.955 -19.463 31.398 1.00 0.00 H new ATOM 0 HA LYS A 16 10.527 -20.049 29.018 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.782 -18.532 31.558 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.631 -18.929 30.297 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.196 -21.364 30.548 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.348 -20.968 31.808 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.493 -19.934 33.164 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.346 -20.363 31.910 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.094 -22.364 33.435 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.401 -22.060 33.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.354 -23.876 32.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.072 -22.583 31.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.613 -23.290 31.361 1.00 0.00 H new ATOM 255 N ASN A 17 11.568 -16.997 29.410 1.00 0.00 N ATOM 256 CA ASN A 17 11.665 -15.686 28.765 1.00 0.00 C ATOM 257 C ASN A 17 10.314 -14.970 28.791 1.00 0.00 C ATOM 258 O ASN A 17 9.938 -14.307 27.824 1.00 0.00 O ATOM 259 CB ASN A 17 12.122 -15.860 27.313 1.00 0.00 C ATOM 260 CG ASN A 17 12.649 -14.538 26.763 1.00 0.00 C ATOM 261 OD1 ASN A 17 13.267 -13.762 27.492 1.00 0.00 O ATOM 262 ND2 ASN A 17 12.441 -14.234 25.510 1.00 0.00 N ATOM 0 H ASN A 17 12.206 -17.135 30.194 1.00 0.00 H new ATOM 0 HA ASN A 17 12.391 -15.084 29.311 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.900 -16.621 27.258 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.290 -16.210 26.702 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.791 -13.353 25.134 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.929 -14.878 24.907 1.00 0.00 H new ATOM 269 N GLU A 18 9.590 -15.100 29.900 1.00 0.00 N ATOM 270 CA GLU A 18 8.286 -14.449 30.025 1.00 0.00 C ATOM 271 C GLU A 18 8.442 -12.928 29.954 1.00 0.00 C ATOM 272 O GLU A 18 7.602 -12.239 29.376 1.00 0.00 O ATOM 273 CB GLU A 18 7.579 -14.860 31.332 1.00 0.00 C ATOM 274 CG GLU A 18 6.196 -14.206 31.394 1.00 0.00 C ATOM 275 CD GLU A 18 5.461 -14.659 32.651 1.00 0.00 C ATOM 276 OE1 GLU A 18 6.033 -15.432 33.402 1.00 0.00 O ATOM 277 OE2 GLU A 18 4.336 -14.227 32.844 1.00 0.00 O1- ATOM 0 H GLU A 18 9.877 -15.642 30.715 1.00 0.00 H new ATOM 0 HA GLU A 18 7.664 -14.777 29.192 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.482 -15.945 31.380 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.176 -14.555 32.192 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.297 -13.121 31.393 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.618 -14.473 30.509 1.00 0.00 H new ATOM 284 N ARG A 19 9.517 -12.408 30.547 1.00 0.00 N ATOM 285 CA ARG A 19 9.759 -10.967 30.544 1.00 0.00 C ATOM 286 C ARG A 19 10.167 -10.483 29.156 1.00 0.00 C ATOM 287 O ARG A 19 10.698 -11.249 28.351 1.00 0.00 O ATOM 288 CB ARG A 19 10.861 -10.613 31.549 1.00 0.00 C ATOM 289 CG ARG A 19 10.397 -10.968 32.963 1.00 0.00 C ATOM 290 CD ARG A 19 11.531 -10.703 33.955 1.00 0.00 C ATOM 291 NE ARG A 19 11.824 -9.276 34.014 1.00 0.00 N ATOM 292 CZ ARG A 19 12.861 -8.815 34.707 1.00 0.00 C ATOM 293 NH1 ARG A 19 13.104 -7.533 34.742 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 13.635 -9.645 35.350 1.00 0.00 N ATOM 0 H ARG A 19 10.227 -12.958 31.031 1.00 0.00 H new ATOM 0 HA ARG A 19 8.831 -10.472 30.829 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.775 -11.155 31.308 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.096 -9.550 31.488 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.521 -10.376 33.229 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.099 -12.015 33.007 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.251 -11.066 34.944 1.00 0.00 H new ATOM 0 HD3 ARG A 19 12.423 -11.253 33.655 1.00 0.00 H new ATOM 0 HE ARG A 19 11.223 -8.620 33.515 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.498 -6.885 34.238 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.899 -7.179 35.274 1.00 0.00 H new ATOM 0 HH21 ARG A 19 13.445 -10.647 35.321 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.431 -9.292 35.882 1.00 0.00 H new ATOM 308 N HIS A 20 9.911 -9.203 28.891 1.00 0.00 N ATOM 309 CA HIS A 20 10.251 -8.594 27.599 1.00 0.00 C ATOM 310 C HIS A 20 9.528 -9.294 26.448 1.00 0.00 C ATOM 311 O HIS A 20 10.031 -9.332 25.325 1.00 0.00 O ATOM 312 CB HIS A 20 11.764 -8.660 27.369 1.00 0.00 C ATOM 313 CG HIS A 20 12.470 -7.930 28.477 1.00 0.00 C ATOM 314 ND1 HIS A 20 12.772 -8.535 29.687 1.00 0.00 N ATOM 315 CD2 HIS A 20 12.938 -6.642 28.575 1.00 0.00 C ATOM 316 CE1 HIS A 20 13.393 -7.621 30.454 1.00 0.00 C ATOM 317 NE2 HIS A 20 13.520 -6.450 29.824 1.00 0.00 N ATOM 0 H HIS A 20 9.469 -8.564 29.552 1.00 0.00 H new ATOM 0 HA HIS A 20 9.929 -7.553 27.625 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.093 -9.699 27.336 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.016 -8.215 26.407 1.00 0.00 H new ATOM 0 HD2 HIS A 20 12.865 -5.893 27.801 1.00 0.00 H new ATOM 0 HE1 HIS A 20 13.746 -7.811 31.457 1.00 0.00 H new ATOM 0 HE2 HIS A 20 13.951 -5.598 30.182 1.00 0.00 H new ATOM 325 N GLU A 21 8.339 -9.839 26.725 1.00 0.00 N ATOM 326 CA GLU A 21 7.551 -10.526 25.693 1.00 0.00 C ATOM 327 C GLU A 21 6.393 -9.649 25.215 1.00 0.00 C ATOM 328 O GLU A 21 5.899 -9.815 24.100 1.00 0.00 O ATOM 329 CB GLU A 21 7.004 -11.848 26.239 1.00 0.00 C ATOM 330 CG GLU A 21 8.167 -12.749 26.657 1.00 0.00 C ATOM 331 CD GLU A 21 8.975 -13.159 25.429 1.00 0.00 C ATOM 332 OE1 GLU A 21 8.434 -13.084 24.338 1.00 0.00 O ATOM 333 OE2 GLU A 21 10.122 -13.537 25.598 1.00 0.00 O1- ATOM 0 H GLU A 21 7.903 -9.819 27.647 1.00 0.00 H new ATOM 0 HA GLU A 21 8.207 -10.728 24.846 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.352 -11.659 27.092 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.400 -12.345 25.480 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.808 -12.225 27.366 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.787 -13.635 27.165 1.00 0.00 H new ATOM 340 N GLU A 22 5.967 -8.717 26.064 1.00 0.00 N ATOM 341 CA GLU A 22 4.866 -7.822 25.709 1.00 0.00 C ATOM 342 C GLU A 22 5.243 -6.954 24.506 1.00 0.00 C ATOM 343 O GLU A 22 4.405 -6.683 23.646 1.00 0.00 O ATOM 344 CB GLU A 22 4.456 -6.940 26.906 1.00 0.00 C ATOM 345 CG GLU A 22 3.263 -6.064 26.511 1.00 0.00 C ATOM 346 CD GLU A 22 2.809 -5.237 27.709 1.00 0.00 C ATOM 347 OE1 GLU A 22 3.417 -5.367 28.759 1.00 0.00 O ATOM 348 OE2 GLU A 22 1.859 -4.486 27.559 1.00 0.00 O1- ATOM 0 H GLU A 22 6.361 -8.562 26.992 1.00 0.00 H new ATOM 0 HA GLU A 22 4.009 -8.438 25.437 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.194 -7.566 27.759 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.294 -6.314 27.214 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.540 -5.406 25.688 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.443 -6.689 26.157 1.00 0.00 H new ATOM 355 N ALA A 23 6.501 -6.516 24.448 1.00 0.00 N ATOM 356 CA ALA A 23 6.949 -5.676 23.336 1.00 0.00 C ATOM 357 C ALA A 23 6.798 -6.418 22.007 1.00 0.00 C ATOM 358 O ALA A 23 6.445 -5.816 20.994 1.00 0.00 O ATOM 359 CB ALA A 23 8.406 -5.217 23.527 1.00 0.00 C ATOM 0 H ALA A 23 7.217 -6.724 25.144 1.00 0.00 H new ATOM 0 HA ALA A 23 6.317 -4.788 23.319 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.705 -4.596 22.683 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.488 -4.641 24.449 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.058 -6.089 23.585 1.00 0.00 H new ATOM 365 N GLU A 24 7.057 -7.726 22.012 1.00 0.00 N ATOM 366 CA GLU A 24 6.929 -8.516 20.789 1.00 0.00 C ATOM 367 C GLU A 24 5.477 -8.527 20.311 1.00 0.00 C ATOM 368 O GLU A 24 5.214 -8.499 19.108 1.00 0.00 O ATOM 369 CB GLU A 24 7.437 -9.956 20.992 1.00 0.00 C ATOM 370 CG GLU A 24 8.962 -9.952 21.153 1.00 0.00 C ATOM 371 CD GLU A 24 9.626 -9.588 19.830 1.00 0.00 C ATOM 372 OE1 GLU A 24 8.955 -9.661 18.813 1.00 0.00 O ATOM 373 OE2 GLU A 24 10.795 -9.240 19.851 1.00 0.00 O1- ATOM 0 H GLU A 24 7.352 -8.253 22.834 1.00 0.00 H new ATOM 0 HA GLU A 24 7.550 -8.048 20.025 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.970 -10.395 21.874 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.154 -10.575 20.140 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.253 -9.238 21.924 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.304 -10.933 21.483 1.00 0.00 H new ATOM 380 N LEU A 25 4.536 -8.561 21.255 1.00 0.00 N ATOM 381 CA LEU A 25 3.114 -8.567 20.908 1.00 0.00 C ATOM 382 C LEU A 25 2.627 -7.148 20.637 1.00 0.00 C ATOM 383 O LEU A 25 1.562 -6.948 20.054 1.00 0.00 O ATOM 384 CB LEU A 25 2.284 -9.185 22.043 1.00 0.00 C ATOM 385 CG LEU A 25 2.682 -10.653 22.263 1.00 0.00 C ATOM 386 CD1 LEU A 25 1.919 -11.199 23.474 1.00 0.00 C ATOM 387 CD2 LEU A 25 2.341 -11.492 21.016 1.00 0.00 C ATOM 0 H LEU A 25 4.729 -8.585 22.256 1.00 0.00 H new ATOM 0 HA LEU A 25 2.988 -9.168 20.007 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.436 -8.619 22.962 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.223 -9.122 21.802 1.00 0.00 H new ATOM 0 HG LEU A 25 3.756 -10.713 22.441 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.195 -12.241 23.638 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.172 -10.613 24.358 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.847 -11.132 23.289 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.628 -12.530 21.186 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.269 -11.439 20.824 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.884 -11.102 20.155 1.00 0.00 H new ATOM 399 N GLU A 26 3.412 -6.165 21.068 1.00 0.00 N ATOM 400 CA GLU A 26 3.042 -4.764 20.866 1.00 0.00 C ATOM 401 C GLU A 26 2.941 -4.441 19.374 1.00 0.00 C ATOM 402 O GLU A 26 2.057 -3.692 18.958 1.00 0.00 O ATOM 403 CB GLU A 26 4.043 -3.817 21.559 1.00 0.00 C ATOM 404 CG GLU A 26 3.587 -2.366 21.374 1.00 0.00 C ATOM 405 CD GLU A 26 4.530 -1.426 22.118 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.465 -1.918 22.729 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.304 -0.228 22.065 1.00 0.00 O1- ATOM 0 H GLU A 26 4.298 -6.307 21.554 1.00 0.00 H new ATOM 0 HA GLU A 26 2.063 -4.609 21.320 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.110 -4.056 22.620 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.039 -3.953 21.138 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.570 -2.114 20.314 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.570 -2.245 21.747 1.00 0.00 H new ATOM 414 N ARG A 27 3.841 -5.004 18.567 1.00 0.00 N ATOM 415 CA ARG A 27 3.811 -4.751 17.127 1.00 0.00 C ATOM 416 C ARG A 27 2.491 -5.240 16.531 1.00 0.00 C ATOM 417 O ARG A 27 1.926 -4.598 15.647 1.00 0.00 O ATOM 418 CB ARG A 27 5.008 -5.414 16.414 1.00 0.00 C ATOM 419 CG ARG A 27 4.970 -5.067 14.923 1.00 0.00 C ATOM 420 CD ARG A 27 6.193 -5.666 14.229 1.00 0.00 C ATOM 421 NE ARG A 27 6.182 -5.336 12.807 1.00 0.00 N ATOM 422 CZ ARG A 27 5.477 -6.054 11.939 1.00 0.00 C ATOM 423 NH1 ARG A 27 5.486 -5.739 10.672 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 4.773 -7.073 12.353 1.00 0.00 N ATOM 0 H ARG A 27 4.586 -5.627 18.878 1.00 0.00 H new ATOM 0 HA ARG A 27 3.889 -3.675 16.972 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.944 -5.070 16.855 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.971 -6.495 16.548 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.057 -5.454 14.472 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.957 -3.985 14.791 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.104 -5.285 14.690 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.199 -6.748 14.358 1.00 0.00 H new ATOM 0 HE ARG A 27 6.725 -4.540 12.474 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.034 -4.942 10.349 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.945 -6.290 10.006 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.764 -7.318 13.343 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.232 -7.624 11.686 1.00 0.00 H new ATOM 438 N LEU A 28 1.996 -6.377 17.020 1.00 0.00 N ATOM 439 CA LEU A 28 0.734 -6.922 16.523 1.00 0.00 C ATOM 440 C LEU A 28 -0.427 -5.991 16.875 1.00 0.00 C ATOM 441 O LEU A 28 -1.377 -5.857 16.103 1.00 0.00 O ATOM 442 CB LEU A 28 0.472 -8.331 17.088 1.00 0.00 C ATOM 443 CG LEU A 28 1.465 -9.343 16.489 1.00 0.00 C ATOM 444 CD1 LEU A 28 1.332 -10.673 17.239 1.00 0.00 C ATOM 445 CD2 LEU A 28 1.176 -9.565 14.987 1.00 0.00 C ATOM 0 H LEU A 28 2.443 -6.932 17.750 1.00 0.00 H new ATOM 0 HA LEU A 28 0.810 -7.000 15.438 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.567 -8.318 18.174 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.549 -8.636 16.861 1.00 0.00 H new ATOM 0 HG LEU A 28 2.478 -8.953 16.592 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.032 -11.397 16.822 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.555 -10.519 18.295 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.315 -11.050 17.134 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.888 -10.284 14.582 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.163 -9.949 14.864 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.272 -8.619 14.454 1.00 0.00 H new ATOM 457 N LYS A 29 -0.350 -5.350 18.043 1.00 0.00 N ATOM 458 CA LYS A 29 -1.410 -4.437 18.477 1.00 0.00 C ATOM 459 C LYS A 29 -1.199 -3.048 17.882 1.00 0.00 C ATOM 460 O LYS A 29 -2.105 -2.216 17.892 1.00 0.00 O ATOM 461 CB LYS A 29 -1.439 -4.331 20.012 1.00 0.00 C ATOM 462 CG LYS A 29 -1.688 -5.704 20.670 1.00 0.00 C ATOM 463 CD LYS A 29 -3.125 -6.178 20.419 1.00 0.00 C ATOM 464 CE LYS A 29 -3.399 -7.425 21.265 1.00 0.00 C ATOM 465 NZ LYS A 29 -4.794 -7.891 21.026 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.426 -5.444 18.699 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.361 -4.838 18.126 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.493 -3.923 20.367 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.221 -3.634 20.315 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.985 -6.435 20.272 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.505 -5.636 21.742 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.831 -5.388 20.675 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.267 -6.403 19.362 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.692 -8.214 21.009 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.256 -7.199 22.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.980 -8.738 21.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.462 -7.139 21.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.915 -8.122 20.019 1.00 0.00 H new ATOM 479 N SER A 30 0.000 -2.802 17.363 1.00 0.00 N ATOM 480 CA SER A 30 0.308 -1.505 16.768 1.00 0.00 C ATOM 481 C SER A 30 -0.606 -1.233 15.573 1.00 0.00 C ATOM 482 O SER A 30 -1.018 -0.097 15.345 1.00 0.00 O ATOM 483 CB SER A 30 1.782 -1.429 16.344 1.00 0.00 C ATOM 484 OG SER A 30 2.603 -1.489 17.503 1.00 0.00 O ATOM 0 H SER A 30 0.767 -3.475 17.342 1.00 0.00 H new ATOM 0 HA SER A 30 0.133 -0.738 17.522 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.022 -2.251 15.670 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.969 -0.504 15.798 1.00 0.00 H new ATOM 0 HG SER A 30 2.397 -2.303 18.008 1.00 0.00 H new ATOM 490 N GLU A 31 -0.926 -2.280 14.812 1.00 0.00 N ATOM 491 CA GLU A 31 -1.796 -2.125 13.649 1.00 0.00 C ATOM 492 C GLU A 31 -3.179 -1.627 14.081 1.00 0.00 C ATOM 493 O GLU A 31 -3.811 -0.839 13.375 1.00 0.00 O ATOM 494 CB GLU A 31 -1.929 -3.445 12.871 1.00 0.00 C ATOM 495 CG GLU A 31 -2.780 -3.218 11.618 1.00 0.00 C ATOM 496 CD GLU A 31 -2.853 -4.504 10.802 1.00 0.00 C ATOM 497 OE1 GLU A 31 -2.263 -5.484 11.226 1.00 0.00 O ATOM 498 OE2 GLU A 31 -3.498 -4.490 9.766 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.600 -3.232 14.978 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.342 -1.387 12.988 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.943 -3.815 12.591 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.388 -4.206 13.502 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.783 -2.899 11.902 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.350 -2.418 11.015 1.00 0.00 H new ATOM 505 N ALA A 32 -3.649 -2.100 15.237 1.00 0.00 N ATOM 506 CA ALA A 32 -4.965 -1.702 15.742 1.00 0.00 C ATOM 507 C ALA A 32 -5.025 -0.197 15.985 1.00 0.00 C ATOM 508 O ALA A 32 -6.108 0.387 16.037 1.00 0.00 O ATOM 509 CB ALA A 32 -5.294 -2.442 17.046 1.00 0.00 C ATOM 0 H ALA A 32 -3.144 -2.753 15.836 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.701 -1.968 14.984 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.276 -2.131 17.403 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.298 -3.517 16.863 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.542 -2.205 17.799 1.00 0.00 H new ATOM 515 N ALA A 33 -3.863 0.428 16.137 1.00 0.00 N ATOM 516 CA ALA A 33 -3.814 1.870 16.378 1.00 0.00 C ATOM 517 C ALA A 33 -4.464 2.628 15.220 1.00 0.00 C ATOM 518 O ALA A 33 -5.073 3.678 15.423 1.00 0.00 O ATOM 519 CB ALA A 33 -2.368 2.356 16.584 1.00 0.00 C ATOM 0 H ALA A 33 -2.953 -0.031 16.099 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.372 2.072 17.292 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.367 3.432 16.761 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.932 1.847 17.444 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.779 2.134 15.694 1.00 0.00 H new ATOM 525 N ASP A 34 -4.333 2.093 14.008 1.00 0.00 N ATOM 526 CA ASP A 34 -4.917 2.737 12.832 1.00 0.00 C ATOM 527 C ASP A 34 -6.438 2.831 12.967 1.00 0.00 C ATOM 528 O ASP A 34 -7.047 3.801 12.514 1.00 0.00 O ATOM 529 CB ASP A 34 -4.543 1.981 11.543 1.00 0.00 C ATOM 530 CG ASP A 34 -5.059 2.744 10.327 1.00 0.00 C ATOM 531 OD1 ASP A 34 -5.788 3.704 10.518 1.00 0.00 O ATOM 532 OD2 ASP A 34 -4.718 2.357 9.222 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.834 1.225 13.815 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.509 3.746 12.768 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.461 1.866 11.479 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.970 0.978 11.562 1.00 0.00 H new ATOM 537 N HIS A 35 -7.053 1.819 13.586 1.00 0.00 N ATOM 538 CA HIS A 35 -8.507 1.809 13.758 1.00 0.00 C ATOM 539 C HIS A 35 -8.906 2.536 15.039 1.00 0.00 C ATOM 540 O HIS A 35 -10.092 2.661 15.347 1.00 0.00 O ATOM 541 CB HIS A 35 -9.018 0.366 13.813 1.00 0.00 C ATOM 542 CG HIS A 35 -8.671 -0.338 12.530 1.00 0.00 C ATOM 543 ND1 HIS A 35 -9.298 -0.041 11.331 1.00 0.00 N ATOM 544 CD2 HIS A 35 -7.764 -1.329 12.244 1.00 0.00 C ATOM 545 CE1 HIS A 35 -8.765 -0.839 10.385 1.00 0.00 C ATOM 546 NE2 HIS A 35 -7.825 -1.643 10.889 1.00 0.00 N ATOM 0 H HIS A 35 -6.573 1.006 13.972 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.954 2.324 12.907 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.572 -0.157 14.659 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.097 0.357 13.965 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.104 -1.794 12.961 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.062 -0.830 9.347 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.271 -2.338 10.389 1.00 0.00 H new ATOM 554 N ASP A 36 -7.913 3.018 15.780 1.00 0.00 N ATOM 555 CA ASP A 36 -8.186 3.738 17.023 1.00 0.00 C ATOM 556 C ASP A 36 -9.007 4.998 16.744 1.00 0.00 C ATOM 557 O ASP A 36 -9.879 5.365 17.533 1.00 0.00 O ATOM 558 CB ASP A 36 -6.882 4.100 17.758 1.00 0.00 C ATOM 559 CG ASP A 36 -7.206 4.774 19.088 1.00 0.00 C ATOM 560 OD1 ASP A 36 -8.371 5.045 19.324 1.00 0.00 O ATOM 561 OD2 ASP A 36 -6.284 5.009 19.850 1.00 0.00 O1- ATOM 0 H ASP A 36 -6.924 2.926 15.547 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.764 3.078 17.670 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.290 3.201 17.930 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.279 4.765 17.140 1.00 0.00 H new ATOM 566 N LYS A 37 -8.729 5.659 15.621 1.00 0.00 N ATOM 567 CA LYS A 37 -9.457 6.875 15.263 1.00 0.00 C ATOM 568 C LYS A 37 -10.945 6.580 15.073 1.00 0.00 C ATOM 569 O LYS A 37 -11.793 7.404 15.412 1.00 0.00 O ATOM 570 CB LYS A 37 -8.872 7.507 13.990 1.00 0.00 C ATOM 571 CG LYS A 37 -7.483 8.070 14.296 1.00 0.00 C ATOM 572 CD LYS A 37 -6.894 8.698 13.032 1.00 0.00 C ATOM 573 CE LYS A 37 -5.508 9.265 13.341 1.00 0.00 C ATOM 574 NZ LYS A 37 -4.930 9.869 12.107 1.00 0.00 N1+ ATOM 0 H LYS A 37 -8.014 5.377 14.951 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.347 7.585 16.082 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.808 6.762 13.197 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.527 8.300 13.630 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.548 8.816 15.088 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.830 7.276 14.658 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.825 7.951 12.241 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.549 9.489 12.667 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.578 10.016 14.128 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.855 8.475 13.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.987 10.254 12.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.849 9.141 11.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.550 10.634 11.772 1.00 0.00 H new ATOM 588 N LYS A 38 -11.260 5.405 14.531 1.00 0.00 N ATOM 589 CA LYS A 38 -12.657 5.032 14.310 1.00 0.00 C ATOM 590 C LYS A 38 -13.417 4.998 15.639 1.00 0.00 C ATOM 591 O LYS A 38 -14.582 5.384 15.700 1.00 0.00 O ATOM 592 CB LYS A 38 -12.763 3.675 13.586 1.00 0.00 C ATOM 593 CG LYS A 38 -14.236 3.340 13.329 1.00 0.00 C ATOM 594 CD LYS A 38 -14.332 2.011 12.576 1.00 0.00 C ATOM 595 CE LYS A 38 -15.801 1.673 12.320 1.00 0.00 C ATOM 596 NZ LYS A 38 -15.893 0.385 11.577 1.00 0.00 N1+ ATOM 0 H LYS A 38 -10.579 4.704 14.240 1.00 0.00 H new ATOM 0 HA LYS A 38 -13.112 5.787 13.669 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.219 3.712 12.642 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -12.302 2.893 14.190 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.776 3.275 14.274 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.705 4.134 12.748 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.793 2.077 11.631 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.861 1.217 13.156 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -16.338 1.599 13.266 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -16.274 2.470 11.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -16.892 0.155 11.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -15.394 0.472 10.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.457 -0.373 12.140 1.00 0.00 H new ATOM 610 N GLU A 39 -12.754 4.532 16.698 1.00 0.00 N ATOM 611 CA GLU A 39 -13.388 4.453 18.015 1.00 0.00 C ATOM 612 C GLU A 39 -13.754 5.845 18.526 1.00 0.00 C ATOM 613 O GLU A 39 -14.611 5.991 19.397 1.00 0.00 O ATOM 614 CB GLU A 39 -12.449 3.776 19.018 1.00 0.00 C ATOM 615 CG GLU A 39 -12.289 2.299 18.653 1.00 0.00 C ATOM 616 CD GLU A 39 -11.259 1.643 19.566 1.00 0.00 C ATOM 617 OE1 GLU A 39 -10.593 2.365 20.289 1.00 0.00 O ATOM 618 OE2 GLU A 39 -11.150 0.429 19.527 1.00 0.00 O1- ATOM 0 H GLU A 39 -11.788 4.206 16.671 1.00 0.00 H new ATOM 0 HA GLU A 39 -14.298 3.862 17.914 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -11.477 4.270 19.013 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.849 3.871 20.027 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.247 1.787 18.746 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -11.977 2.205 17.613 1.00 0.00 H new ATOM 625 N ALA A 40 -13.093 6.863 17.986 1.00 0.00 N ATOM 626 CA ALA A 40 -13.351 8.243 18.406 1.00 0.00 C ATOM 627 C ALA A 40 -14.806 8.627 18.150 1.00 0.00 C ATOM 628 O ALA A 40 -15.313 9.581 18.735 1.00 0.00 O ATOM 629 CB ALA A 40 -12.430 9.223 17.664 1.00 0.00 C ATOM 0 H ALA A 40 -12.380 6.765 17.263 1.00 0.00 H new ATOM 0 HA ALA A 40 -13.148 8.302 19.475 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -12.641 10.241 17.993 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.390 8.980 17.881 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -12.605 9.145 16.591 1.00 0.00 H new ATOM 635 N GLU A 41 -15.472 7.882 17.272 1.00 0.00 N ATOM 636 CA GLU A 41 -16.871 8.162 16.945 1.00 0.00 C ATOM 637 C GLU A 41 -17.736 8.118 18.202 1.00 0.00 C ATOM 638 O GLU A 41 -18.873 8.592 18.204 1.00 0.00 O ATOM 639 CB GLU A 41 -17.392 7.142 15.926 1.00 0.00 C ATOM 640 CG GLU A 41 -17.459 5.751 16.565 1.00 0.00 C ATOM 641 CD GLU A 41 -17.781 4.707 15.502 1.00 0.00 C ATOM 642 OE1 GLU A 41 -17.920 5.086 14.350 1.00 0.00 O ATOM 643 OE2 GLU A 41 -17.885 3.544 15.855 1.00 0.00 O1- ATOM 0 H GLU A 41 -15.071 7.085 16.777 1.00 0.00 H new ATOM 0 HA GLU A 41 -16.927 9.161 16.514 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.381 7.438 15.575 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -16.738 7.120 15.054 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.508 5.515 17.043 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -18.220 5.736 17.345 1.00 0.00 H new ATOM 650 N ARG A 42 -17.193 7.535 19.264 1.00 0.00 N ATOM 651 CA ARG A 42 -17.925 7.417 20.526 1.00 0.00 C ATOM 652 C ARG A 42 -18.365 8.792 21.039 1.00 0.00 C ATOM 653 O ARG A 42 -19.384 8.905 21.721 1.00 0.00 O ATOM 654 CB ARG A 42 -17.064 6.715 21.591 1.00 0.00 C ATOM 655 CG ARG A 42 -17.875 6.551 22.879 1.00 0.00 C ATOM 656 CD ARG A 42 -17.065 5.738 23.890 1.00 0.00 C ATOM 657 NE ARG A 42 -15.856 6.461 24.269 1.00 0.00 N ATOM 658 CZ ARG A 42 -14.920 5.890 25.018 1.00 0.00 C ATOM 659 NH1 ARG A 42 -13.848 6.559 25.345 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -15.073 4.661 25.429 1.00 0.00 N ATOM 0 H ARG A 42 -16.254 7.138 19.280 1.00 0.00 H new ATOM 0 HA ARG A 42 -18.814 6.816 20.336 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.740 5.740 21.227 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -16.164 7.297 21.788 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -18.120 7.529 23.295 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -18.819 6.050 22.666 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -17.670 5.539 24.775 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -16.800 4.772 23.461 1.00 0.00 H new ATOM 0 HE ARG A 42 -15.727 7.422 23.953 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -13.729 7.520 25.025 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -13.129 6.121 25.920 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.912 4.139 25.175 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.354 4.222 26.004 1.00 0.00 H new ATOM 674 N LYS A 43 -17.592 9.830 20.723 1.00 0.00 N ATOM 675 CA LYS A 43 -17.922 11.182 21.181 1.00 0.00 C ATOM 676 C LYS A 43 -19.311 11.598 20.698 1.00 0.00 C ATOM 677 O LYS A 43 -19.914 12.522 21.244 1.00 0.00 O ATOM 678 CB LYS A 43 -16.875 12.188 20.679 1.00 0.00 C ATOM 679 CG LYS A 43 -16.953 12.324 19.152 1.00 0.00 C ATOM 680 CD LYS A 43 -15.858 13.280 18.674 1.00 0.00 C ATOM 681 CE LYS A 43 -15.933 13.423 17.153 1.00 0.00 C ATOM 682 NZ LYS A 43 -14.869 14.357 16.688 1.00 0.00 N1+ ATOM 0 H LYS A 43 -16.744 9.765 20.160 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.920 11.177 22.271 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -17.041 13.159 21.146 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -15.877 11.860 20.971 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -16.831 11.348 18.682 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -17.933 12.699 18.858 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -15.979 14.254 19.148 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -14.878 12.903 18.966 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -15.809 12.449 16.679 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -16.914 13.798 16.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -14.920 14.454 15.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -15.007 15.288 17.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -13.937 13.981 16.955 1.00 0.00 H new ATOM 696 N ALA A 44 -19.806 10.919 19.670 1.00 0.00 N ATOM 697 CA ALA A 44 -21.125 11.240 19.122 1.00 0.00 C ATOM 698 C ALA A 44 -22.206 11.066 20.187 1.00 0.00 C ATOM 699 O ALA A 44 -23.284 11.653 20.090 1.00 0.00 O ATOM 700 CB ALA A 44 -21.447 10.350 17.912 1.00 0.00 C ATOM 0 H ALA A 44 -19.324 10.152 19.202 1.00 0.00 H new ATOM 0 HA ALA A 44 -21.106 12.281 18.798 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -22.432 10.608 17.523 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -20.698 10.506 17.136 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -21.440 9.304 18.218 1.00 0.00 H new ATOM 706 N LEU A 45 -21.911 10.259 21.201 1.00 0.00 N ATOM 707 CA LEU A 45 -22.868 10.019 22.278 1.00 0.00 C ATOM 708 C LEU A 45 -23.104 11.303 23.071 1.00 0.00 C ATOM 709 O LEU A 45 -24.173 11.498 23.647 1.00 0.00 O ATOM 710 CB LEU A 45 -22.360 8.916 23.218 1.00 0.00 C ATOM 711 CG LEU A 45 -22.299 7.574 22.474 1.00 0.00 C ATOM 712 CD1 LEU A 45 -21.621 6.536 23.375 1.00 0.00 C ATOM 713 CD2 LEU A 45 -23.718 7.094 22.103 1.00 0.00 C ATOM 0 H LEU A 45 -21.025 9.763 21.301 1.00 0.00 H new ATOM 0 HA LEU A 45 -23.808 9.695 21.832 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -21.371 9.176 23.596 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -23.019 8.832 24.082 1.00 0.00 H new ATOM 0 HG LEU A 45 -21.728 7.700 21.554 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -21.573 5.579 22.855 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.612 6.868 23.617 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -22.196 6.421 24.294 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -23.654 6.142 21.577 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -24.308 6.968 23.011 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -24.195 7.833 21.459 1.00 0.00 H new ATOM 725 N GLU A 46 -22.098 12.176 23.096 1.00 0.00 N ATOM 726 CA GLU A 46 -22.215 13.438 23.825 1.00 0.00 C ATOM 727 C GLU A 46 -23.340 14.294 23.241 1.00 0.00 C ATOM 728 O GLU A 46 -24.057 14.970 23.978 1.00 0.00 O ATOM 729 CB GLU A 46 -20.882 14.214 23.813 1.00 0.00 C ATOM 730 CG GLU A 46 -21.028 15.497 24.637 1.00 0.00 C ATOM 731 CD GLU A 46 -19.697 16.236 24.689 1.00 0.00 C ATOM 732 OE1 GLU A 46 -18.745 15.743 24.105 1.00 0.00 O ATOM 733 OE2 GLU A 46 -19.647 17.284 25.312 1.00 0.00 O1- ATOM 0 H GLU A 46 -21.203 12.036 22.626 1.00 0.00 H new ATOM 0 HA GLU A 46 -22.459 13.205 24.862 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -20.085 13.594 24.224 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -20.600 14.458 22.789 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -21.792 16.137 24.196 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -21.359 15.255 25.647 1.00 0.00 H new