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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -8:sc= 1.05 USER MOD Single : A 13 GLN : amide:sc= -2.93! C(o=-2.9!,f=-4.1!) USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= -0.0323 (180deg=-0.518) USER MOD Single : A 17 ASN : amide:sc= -0.341 X(o=-0.34,f=-0.69) USER MOD Single : A 20 HIS : no HD1:sc= -0.0357 X(o=-0.036,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= -0.0176 (180deg=-0.445) USER MOD Single : A 30 SER OG : rot -30:sc= 0.768 USER MOD Single : A 35 HIS : no HD1:sc= -6.88! C(o=-6.9!,f=-6.6!) USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= -0.0442 (180deg=-0.514) USER MOD Single : A 38 LYS NZ :NH3+ 138:sc= -0.13 (180deg=-0.894) USER MOD Single : A 43 LYS NZ :NH3+ 163:sc= 0.697 (180deg=0.62) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 31.527 -11.988 16.696 1.00 0.00 N ATOM 22 CA VAL A 3 32.422 -11.286 17.615 1.00 0.00 C ATOM 23 C VAL A 3 31.729 -11.058 18.961 1.00 0.00 C ATOM 24 O VAL A 3 32.355 -11.164 20.015 1.00 0.00 O ATOM 25 CB VAL A 3 32.901 -9.948 17.014 1.00 0.00 C ATOM 26 CG1 VAL A 3 33.632 -9.132 18.085 1.00 0.00 C ATOM 27 CG2 VAL A 3 33.873 -10.218 15.856 1.00 0.00 C ATOM 0 HA VAL A 3 33.301 -11.910 17.777 1.00 0.00 H new ATOM 0 HB VAL A 3 32.034 -9.395 16.651 1.00 0.00 H new ATOM 0 HG11 VAL A 3 33.969 -8.188 17.656 1.00 0.00 H new ATOM 0 HG12 VAL A 3 32.955 -8.933 18.916 1.00 0.00 H new ATOM 0 HG13 VAL A 3 34.493 -9.694 18.446 1.00 0.00 H new ATOM 0 HG21 VAL A 3 34.209 -9.271 15.434 1.00 0.00 H new ATOM 0 HG22 VAL A 3 34.733 -10.776 16.226 1.00 0.00 H new ATOM 0 HG23 VAL A 3 33.368 -10.799 15.085 1.00 0.00 H new ATOM 37 N GLU A 4 30.438 -10.736 18.918 1.00 0.00 N ATOM 38 CA GLU A 4 29.678 -10.488 20.142 1.00 0.00 C ATOM 39 C GLU A 4 29.680 -11.724 21.044 1.00 0.00 C ATOM 40 O GLU A 4 29.694 -11.602 22.270 1.00 0.00 O ATOM 41 CB GLU A 4 28.231 -10.066 19.818 1.00 0.00 C ATOM 42 CG GLU A 4 27.490 -9.735 21.116 1.00 0.00 C ATOM 43 CD GLU A 4 26.079 -9.250 20.800 1.00 0.00 C ATOM 44 OE1 GLU A 4 25.742 -9.195 19.628 1.00 0.00 O ATOM 45 OE2 GLU A 4 25.357 -8.943 21.733 1.00 0.00 O1- ATOM 0 H GLU A 4 29.900 -10.641 18.057 1.00 0.00 H new ATOM 0 HA GLU A 4 30.163 -9.670 20.674 1.00 0.00 H new ATOM 0 HB2 GLU A 4 28.234 -9.199 19.158 1.00 0.00 H new ATOM 0 HB3 GLU A 4 27.717 -10.868 19.289 1.00 0.00 H new ATOM 0 HG2 GLU A 4 27.446 -10.617 21.755 1.00 0.00 H new ATOM 0 HG3 GLU A 4 28.032 -8.968 21.669 1.00 0.00 H new ATOM 52 N LYS A 5 29.650 -12.912 20.443 1.00 0.00 N ATOM 53 CA LYS A 5 29.631 -14.148 21.222 1.00 0.00 C ATOM 54 C LYS A 5 30.882 -14.273 22.098 1.00 0.00 C ATOM 55 O LYS A 5 30.800 -14.756 23.227 1.00 0.00 O ATOM 56 CB LYS A 5 29.505 -15.373 20.301 1.00 0.00 C ATOM 57 CG LYS A 5 28.107 -15.397 19.681 1.00 0.00 C ATOM 58 CD LYS A 5 27.976 -16.612 18.761 1.00 0.00 C ATOM 59 CE LYS A 5 26.575 -16.638 18.146 1.00 0.00 C ATOM 60 NZ LYS A 5 26.452 -17.818 17.244 1.00 0.00 N1+ ATOM 0 H LYS A 5 29.638 -13.045 19.432 1.00 0.00 H new ATOM 0 HA LYS A 5 28.759 -14.110 21.875 1.00 0.00 H new ATOM 0 HB2 LYS A 5 30.262 -15.333 19.518 1.00 0.00 H new ATOM 0 HB3 LYS A 5 29.680 -16.288 20.867 1.00 0.00 H new ATOM 0 HG2 LYS A 5 27.351 -15.438 20.465 1.00 0.00 H new ATOM 0 HG3 LYS A 5 27.932 -14.481 19.117 1.00 0.00 H new ATOM 0 HD2 LYS A 5 28.729 -16.569 17.974 1.00 0.00 H new ATOM 0 HD3 LYS A 5 28.155 -17.528 19.323 1.00 0.00 H new ATOM 0 HE2 LYS A 5 25.822 -16.687 18.932 1.00 0.00 H new ATOM 0 HE3 LYS A 5 26.394 -15.719 17.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 25.500 -17.837 16.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 27.162 -17.752 16.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 26.608 -18.690 17.789 1.00 0.00 H new ATOM 74 N LEU A 6 32.039 -13.844 21.587 1.00 0.00 N ATOM 75 CA LEU A 6 33.272 -13.934 22.368 1.00 0.00 C ATOM 76 C LEU A 6 33.178 -13.073 23.629 1.00 0.00 C ATOM 77 O LEU A 6 33.683 -13.457 24.684 1.00 0.00 O ATOM 78 CB LEU A 6 34.502 -13.518 21.536 1.00 0.00 C ATOM 79 CG LEU A 6 34.859 -14.625 20.537 1.00 0.00 C ATOM 80 CD1 LEU A 6 33.748 -14.767 19.491 1.00 0.00 C ATOM 81 CD2 LEU A 6 36.173 -14.264 19.838 1.00 0.00 C ATOM 0 H LEU A 6 32.147 -13.440 20.657 1.00 0.00 H new ATOM 0 HA LEU A 6 33.397 -14.977 22.659 1.00 0.00 H new ATOM 0 HB2 LEU A 6 34.294 -12.590 21.004 1.00 0.00 H new ATOM 0 HB3 LEU A 6 35.348 -13.325 22.195 1.00 0.00 H new ATOM 0 HG LEU A 6 34.968 -15.570 21.069 1.00 0.00 H new ATOM 0 HD11 LEU A 6 34.011 -15.556 18.786 1.00 0.00 H new ATOM 0 HD12 LEU A 6 32.811 -15.021 19.987 1.00 0.00 H new ATOM 0 HD13 LEU A 6 33.631 -13.825 18.955 1.00 0.00 H new ATOM 0 HD21 LEU A 6 36.433 -15.047 19.126 1.00 0.00 H new ATOM 0 HD22 LEU A 6 36.056 -13.318 19.310 1.00 0.00 H new ATOM 0 HD23 LEU A 6 36.966 -14.170 20.580 1.00 0.00 H new ATOM 93 N THR A 7 32.534 -11.911 23.521 1.00 0.00 N ATOM 94 CA THR A 7 32.391 -11.018 24.669 1.00 0.00 C ATOM 95 C THR A 7 31.228 -11.460 25.553 1.00 0.00 C ATOM 96 O THR A 7 31.066 -10.973 26.671 1.00 0.00 O ATOM 97 CB THR A 7 32.160 -9.578 24.197 1.00 0.00 C ATOM 98 OG1 THR A 7 30.998 -9.529 23.384 1.00 0.00 O ATOM 99 CG2 THR A 7 33.372 -9.085 23.397 1.00 0.00 C ATOM 0 H THR A 7 32.107 -11.569 22.660 1.00 0.00 H new ATOM 0 HA THR A 7 33.312 -11.062 25.250 1.00 0.00 H new ATOM 0 HB THR A 7 32.025 -8.934 25.066 1.00 0.00 H new ATOM 0 HG1 THR A 7 30.681 -10.440 23.211 1.00 0.00 H new ATOM 0 HG21 THR A 7 33.198 -8.061 23.066 1.00 0.00 H new ATOM 0 HG22 THR A 7 34.261 -9.117 24.027 1.00 0.00 H new ATOM 0 HG23 THR A 7 33.520 -9.727 22.528 1.00 0.00 H new ATOM 107 N ALA A 8 30.422 -12.384 25.042 1.00 0.00 N ATOM 108 CA ALA A 8 29.274 -12.885 25.800 1.00 0.00 C ATOM 109 C ALA A 8 28.403 -11.727 26.280 1.00 0.00 C ATOM 110 O ALA A 8 27.708 -11.838 27.289 1.00 0.00 O ATOM 111 CB ALA A 8 29.759 -13.690 27.007 1.00 0.00 C ATOM 0 H ALA A 8 30.537 -12.799 24.117 1.00 0.00 H new ATOM 0 HA ALA A 8 28.682 -13.526 25.147 1.00 0.00 H new ATOM 0 HB1 ALA A 8 28.900 -14.060 27.567 1.00 0.00 H new ATOM 0 HB2 ALA A 8 30.359 -14.533 26.665 1.00 0.00 H new ATOM 0 HB3 ALA A 8 30.364 -13.052 27.651 1.00 0.00 H new ATOM 117 N ASP A 9 28.442 -10.620 25.546 1.00 0.00 N ATOM 118 CA ASP A 9 27.646 -9.448 25.908 1.00 0.00 C ATOM 119 C ASP A 9 26.154 -9.776 25.857 1.00 0.00 C ATOM 120 O ASP A 9 25.374 -9.269 26.662 1.00 0.00 O ATOM 121 CB ASP A 9 27.961 -8.260 24.984 1.00 0.00 C ATOM 122 CG ASP A 9 29.352 -7.718 25.288 1.00 0.00 C ATOM 123 OD1 ASP A 9 29.898 -8.082 26.317 1.00 0.00 O ATOM 124 OD2 ASP A 9 29.854 -6.945 24.488 1.00 0.00 O1- ATOM 0 H ASP A 9 29.009 -10.508 24.706 1.00 0.00 H new ATOM 0 HA ASP A 9 27.908 -9.166 26.928 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.904 -8.574 23.942 1.00 0.00 H new ATOM 0 HB3 ASP A 9 27.218 -7.475 25.121 1.00 0.00 H new ATOM 129 N ALA A 10 25.761 -10.624 24.907 1.00 0.00 N ATOM 130 CA ALA A 10 24.355 -11.000 24.770 1.00 0.00 C ATOM 131 C ALA A 10 23.855 -11.689 26.039 1.00 0.00 C ATOM 132 O ALA A 10 22.667 -11.628 26.361 1.00 0.00 O ATOM 133 CB ALA A 10 24.145 -11.924 23.560 1.00 0.00 C ATOM 0 H ALA A 10 26.387 -11.059 24.229 1.00 0.00 H new ATOM 0 HA ALA A 10 23.782 -10.086 24.613 1.00 0.00 H new ATOM 0 HB1 ALA A 10 23.090 -12.188 23.482 1.00 0.00 H new ATOM 0 HB2 ALA A 10 24.458 -11.410 22.651 1.00 0.00 H new ATOM 0 HB3 ALA A 10 24.737 -12.830 23.687 1.00 0.00 H new ATOM 139 N GLU A 11 24.762 -12.352 26.753 1.00 0.00 N ATOM 140 CA GLU A 11 24.391 -13.055 27.979 1.00 0.00 C ATOM 141 C GLU A 11 23.991 -12.077 29.082 1.00 0.00 C ATOM 142 O GLU A 11 23.203 -12.418 29.964 1.00 0.00 O ATOM 143 CB GLU A 11 25.554 -13.933 28.463 1.00 0.00 C ATOM 144 CG GLU A 11 25.844 -15.019 27.426 1.00 0.00 C ATOM 145 CD GLU A 11 24.682 -16.005 27.360 1.00 0.00 C ATOM 146 OE1 GLU A 11 23.911 -16.045 28.303 1.00 0.00 O ATOM 147 OE2 GLU A 11 24.583 -16.705 26.365 1.00 0.00 O1- ATOM 0 H GLU A 11 25.750 -12.417 26.507 1.00 0.00 H new ATOM 0 HA GLU A 11 23.531 -13.685 27.752 1.00 0.00 H new ATOM 0 HB2 GLU A 11 26.442 -13.322 28.622 1.00 0.00 H new ATOM 0 HB3 GLU A 11 25.305 -14.389 29.421 1.00 0.00 H new ATOM 0 HG2 GLU A 11 26.002 -14.565 26.448 1.00 0.00 H new ATOM 0 HG3 GLU A 11 26.763 -15.545 27.686 1.00 0.00 H new ATOM 154 N LEU A 12 24.540 -10.863 29.042 1.00 0.00 N ATOM 155 CA LEU A 12 24.221 -9.865 30.063 1.00 0.00 C ATOM 156 C LEU A 12 22.735 -9.495 30.025 1.00 0.00 C ATOM 157 O LEU A 12 22.116 -9.304 31.072 1.00 0.00 O ATOM 158 CB LEU A 12 25.087 -8.598 29.901 1.00 0.00 C ATOM 159 CG LEU A 12 26.550 -8.896 30.278 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.418 -7.696 29.882 1.00 0.00 C ATOM 161 CD2 LEU A 12 26.681 -9.152 31.795 1.00 0.00 C ATOM 0 H LEU A 12 25.197 -10.550 28.327 1.00 0.00 H new ATOM 0 HA LEU A 12 24.445 -10.310 31.032 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.035 -8.243 28.872 1.00 0.00 H new ATOM 0 HB3 LEU A 12 24.697 -7.800 30.533 1.00 0.00 H new ATOM 0 HG LEU A 12 26.880 -9.790 29.749 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.457 -7.896 30.144 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.341 -7.530 28.808 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.074 -6.808 30.412 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.722 -9.361 32.040 1.00 0.00 H new ATOM 0 HD22 LEU A 12 26.349 -8.270 32.343 1.00 0.00 H new ATOM 0 HD23 LEU A 12 26.064 -10.006 32.074 1.00 0.00 H new ATOM 173 N GLN A 13 22.162 -9.403 28.826 1.00 0.00 N ATOM 174 CA GLN A 13 20.746 -9.062 28.698 1.00 0.00 C ATOM 175 C GLN A 13 19.867 -10.157 29.302 1.00 0.00 C ATOM 176 O GLN A 13 18.831 -9.866 29.899 1.00 0.00 O ATOM 177 CB GLN A 13 20.367 -8.817 27.226 1.00 0.00 C ATOM 178 CG GLN A 13 20.968 -7.489 26.758 1.00 0.00 C ATOM 179 CD GLN A 13 22.489 -7.586 26.719 1.00 0.00 C ATOM 180 OE1 GLN A 13 23.035 -8.555 26.197 1.00 0.00 O ATOM 181 NE2 GLN A 13 23.208 -6.634 27.247 1.00 0.00 N ATOM 0 H GLN A 13 22.647 -9.557 27.942 1.00 0.00 H new ATOM 0 HA GLN A 13 20.574 -8.139 29.251 1.00 0.00 H new ATOM 0 HB2 GLN A 13 20.734 -9.634 26.604 1.00 0.00 H new ATOM 0 HB3 GLN A 13 19.283 -8.796 27.117 1.00 0.00 H new ATOM 0 HG2 GLN A 13 20.587 -7.237 25.768 1.00 0.00 H new ATOM 0 HG3 GLN A 13 20.664 -6.687 27.430 1.00 0.00 H new ATOM 0 HE21 GLN A 13 22.752 -5.831 27.680 1.00 0.00 H new ATOM 0 HE22 GLN A 13 24.226 -6.693 27.227 1.00 0.00 H new ATOM 190 N ARG A 14 20.278 -11.415 29.147 1.00 0.00 N ATOM 191 CA ARG A 14 19.500 -12.527 29.688 1.00 0.00 C ATOM 192 C ARG A 14 19.411 -12.428 31.211 1.00 0.00 C ATOM 193 O ARG A 14 18.378 -12.750 31.798 1.00 0.00 O ATOM 194 CB ARG A 14 20.109 -13.877 29.274 1.00 0.00 C ATOM 195 CG ARG A 14 19.913 -14.082 27.771 1.00 0.00 C ATOM 196 CD ARG A 14 20.586 -15.386 27.339 1.00 0.00 C ATOM 197 NE ARG A 14 19.963 -16.522 28.007 1.00 0.00 N ATOM 198 CZ ARG A 14 18.831 -17.052 27.552 1.00 0.00 C ATOM 199 NH1 ARG A 14 18.292 -18.070 28.170 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 18.258 -16.555 26.491 1.00 0.00 N ATOM 0 H ARG A 14 21.132 -11.687 28.659 1.00 0.00 H new ATOM 0 HA ARG A 14 18.493 -12.467 29.275 1.00 0.00 H new ATOM 0 HB2 ARG A 14 21.171 -13.901 29.520 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.635 -14.688 29.828 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.850 -14.114 27.534 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.337 -13.242 27.221 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.507 -15.503 26.258 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.649 -15.352 27.580 1.00 0.00 H new ATOM 0 HE ARG A 14 20.403 -16.917 28.838 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.739 -18.457 29.001 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.424 -18.477 27.822 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.678 -15.760 26.010 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.390 -16.962 26.142 1.00 0.00 H new ATOM 214 N LEU A 15 20.491 -11.978 31.852 1.00 0.00 N ATOM 215 CA LEU A 15 20.498 -11.845 33.307 1.00 0.00 C ATOM 216 C LEU A 15 19.458 -10.815 33.750 1.00 0.00 C ATOM 217 O LEU A 15 18.821 -10.977 34.791 1.00 0.00 O ATOM 218 CB LEU A 15 21.893 -11.446 33.819 1.00 0.00 C ATOM 219 CG LEU A 15 22.883 -12.602 33.610 1.00 0.00 C ATOM 220 CD1 LEU A 15 24.299 -12.105 33.925 1.00 0.00 C ATOM 221 CD2 LEU A 15 22.533 -13.792 34.530 1.00 0.00 C ATOM 0 H LEU A 15 21.360 -11.703 31.393 1.00 0.00 H new ATOM 0 HA LEU A 15 20.243 -12.814 33.737 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.242 -10.558 33.292 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.841 -11.189 34.877 1.00 0.00 H new ATOM 0 HG LEU A 15 22.825 -12.940 32.575 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.011 -12.918 33.780 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.551 -11.279 33.260 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.343 -11.764 34.959 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.246 -14.600 34.367 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.579 -13.473 35.571 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.527 -14.144 34.302 1.00 0.00 H new ATOM 233 N LYS A 16 19.288 -9.755 32.958 1.00 0.00 N ATOM 234 CA LYS A 16 18.319 -8.717 33.292 1.00 0.00 C ATOM 235 C LYS A 16 16.899 -9.273 33.241 1.00 0.00 C ATOM 236 O LYS A 16 15.994 -8.749 33.889 1.00 0.00 O ATOM 237 CB LYS A 16 18.441 -7.534 32.323 1.00 0.00 C ATOM 238 CG LYS A 16 19.777 -6.824 32.550 1.00 0.00 C ATOM 239 CD LYS A 16 19.900 -5.645 31.583 1.00 0.00 C ATOM 240 CE LYS A 16 21.247 -4.950 31.792 1.00 0.00 C ATOM 241 NZ LYS A 16 21.310 -4.392 33.172 1.00 0.00 N1+ ATOM 0 H LYS A 16 19.803 -9.596 32.092 1.00 0.00 H new ATOM 0 HA LYS A 16 18.531 -8.372 34.304 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.374 -7.885 31.293 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.616 -6.838 32.477 1.00 0.00 H new ATOM 0 HG2 LYS A 16 19.843 -6.472 33.579 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.601 -7.521 32.398 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.815 -5.995 30.554 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.086 -4.940 31.748 1.00 0.00 H new ATOM 0 HE2 LYS A 16 22.061 -5.658 31.637 1.00 0.00 H new ATOM 0 HE3 LYS A 16 21.374 -4.153 31.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 22.040 -3.652 33.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 20.387 -3.983 33.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.547 -5.151 33.843 1.00 0.00 H new ATOM 255 N ASN A 17 16.711 -10.336 32.463 1.00 0.00 N ATOM 256 CA ASN A 17 15.389 -10.952 32.336 1.00 0.00 C ATOM 257 C ASN A 17 14.359 -9.916 31.888 1.00 0.00 C ATOM 258 O ASN A 17 13.219 -9.925 32.350 1.00 0.00 O ATOM 259 CB ASN A 17 14.961 -11.543 33.682 1.00 0.00 C ATOM 260 CG ASN A 17 15.995 -12.559 34.156 1.00 0.00 C ATOM 261 OD1 ASN A 17 16.578 -12.398 35.228 1.00 0.00 O ATOM 262 ND2 ASN A 17 16.256 -13.603 33.419 1.00 0.00 N ATOM 0 H ASN A 17 17.446 -10.786 31.917 1.00 0.00 H new ATOM 0 HA ASN A 17 15.445 -11.744 31.589 1.00 0.00 H new ATOM 0 HB2 ASN A 17 14.854 -10.748 34.420 1.00 0.00 H new ATOM 0 HB3 ASN A 17 13.986 -12.021 33.585 1.00 0.00 H new ATOM 0 HD21 ASN A 17 16.944 -14.288 33.731 1.00 0.00 H new ATOM 0 HD22 ASN A 17 15.772 -13.734 32.531 1.00 0.00 H new ATOM 269 N GLU A 18 14.767 -9.025 30.986 1.00 0.00 N ATOM 270 CA GLU A 18 13.859 -7.991 30.490 1.00 0.00 C ATOM 271 C GLU A 18 12.669 -8.625 29.768 1.00 0.00 C ATOM 272 O GLU A 18 11.544 -8.139 29.882 1.00 0.00 O ATOM 273 CB GLU A 18 14.593 -7.002 29.563 1.00 0.00 C ATOM 274 CG GLU A 18 13.624 -5.903 29.119 1.00 0.00 C ATOM 275 CD GLU A 18 14.357 -4.879 28.259 1.00 0.00 C ATOM 276 OE1 GLU A 18 15.546 -5.055 28.049 1.00 0.00 O ATOM 277 OE2 GLU A 18 13.719 -3.934 27.824 1.00 0.00 O1- ATOM 0 H GLU A 18 15.706 -8.997 30.588 1.00 0.00 H new ATOM 0 HA GLU A 18 13.487 -7.431 31.348 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.444 -6.563 30.083 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.988 -7.527 28.693 1.00 0.00 H new ATOM 0 HG2 GLU A 18 12.799 -6.340 28.556 1.00 0.00 H new ATOM 0 HG3 GLU A 18 13.191 -5.414 29.992 1.00 0.00 H new ATOM 284 N ARG A 19 12.917 -9.706 29.027 1.00 0.00 N ATOM 285 CA ARG A 19 11.836 -10.378 28.299 1.00 0.00 C ATOM 286 C ARG A 19 11.297 -9.471 27.195 1.00 0.00 C ATOM 287 O ARG A 19 10.452 -8.611 27.443 1.00 0.00 O ATOM 288 CB ARG A 19 10.702 -10.748 29.274 1.00 0.00 C ATOM 289 CG ARG A 19 9.877 -11.928 28.727 1.00 0.00 C ATOM 290 CD ARG A 19 10.571 -13.264 29.031 1.00 0.00 C ATOM 291 NE ARG A 19 9.688 -14.373 28.691 1.00 0.00 N ATOM 292 CZ ARG A 19 10.076 -15.634 28.847 1.00 0.00 C ATOM 293 NH1 ARG A 19 9.269 -16.610 28.532 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 11.265 -15.897 29.318 1.00 0.00 N ATOM 0 H ARG A 19 13.838 -10.130 28.915 1.00 0.00 H new ATOM 0 HA ARG A 19 12.230 -11.287 27.844 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.122 -11.011 30.245 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.054 -9.886 29.430 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.882 -11.920 29.172 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.745 -11.818 27.651 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.498 -13.339 28.463 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.839 -13.312 30.086 1.00 0.00 H new ATOM 0 HE ARG A 19 8.756 -14.177 28.327 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.339 -16.405 28.166 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.568 -17.578 28.652 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.895 -15.134 29.566 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.563 -16.865 29.438 1.00 0.00 H new ATOM 308 N HIS A 20 11.793 -9.671 25.976 1.00 0.00 N ATOM 309 CA HIS A 20 11.355 -8.865 24.837 1.00 0.00 C ATOM 310 C HIS A 20 10.141 -9.502 24.170 1.00 0.00 C ATOM 311 O HIS A 20 9.565 -8.940 23.239 1.00 0.00 O ATOM 312 CB HIS A 20 12.489 -8.741 23.815 1.00 0.00 C ATOM 313 CG HIS A 20 13.672 -8.070 24.458 1.00 0.00 C ATOM 314 ND1 HIS A 20 13.668 -6.725 24.788 1.00 0.00 N ATOM 315 CD2 HIS A 20 14.903 -8.546 24.836 1.00 0.00 C ATOM 316 CE1 HIS A 20 14.862 -6.438 25.340 1.00 0.00 C ATOM 317 NE2 HIS A 20 15.653 -7.513 25.392 1.00 0.00 N ATOM 0 H HIS A 20 12.493 -10.378 25.752 1.00 0.00 H new ATOM 0 HA HIS A 20 11.083 -7.874 25.201 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.772 -9.728 23.448 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.154 -8.164 22.953 1.00 0.00 H new ATOM 0 HD2 HIS A 20 15.238 -9.566 24.720 1.00 0.00 H new ATOM 0 HE1 HIS A 20 15.145 -5.459 25.697 1.00 0.00 H new ATOM 0 HE2 HIS A 20 16.603 -7.566 25.760 1.00 0.00 H new ATOM 325 N GLU A 21 9.751 -10.676 24.659 1.00 0.00 N ATOM 326 CA GLU A 21 8.592 -11.374 24.107 1.00 0.00 C ATOM 327 C GLU A 21 7.316 -10.567 24.348 1.00 0.00 C ATOM 328 O GLU A 21 6.429 -10.529 23.496 1.00 0.00 O ATOM 329 CB GLU A 21 8.453 -12.789 24.699 1.00 0.00 C ATOM 330 CG GLU A 21 9.584 -13.684 24.182 1.00 0.00 C ATOM 331 CD GLU A 21 9.389 -13.967 22.695 1.00 0.00 C ATOM 332 OE1 GLU A 21 8.290 -13.749 22.212 1.00 0.00 O ATOM 333 OE2 GLU A 21 10.340 -14.396 22.064 1.00 0.00 O1- ATOM 0 H GLU A 21 10.214 -11.160 25.428 1.00 0.00 H new ATOM 0 HA GLU A 21 8.746 -11.475 23.033 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.484 -12.742 25.788 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.487 -13.214 24.425 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.546 -13.198 24.345 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.601 -14.621 24.739 1.00 0.00 H new ATOM 340 N GLU A 22 7.230 -9.914 25.505 1.00 0.00 N ATOM 341 CA GLU A 22 6.056 -9.105 25.826 1.00 0.00 C ATOM 342 C GLU A 22 5.963 -7.912 24.881 1.00 0.00 C ATOM 343 O GLU A 22 4.870 -7.483 24.511 1.00 0.00 O ATOM 344 CB GLU A 22 6.092 -8.620 27.286 1.00 0.00 C ATOM 345 CG GLU A 22 5.918 -9.810 28.231 1.00 0.00 C ATOM 346 CD GLU A 22 4.498 -10.355 28.130 1.00 0.00 C ATOM 347 OE1 GLU A 22 3.647 -9.643 27.620 1.00 0.00 O ATOM 348 OE2 GLU A 22 4.281 -11.475 28.562 1.00 0.00 O1- ATOM 0 H GLU A 22 7.949 -9.928 26.228 1.00 0.00 H new ATOM 0 HA GLU A 22 5.173 -9.732 25.700 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.038 -8.118 27.489 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.301 -7.890 27.456 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.635 -10.592 27.980 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.126 -9.504 29.256 1.00 0.00 H new ATOM 355 N ALA A 23 7.120 -7.377 24.498 1.00 0.00 N ATOM 356 CA ALA A 23 7.156 -6.225 23.598 1.00 0.00 C ATOM 357 C ALA A 23 6.510 -6.567 22.257 1.00 0.00 C ATOM 358 O ALA A 23 5.991 -5.687 21.570 1.00 0.00 O ATOM 359 CB ALA A 23 8.599 -5.747 23.370 1.00 0.00 C ATOM 0 H ALA A 23 8.036 -7.717 24.792 1.00 0.00 H new ATOM 0 HA ALA A 23 6.592 -5.420 24.070 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.596 -4.890 22.697 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.042 -5.459 24.323 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.184 -6.553 22.928 1.00 0.00 H new ATOM 365 N GLU A 24 6.535 -7.847 21.887 1.00 0.00 N ATOM 366 CA GLU A 24 5.935 -8.268 20.623 1.00 0.00 C ATOM 367 C GLU A 24 4.432 -7.999 20.631 1.00 0.00 C ATOM 368 O GLU A 24 3.857 -7.626 19.608 1.00 0.00 O ATOM 369 CB GLU A 24 6.211 -9.755 20.335 1.00 0.00 C ATOM 370 CG GLU A 24 7.688 -9.949 19.981 1.00 0.00 C ATOM 371 CD GLU A 24 8.009 -11.437 19.883 1.00 0.00 C ATOM 372 OE1 GLU A 24 7.188 -12.229 20.313 1.00 0.00 O ATOM 373 OE2 GLU A 24 9.071 -11.762 19.381 1.00 0.00 O1- ATOM 0 H GLU A 24 6.956 -8.598 22.434 1.00 0.00 H new ATOM 0 HA GLU A 24 6.395 -7.683 19.826 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.954 -10.357 21.206 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.582 -10.099 19.513 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.911 -9.457 19.034 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.317 -9.482 20.739 1.00 0.00 H new ATOM 380 N LEU A 25 3.795 -8.182 21.787 1.00 0.00 N ATOM 381 CA LEU A 25 2.358 -7.944 21.899 1.00 0.00 C ATOM 382 C LEU A 25 2.042 -6.475 21.608 1.00 0.00 C ATOM 383 O LEU A 25 1.038 -6.167 20.966 1.00 0.00 O ATOM 384 CB LEU A 25 1.829 -8.357 23.290 1.00 0.00 C ATOM 385 CG LEU A 25 0.317 -8.092 23.390 1.00 0.00 C ATOM 386 CD1 LEU A 25 -0.439 -8.906 22.326 1.00 0.00 C ATOM 387 CD2 LEU A 25 -0.164 -8.499 24.787 1.00 0.00 C ATOM 0 H LEU A 25 4.245 -8.490 22.649 1.00 0.00 H new ATOM 0 HA LEU A 25 1.850 -8.562 21.159 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.032 -9.414 23.464 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.354 -7.800 24.066 1.00 0.00 H new ATOM 0 HG LEU A 25 0.123 -7.033 23.220 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.508 -8.709 22.408 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.092 -8.618 21.333 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.253 -9.969 22.481 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.235 -8.316 24.871 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.037 -9.558 24.947 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.364 -7.913 25.539 1.00 0.00 H new ATOM 399 N GLU A 26 2.901 -5.570 22.078 1.00 0.00 N ATOM 400 CA GLU A 26 2.687 -4.143 21.847 1.00 0.00 C ATOM 401 C GLU A 26 2.709 -3.840 20.348 1.00 0.00 C ATOM 402 O GLU A 26 1.935 -3.012 19.867 1.00 0.00 O ATOM 403 CB GLU A 26 3.738 -3.292 22.589 1.00 0.00 C ATOM 404 CG GLU A 26 3.441 -1.807 22.371 1.00 0.00 C ATOM 405 CD GLU A 26 4.434 -0.958 23.158 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.284 -1.535 23.817 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.331 0.256 23.091 1.00 0.00 O1- ATOM 0 H GLU A 26 3.739 -5.796 22.613 1.00 0.00 H new ATOM 0 HA GLU A 26 1.707 -3.879 22.244 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.723 -3.524 23.654 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.737 -3.531 22.225 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.505 -1.566 21.310 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.423 -1.580 22.689 1.00 0.00 H new ATOM 414 N ARG A 27 3.592 -4.515 19.610 1.00 0.00 N ATOM 415 CA ARG A 27 3.684 -4.298 18.168 1.00 0.00 C ATOM 416 C ARG A 27 2.359 -4.664 17.494 1.00 0.00 C ATOM 417 O ARG A 27 1.931 -3.997 16.553 1.00 0.00 O ATOM 418 CB ARG A 27 4.845 -5.105 17.553 1.00 0.00 C ATOM 419 CG ARG A 27 4.935 -4.812 16.053 1.00 0.00 C ATOM 420 CD ARG A 27 6.132 -5.556 15.458 1.00 0.00 C ATOM 421 NE ARG A 27 5.944 -6.997 15.588 1.00 0.00 N ATOM 422 CZ ARG A 27 5.193 -7.674 14.725 1.00 0.00 C ATOM 423 NH1 ARG A 27 5.043 -8.963 14.861 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 4.606 -7.049 13.741 1.00 0.00 N ATOM 0 H ARG A 27 4.244 -5.206 19.981 1.00 0.00 H new ATOM 0 HA ARG A 27 3.888 -3.241 17.997 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.783 -4.843 18.042 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.687 -6.171 17.717 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.016 -5.123 15.555 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.041 -3.740 15.887 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.249 -5.290 14.407 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.047 -5.254 15.967 1.00 0.00 H new ATOM 0 HE ARG A 27 6.397 -7.494 16.355 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.502 -9.452 15.630 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.467 -9.482 14.199 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.724 -6.041 13.634 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.030 -7.568 13.079 1.00 0.00 H new ATOM 438 N LEU A 28 1.711 -5.722 17.980 1.00 0.00 N ATOM 439 CA LEU A 28 0.435 -6.147 17.406 1.00 0.00 C ATOM 440 C LEU A 28 -0.613 -5.044 17.569 1.00 0.00 C ATOM 441 O LEU A 28 -1.424 -4.817 16.671 1.00 0.00 O ATOM 442 CB LEU A 28 -0.050 -7.467 18.045 1.00 0.00 C ATOM 443 CG LEU A 28 -1.395 -7.894 17.436 1.00 0.00 C ATOM 444 CD1 LEU A 28 -1.248 -8.116 15.921 1.00 0.00 C ATOM 445 CD2 LEU A 28 -1.845 -9.199 18.104 1.00 0.00 C ATOM 0 H LEU A 28 2.042 -6.293 18.758 1.00 0.00 H new ATOM 0 HA LEU A 28 0.582 -6.330 16.342 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.693 -8.249 17.887 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.155 -7.340 19.122 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.134 -7.111 17.603 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.208 -8.418 15.503 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.921 -7.190 15.448 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.510 -8.897 15.738 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.799 -9.514 17.681 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.098 -9.973 17.930 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.959 -9.039 19.176 1.00 0.00 H new ATOM 457 N LYS A 29 -0.598 -4.361 18.713 1.00 0.00 N ATOM 458 CA LYS A 29 -1.563 -3.291 18.957 1.00 0.00 C ATOM 459 C LYS A 29 -1.403 -2.175 17.923 1.00 0.00 C ATOM 460 O LYS A 29 -2.393 -1.607 17.461 1.00 0.00 O ATOM 461 CB LYS A 29 -1.423 -2.730 20.389 1.00 0.00 C ATOM 462 CG LYS A 29 -2.468 -1.633 20.619 1.00 0.00 C ATOM 463 CD LYS A 29 -2.355 -1.120 22.056 1.00 0.00 C ATOM 464 CE LYS A 29 -3.349 0.025 22.271 1.00 0.00 C ATOM 465 NZ LYS A 29 -4.739 -0.482 22.086 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.061 -4.526 19.474 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.563 -3.713 18.858 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.555 -3.530 21.118 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.421 -2.327 20.536 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.314 -0.815 19.915 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.469 -2.025 20.438 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.558 -1.928 22.759 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.340 -0.775 22.251 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.232 0.439 23.272 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.148 0.832 21.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.410 0.175 22.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.950 -0.555 21.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.828 -1.420 22.526 1.00 0.00 H new ATOM 479 N SER A 30 -0.159 -1.858 17.557 1.00 0.00 N ATOM 480 CA SER A 30 0.086 -0.806 16.577 1.00 0.00 C ATOM 481 C SER A 30 -0.521 -1.180 15.227 1.00 0.00 C ATOM 482 O SER A 30 -0.933 -0.311 14.459 1.00 0.00 O ATOM 483 CB SER A 30 1.588 -0.570 16.416 1.00 0.00 C ATOM 484 OG SER A 30 2.194 -1.744 15.895 1.00 0.00 O ATOM 0 H SER A 30 0.681 -2.309 17.920 1.00 0.00 H new ATOM 0 HA SER A 30 -0.384 0.110 16.935 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.766 0.272 15.747 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.033 -0.313 17.378 1.00 0.00 H new ATOM 0 HG SER A 30 1.690 -2.531 16.190 1.00 0.00 H new ATOM 490 N GLU A 31 -0.576 -2.479 14.948 1.00 0.00 N ATOM 491 CA GLU A 31 -1.142 -2.948 13.685 1.00 0.00 C ATOM 492 C GLU A 31 -2.620 -2.568 13.579 1.00 0.00 C ATOM 493 O GLU A 31 -3.096 -2.184 12.510 1.00 0.00 O ATOM 494 CB GLU A 31 -0.973 -4.472 13.531 1.00 0.00 C ATOM 495 CG GLU A 31 -1.540 -4.917 12.175 1.00 0.00 C ATOM 496 CD GLU A 31 -3.059 -5.071 12.249 1.00 0.00 C ATOM 497 OE1 GLU A 31 -3.559 -5.347 13.329 1.00 0.00 O ATOM 498 OE2 GLU A 31 -3.698 -4.915 11.223 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.241 -3.217 15.568 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.597 -2.460 12.877 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.081 -4.740 13.602 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.489 -4.989 14.340 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.280 -4.186 11.409 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.087 -5.863 11.879 1.00 0.00 H new ATOM 505 N ALA A 32 -3.340 -2.677 14.694 1.00 0.00 N ATOM 506 CA ALA A 32 -4.766 -2.343 14.715 1.00 0.00 C ATOM 507 C ALA A 32 -4.987 -0.867 14.365 1.00 0.00 C ATOM 508 O ALA A 32 -5.966 -0.523 13.701 1.00 0.00 O ATOM 509 CB ALA A 32 -5.393 -2.656 16.087 1.00 0.00 C ATOM 0 H ALA A 32 -2.965 -2.991 15.589 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.257 -2.960 13.963 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.452 -2.397 16.071 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.282 -3.718 16.304 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.889 -2.074 16.859 1.00 0.00 H new ATOM 515 N ALA A 33 -4.081 0.007 14.823 1.00 0.00 N ATOM 516 CA ALA A 33 -4.199 1.449 14.558 1.00 0.00 C ATOM 517 C ALA A 33 -3.358 1.860 13.351 1.00 0.00 C ATOM 518 O ALA A 33 -2.979 3.022 13.218 1.00 0.00 O ATOM 519 CB ALA A 33 -3.751 2.249 15.785 1.00 0.00 C ATOM 0 H ALA A 33 -3.264 -0.255 15.375 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.246 1.663 14.342 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.843 3.315 15.578 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -4.379 1.990 16.637 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.712 2.012 16.014 1.00 0.00 H new ATOM 525 N ASP A 34 -3.067 0.903 12.480 1.00 0.00 N ATOM 526 CA ASP A 34 -2.265 1.184 11.290 1.00 0.00 C ATOM 527 C ASP A 34 -3.043 2.061 10.316 1.00 0.00 C ATOM 528 O ASP A 34 -4.192 1.771 9.986 1.00 0.00 O ATOM 529 CB ASP A 34 -1.850 -0.117 10.593 1.00 0.00 C ATOM 530 CG ASP A 34 -0.914 0.194 9.430 1.00 0.00 C ATOM 531 OD1 ASP A 34 -0.770 1.362 9.107 1.00 0.00 O ATOM 532 OD2 ASP A 34 -0.353 -0.738 8.880 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.370 -0.067 12.571 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.367 1.714 11.609 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.354 -0.778 11.303 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.733 -0.643 10.230 1.00 0.00 H new ATOM 537 N HIS A 35 -2.405 3.142 9.877 1.00 0.00 N ATOM 538 CA HIS A 35 -3.030 4.088 8.945 1.00 0.00 C ATOM 539 C HIS A 35 -4.213 4.778 9.611 1.00 0.00 C ATOM 540 O HIS A 35 -4.918 5.568 8.982 1.00 0.00 O ATOM 541 CB HIS A 35 -3.502 3.369 7.675 1.00 0.00 C ATOM 542 CG HIS A 35 -2.395 2.500 7.142 1.00 0.00 C ATOM 543 ND1 HIS A 35 -2.458 1.116 7.182 1.00 0.00 N ATOM 544 CD2 HIS A 35 -1.198 2.804 6.545 1.00 0.00 C ATOM 545 CE1 HIS A 35 -1.329 0.643 6.623 1.00 0.00 C ATOM 546 NE2 HIS A 35 -0.524 1.631 6.219 1.00 0.00 N ATOM 0 H HIS A 35 -1.454 3.389 10.150 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.285 4.834 8.669 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.380 2.762 7.895 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.799 4.099 6.922 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.834 3.803 6.356 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.101 -0.407 6.514 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.387 1.544 5.769 1.00 0.00 H new ATOM 554 N ASP A 36 -4.418 4.487 10.895 1.00 0.00 N ATOM 555 CA ASP A 36 -5.511 5.102 11.649 1.00 0.00 C ATOM 556 C ASP A 36 -5.031 6.394 12.296 1.00 0.00 C ATOM 557 O ASP A 36 -5.826 7.179 12.811 1.00 0.00 O ATOM 558 CB ASP A 36 -6.025 4.147 12.732 1.00 0.00 C ATOM 559 CG ASP A 36 -6.736 2.961 12.086 1.00 0.00 C ATOM 560 OD1 ASP A 36 -7.048 3.052 10.911 1.00 0.00 O ATOM 561 OD2 ASP A 36 -6.960 1.982 12.779 1.00 0.00 O1- ATOM 0 H ASP A 36 -3.847 3.835 11.432 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.326 5.320 10.958 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.194 3.795 13.343 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.709 4.673 13.398 1.00 0.00 H new ATOM 566 N LYS A 37 -3.718 6.605 12.262 1.00 0.00 N ATOM 567 CA LYS A 37 -3.133 7.807 12.847 1.00 0.00 C ATOM 568 C LYS A 37 -3.647 9.056 12.130 1.00 0.00 C ATOM 569 O LYS A 37 -3.868 10.091 12.757 1.00 0.00 O ATOM 570 CB LYS A 37 -1.597 7.753 12.793 1.00 0.00 C ATOM 571 CG LYS A 37 -1.093 6.683 13.764 1.00 0.00 C ATOM 572 CD LYS A 37 0.435 6.627 13.716 1.00 0.00 C ATOM 573 CE LYS A 37 0.939 5.602 14.734 1.00 0.00 C ATOM 574 NZ LYS A 37 0.434 4.249 14.368 1.00 0.00 N1+ ATOM 0 H LYS A 37 -3.045 5.966 11.840 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.436 7.856 13.893 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.265 7.526 11.780 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.178 8.725 13.055 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.427 6.910 14.776 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.511 5.712 13.500 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.768 6.355 12.714 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.853 7.610 13.936 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.029 5.601 14.756 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.600 5.870 15.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.012 3.524 14.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.556 4.154 14.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.494 4.123 13.337 1.00 0.00 H new ATOM 588 N LYS A 38 -3.838 8.955 10.815 1.00 0.00 N ATOM 589 CA LYS A 38 -4.328 10.089 10.040 1.00 0.00 C ATOM 590 C LYS A 38 -5.723 10.498 10.513 1.00 0.00 C ATOM 591 O LYS A 38 -6.050 11.684 10.544 1.00 0.00 O ATOM 592 CB LYS A 38 -4.348 9.761 8.537 1.00 0.00 C ATOM 593 CG LYS A 38 -2.907 9.678 8.022 1.00 0.00 C ATOM 594 CD LYS A 38 -2.869 9.091 6.602 1.00 0.00 C ATOM 595 CE LYS A 38 -3.392 10.109 5.582 1.00 0.00 C ATOM 596 NZ LYS A 38 -2.551 11.339 5.634 1.00 0.00 N1+ ATOM 0 H LYS A 38 -3.663 8.110 10.272 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.647 10.925 10.197 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -4.864 8.816 8.365 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -4.898 10.528 7.992 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.458 10.671 8.022 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.311 9.059 8.693 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.848 8.806 6.348 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.473 8.184 6.561 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.368 9.681 4.580 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.431 10.356 5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.366 11.674 4.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.051 12.079 6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.649 11.123 6.105 1.00 0.00 H new ATOM 610 N GLU A 39 -6.542 9.514 10.884 1.00 0.00 N ATOM 611 CA GLU A 39 -7.895 9.803 11.356 1.00 0.00 C ATOM 612 C GLU A 39 -7.846 10.655 12.626 1.00 0.00 C ATOM 613 O GLU A 39 -8.671 11.548 12.811 1.00 0.00 O ATOM 614 CB GLU A 39 -8.691 8.506 11.603 1.00 0.00 C ATOM 615 CG GLU A 39 -10.119 8.856 12.037 1.00 0.00 C ATOM 616 CD GLU A 39 -10.934 7.580 12.222 1.00 0.00 C ATOM 617 OE1 GLU A 39 -10.379 6.513 12.019 1.00 0.00 O ATOM 618 OE2 GLU A 39 -12.099 7.689 12.565 1.00 0.00 O1- ATOM 0 H GLU A 39 -6.297 8.524 10.868 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.410 10.366 10.577 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.713 7.902 10.696 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.202 7.908 12.372 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -10.097 9.422 12.968 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.590 9.493 11.288 1.00 0.00 H new ATOM 625 N ALA A 40 -6.878 10.377 13.501 1.00 0.00 N ATOM 626 CA ALA A 40 -6.755 11.141 14.742 1.00 0.00 C ATOM 627 C ALA A 40 -6.507 12.617 14.434 1.00 0.00 C ATOM 628 O ALA A 40 -7.016 13.494 15.133 1.00 0.00 O ATOM 629 CB ALA A 40 -5.630 10.585 15.638 1.00 0.00 C ATOM 0 H ALA A 40 -6.181 9.643 13.377 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.694 11.045 15.287 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.567 11.176 16.551 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.846 9.547 15.892 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.681 10.638 15.105 1.00 0.00 H new ATOM 635 N GLU A 41 -5.729 12.891 13.388 1.00 0.00 N ATOM 636 CA GLU A 41 -5.439 14.271 13.011 1.00 0.00 C ATOM 637 C GLU A 41 -6.721 14.992 12.594 1.00 0.00 C ATOM 638 O GLU A 41 -6.883 16.184 12.860 1.00 0.00 O ATOM 639 CB GLU A 41 -4.403 14.324 11.876 1.00 0.00 C ATOM 640 CG GLU A 41 -3.053 13.819 12.392 1.00 0.00 C ATOM 641 CD GLU A 41 -2.469 14.815 13.389 1.00 0.00 C ATOM 642 OE1 GLU A 41 -2.924 15.946 13.402 1.00 0.00 O ATOM 643 OE2 GLU A 41 -1.575 14.429 14.125 1.00 0.00 O1- ATOM 0 H GLU A 41 -5.294 12.185 12.794 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.019 14.778 13.880 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.735 13.712 11.037 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.304 15.345 11.507 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.177 12.846 12.868 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.365 13.681 11.558 1.00 0.00 H new ATOM 650 N ARG A 42 -7.630 14.268 11.941 1.00 0.00 N ATOM 651 CA ARG A 42 -8.888 14.865 11.501 1.00 0.00 C ATOM 652 C ARG A 42 -9.707 15.345 12.706 1.00 0.00 C ATOM 653 O ARG A 42 -10.371 16.379 12.641 1.00 0.00 O ATOM 654 CB ARG A 42 -9.705 13.864 10.665 1.00 0.00 C ATOM 655 CG ARG A 42 -9.007 13.634 9.325 1.00 0.00 C ATOM 656 CD ARG A 42 -9.798 12.616 8.502 1.00 0.00 C ATOM 657 NE ARG A 42 -9.149 12.392 7.216 1.00 0.00 N ATOM 658 CZ ARG A 42 -9.654 11.541 6.330 1.00 0.00 C ATOM 659 NH1 ARG A 42 -9.056 11.359 5.185 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -10.750 10.887 6.604 1.00 0.00 N ATOM 0 H ARG A 42 -7.521 13.281 11.708 1.00 0.00 H new ATOM 0 HA ARG A 42 -8.654 15.725 10.874 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.805 12.921 11.202 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.713 14.246 10.502 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.927 14.574 8.779 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -7.992 13.273 9.490 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -9.873 11.676 9.048 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -10.815 12.976 8.346 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.292 12.898 6.993 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.200 11.870 4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.444 10.705 4.505 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -11.219 11.029 7.499 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -11.138 10.234 5.923 1.00 0.00 H new ATOM 674 N LYS A 43 -9.655 14.583 13.803 1.00 0.00 N ATOM 675 CA LYS A 43 -10.398 14.936 15.017 1.00 0.00 C ATOM 676 C LYS A 43 -9.926 16.277 15.593 1.00 0.00 C ATOM 677 O LYS A 43 -10.732 17.050 16.114 1.00 0.00 O ATOM 678 CB LYS A 43 -10.281 13.814 16.077 1.00 0.00 C ATOM 679 CG LYS A 43 -11.014 14.184 17.384 1.00 0.00 C ATOM 680 CD LYS A 43 -12.527 14.298 17.152 1.00 0.00 C ATOM 681 CE LYS A 43 -13.234 14.424 18.503 1.00 0.00 C ATOM 682 NZ LYS A 43 -14.704 14.543 18.285 1.00 0.00 N1+ ATOM 0 H LYS A 43 -9.110 13.724 13.876 1.00 0.00 H new ATOM 0 HA LYS A 43 -11.447 15.044 14.743 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -10.697 12.890 15.676 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.229 13.624 16.291 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.815 13.428 18.144 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.629 15.129 17.766 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -12.747 15.166 16.530 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.892 13.421 16.617 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -13.017 13.554 19.122 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -12.863 15.297 19.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -15.204 14.341 19.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -14.931 15.508 17.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -15.003 13.863 17.557 1.00 0.00 H new ATOM 696 N ALA A 44 -8.622 16.543 15.519 1.00 0.00 N ATOM 697 CA ALA A 44 -8.076 17.789 16.063 1.00 0.00 C ATOM 698 C ALA A 44 -8.715 19.004 15.397 1.00 0.00 C ATOM 699 O ALA A 44 -8.680 20.109 15.937 1.00 0.00 O ATOM 700 CB ALA A 44 -6.554 17.845 15.870 1.00 0.00 C ATOM 0 H ALA A 44 -7.932 15.924 15.095 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.304 17.809 17.129 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.169 18.778 16.281 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.091 17.003 16.385 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.320 17.793 14.807 1.00 0.00 H new ATOM 706 N LEU A 45 -9.297 18.793 14.223 1.00 0.00 N ATOM 707 CA LEU A 45 -9.942 19.885 13.496 1.00 0.00 C ATOM 708 C LEU A 45 -11.091 20.470 14.320 1.00 0.00 C ATOM 709 O LEU A 45 -11.293 21.683 14.335 1.00 0.00 O ATOM 710 CB LEU A 45 -10.442 19.413 12.112 1.00 0.00 C ATOM 711 CG LEU A 45 -11.126 20.568 11.364 1.00 0.00 C ATOM 712 CD1 LEU A 45 -10.136 21.726 11.150 1.00 0.00 C ATOM 713 CD2 LEU A 45 -11.617 20.054 10.007 1.00 0.00 C ATOM 0 H LEU A 45 -9.337 17.887 13.756 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.202 20.668 13.332 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -9.604 19.037 11.525 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -11.142 18.586 12.234 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.967 20.934 11.953 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -10.634 22.537 10.619 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -9.784 22.087 12.116 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.287 21.375 10.563 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -12.105 20.865 9.466 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.769 19.689 9.427 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.327 19.242 10.161 1.00 0.00 H new ATOM 725 N GLU A 46 -11.840 19.607 15.007 1.00 0.00 N ATOM 726 CA GLU A 46 -12.957 20.073 15.824 1.00 0.00 C ATOM 727 C GLU A 46 -12.454 20.979 16.948 1.00 0.00 C ATOM 728 O GLU A 46 -13.119 21.947 17.316 1.00 0.00 O ATOM 729 CB GLU A 46 -13.748 18.890 16.406 1.00 0.00 C ATOM 730 CG GLU A 46 -14.499 18.179 15.280 1.00 0.00 C ATOM 731 CD GLU A 46 -15.179 16.923 15.817 1.00 0.00 C ATOM 732 OE1 GLU A 46 -14.893 16.555 16.945 1.00 0.00 O ATOM 733 OE2 GLU A 46 -15.974 16.348 15.091 1.00 0.00 O1- ATOM 0 H GLU A 46 -11.696 18.597 15.014 1.00 0.00 H new ATOM 0 HA GLU A 46 -13.627 20.646 15.183 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -13.071 18.195 16.902 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -14.451 19.244 17.160 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -15.243 18.849 14.848 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -13.807 17.914 14.481 1.00 0.00 H new