USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=8 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+ 162:sc= 0 (180deg=-0.135) USER MOD Single : A 7 THR OG1 : rot -18:sc= 0.636 USER MOD Single : A 13 GLN : amide:sc= -0.0435 K(o=-0.043,f=-1.7!) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -0.0679 (180deg=-0.494) USER MOD Single : A 17 ASN : amide:sc= -0.266 K(o=-0.27,f=-1.6!) USER MOD Single : A 20 HIS :FLIP no HE2:sc= -1.2 F(o=-2.5!,f=-1.2) USER MOD Single : A 29 LYS NZ :NH3+ -150:sc= -0.258 (180deg=-1.04) USER MOD Single : A 30 SER OG : rot -49:sc= 0.902 USER MOD Single : A 35 HIS : no HD1:sc= -0.123 K(o=-0.12,f=-0.8) USER MOD Single : A 37 LYS NZ :NH3+ 162:sc= -0.0451 (180deg=-0.508) USER MOD Single : A 38 LYS NZ :NH3+ -163:sc= -0.055 (180deg=-0.429) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 7.421 -26.953 28.921 1.00 0.00 N ATOM 22 CA VAL A 3 7.643 -27.771 30.112 1.00 0.00 C ATOM 23 C VAL A 3 8.240 -26.928 31.239 1.00 0.00 C ATOM 24 O VAL A 3 7.984 -27.177 32.416 1.00 0.00 O ATOM 25 CB VAL A 3 8.578 -28.952 29.797 1.00 0.00 C ATOM 26 CG1 VAL A 3 10.025 -28.462 29.636 1.00 0.00 C ATOM 27 CG2 VAL A 3 8.513 -29.965 30.945 1.00 0.00 C ATOM 0 HA VAL A 3 6.678 -28.163 30.434 1.00 0.00 H new ATOM 0 HB VAL A 3 8.258 -29.419 28.865 1.00 0.00 H new ATOM 0 HG11 VAL A 3 10.673 -29.309 29.414 1.00 0.00 H new ATOM 0 HG12 VAL A 3 10.076 -27.742 28.820 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.353 -27.987 30.560 1.00 0.00 H new ATOM 0 HG21 VAL A 3 9.174 -30.804 30.727 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.829 -29.486 31.872 1.00 0.00 H new ATOM 0 HG23 VAL A 3 7.491 -30.327 31.054 1.00 0.00 H new ATOM 37 N GLU A 4 9.042 -25.934 30.869 1.00 0.00 N ATOM 38 CA GLU A 4 9.671 -25.067 31.861 1.00 0.00 C ATOM 39 C GLU A 4 8.615 -24.280 32.640 1.00 0.00 C ATOM 40 O GLU A 4 8.772 -24.044 33.839 1.00 0.00 O ATOM 41 CB GLU A 4 10.669 -24.104 31.193 1.00 0.00 C ATOM 42 CG GLU A 4 11.850 -24.900 30.634 1.00 0.00 C ATOM 43 CD GLU A 4 12.687 -25.467 31.775 1.00 0.00 C ATOM 44 OE1 GLU A 4 12.540 -24.988 32.887 1.00 0.00 O ATOM 45 OE2 GLU A 4 13.465 -26.373 31.521 1.00 0.00 O1- ATOM 0 H GLU A 4 9.270 -25.710 29.900 1.00 0.00 H new ATOM 0 HA GLU A 4 10.218 -25.699 32.561 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.177 -23.552 30.392 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.022 -23.369 31.917 1.00 0.00 H new ATOM 0 HG2 GLU A 4 11.486 -25.710 30.002 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.466 -24.258 30.005 1.00 0.00 H new ATOM 52 N LYS A 5 7.544 -23.875 31.959 1.00 0.00 N ATOM 53 CA LYS A 5 6.483 -23.113 32.617 1.00 0.00 C ATOM 54 C LYS A 5 5.787 -23.968 33.675 1.00 0.00 C ATOM 55 O LYS A 5 5.248 -23.444 34.649 1.00 0.00 O ATOM 56 CB LYS A 5 5.450 -22.624 31.583 1.00 0.00 C ATOM 57 CG LYS A 5 6.079 -21.560 30.661 1.00 0.00 C ATOM 58 CD LYS A 5 5.986 -20.156 31.294 1.00 0.00 C ATOM 59 CE LYS A 5 4.604 -19.541 31.033 1.00 0.00 C ATOM 60 NZ LYS A 5 4.585 -18.139 31.538 1.00 0.00 N1+ ATOM 0 H LYS A 5 7.388 -24.058 30.968 1.00 0.00 H new ATOM 0 HA LYS A 5 6.936 -22.249 33.102 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.094 -23.465 30.989 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.583 -22.205 32.095 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.123 -21.809 30.472 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.571 -21.563 29.697 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.165 -20.222 32.367 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.762 -19.512 30.880 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.381 -19.558 29.966 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.832 -20.129 31.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.790 -17.625 31.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.474 -18.144 32.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.478 -17.668 31.288 1.00 0.00 H new ATOM 74 N LEU A 6 5.802 -25.284 33.478 1.00 0.00 N ATOM 75 CA LEU A 6 5.164 -26.193 34.429 1.00 0.00 C ATOM 76 C LEU A 6 5.835 -26.096 35.802 1.00 0.00 C ATOM 77 O LEU A 6 5.161 -26.141 36.830 1.00 0.00 O ATOM 78 CB LEU A 6 5.186 -27.647 33.908 1.00 0.00 C ATOM 79 CG LEU A 6 4.519 -28.590 34.921 1.00 0.00 C ATOM 80 CD1 LEU A 6 3.053 -28.183 35.147 1.00 0.00 C ATOM 81 CD2 LEU A 6 4.575 -30.021 34.373 1.00 0.00 C ATOM 0 H LEU A 6 6.243 -25.741 32.680 1.00 0.00 H new ATOM 0 HA LEU A 6 4.122 -25.893 34.536 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.667 -27.705 32.951 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.215 -27.961 33.732 1.00 0.00 H new ATOM 0 HG LEU A 6 5.047 -28.530 35.873 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.594 -28.861 35.867 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.013 -27.164 35.531 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.511 -28.236 34.203 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.105 -30.701 35.083 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.046 -30.067 33.421 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.615 -30.313 34.225 1.00 0.00 H new ATOM 93 N THR A 7 7.164 -25.965 35.819 1.00 0.00 N ATOM 94 CA THR A 7 7.892 -25.866 37.082 1.00 0.00 C ATOM 95 C THR A 7 7.827 -24.446 37.635 1.00 0.00 C ATOM 96 O THR A 7 7.498 -23.502 36.917 1.00 0.00 O ATOM 97 CB THR A 7 9.359 -26.271 36.885 1.00 0.00 C ATOM 98 OG1 THR A 7 9.964 -25.405 35.935 1.00 0.00 O ATOM 99 CG2 THR A 7 9.450 -27.722 36.396 1.00 0.00 C ATOM 0 H THR A 7 7.749 -25.926 34.984 1.00 0.00 H new ATOM 0 HA THR A 7 7.422 -26.544 37.795 1.00 0.00 H new ATOM 0 HB THR A 7 9.881 -26.191 37.838 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.268 -24.951 35.416 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.496 -27.995 36.261 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.995 -28.384 37.133 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.924 -27.820 35.446 1.00 0.00 H new ATOM 107 N ALA A 8 8.145 -24.305 38.919 1.00 0.00 N ATOM 108 CA ALA A 8 8.125 -22.990 39.563 1.00 0.00 C ATOM 109 C ALA A 8 9.352 -22.180 39.159 1.00 0.00 C ATOM 110 O ALA A 8 9.421 -20.975 39.406 1.00 0.00 O ATOM 111 CB ALA A 8 8.090 -23.136 41.090 1.00 0.00 C ATOM 0 H ALA A 8 8.417 -25.075 39.531 1.00 0.00 H new ATOM 0 HA ALA A 8 7.226 -22.468 39.235 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.076 -22.148 41.550 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.195 -23.685 41.383 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.974 -23.679 41.424 1.00 0.00 H new ATOM 117 N ASP A 9 10.317 -22.850 38.542 1.00 0.00 N ATOM 118 CA ASP A 9 11.544 -22.185 38.112 1.00 0.00 C ATOM 119 C ASP A 9 11.235 -21.084 37.096 1.00 0.00 C ATOM 120 O ASP A 9 11.894 -20.045 37.082 1.00 0.00 O ATOM 121 CB ASP A 9 12.536 -23.195 37.512 1.00 0.00 C ATOM 122 CG ASP A 9 13.107 -24.080 38.616 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.933 -23.737 39.774 1.00 0.00 O ATOM 124 OD2 ASP A 9 13.709 -25.089 38.287 1.00 0.00 O1- ATOM 0 H ASP A 9 10.276 -23.847 38.328 1.00 0.00 H new ATOM 0 HA ASP A 9 12.003 -21.731 38.990 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.035 -23.809 36.764 1.00 0.00 H new ATOM 0 HB3 ASP A 9 13.343 -22.667 37.003 1.00 0.00 H new ATOM 129 N ALA A 10 10.237 -21.315 36.244 1.00 0.00 N ATOM 130 CA ALA A 10 9.871 -20.321 35.235 1.00 0.00 C ATOM 131 C ALA A 10 9.430 -19.018 35.898 1.00 0.00 C ATOM 132 O ALA A 10 9.538 -17.946 35.305 1.00 0.00 O ATOM 133 CB ALA A 10 8.752 -20.844 34.322 1.00 0.00 C ATOM 0 H ALA A 10 9.676 -22.166 36.231 1.00 0.00 H new ATOM 0 HA ALA A 10 10.754 -20.129 34.625 1.00 0.00 H new ATOM 0 HB1 ALA A 10 8.501 -20.084 33.582 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.089 -21.747 33.814 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.870 -21.072 34.921 1.00 0.00 H new ATOM 139 N GLU A 11 8.934 -19.114 37.130 1.00 0.00 N ATOM 140 CA GLU A 11 8.487 -17.922 37.849 1.00 0.00 C ATOM 141 C GLU A 11 9.658 -16.961 38.059 1.00 0.00 C ATOM 142 O GLU A 11 9.496 -15.745 37.947 1.00 0.00 O ATOM 143 CB GLU A 11 7.837 -18.289 39.199 1.00 0.00 C ATOM 144 CG GLU A 11 7.335 -17.018 39.888 1.00 0.00 C ATOM 145 CD GLU A 11 6.631 -17.376 41.191 1.00 0.00 C ATOM 146 OE1 GLU A 11 6.561 -18.554 41.501 1.00 0.00 O ATOM 147 OE2 GLU A 11 6.170 -16.466 41.863 1.00 0.00 O1- ATOM 0 H GLU A 11 8.832 -19.989 37.645 1.00 0.00 H new ATOM 0 HA GLU A 11 7.729 -17.427 37.242 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.009 -18.980 39.040 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.560 -18.799 39.836 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.171 -16.349 40.089 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.650 -16.484 39.230 1.00 0.00 H new ATOM 154 N LEU A 12 10.841 -17.504 38.353 1.00 0.00 N ATOM 155 CA LEU A 12 12.020 -16.667 38.557 1.00 0.00 C ATOM 156 C LEU A 12 12.395 -15.955 37.257 1.00 0.00 C ATOM 157 O LEU A 12 12.854 -14.813 37.276 1.00 0.00 O ATOM 158 CB LEU A 12 13.214 -17.493 39.073 1.00 0.00 C ATOM 159 CG LEU A 12 12.959 -17.962 40.517 1.00 0.00 C ATOM 160 CD1 LEU A 12 14.048 -18.964 40.914 1.00 0.00 C ATOM 161 CD2 LEU A 12 12.978 -16.762 41.491 1.00 0.00 C ATOM 0 H LEU A 12 11.005 -18.506 38.454 1.00 0.00 H new ATOM 0 HA LEU A 12 11.774 -15.923 39.314 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.374 -18.356 38.427 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.123 -16.893 39.034 1.00 0.00 H new ATOM 0 HG LEU A 12 11.978 -18.434 40.571 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.876 -19.302 41.936 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.019 -19.819 40.239 1.00 0.00 H new ATOM 0 HD13 LEU A 12 15.025 -18.484 40.850 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.796 -17.114 42.506 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.951 -16.272 41.446 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.201 -16.052 41.209 1.00 0.00 H new ATOM 173 N GLN A 13 12.192 -16.635 36.128 1.00 0.00 N ATOM 174 CA GLN A 13 12.512 -16.049 34.829 1.00 0.00 C ATOM 175 C GLN A 13 11.643 -14.821 34.563 1.00 0.00 C ATOM 176 O GLN A 13 12.101 -13.848 33.963 1.00 0.00 O ATOM 177 CB GLN A 13 12.344 -17.075 33.694 1.00 0.00 C ATOM 178 CG GLN A 13 13.455 -18.128 33.778 1.00 0.00 C ATOM 179 CD GLN A 13 13.174 -19.257 32.792 1.00 0.00 C ATOM 180 OE1 GLN A 13 12.017 -19.537 32.481 1.00 0.00 O ATOM 181 NE2 GLN A 13 14.171 -19.926 32.281 1.00 0.00 N ATOM 0 H GLN A 13 11.812 -17.581 36.087 1.00 0.00 H new ATOM 0 HA GLN A 13 13.557 -15.741 34.855 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.368 -17.556 33.767 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.380 -16.572 32.728 1.00 0.00 H new ATOM 0 HG2 GLN A 13 14.419 -17.671 33.556 1.00 0.00 H new ATOM 0 HG3 GLN A 13 13.516 -18.525 34.791 1.00 0.00 H new ATOM 0 HE21 GLN A 13 15.129 -19.691 32.541 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.992 -20.683 31.622 1.00 0.00 H new ATOM 190 N ARG A 14 10.385 -14.866 35.003 1.00 0.00 N ATOM 191 CA ARG A 14 9.479 -13.741 34.792 1.00 0.00 C ATOM 192 C ARG A 14 10.021 -12.479 35.463 1.00 0.00 C ATOM 193 O ARG A 14 9.897 -11.382 34.918 1.00 0.00 O ATOM 194 CB ARG A 14 8.060 -14.059 35.308 1.00 0.00 C ATOM 195 CG ARG A 14 7.133 -12.876 35.016 1.00 0.00 C ATOM 196 CD ARG A 14 5.710 -13.218 35.461 1.00 0.00 C ATOM 197 NE ARG A 14 4.817 -12.096 35.203 1.00 0.00 N ATOM 198 CZ ARG A 14 3.523 -12.161 35.499 1.00 0.00 C ATOM 199 NH1 ARG A 14 2.745 -11.143 35.252 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 3.032 -13.243 36.037 1.00 0.00 N ATOM 0 H ARG A 14 9.976 -15.657 35.500 1.00 0.00 H new ATOM 0 HA ARG A 14 9.414 -13.564 33.718 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.680 -14.960 34.826 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.087 -14.258 36.379 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.485 -11.987 35.540 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.146 -12.645 33.951 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.358 -14.102 34.929 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.702 -13.461 36.524 1.00 0.00 H new ATOM 0 HE ARG A 14 5.192 -11.244 34.787 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.130 -10.297 34.832 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.752 -11.193 35.479 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.641 -14.038 36.230 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.039 -13.294 36.265 1.00 0.00 H new ATOM 214 N LEU A 15 10.624 -12.629 36.644 1.00 0.00 N ATOM 215 CA LEU A 15 11.170 -11.474 37.351 1.00 0.00 C ATOM 216 C LEU A 15 12.287 -10.828 36.529 1.00 0.00 C ATOM 217 O LEU A 15 12.412 -9.604 36.499 1.00 0.00 O ATOM 218 CB LEU A 15 11.695 -11.875 38.741 1.00 0.00 C ATOM 219 CG LEU A 15 10.523 -12.264 39.656 1.00 0.00 C ATOM 220 CD1 LEU A 15 11.081 -12.868 40.950 1.00 0.00 C ATOM 221 CD2 LEU A 15 9.658 -11.028 39.989 1.00 0.00 C ATOM 0 H LEU A 15 10.744 -13.522 37.122 1.00 0.00 H new ATOM 0 HA LEU A 15 10.367 -10.749 37.487 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.388 -12.711 38.649 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.251 -11.047 39.181 1.00 0.00 H new ATOM 0 HG LEU A 15 9.896 -12.993 39.143 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.257 -13.147 41.606 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.672 -13.753 40.713 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.711 -12.134 41.452 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.834 -11.325 40.638 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.269 -10.282 40.497 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.260 -10.604 39.067 1.00 0.00 H new ATOM 233 N LYS A 16 13.094 -11.649 35.857 1.00 0.00 N ATOM 234 CA LYS A 16 14.185 -11.127 35.039 1.00 0.00 C ATOM 235 C LYS A 16 13.629 -10.288 33.885 1.00 0.00 C ATOM 236 O LYS A 16 14.217 -9.274 33.507 1.00 0.00 O ATOM 237 CB LYS A 16 15.066 -12.267 34.502 1.00 0.00 C ATOM 238 CG LYS A 16 15.847 -12.892 35.659 1.00 0.00 C ATOM 239 CD LYS A 16 16.730 -14.022 35.127 1.00 0.00 C ATOM 240 CE LYS A 16 17.565 -14.600 36.272 1.00 0.00 C ATOM 241 NZ LYS A 16 16.658 -15.192 37.296 1.00 0.00 N1+ ATOM 0 H LYS A 16 13.014 -12.666 35.863 1.00 0.00 H new ATOM 0 HA LYS A 16 14.807 -10.489 35.667 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.448 -13.022 34.016 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.754 -11.885 33.748 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.461 -12.136 36.148 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.158 -13.278 36.411 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.112 -14.803 34.683 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.384 -13.647 34.339 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.247 -15.360 35.892 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.177 -13.818 36.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.194 -15.852 37.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.260 -14.434 37.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.886 -15.703 36.822 1.00 0.00 H new ATOM 255 N ASN A 17 12.493 -10.711 33.334 1.00 0.00 N ATOM 256 CA ASN A 17 11.866 -9.985 32.226 1.00 0.00 C ATOM 257 C ASN A 17 12.825 -9.853 31.042 1.00 0.00 C ATOM 258 O ASN A 17 12.816 -8.842 30.340 1.00 0.00 O ATOM 259 CB ASN A 17 11.448 -8.587 32.701 1.00 0.00 C ATOM 260 CG ASN A 17 10.413 -7.994 31.749 1.00 0.00 C ATOM 261 OD1 ASN A 17 9.583 -8.720 31.204 1.00 0.00 O ATOM 262 ND2 ASN A 17 10.414 -6.710 31.517 1.00 0.00 N ATOM 0 H ASN A 17 11.989 -11.546 33.632 1.00 0.00 H new ATOM 0 HA ASN A 17 10.991 -10.547 31.900 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.035 -8.646 33.708 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.321 -7.936 32.752 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.725 -6.306 30.882 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.103 -6.110 31.970 1.00 0.00 H new ATOM 269 N GLU A 18 13.639 -10.884 30.812 1.00 0.00 N ATOM 270 CA GLU A 18 14.587 -10.874 29.692 1.00 0.00 C ATOM 271 C GLU A 18 13.971 -11.541 28.469 1.00 0.00 C ATOM 272 O GLU A 18 14.578 -11.582 27.400 1.00 0.00 O ATOM 273 CB GLU A 18 15.879 -11.601 30.076 1.00 0.00 C ATOM 274 CG GLU A 18 16.643 -10.770 31.109 1.00 0.00 C ATOM 275 CD GLU A 18 17.813 -11.573 31.667 1.00 0.00 C ATOM 276 OE1 GLU A 18 17.836 -12.775 31.451 1.00 0.00 O ATOM 277 OE2 GLU A 18 18.667 -10.976 32.300 1.00 0.00 O1- ATOM 0 H GLU A 18 13.663 -11.731 31.380 1.00 0.00 H new ATOM 0 HA GLU A 18 14.820 -9.836 29.454 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.648 -12.585 30.484 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.497 -11.759 29.192 1.00 0.00 H new ATOM 0 HG2 GLU A 18 17.009 -9.852 30.650 1.00 0.00 H new ATOM 0 HG3 GLU A 18 15.974 -10.477 31.918 1.00 0.00 H new ATOM 284 N ARG A 19 12.763 -12.068 28.636 1.00 0.00 N ATOM 285 CA ARG A 19 12.072 -12.738 27.537 1.00 0.00 C ATOM 286 C ARG A 19 11.766 -11.751 26.409 1.00 0.00 C ATOM 287 O ARG A 19 11.875 -12.090 25.231 1.00 0.00 O ATOM 288 CB ARG A 19 10.768 -13.365 28.039 1.00 0.00 C ATOM 289 CG ARG A 19 11.091 -14.529 28.979 1.00 0.00 C ATOM 290 CD ARG A 19 9.796 -15.077 29.580 1.00 0.00 C ATOM 291 NE ARG A 19 8.945 -15.626 28.531 1.00 0.00 N ATOM 292 CZ ARG A 19 7.702 -16.020 28.791 1.00 0.00 C ATOM 293 NH1 ARG A 19 6.961 -16.510 27.836 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 7.225 -15.919 30.001 1.00 0.00 N ATOM 0 H ARG A 19 12.244 -12.046 29.514 1.00 0.00 H new ATOM 0 HA ARG A 19 12.724 -13.521 27.151 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.170 -12.618 28.560 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.174 -13.718 27.196 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.612 -15.316 28.434 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.759 -14.194 29.773 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.026 -15.850 30.313 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.268 -14.283 30.108 1.00 0.00 H new ATOM 0 HE ARG A 19 9.309 -15.709 27.582 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.335 -16.591 26.891 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.007 -16.813 28.035 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.806 -15.538 30.748 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.271 -16.221 30.200 1.00 0.00 H new ATOM 308 N HIS A 20 11.372 -10.536 26.787 1.00 0.00 N ATOM 309 CA HIS A 20 11.037 -9.492 25.808 1.00 0.00 C ATOM 310 C HIS A 20 9.857 -9.919 24.934 1.00 0.00 C ATOM 311 O HIS A 20 9.567 -9.285 23.921 1.00 0.00 O ATOM 312 CB HIS A 20 12.243 -9.180 24.912 1.00 0.00 C ATOM 313 CG HIS A 20 13.432 -8.827 25.763 1.00 0.00 C ATOM 314 ND1 HIS A 20 14.653 -9.432 25.929 1.00 0.00 N flip ATOM 315 CD2 HIS A 20 13.455 -7.701 26.569 1.00 0.00 C flip ATOM 316 CE1 HIS A 20 15.423 -8.695 26.822 1.00 0.00 C flip ATOM 317 NE2 HIS A 20 14.655 -7.662 27.179 1.00 0.00 N flip ATOM 0 H HIS A 20 11.276 -10.246 27.760 1.00 0.00 H new ATOM 0 HA HIS A 20 10.761 -8.597 26.365 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.475 -10.042 24.286 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.006 -8.354 24.242 1.00 0.00 H new ATOM 0 HD1 HIS A 20 14.950 -10.292 25.467 1.00 0.00 H new ATOM 0 HD2 HIS A 20 12.656 -6.984 26.687 1.00 0.00 H new ATOM 0 HE1 HIS A 20 16.427 -8.911 27.156 1.00 0.00 H new ATOM 325 N GLU A 21 9.178 -10.993 25.333 1.00 0.00 N ATOM 326 CA GLU A 21 8.027 -11.481 24.568 1.00 0.00 C ATOM 327 C GLU A 21 6.863 -10.490 24.620 1.00 0.00 C ATOM 328 O GLU A 21 6.154 -10.310 23.629 1.00 0.00 O ATOM 329 CB GLU A 21 7.575 -12.867 25.061 1.00 0.00 C ATOM 330 CG GLU A 21 8.619 -13.918 24.669 1.00 0.00 C ATOM 331 CD GLU A 21 8.588 -14.146 23.161 1.00 0.00 C ATOM 332 OE1 GLU A 21 7.632 -13.717 22.537 1.00 0.00 O ATOM 333 OE2 GLU A 21 9.521 -14.745 22.653 1.00 0.00 O1- ATOM 0 H GLU A 21 9.398 -11.536 26.168 1.00 0.00 H new ATOM 0 HA GLU A 21 8.346 -11.576 23.530 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.445 -12.855 26.143 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.608 -13.121 24.627 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.612 -13.588 24.975 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.419 -14.854 25.191 1.00 0.00 H new ATOM 340 N GLU A 22 6.665 -9.848 25.770 1.00 0.00 N ATOM 341 CA GLU A 22 5.577 -8.881 25.912 1.00 0.00 C ATOM 342 C GLU A 22 5.782 -7.706 24.961 1.00 0.00 C ATOM 343 O GLU A 22 4.823 -7.171 24.404 1.00 0.00 O ATOM 344 CB GLU A 22 5.462 -8.374 27.359 1.00 0.00 C ATOM 345 CG GLU A 22 4.936 -9.496 28.253 1.00 0.00 C ATOM 346 CD GLU A 22 4.970 -9.060 29.713 1.00 0.00 C ATOM 347 OE1 GLU A 22 5.578 -8.040 29.993 1.00 0.00 O ATOM 348 OE2 GLU A 22 4.390 -9.754 30.532 1.00 0.00 O1- ATOM 0 H GLU A 22 7.234 -9.977 26.606 1.00 0.00 H new ATOM 0 HA GLU A 22 4.647 -9.389 25.657 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.435 -8.037 27.716 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.792 -7.516 27.402 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.917 -9.753 27.966 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.541 -10.393 28.119 1.00 0.00 H new ATOM 355 N ALA A 23 7.038 -7.308 24.780 1.00 0.00 N ATOM 356 CA ALA A 23 7.347 -6.189 23.889 1.00 0.00 C ATOM 357 C ALA A 23 6.902 -6.498 22.458 1.00 0.00 C ATOM 358 O ALA A 23 6.417 -5.615 21.751 1.00 0.00 O ATOM 359 CB ALA A 23 8.848 -5.845 23.916 1.00 0.00 C ATOM 0 H ALA A 23 7.848 -7.734 25.229 1.00 0.00 H new ATOM 0 HA ALA A 23 6.795 -5.321 24.250 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.042 -5.010 23.243 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.140 -5.570 24.929 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.426 -6.712 23.595 1.00 0.00 H new ATOM 365 N GLU A 24 7.060 -7.751 22.035 1.00 0.00 N ATOM 366 CA GLU A 24 6.656 -8.141 20.685 1.00 0.00 C ATOM 367 C GLU A 24 5.145 -7.997 20.512 1.00 0.00 C ATOM 368 O GLU A 24 4.670 -7.612 19.444 1.00 0.00 O ATOM 369 CB GLU A 24 7.096 -9.582 20.361 1.00 0.00 C ATOM 370 CG GLU A 24 8.618 -9.632 20.190 1.00 0.00 C ATOM 371 CD GLU A 24 9.078 -11.080 20.060 1.00 0.00 C ATOM 372 OE1 GLU A 24 8.283 -11.962 20.343 1.00 0.00 O ATOM 373 OE2 GLU A 24 10.219 -11.287 19.680 1.00 0.00 O1- ATOM 0 H GLU A 24 7.458 -8.503 22.597 1.00 0.00 H new ATOM 0 HA GLU A 24 7.155 -7.471 19.985 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.788 -10.255 21.161 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.607 -9.926 19.450 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.912 -9.067 19.305 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.104 -9.162 21.045 1.00 0.00 H new ATOM 380 N LEU A 25 4.391 -8.305 21.567 1.00 0.00 N ATOM 381 CA LEU A 25 2.932 -8.205 21.513 1.00 0.00 C ATOM 382 C LEU A 25 2.501 -6.759 21.255 1.00 0.00 C ATOM 383 O LEU A 25 1.516 -6.518 20.557 1.00 0.00 O ATOM 384 CB LEU A 25 2.290 -8.740 22.812 1.00 0.00 C ATOM 385 CG LEU A 25 0.758 -8.630 22.739 1.00 0.00 C ATOM 386 CD1 LEU A 25 0.217 -9.454 21.558 1.00 0.00 C ATOM 387 CD2 LEU A 25 0.163 -9.158 24.050 1.00 0.00 C ATOM 0 H LEU A 25 4.762 -8.623 22.462 1.00 0.00 H new ATOM 0 HA LEU A 25 2.582 -8.823 20.686 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.579 -9.780 22.966 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.661 -8.176 23.668 1.00 0.00 H new ATOM 0 HG LEU A 25 0.477 -7.587 22.591 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.869 -9.366 21.520 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.644 -9.080 20.628 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.492 -10.501 21.689 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.924 -9.086 24.011 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.453 -10.200 24.187 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.537 -8.564 24.884 1.00 0.00 H new ATOM 399 N GLU A 26 3.231 -5.804 21.825 1.00 0.00 N ATOM 400 CA GLU A 26 2.892 -4.391 21.649 1.00 0.00 C ATOM 401 C GLU A 26 2.903 -4.005 20.170 1.00 0.00 C ATOM 402 O GLU A 26 2.102 -3.176 19.737 1.00 0.00 O ATOM 403 CB GLU A 26 3.858 -3.486 22.441 1.00 0.00 C ATOM 404 CG GLU A 26 3.369 -2.031 22.381 1.00 0.00 C ATOM 405 CD GLU A 26 3.748 -1.396 21.046 1.00 0.00 C ATOM 406 OE1 GLU A 26 4.733 -1.819 20.463 1.00 0.00 O ATOM 407 OE2 GLU A 26 3.044 -0.492 20.624 1.00 0.00 O1- ATOM 0 H GLU A 26 4.051 -5.977 22.406 1.00 0.00 H new ATOM 0 HA GLU A 26 1.884 -4.244 22.038 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.916 -3.818 23.478 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.863 -3.560 22.026 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.287 -1.999 22.512 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.807 -1.460 23.200 1.00 0.00 H new ATOM 414 N ARG A 27 3.806 -4.601 19.391 1.00 0.00 N ATOM 415 CA ARG A 27 3.882 -4.286 17.964 1.00 0.00 C ATOM 416 C ARG A 27 2.577 -4.658 17.256 1.00 0.00 C ATOM 417 O ARG A 27 2.129 -3.941 16.362 1.00 0.00 O ATOM 418 CB ARG A 27 5.075 -4.994 17.294 1.00 0.00 C ATOM 419 CG ARG A 27 6.388 -4.352 17.759 1.00 0.00 C ATOM 420 CD ARG A 27 7.567 -5.080 17.112 1.00 0.00 C ATOM 421 NE ARG A 27 8.826 -4.464 17.515 1.00 0.00 N ATOM 422 CZ ARG A 27 9.404 -4.764 18.675 1.00 0.00 C ATOM 423 NH1 ARG A 27 10.529 -4.199 19.011 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 8.844 -5.629 19.476 1.00 0.00 N ATOM 0 H ARG A 27 4.483 -5.292 19.715 1.00 0.00 H new ATOM 0 HA ARG A 27 4.035 -3.211 17.873 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.069 -6.054 17.546 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.989 -4.924 16.210 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.405 -3.296 17.488 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.466 -4.404 18.845 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.559 -6.130 17.403 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.471 -5.050 16.027 1.00 0.00 H new ATOM 0 HE ARG A 27 9.273 -3.789 16.894 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.968 -3.525 18.384 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.970 -4.431 19.901 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.965 -6.074 19.212 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.286 -5.860 20.366 1.00 0.00 H new ATOM 438 N LEU A 28 1.964 -5.770 17.660 1.00 0.00 N ATOM 439 CA LEU A 28 0.705 -6.197 17.046 1.00 0.00 C ATOM 440 C LEU A 28 -0.402 -5.182 17.335 1.00 0.00 C ATOM 441 O LEU A 28 -1.279 -4.959 16.501 1.00 0.00 O ATOM 442 CB LEU A 28 0.279 -7.596 17.541 1.00 0.00 C ATOM 443 CG LEU A 28 1.151 -8.686 16.891 1.00 0.00 C ATOM 444 CD1 LEU A 28 0.841 -8.816 15.386 1.00 0.00 C ATOM 445 CD2 LEU A 28 2.634 -8.345 17.085 1.00 0.00 C ATOM 0 H LEU A 28 2.311 -6.384 18.397 1.00 0.00 H new ATOM 0 HA LEU A 28 0.867 -6.254 15.970 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.370 -7.648 18.626 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.770 -7.770 17.301 1.00 0.00 H new ATOM 0 HG LEU A 28 0.927 -9.638 17.372 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.470 -9.592 14.951 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.208 -9.081 15.252 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.041 -7.866 14.890 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.248 -9.118 16.624 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.850 -7.384 16.619 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.858 -8.290 18.150 1.00 0.00 H new ATOM 457 N LYS A 29 -0.360 -4.575 18.519 1.00 0.00 N ATOM 458 CA LYS A 29 -1.373 -3.590 18.899 1.00 0.00 C ATOM 459 C LYS A 29 -1.372 -2.411 17.924 1.00 0.00 C ATOM 460 O LYS A 29 -2.429 -1.863 17.610 1.00 0.00 O ATOM 461 CB LYS A 29 -1.153 -3.096 20.344 1.00 0.00 C ATOM 462 CG LYS A 29 -2.307 -2.167 20.750 1.00 0.00 C ATOM 463 CD LYS A 29 -2.082 -1.616 22.166 1.00 0.00 C ATOM 464 CE LYS A 29 -2.456 -2.665 23.222 1.00 0.00 C ATOM 465 NZ LYS A 29 -3.889 -3.041 23.062 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.356 -4.744 19.226 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.347 -4.077 18.853 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.099 -3.945 21.025 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.203 -2.567 20.418 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.385 -1.343 20.041 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.251 -2.711 20.711 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.038 -1.327 22.287 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.681 -0.717 22.311 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.823 -3.546 23.115 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.283 -2.268 24.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.282 -3.311 23.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.420 -2.231 22.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.966 -3.844 22.405 1.00 0.00 H new ATOM 479 N SER A 30 -0.191 -2.016 17.450 1.00 0.00 N ATOM 480 CA SER A 30 -0.095 -0.896 16.520 1.00 0.00 C ATOM 481 C SER A 30 -0.856 -1.198 15.232 1.00 0.00 C ATOM 482 O SER A 30 -1.271 -0.285 14.519 1.00 0.00 O ATOM 483 CB SER A 30 1.371 -0.610 16.191 1.00 0.00 C ATOM 484 OG SER A 30 1.931 -1.734 15.526 1.00 0.00 O ATOM 0 H SER A 30 0.700 -2.449 17.691 1.00 0.00 H new ATOM 0 HA SER A 30 -0.538 -0.020 16.994 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.448 0.276 15.560 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.926 -0.400 17.105 1.00 0.00 H new ATOM 0 HG SER A 30 1.713 -2.550 16.023 1.00 0.00 H new ATOM 490 N GLU A 31 -1.044 -2.481 14.943 1.00 0.00 N ATOM 491 CA GLU A 31 -1.766 -2.882 13.737 1.00 0.00 C ATOM 492 C GLU A 31 -3.214 -2.383 13.794 1.00 0.00 C ATOM 493 O GLU A 31 -3.785 -1.999 12.774 1.00 0.00 O ATOM 494 CB GLU A 31 -1.740 -4.409 13.548 1.00 0.00 C ATOM 495 CG GLU A 31 -2.431 -4.771 12.229 1.00 0.00 C ATOM 496 CD GLU A 31 -2.351 -6.276 11.997 1.00 0.00 C ATOM 497 OE1 GLU A 31 -1.787 -6.956 12.838 1.00 0.00 O ATOM 498 OE2 GLU A 31 -2.853 -6.725 10.981 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.712 -3.255 15.519 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.264 -2.428 12.882 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.711 -4.768 13.543 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.244 -4.898 14.381 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.473 -4.453 12.255 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.957 -4.241 11.403 1.00 0.00 H new ATOM 505 N ALA A 32 -3.803 -2.402 14.991 1.00 0.00 N ATOM 506 CA ALA A 32 -5.189 -1.960 15.163 1.00 0.00 C ATOM 507 C ALA A 32 -5.344 -0.493 14.778 1.00 0.00 C ATOM 508 O ALA A 32 -6.450 -0.031 14.495 1.00 0.00 O ATOM 509 CB ALA A 32 -5.646 -2.156 16.615 1.00 0.00 C ATOM 0 H ALA A 32 -3.348 -2.715 15.848 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.812 -2.567 14.506 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.678 -1.821 16.720 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.578 -3.212 16.878 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.007 -1.575 17.279 1.00 0.00 H new ATOM 515 N ALA A 33 -4.235 0.239 14.770 1.00 0.00 N ATOM 516 CA ALA A 33 -4.277 1.658 14.419 1.00 0.00 C ATOM 517 C ALA A 33 -4.823 1.843 13.003 1.00 0.00 C ATOM 518 O ALA A 33 -5.504 2.828 12.720 1.00 0.00 O ATOM 519 CB ALA A 33 -2.887 2.307 14.539 1.00 0.00 C ATOM 0 H ALA A 33 -3.307 -0.118 14.999 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.944 2.154 15.124 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.953 3.361 14.271 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.530 2.215 15.565 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.192 1.805 13.866 1.00 0.00 H new ATOM 525 N ASP A 34 -4.526 0.896 12.113 1.00 0.00 N ATOM 526 CA ASP A 34 -5.005 0.989 10.735 1.00 0.00 C ATOM 527 C ASP A 34 -6.535 0.994 10.701 1.00 0.00 C ATOM 528 O ASP A 34 -7.140 1.696 9.891 1.00 0.00 O ATOM 529 CB ASP A 34 -4.455 -0.160 9.870 1.00 0.00 C ATOM 530 CG ASP A 34 -4.901 0.027 8.423 1.00 0.00 C ATOM 531 OD1 ASP A 34 -5.704 0.912 8.180 1.00 0.00 O ATOM 532 OD2 ASP A 34 -4.433 -0.721 7.579 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.965 0.069 12.317 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.639 1.927 10.318 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.367 -0.181 9.925 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.812 -1.117 10.250 1.00 0.00 H new ATOM 537 N HIS A 35 -7.159 0.215 11.585 1.00 0.00 N ATOM 538 CA HIS A 35 -8.620 0.155 11.632 1.00 0.00 C ATOM 539 C HIS A 35 -9.201 1.528 11.974 1.00 0.00 C ATOM 540 O HIS A 35 -10.238 1.919 11.437 1.00 0.00 O ATOM 541 CB HIS A 35 -9.105 -0.900 12.644 1.00 0.00 C ATOM 542 CG HIS A 35 -10.597 -1.047 12.526 1.00 0.00 C ATOM 543 ND1 HIS A 35 -11.477 -0.195 13.174 1.00 0.00 N ATOM 544 CD2 HIS A 35 -11.379 -1.943 11.842 1.00 0.00 C ATOM 545 CE1 HIS A 35 -12.727 -0.593 12.867 1.00 0.00 C ATOM 546 NE2 HIS A 35 -12.723 -1.654 12.059 1.00 0.00 N ATOM 0 H HIS A 35 -6.684 -0.375 12.269 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.974 -0.140 10.644 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.617 -1.856 12.454 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.836 -0.601 13.657 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.008 -2.750 11.228 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -13.623 -0.112 13.231 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.532 -2.148 11.681 1.00 0.00 H new ATOM 554 N ASP A 36 -8.530 2.262 12.863 1.00 0.00 N ATOM 555 CA ASP A 36 -9.006 3.589 13.251 1.00 0.00 C ATOM 556 C ASP A 36 -9.043 4.522 12.039 1.00 0.00 C ATOM 557 O ASP A 36 -9.946 5.348 11.914 1.00 0.00 O ATOM 558 CB ASP A 36 -8.131 4.193 14.365 1.00 0.00 C ATOM 559 CG ASP A 36 -8.713 5.530 14.810 1.00 0.00 C ATOM 560 OD1 ASP A 36 -9.643 5.994 14.171 1.00 0.00 O ATOM 561 OD2 ASP A 36 -8.218 6.074 15.785 1.00 0.00 O1- ATOM 0 H ASP A 36 -7.668 1.966 13.321 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.018 3.479 13.640 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.080 3.508 15.212 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.112 4.331 14.005 1.00 0.00 H new ATOM 566 N LYS A 37 -8.062 4.388 11.147 1.00 0.00 N ATOM 567 CA LYS A 37 -8.010 5.232 9.958 1.00 0.00 C ATOM 568 C LYS A 37 -9.243 5.005 9.082 1.00 0.00 C ATOM 569 O LYS A 37 -9.762 5.944 8.477 1.00 0.00 O ATOM 570 CB LYS A 37 -6.728 4.968 9.151 1.00 0.00 C ATOM 571 CG LYS A 37 -5.521 5.490 9.932 1.00 0.00 C ATOM 572 CD LYS A 37 -4.243 5.231 9.133 1.00 0.00 C ATOM 573 CE LYS A 37 -3.043 5.807 9.886 1.00 0.00 C ATOM 574 NZ LYS A 37 -2.895 5.108 11.195 1.00 0.00 N1+ ATOM 0 H LYS A 37 -7.302 3.712 11.224 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.001 6.272 10.285 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.618 3.900 8.961 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.788 5.460 8.180 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.633 6.557 10.123 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.462 4.997 10.902 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.109 4.160 8.979 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.320 5.688 8.146 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.136 5.687 9.293 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.180 6.876 10.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.937 5.267 11.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.594 5.481 11.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.051 4.088 11.064 1.00 0.00 H new ATOM 588 N LYS A 38 -9.713 3.760 9.016 1.00 0.00 N ATOM 589 CA LYS A 38 -10.888 3.445 8.206 1.00 0.00 C ATOM 590 C LYS A 38 -12.107 4.221 8.708 1.00 0.00 C ATOM 591 O LYS A 38 -12.922 4.686 7.911 1.00 0.00 O ATOM 592 CB LYS A 38 -11.172 1.928 8.198 1.00 0.00 C ATOM 593 CG LYS A 38 -12.382 1.636 7.305 1.00 0.00 C ATOM 594 CD LYS A 38 -12.628 0.127 7.256 1.00 0.00 C ATOM 595 CE LYS A 38 -13.821 -0.167 6.346 1.00 0.00 C ATOM 596 NZ LYS A 38 -15.051 0.447 6.923 1.00 0.00 N1+ ATOM 0 H LYS A 38 -9.305 2.964 9.506 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.681 3.749 7.180 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.299 1.386 7.833 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.363 1.578 9.213 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -13.264 2.147 7.691 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.206 2.019 6.300 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.740 -0.385 6.886 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.820 -0.253 8.259 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.637 0.231 5.348 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.955 -1.244 6.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -15.891 0.021 6.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -15.075 0.279 7.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.046 1.471 6.740 1.00 0.00 H new ATOM 610 N GLU A 39 -12.232 4.361 10.028 1.00 0.00 N ATOM 611 CA GLU A 39 -13.365 5.088 10.598 1.00 0.00 C ATOM 612 C GLU A 39 -13.349 6.547 10.139 1.00 0.00 C ATOM 613 O GLU A 39 -14.400 7.129 9.873 1.00 0.00 O ATOM 614 CB GLU A 39 -13.365 5.006 12.138 1.00 0.00 C ATOM 615 CG GLU A 39 -14.598 5.727 12.689 1.00 0.00 C ATOM 616 CD GLU A 39 -14.646 5.588 14.207 1.00 0.00 C ATOM 617 OE1 GLU A 39 -13.755 4.960 14.754 1.00 0.00 O ATOM 618 OE2 GLU A 39 -15.575 6.112 14.800 1.00 0.00 O1- ATOM 0 H GLU A 39 -11.574 3.987 10.712 1.00 0.00 H new ATOM 0 HA GLU A 39 -14.280 4.618 10.238 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -13.368 3.964 12.457 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.457 5.459 12.537 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.567 6.781 12.412 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -15.502 5.308 12.248 1.00 0.00 H new ATOM 625 N ALA A 40 -12.155 7.136 10.043 1.00 0.00 N ATOM 626 CA ALA A 40 -12.043 8.529 9.611 1.00 0.00 C ATOM 627 C ALA A 40 -12.600 8.696 8.198 1.00 0.00 C ATOM 628 O ALA A 40 -13.221 9.713 7.886 1.00 0.00 O ATOM 629 CB ALA A 40 -10.585 9.022 9.671 1.00 0.00 C ATOM 0 H ALA A 40 -11.268 6.680 10.254 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.631 9.137 10.298 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -10.538 10.061 9.343 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.218 8.948 10.694 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.966 8.407 9.018 1.00 0.00 H new ATOM 635 N GLU A 41 -12.380 7.697 7.342 1.00 0.00 N ATOM 636 CA GLU A 41 -12.875 7.765 5.969 1.00 0.00 C ATOM 637 C GLU A 41 -14.402 7.827 5.953 1.00 0.00 C ATOM 638 O GLU A 41 -14.990 8.506 5.112 1.00 0.00 O ATOM 639 CB GLU A 41 -12.382 6.561 5.148 1.00 0.00 C ATOM 640 CG GLU A 41 -10.876 6.689 4.913 1.00 0.00 C ATOM 641 CD GLU A 41 -10.345 5.431 4.236 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.081 4.460 4.173 1.00 0.00 O ATOM 643 OE2 GLU A 41 -9.210 5.455 3.791 1.00 0.00 O1- ATOM 0 H GLU A 41 -11.870 6.844 7.571 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.483 8.674 5.513 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -12.601 5.633 5.676 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -12.908 6.517 4.194 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -10.669 7.561 4.292 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.363 6.845 5.862 1.00 0.00 H new ATOM 650 N ARG A 42 -15.043 7.117 6.882 1.00 0.00 N ATOM 651 CA ARG A 42 -16.502 7.114 6.948 1.00 0.00 C ATOM 652 C ARG A 42 -17.032 8.528 7.209 1.00 0.00 C ATOM 653 O ARG A 42 -18.064 8.919 6.664 1.00 0.00 O ATOM 654 CB ARG A 42 -17.009 6.140 8.032 1.00 0.00 C ATOM 655 CG ARG A 42 -18.542 6.128 8.032 1.00 0.00 C ATOM 656 CD ARG A 42 -19.041 5.102 9.050 1.00 0.00 C ATOM 657 NE ARG A 42 -20.500 5.069 9.058 1.00 0.00 N ATOM 658 CZ ARG A 42 -21.206 5.948 9.765 1.00 0.00 C ATOM 659 NH1 ARG A 42 -22.510 5.897 9.753 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -20.595 6.859 10.470 1.00 0.00 N ATOM 0 H ARG A 42 -14.582 6.545 7.589 1.00 0.00 H new ATOM 0 HA ARG A 42 -16.880 6.772 5.984 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.627 5.137 7.842 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -16.637 6.443 9.011 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -18.925 7.118 8.280 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -18.915 5.882 7.038 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -18.649 4.115 8.805 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -18.670 5.354 10.043 1.00 0.00 H new ATOM 0 HE ARG A 42 -20.988 4.359 8.512 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -22.987 5.184 9.202 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -23.052 6.570 10.295 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -19.576 6.898 10.480 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -21.136 7.533 11.012 1.00 0.00 H new ATOM 674 N LYS A 43 -16.326 9.288 8.048 1.00 0.00 N ATOM 675 CA LYS A 43 -16.747 10.650 8.373 1.00 0.00 C ATOM 676 C LYS A 43 -16.622 11.569 7.160 1.00 0.00 C ATOM 677 O LYS A 43 -17.289 12.601 7.082 1.00 0.00 O ATOM 678 CB LYS A 43 -15.901 11.211 9.522 1.00 0.00 C ATOM 679 CG LYS A 43 -16.210 10.439 10.806 1.00 0.00 C ATOM 680 CD LYS A 43 -15.366 10.996 11.955 1.00 0.00 C ATOM 681 CE LYS A 43 -15.679 10.226 13.238 1.00 0.00 C ATOM 682 NZ LYS A 43 -14.851 10.763 14.355 1.00 0.00 N1+ ATOM 0 H LYS A 43 -15.468 8.987 8.510 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.793 10.609 8.676 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -14.841 11.129 9.281 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -16.115 12.271 9.662 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -17.270 10.522 11.046 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -15.997 9.379 10.665 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -14.306 10.910 11.716 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -15.577 12.056 12.094 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -16.738 10.317 13.480 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -15.474 9.165 13.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -15.064 10.239 15.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.843 10.654 14.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -15.068 11.771 14.494 1.00 0.00 H new ATOM 696 N ALA A 44 -15.760 11.197 6.218 1.00 0.00 N ATOM 697 CA ALA A 44 -15.557 12.014 5.020 1.00 0.00 C ATOM 698 C ALA A 44 -16.855 12.140 4.225 1.00 0.00 C ATOM 699 O ALA A 44 -17.048 13.109 3.493 1.00 0.00 O ATOM 700 CB ALA A 44 -14.458 11.419 4.125 1.00 0.00 C ATOM 0 H ALA A 44 -15.197 10.348 6.257 1.00 0.00 H new ATOM 0 HA ALA A 44 -15.243 13.005 5.347 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -14.328 12.046 3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.521 11.375 4.680 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -14.744 10.414 3.817 1.00 0.00 H new ATOM 706 N LEU A 45 -17.740 11.159 4.370 1.00 0.00 N ATOM 707 CA LEU A 45 -19.014 11.179 3.657 1.00 0.00 C ATOM 708 C LEU A 45 -19.945 12.227 4.260 1.00 0.00 C ATOM 709 O LEU A 45 -20.923 12.636 3.632 1.00 0.00 O ATOM 710 CB LEU A 45 -19.684 9.802 3.733 1.00 0.00 C ATOM 711 CG LEU A 45 -18.785 8.740 3.082 1.00 0.00 C ATOM 712 CD1 LEU A 45 -19.435 7.363 3.253 1.00 0.00 C ATOM 713 CD2 LEU A 45 -18.604 9.044 1.582 1.00 0.00 C ATOM 0 H LEU A 45 -17.601 10.346 4.970 1.00 0.00 H new ATOM 0 HA LEU A 45 -18.819 11.430 2.614 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.875 9.539 4.773 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -20.650 9.831 3.229 1.00 0.00 H new ATOM 0 HG LEU A 45 -17.807 8.751 3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -18.803 6.603 2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -19.551 7.145 4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.413 7.360 2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -17.965 8.285 1.131 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.576 9.039 1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -18.142 10.024 1.463 1.00 0.00 H new ATOM 725 N GLU A 46 -19.638 12.650 5.480 1.00 0.00 N ATOM 726 CA GLU A 46 -20.461 13.646 6.164 1.00 0.00 C ATOM 727 C GLU A 46 -20.481 14.963 5.381 1.00 0.00 C ATOM 728 O GLU A 46 -21.514 15.629 5.313 1.00 0.00 O ATOM 729 CB GLU A 46 -19.961 13.874 7.608 1.00 0.00 C ATOM 730 CG GLU A 46 -20.849 14.901 8.319 1.00 0.00 C ATOM 731 CD GLU A 46 -22.279 14.379 8.427 1.00 0.00 C ATOM 732 OE1 GLU A 46 -22.458 13.174 8.339 1.00 0.00 O ATOM 733 OE2 GLU A 46 -23.174 15.190 8.596 1.00 0.00 O1- ATOM 0 H GLU A 46 -18.833 12.324 6.014 1.00 0.00 H new ATOM 0 HA GLU A 46 -21.481 13.266 6.216 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -19.970 12.932 8.157 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -18.929 14.224 7.592 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -20.454 15.107 9.314 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -20.839 15.843 7.770 1.00 0.00 H new