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 Set 1.1: A 35 HIS :FLIP no HD1:sc= -1.31 F(o=-2.4!,f=-1.5) USER MOD Set 1.2: A 38 LYS NZ :NH3+ -108:sc= -0.197 (180deg=-0.448) USER MOD Single : A 5 LYS NZ :NH3+ -135:sc= -0.0327 (180deg=-0.506) USER MOD Single : A 7 THR OG1 : rot -65:sc= 0.785 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -3.74! C(o=-3.7!,f=-19!) USER MOD Single : A 20 HIS : no HE2:sc= -4.49! C(o=-4.5!,f=-4.7!) USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= -0.0297 (180deg=-0.486) USER MOD Single : A 30 SER OG : rot -48:sc= 0.832 USER MOD Single : A 37 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 27.088 -9.835 48.028 1.00 0.00 N ATOM 22 CA VAL A 3 26.991 -11.283 47.870 1.00 0.00 C ATOM 23 C VAL A 3 26.124 -11.633 46.657 1.00 0.00 C ATOM 24 O VAL A 3 26.442 -12.557 45.909 1.00 0.00 O ATOM 25 CB VAL A 3 26.434 -11.946 49.150 1.00 0.00 C ATOM 26 CG1 VAL A 3 26.114 -13.419 48.872 1.00 0.00 C ATOM 27 CG2 VAL A 3 27.486 -11.876 50.265 1.00 0.00 C ATOM 0 HA VAL A 3 27.995 -11.673 47.701 1.00 0.00 H new ATOM 0 HB VAL A 3 25.529 -11.420 49.456 1.00 0.00 H new ATOM 0 HG11 VAL A 3 25.722 -13.883 49.777 1.00 0.00 H new ATOM 0 HG12 VAL A 3 25.370 -13.486 48.078 1.00 0.00 H new ATOM 0 HG13 VAL A 3 27.022 -13.937 48.563 1.00 0.00 H new ATOM 0 HG21 VAL A 3 27.092 -12.344 51.167 1.00 0.00 H new ATOM 0 HG22 VAL A 3 28.387 -12.401 49.948 1.00 0.00 H new ATOM 0 HG23 VAL A 3 27.727 -10.834 50.473 1.00 0.00 H new ATOM 37 N GLU A 4 25.033 -10.894 46.463 1.00 0.00 N ATOM 38 CA GLU A 4 24.143 -11.152 45.331 1.00 0.00 C ATOM 39 C GLU A 4 23.711 -12.616 45.314 1.00 0.00 C ATOM 40 O GLU A 4 23.505 -13.199 44.251 1.00 0.00 O ATOM 41 CB GLU A 4 24.861 -10.818 44.022 1.00 0.00 C ATOM 42 CG GLU A 4 25.149 -9.315 43.967 1.00 0.00 C ATOM 43 CD GLU A 4 25.891 -8.974 42.680 1.00 0.00 C ATOM 44 OE1 GLU A 4 26.242 -9.894 41.960 1.00 0.00 O ATOM 45 OE2 GLU A 4 26.096 -7.797 42.433 1.00 0.00 O1- ATOM 0 H GLU A 4 24.746 -10.122 47.065 1.00 0.00 H new ATOM 0 HA GLU A 4 23.258 -10.524 45.434 1.00 0.00 H new ATOM 0 HB2 GLU A 4 25.792 -11.380 43.952 1.00 0.00 H new ATOM 0 HB3 GLU A 4 24.246 -11.113 43.172 1.00 0.00 H new ATOM 0 HG2 GLU A 4 24.215 -8.755 44.017 1.00 0.00 H new ATOM 0 HG3 GLU A 4 25.745 -9.019 44.830 1.00 0.00 H new ATOM 52 N LYS A 5 23.572 -13.205 46.501 1.00 0.00 N ATOM 53 CA LYS A 5 23.156 -14.605 46.604 1.00 0.00 C ATOM 54 C LYS A 5 24.074 -15.504 45.775 1.00 0.00 C ATOM 55 O LYS A 5 23.612 -16.459 45.150 1.00 0.00 O ATOM 56 CB LYS A 5 21.717 -14.750 46.105 1.00 0.00 C ATOM 57 CG LYS A 5 20.782 -13.932 46.998 1.00 0.00 C ATOM 58 CD LYS A 5 19.342 -14.081 46.504 1.00 0.00 C ATOM 59 CE LYS A 5 18.412 -13.225 47.368 1.00 0.00 C ATOM 60 NZ LYS A 5 18.452 -13.716 48.775 1.00 0.00 N1+ ATOM 0 H LYS A 5 23.739 -12.743 47.395 1.00 0.00 H new ATOM 0 HA LYS A 5 23.218 -14.909 47.649 1.00 0.00 H new ATOM 0 HB2 LYS A 5 21.643 -14.408 45.073 1.00 0.00 H new ATOM 0 HB3 LYS A 5 21.421 -15.799 46.115 1.00 0.00 H new ATOM 0 HG2 LYS A 5 20.860 -14.271 48.031 1.00 0.00 H new ATOM 0 HG3 LYS A 5 21.075 -12.882 46.984 1.00 0.00 H new ATOM 0 HD2 LYS A 5 19.271 -13.774 45.461 1.00 0.00 H new ATOM 0 HD3 LYS A 5 19.037 -15.127 46.550 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.719 -12.180 47.327 1.00 0.00 H new ATOM 0 HE3 LYS A 5 17.393 -13.273 46.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 17.484 -13.772 49.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 18.888 -14.660 48.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.012 -13.060 49.356 1.00 0.00 H new ATOM 74 N LEU A 6 25.370 -15.190 45.767 1.00 0.00 N ATOM 75 CA LEU A 6 26.338 -15.982 45.001 1.00 0.00 C ATOM 76 C LEU A 6 25.963 -15.989 43.522 1.00 0.00 C ATOM 77 O LEU A 6 26.264 -16.941 42.802 1.00 0.00 O ATOM 78 CB LEU A 6 26.383 -17.431 45.511 1.00 0.00 C ATOM 79 CG LEU A 6 26.685 -17.470 47.017 1.00 0.00 C ATOM 80 CD1 LEU A 6 26.713 -18.928 47.483 1.00 0.00 C ATOM 81 CD2 LEU A 6 28.046 -16.813 47.298 1.00 0.00 C ATOM 0 H LEU A 6 25.772 -14.403 46.275 1.00 0.00 H new ATOM 0 HA LEU A 6 27.319 -15.526 45.130 1.00 0.00 H new ATOM 0 HB2 LEU A 6 25.429 -17.920 45.314 1.00 0.00 H new ATOM 0 HB3 LEU A 6 27.146 -17.989 44.968 1.00 0.00 H new ATOM 0 HG LEU A 6 25.911 -16.923 47.556 1.00 0.00 H new ATOM 0 HD11 LEU A 6 26.927 -18.965 48.551 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.745 -19.390 47.291 1.00 0.00 H new ATOM 0 HD13 LEU A 6 27.487 -19.469 46.939 1.00 0.00 H new ATOM 0 HD21 LEU A 6 28.252 -16.845 48.368 1.00 0.00 H new ATOM 0 HD22 LEU A 6 28.828 -17.351 46.762 1.00 0.00 H new ATOM 0 HD23 LEU A 6 28.025 -15.776 46.964 1.00 0.00 H new ATOM 93 N THR A 7 25.305 -14.923 43.074 1.00 0.00 N ATOM 94 CA THR A 7 24.894 -14.822 41.671 1.00 0.00 C ATOM 95 C THR A 7 23.975 -15.979 41.299 1.00 0.00 C ATOM 96 O THR A 7 23.590 -16.131 40.139 1.00 0.00 O ATOM 97 CB THR A 7 26.127 -14.833 40.762 1.00 0.00 C ATOM 98 OG1 THR A 7 26.579 -16.170 40.594 1.00 0.00 O ATOM 99 CG2 THR A 7 27.238 -13.989 41.390 1.00 0.00 C ATOM 0 H THR A 7 25.046 -14.124 43.652 1.00 0.00 H new ATOM 0 HA THR A 7 24.353 -13.885 41.537 1.00 0.00 H new ATOM 0 HB THR A 7 25.865 -14.414 39.791 1.00 0.00 H new ATOM 0 HG1 THR A 7 26.892 -16.520 41.454 1.00 0.00 H new ATOM 0 HG21 THR A 7 28.114 -13.999 40.741 1.00 0.00 H new ATOM 0 HG22 THR A 7 26.890 -12.964 41.514 1.00 0.00 H new ATOM 0 HG23 THR A 7 27.503 -14.402 42.363 1.00 0.00 H new ATOM 107 N ALA A 8 23.626 -16.793 42.290 1.00 0.00 N ATOM 108 CA ALA A 8 22.745 -17.937 42.050 1.00 0.00 C ATOM 109 C ALA A 8 21.371 -17.461 41.583 1.00 0.00 C ATOM 110 O ALA A 8 20.643 -18.198 40.919 1.00 0.00 O ATOM 111 CB ALA A 8 22.593 -18.790 43.319 1.00 0.00 C ATOM 0 H ALA A 8 23.934 -16.687 43.257 1.00 0.00 H new ATOM 0 HA ALA A 8 23.197 -18.550 41.270 1.00 0.00 H new ATOM 0 HB1 ALA A 8 21.934 -19.633 43.114 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.571 -19.160 43.628 1.00 0.00 H new ATOM 0 HB3 ALA A 8 22.167 -18.182 44.117 1.00 0.00 H new ATOM 117 N ASP A 9 21.023 -16.224 41.934 1.00 0.00 N ATOM 118 CA ASP A 9 19.733 -15.655 41.548 1.00 0.00 C ATOM 119 C ASP A 9 19.835 -14.979 40.184 1.00 0.00 C ATOM 120 O ASP A 9 18.900 -14.312 39.737 1.00 0.00 O ATOM 121 CB ASP A 9 19.279 -14.636 42.596 1.00 0.00 C ATOM 122 CG ASP A 9 20.240 -13.452 42.627 1.00 0.00 C ATOM 123 OD1 ASP A 9 21.175 -13.451 41.845 1.00 0.00 O ATOM 124 OD2 ASP A 9 20.023 -12.563 43.435 1.00 0.00 O1- ATOM 0 H ASP A 9 21.613 -15.599 42.483 1.00 0.00 H new ATOM 0 HA ASP A 9 19.002 -16.461 41.487 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.271 -14.290 42.366 1.00 0.00 H new ATOM 0 HB3 ASP A 9 19.238 -15.107 43.578 1.00 0.00 H new ATOM 129 N ALA A 10 20.976 -15.159 39.528 1.00 0.00 N ATOM 130 CA ALA A 10 21.195 -14.564 38.209 1.00 0.00 C ATOM 131 C ALA A 10 20.165 -15.086 37.204 1.00 0.00 C ATOM 132 O ALA A 10 19.740 -14.354 36.310 1.00 0.00 O ATOM 133 CB ALA A 10 22.621 -14.841 37.701 1.00 0.00 C ATOM 0 H ALA A 10 21.760 -15.707 39.882 1.00 0.00 H new ATOM 0 HA ALA A 10 21.074 -13.485 38.308 1.00 0.00 H new ATOM 0 HB1 ALA A 10 22.752 -14.386 36.719 1.00 0.00 H new ATOM 0 HB2 ALA A 10 23.344 -14.416 38.397 1.00 0.00 H new ATOM 0 HB3 ALA A 10 22.778 -15.917 37.626 1.00 0.00 H new ATOM 139 N GLU A 11 19.769 -16.350 37.350 1.00 0.00 N ATOM 140 CA GLU A 11 18.792 -16.941 36.438 1.00 0.00 C ATOM 141 C GLU A 11 17.457 -16.203 36.524 1.00 0.00 C ATOM 142 O GLU A 11 16.755 -16.060 35.522 1.00 0.00 O ATOM 143 CB GLU A 11 18.594 -18.435 36.749 1.00 0.00 C ATOM 144 CG GLU A 11 19.881 -19.199 36.427 1.00 0.00 C ATOM 145 CD GLU A 11 20.112 -19.226 34.920 1.00 0.00 C ATOM 146 OE1 GLU A 11 19.167 -18.970 34.191 1.00 0.00 O ATOM 147 OE2 GLU A 11 21.229 -19.502 34.517 1.00 0.00 O1- ATOM 0 H GLU A 11 20.105 -16.977 38.081 1.00 0.00 H new ATOM 0 HA GLU A 11 19.176 -16.845 35.422 1.00 0.00 H new ATOM 0 HB2 GLU A 11 18.333 -18.567 37.799 1.00 0.00 H new ATOM 0 HB3 GLU A 11 17.766 -18.833 36.162 1.00 0.00 H new ATOM 0 HG2 GLU A 11 20.728 -18.726 36.924 1.00 0.00 H new ATOM 0 HG3 GLU A 11 19.814 -20.217 36.811 1.00 0.00 H new ATOM 154 N LEU A 12 17.106 -15.732 37.720 1.00 0.00 N ATOM 155 CA LEU A 12 15.848 -15.009 37.904 1.00 0.00 C ATOM 156 C LEU A 12 15.844 -13.718 37.085 1.00 0.00 C ATOM 157 O LEU A 12 14.803 -13.313 36.567 1.00 0.00 O ATOM 158 CB LEU A 12 15.594 -14.692 39.391 1.00 0.00 C ATOM 159 CG LEU A 12 15.268 -15.980 40.167 1.00 0.00 C ATOM 160 CD1 LEU A 12 15.247 -15.665 41.667 1.00 0.00 C ATOM 161 CD2 LEU A 12 13.894 -16.540 39.739 1.00 0.00 C ATOM 0 H LEU A 12 17.666 -15.836 38.566 1.00 0.00 H new ATOM 0 HA LEU A 12 15.043 -15.654 37.552 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.473 -14.213 39.822 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.769 -13.986 39.483 1.00 0.00 H new ATOM 0 HG LEU A 12 16.030 -16.729 39.950 1.00 0.00 H new ATOM 0 HD11 LEU A 12 15.017 -16.572 42.226 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.223 -15.288 41.973 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.487 -14.911 41.870 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.682 -17.451 40.299 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.120 -15.800 39.943 1.00 0.00 H new ATOM 0 HD23 LEU A 12 13.909 -16.765 38.673 1.00 0.00 H new ATOM 173 N GLN A 13 17.003 -13.071 36.971 1.00 0.00 N ATOM 174 CA GLN A 13 17.093 -11.825 36.208 1.00 0.00 C ATOM 175 C GLN A 13 16.714 -12.055 34.745 1.00 0.00 C ATOM 176 O GLN A 13 16.088 -11.202 34.122 1.00 0.00 O ATOM 177 CB GLN A 13 18.504 -11.209 36.308 1.00 0.00 C ATOM 178 CG GLN A 13 18.517 -9.860 35.585 1.00 0.00 C ATOM 179 CD GLN A 13 19.879 -9.193 35.750 1.00 0.00 C ATOM 180 OE1 GLN A 13 20.741 -9.709 36.462 1.00 0.00 O ATOM 181 NE2 GLN A 13 20.126 -8.073 35.130 1.00 0.00 N ATOM 0 H GLN A 13 17.880 -13.381 37.389 1.00 0.00 H new ATOM 0 HA GLN A 13 16.384 -11.120 36.642 1.00 0.00 H new ATOM 0 HB2 GLN A 13 18.783 -11.077 37.353 1.00 0.00 H new ATOM 0 HB3 GLN A 13 19.239 -11.880 35.864 1.00 0.00 H new ATOM 0 HG2 GLN A 13 18.299 -10.003 34.527 1.00 0.00 H new ATOM 0 HG3 GLN A 13 17.736 -9.215 35.987 1.00 0.00 H new ATOM 0 HE21 GLN A 13 19.410 -7.648 34.541 1.00 0.00 H new ATOM 0 HE22 GLN A 13 21.035 -7.622 35.234 1.00 0.00 H new ATOM 190 N ARG A 14 17.093 -13.209 34.196 1.00 0.00 N ATOM 191 CA ARG A 14 16.774 -13.515 32.805 1.00 0.00 C ATOM 192 C ARG A 14 15.258 -13.580 32.597 1.00 0.00 C ATOM 193 O ARG A 14 14.756 -13.188 31.545 1.00 0.00 O ATOM 194 CB ARG A 14 17.425 -14.837 32.368 1.00 0.00 C ATOM 195 CG ARG A 14 18.942 -14.651 32.274 1.00 0.00 C ATOM 196 CD ARG A 14 19.592 -15.976 31.873 1.00 0.00 C ATOM 197 NE ARG A 14 21.035 -15.807 31.735 1.00 0.00 N ATOM 198 CZ ARG A 14 21.839 -15.839 32.793 1.00 0.00 C ATOM 199 NH1 ARG A 14 23.126 -15.684 32.640 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 21.341 -16.027 33.985 1.00 0.00 N ATOM 0 H ARG A 14 17.614 -13.937 34.686 1.00 0.00 H new ATOM 0 HA ARG A 14 17.177 -12.712 32.188 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.188 -15.625 33.082 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.026 -15.150 31.403 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.180 -13.880 31.541 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.338 -14.314 33.232 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.378 -16.737 32.624 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.168 -16.328 30.933 1.00 0.00 H new ATOM 0 HE ARG A 14 21.435 -15.661 30.808 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.515 -15.538 31.708 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.743 -15.709 33.452 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.335 -16.149 34.104 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.958 -16.052 34.797 1.00 0.00 H new ATOM 214 N LEU A 15 14.536 -14.087 33.594 1.00 0.00 N ATOM 215 CA LEU A 15 13.083 -14.205 33.495 1.00 0.00 C ATOM 216 C LEU A 15 12.417 -12.829 33.506 1.00 0.00 C ATOM 217 O LEU A 15 11.279 -12.680 33.057 1.00 0.00 O ATOM 218 CB LEU A 15 12.540 -15.037 34.662 1.00 0.00 C ATOM 219 CG LEU A 15 13.115 -16.460 34.610 1.00 0.00 C ATOM 220 CD1 LEU A 15 12.650 -17.232 35.851 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.637 -17.187 33.337 1.00 0.00 C ATOM 0 H LEU A 15 14.930 -14.421 34.474 1.00 0.00 H new ATOM 0 HA LEU A 15 12.852 -14.699 32.551 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.803 -14.565 35.609 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.452 -15.075 34.616 1.00 0.00 H new ATOM 0 HG LEU A 15 14.204 -16.407 34.591 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.054 -18.244 35.822 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.004 -16.725 36.749 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.561 -17.276 35.865 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.053 -18.194 33.315 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.549 -17.244 33.338 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.971 -16.637 32.457 1.00 0.00 H new ATOM 233 N LYS A 16 13.118 -11.831 34.034 1.00 0.00 N ATOM 234 CA LYS A 16 12.568 -10.480 34.108 1.00 0.00 C ATOM 235 C LYS A 16 12.315 -9.917 32.706 1.00 0.00 C ATOM 236 O LYS A 16 11.481 -9.027 32.534 1.00 0.00 O ATOM 237 CB LYS A 16 13.544 -9.552 34.849 1.00 0.00 C ATOM 238 CG LYS A 16 13.811 -10.057 36.278 1.00 0.00 C ATOM 239 CD LYS A 16 12.573 -9.881 37.166 1.00 0.00 C ATOM 240 CE LYS A 16 12.955 -10.165 38.620 1.00 0.00 C ATOM 241 NZ LYS A 16 11.756 -9.996 39.491 1.00 0.00 N1+ ATOM 0 H LYS A 16 14.059 -11.929 34.414 1.00 0.00 H new ATOM 0 HA LYS A 16 11.623 -10.532 34.648 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.483 -9.493 34.299 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.133 -8.543 34.887 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.094 -11.109 36.248 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.651 -9.513 36.708 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.183 -8.868 37.071 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.781 -10.559 36.846 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.346 -11.178 38.713 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.747 -9.487 38.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.015 -10.189 40.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.402 -9.021 39.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.013 -10.660 39.192 1.00 0.00 H new ATOM 255 N ASN A 17 13.044 -10.423 31.707 1.00 0.00 N ATOM 256 CA ASN A 17 12.885 -9.934 30.333 1.00 0.00 C ATOM 257 C ASN A 17 11.738 -10.639 29.607 1.00 0.00 C ATOM 258 O ASN A 17 11.420 -10.303 28.467 1.00 0.00 O ATOM 259 CB ASN A 17 14.186 -10.145 29.555 1.00 0.00 C ATOM 260 CG ASN A 17 14.470 -11.635 29.387 1.00 0.00 C ATOM 261 OD1 ASN A 17 13.593 -12.468 29.623 1.00 0.00 O ATOM 262 ND2 ASN A 17 15.649 -12.025 28.992 1.00 0.00 N ATOM 0 H ASN A 17 13.740 -11.160 31.820 1.00 0.00 H new ATOM 0 HA ASN A 17 12.647 -8.872 30.386 1.00 0.00 H new ATOM 0 HB2 ASN A 17 14.113 -9.670 28.577 1.00 0.00 H new ATOM 0 HB3 ASN A 17 15.013 -9.668 30.081 1.00 0.00 H new ATOM 0 HD21 ASN A 17 15.846 -13.019 28.878 1.00 0.00 H new ATOM 0 HD22 ASN A 17 16.375 -11.336 28.797 1.00 0.00 H new ATOM 269 N GLU A 18 11.116 -11.609 30.271 1.00 0.00 N ATOM 270 CA GLU A 18 9.999 -12.344 29.667 1.00 0.00 C ATOM 271 C GLU A 18 10.308 -12.677 28.204 1.00 0.00 C ATOM 272 O GLU A 18 9.408 -12.775 27.374 1.00 0.00 O ATOM 273 CB GLU A 18 8.722 -11.492 29.752 1.00 0.00 C ATOM 274 CG GLU A 18 7.480 -12.379 29.611 1.00 0.00 C ATOM 275 CD GLU A 18 6.220 -11.540 29.798 1.00 0.00 C ATOM 276 OE1 GLU A 18 6.353 -10.353 30.047 1.00 0.00 O ATOM 277 OE2 GLU A 18 5.140 -12.096 29.688 1.00 0.00 O1- ATOM 0 H GLU A 18 11.359 -11.905 31.216 1.00 0.00 H new ATOM 0 HA GLU A 18 9.851 -13.277 30.211 1.00 0.00 H new ATOM 0 HB2 GLU A 18 8.693 -10.962 30.704 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.728 -10.736 28.967 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.470 -12.852 28.629 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.508 -13.179 30.351 1.00 0.00 H new ATOM 284 N ARG A 19 11.591 -12.845 27.898 1.00 0.00 N ATOM 285 CA ARG A 19 12.000 -13.164 26.530 1.00 0.00 C ATOM 286 C ARG A 19 11.434 -12.137 25.550 1.00 0.00 C ATOM 287 O ARG A 19 10.982 -12.483 24.460 1.00 0.00 O ATOM 288 CB ARG A 19 11.516 -14.566 26.157 1.00 0.00 C ATOM 289 CG ARG A 19 12.203 -15.597 27.055 1.00 0.00 C ATOM 290 CD ARG A 19 11.574 -16.973 26.833 1.00 0.00 C ATOM 291 NE ARG A 19 10.185 -16.973 27.280 1.00 0.00 N ATOM 292 CZ ARG A 19 9.412 -18.041 27.118 1.00 0.00 C ATOM 293 NH1 ARG A 19 8.174 -18.018 27.527 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 9.892 -19.113 26.547 1.00 0.00 N ATOM 0 H ARG A 19 12.357 -12.767 28.567 1.00 0.00 H new ATOM 0 HA ARG A 19 13.088 -13.134 26.474 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.434 -14.631 26.271 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.739 -14.773 25.110 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.270 -15.634 26.833 1.00 0.00 H new ATOM 0 HG3 ARG A 19 12.105 -15.306 28.101 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.623 -17.237 25.777 1.00 0.00 H new ATOM 0 HD3 ARG A 19 12.138 -17.730 27.377 1.00 0.00 H new ATOM 0 HE ARG A 19 9.801 -16.139 27.724 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.799 -17.180 27.971 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.580 -18.838 27.403 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.860 -19.130 26.226 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.299 -19.933 26.422 1.00 0.00 H new ATOM 308 N HIS A 20 11.477 -10.872 25.954 1.00 0.00 N ATOM 309 CA HIS A 20 10.979 -9.775 25.116 1.00 0.00 C ATOM 310 C HIS A 20 9.662 -10.142 24.425 1.00 0.00 C ATOM 311 O HIS A 20 9.280 -9.508 23.442 1.00 0.00 O ATOM 312 CB HIS A 20 12.024 -9.420 24.055 1.00 0.00 C ATOM 313 CG HIS A 20 12.321 -10.628 23.210 1.00 0.00 C ATOM 314 ND1 HIS A 20 11.520 -10.997 22.142 1.00 0.00 N ATOM 315 CD2 HIS A 20 13.326 -11.562 23.266 1.00 0.00 C ATOM 316 CE1 HIS A 20 12.051 -12.111 21.602 1.00 0.00 C ATOM 317 NE2 HIS A 20 13.152 -12.496 22.249 1.00 0.00 N ATOM 0 H HIS A 20 11.851 -10.576 26.856 1.00 0.00 H new ATOM 0 HA HIS A 20 10.795 -8.919 25.765 1.00 0.00 H new ATOM 0 HB2 HIS A 20 11.658 -8.607 23.428 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.937 -9.066 24.534 1.00 0.00 H new ATOM 0 HD1 HIS A 20 10.681 -10.513 21.823 1.00 0.00 H new ATOM 0 HD2 HIS A 20 14.129 -11.571 23.989 1.00 0.00 H new ATOM 0 HE1 HIS A 20 11.636 -12.629 20.750 1.00 0.00 H new ATOM 325 N GLU A 21 8.965 -11.155 24.940 1.00 0.00 N ATOM 326 CA GLU A 21 7.689 -11.561 24.341 1.00 0.00 C ATOM 327 C GLU A 21 6.636 -10.459 24.474 1.00 0.00 C ATOM 328 O GLU A 21 5.850 -10.236 23.552 1.00 0.00 O ATOM 329 CB GLU A 21 7.166 -12.873 24.953 1.00 0.00 C ATOM 330 CG GLU A 21 8.022 -14.046 24.470 1.00 0.00 C ATOM 331 CD GLU A 21 7.662 -15.309 25.242 1.00 0.00 C ATOM 332 OE1 GLU A 21 6.998 -15.190 26.259 1.00 0.00 O ATOM 333 OE2 GLU A 21 8.056 -16.379 24.806 1.00 0.00 O1- ATOM 0 H GLU A 21 9.252 -11.701 25.753 1.00 0.00 H new ATOM 0 HA GLU A 21 7.877 -11.733 23.281 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.194 -12.814 26.041 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.125 -13.029 24.669 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.866 -14.205 23.403 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.079 -13.816 24.606 1.00 0.00 H new ATOM 340 N GLU A 22 6.617 -9.772 25.615 1.00 0.00 N ATOM 341 CA GLU A 22 5.644 -8.702 25.826 1.00 0.00 C ATOM 342 C GLU A 22 5.854 -7.579 24.810 1.00 0.00 C ATOM 343 O GLU A 22 4.887 -6.993 24.322 1.00 0.00 O ATOM 344 CB GLU A 22 5.721 -8.152 27.265 1.00 0.00 C ATOM 345 CG GLU A 22 4.644 -7.081 27.461 1.00 0.00 C ATOM 346 CD GLU A 22 4.662 -6.583 28.901 1.00 0.00 C ATOM 347 OE1 GLU A 22 5.480 -7.068 29.665 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.857 -5.722 29.220 1.00 0.00 O1- ATOM 0 H GLU A 22 7.253 -9.933 26.396 1.00 0.00 H new ATOM 0 HA GLU A 22 4.648 -9.121 25.681 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.580 -8.960 27.983 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.708 -7.729 27.452 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.817 -6.250 26.778 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.663 -7.491 27.221 1.00 0.00 H new ATOM 355 N ALA A 23 7.113 -7.276 24.494 1.00 0.00 N ATOM 356 CA ALA A 23 7.405 -6.214 23.532 1.00 0.00 C ATOM 357 C ALA A 23 6.805 -6.545 22.166 1.00 0.00 C ATOM 358 O ALA A 23 6.310 -5.657 21.470 1.00 0.00 O ATOM 359 CB ALA A 23 8.921 -5.971 23.403 1.00 0.00 C ATOM 0 H ALA A 23 7.934 -7.741 24.882 1.00 0.00 H new ATOM 0 HA ALA A 23 6.948 -5.298 23.905 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.102 -5.176 22.680 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.327 -5.680 24.372 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.409 -6.886 23.066 1.00 0.00 H new ATOM 365 N GLU A 24 6.838 -7.823 21.785 1.00 0.00 N ATOM 366 CA GLU A 24 6.279 -8.231 20.498 1.00 0.00 C ATOM 367 C GLU A 24 4.770 -7.989 20.473 1.00 0.00 C ATOM 368 O GLU A 24 4.213 -7.609 19.442 1.00 0.00 O ATOM 369 CB GLU A 24 6.588 -9.708 20.191 1.00 0.00 C ATOM 370 CG GLU A 24 8.086 -9.879 19.907 1.00 0.00 C ATOM 371 CD GLU A 24 8.444 -9.218 18.579 1.00 0.00 C ATOM 372 OE1 GLU A 24 7.536 -8.949 17.810 1.00 0.00 O ATOM 373 OE2 GLU A 24 9.621 -8.989 18.353 1.00 0.00 O1- ATOM 0 H GLU A 24 7.238 -8.580 22.339 1.00 0.00 H new ATOM 0 HA GLU A 24 6.749 -7.624 19.724 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.295 -10.333 21.035 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.006 -10.040 19.331 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.670 -9.435 20.713 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.340 -10.939 19.875 1.00 0.00 H new ATOM 380 N LEU A 25 4.109 -8.205 21.610 1.00 0.00 N ATOM 381 CA LEU A 25 2.665 -7.998 21.693 1.00 0.00 C ATOM 382 C LEU A 25 2.320 -6.530 21.436 1.00 0.00 C ATOM 383 O LEU A 25 1.318 -6.227 20.787 1.00 0.00 O ATOM 384 CB LEU A 25 2.111 -8.463 23.058 1.00 0.00 C ATOM 385 CG LEU A 25 0.593 -8.235 23.128 1.00 0.00 C ATOM 386 CD1 LEU A 25 -0.118 -9.037 22.025 1.00 0.00 C ATOM 387 CD2 LEU A 25 0.087 -8.693 24.501 1.00 0.00 C ATOM 0 H LEU A 25 4.545 -8.520 22.477 1.00 0.00 H new ATOM 0 HA LEU A 25 2.191 -8.604 20.921 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.333 -9.520 23.207 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.604 -7.917 23.862 1.00 0.00 H new ATOM 0 HG LEU A 25 0.379 -7.176 22.983 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.193 -8.866 22.086 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.246 -8.715 21.049 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.089 -10.099 22.157 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.990 -8.536 24.563 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.308 -9.752 24.635 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.583 -8.117 25.282 1.00 0.00 H new ATOM 399 N GLU A 26 3.146 -5.617 21.949 1.00 0.00 N ATOM 400 CA GLU A 26 2.895 -4.190 21.758 1.00 0.00 C ATOM 401 C GLU A 26 2.927 -3.831 20.271 1.00 0.00 C ATOM 402 O GLU A 26 2.132 -3.013 19.810 1.00 0.00 O ATOM 403 CB GLU A 26 3.911 -3.333 22.543 1.00 0.00 C ATOM 404 CG GLU A 26 3.575 -1.851 22.367 1.00 0.00 C ATOM 405 CD GLU A 26 4.531 -0.999 23.197 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.384 -1.573 23.853 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.395 0.212 23.163 1.00 0.00 O1- ATOM 0 H GLU A 26 3.982 -5.836 22.491 1.00 0.00 H new ATOM 0 HA GLU A 26 1.900 -3.972 22.147 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.887 -3.599 23.600 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.922 -3.532 22.187 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.648 -1.575 21.315 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.546 -1.663 22.675 1.00 0.00 H new ATOM 414 N ARG A 27 3.843 -4.444 19.519 1.00 0.00 N ATOM 415 CA ARG A 27 3.941 -4.164 18.088 1.00 0.00 C ATOM 416 C ARG A 27 2.643 -4.553 17.376 1.00 0.00 C ATOM 417 O ARG A 27 2.199 -3.856 16.465 1.00 0.00 O ATOM 418 CB ARG A 27 5.143 -4.891 17.453 1.00 0.00 C ATOM 419 CG ARG A 27 5.209 -4.551 15.963 1.00 0.00 C ATOM 420 CD ARG A 27 6.496 -5.123 15.365 1.00 0.00 C ATOM 421 NE ARG A 27 6.499 -6.578 15.468 1.00 0.00 N ATOM 422 CZ ARG A 27 7.583 -7.286 15.168 1.00 0.00 C ATOM 423 NH1 ARG A 27 7.561 -8.587 15.272 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 8.667 -6.680 14.768 1.00 0.00 N ATOM 0 H ARG A 27 4.516 -5.125 19.870 1.00 0.00 H new ATOM 0 HA ARG A 27 4.099 -3.092 17.969 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.067 -4.591 17.948 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.044 -5.968 17.588 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.342 -4.962 15.447 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.180 -3.470 15.824 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.583 -4.825 14.320 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.361 -4.713 15.886 1.00 0.00 H new ATOM 0 HE ARG A 27 5.655 -7.060 15.776 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.712 -9.059 15.583 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.392 -9.131 15.042 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.682 -5.663 14.686 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.499 -7.223 14.538 1.00 0.00 H new ATOM 438 N LEU A 28 2.035 -5.661 17.798 1.00 0.00 N ATOM 439 CA LEU A 28 0.787 -6.112 17.185 1.00 0.00 C ATOM 440 C LEU A 28 -0.330 -5.096 17.433 1.00 0.00 C ATOM 441 O LEU A 28 -1.187 -4.887 16.576 1.00 0.00 O ATOM 442 CB LEU A 28 0.372 -7.499 17.717 1.00 0.00 C ATOM 443 CG LEU A 28 1.334 -8.584 17.201 1.00 0.00 C ATOM 444 CD1 LEU A 28 1.037 -9.899 17.929 1.00 0.00 C ATOM 445 CD2 LEU A 28 1.161 -8.785 15.679 1.00 0.00 C ATOM 0 H LEU A 28 2.380 -6.256 18.551 1.00 0.00 H new ATOM 0 HA LEU A 28 0.955 -6.197 16.111 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.373 -7.492 18.807 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.646 -7.727 17.401 1.00 0.00 H new ATOM 0 HG LEU A 28 2.360 -8.271 17.394 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.714 -10.674 17.570 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.179 -9.761 19.001 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.007 -10.198 17.735 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.850 -9.556 15.333 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.137 -9.092 15.467 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.374 -7.849 15.162 1.00 0.00 H new ATOM 457 N LYS A 29 -0.318 -4.470 18.610 1.00 0.00 N ATOM 458 CA LYS A 29 -1.344 -3.483 18.947 1.00 0.00 C ATOM 459 C LYS A 29 -1.315 -2.312 17.963 1.00 0.00 C ATOM 460 O LYS A 29 -2.364 -1.786 17.590 1.00 0.00 O ATOM 461 CB LYS A 29 -1.177 -2.980 20.395 1.00 0.00 C ATOM 462 CG LYS A 29 -2.289 -1.979 20.725 1.00 0.00 C ATOM 463 CD LYS A 29 -2.152 -1.524 22.180 1.00 0.00 C ATOM 464 CE LYS A 29 -3.221 -0.477 22.493 1.00 0.00 C ATOM 465 NZ LYS A 29 -4.572 -1.088 22.343 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.380 -4.625 19.337 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.315 -3.972 18.870 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.213 -3.820 21.089 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.202 -2.508 20.516 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.229 -1.120 20.057 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.265 -2.438 20.567 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.257 -2.377 22.850 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.159 -1.107 22.349 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.091 -0.101 23.508 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.119 0.375 21.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.273 -0.510 22.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.823 -1.132 21.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.564 -2.049 22.740 1.00 0.00 H new ATOM 479 N SER A 30 -0.117 -1.899 17.545 1.00 0.00 N ATOM 480 CA SER A 30 0.005 -0.785 16.610 1.00 0.00 C ATOM 481 C SER A 30 -0.694 -1.109 15.293 1.00 0.00 C ATOM 482 O SER A 30 -1.227 -0.223 14.628 1.00 0.00 O ATOM 483 CB SER A 30 1.481 -0.481 16.345 1.00 0.00 C ATOM 484 OG SER A 30 2.089 -1.608 15.727 1.00 0.00 O ATOM 0 H SER A 30 0.769 -2.313 17.835 1.00 0.00 H new ATOM 0 HA SER A 30 -0.471 0.089 17.055 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.574 0.395 15.703 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.989 -0.246 17.280 1.00 0.00 H new ATOM 0 HG SER A 30 1.852 -2.420 16.222 1.00 0.00 H new ATOM 490 N GLU A 31 -0.692 -2.387 14.926 1.00 0.00 N ATOM 491 CA GLU A 31 -1.339 -2.811 13.685 1.00 0.00 C ATOM 492 C GLU A 31 -2.842 -2.528 13.744 1.00 0.00 C ATOM 493 O GLU A 31 -3.449 -2.152 12.742 1.00 0.00 O ATOM 494 CB GLU A 31 -1.087 -4.303 13.405 1.00 0.00 C ATOM 495 CG GLU A 31 -1.713 -4.684 12.060 1.00 0.00 C ATOM 496 CD GLU A 31 -1.407 -6.142 11.739 1.00 0.00 C ATOM 497 OE1 GLU A 31 -0.747 -6.780 12.543 1.00 0.00 O ATOM 498 OE2 GLU A 31 -1.835 -6.600 10.692 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.257 -3.139 15.460 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.903 -2.237 12.867 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.016 -4.505 13.390 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.515 -4.911 14.202 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.791 -4.529 12.094 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.323 -4.040 11.272 1.00 0.00 H new ATOM 505 N ALA A 32 -3.439 -2.716 14.923 1.00 0.00 N ATOM 506 CA ALA A 32 -4.874 -2.480 15.093 1.00 0.00 C ATOM 507 C ALA A 32 -5.218 -1.016 14.819 1.00 0.00 C ATOM 508 O ALA A 32 -6.366 -0.685 14.523 1.00 0.00 O ATOM 509 CB ALA A 32 -5.321 -2.850 16.515 1.00 0.00 C ATOM 0 H ALA A 32 -2.957 -3.028 15.766 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.401 -3.111 14.377 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.390 -2.667 16.619 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.114 -3.904 16.699 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.777 -2.242 17.237 1.00 0.00 H new ATOM 515 N ALA A 33 -4.220 -0.145 14.934 1.00 0.00 N ATOM 516 CA ALA A 33 -4.436 1.289 14.711 1.00 0.00 C ATOM 517 C ALA A 33 -4.890 1.570 13.278 1.00 0.00 C ATOM 518 O ALA A 33 -5.542 2.581 13.018 1.00 0.00 O ATOM 519 CB ALA A 33 -3.157 2.089 15.008 1.00 0.00 C ATOM 0 H ALA A 33 -3.262 -0.398 15.177 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.224 1.605 15.395 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.343 3.149 14.835 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.865 1.936 16.047 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.355 1.750 14.352 1.00 0.00 H new ATOM 525 N ASP A 34 -4.538 0.685 12.348 1.00 0.00 N ATOM 526 CA ASP A 34 -4.917 0.876 10.951 1.00 0.00 C ATOM 527 C ASP A 34 -6.430 0.794 10.781 1.00 0.00 C ATOM 528 O ASP A 34 -6.969 1.202 9.752 1.00 0.00 O ATOM 529 CB ASP A 34 -4.242 -0.182 10.076 1.00 0.00 C ATOM 530 CG ASP A 34 -4.695 -1.574 10.501 1.00 0.00 C ATOM 531 OD1 ASP A 34 -5.502 -1.661 11.411 1.00 0.00 O ATOM 532 OD2 ASP A 34 -4.229 -2.534 9.909 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.998 -0.160 12.533 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.587 1.868 10.642 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.492 -0.013 9.028 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.159 -0.101 10.163 1.00 0.00 H new ATOM 537 N HIS A 35 -7.118 0.279 11.801 1.00 0.00 N ATOM 538 CA HIS A 35 -8.579 0.169 11.754 1.00 0.00 C ATOM 539 C HIS A 35 -9.215 1.321 12.523 1.00 0.00 C ATOM 540 O HIS A 35 -10.434 1.378 12.686 1.00 0.00 O ATOM 541 CB HIS A 35 -9.036 -1.165 12.353 1.00 0.00 C ATOM 542 CG HIS A 35 -8.499 -2.297 11.520 1.00 0.00 C ATOM 543 ND1 HIS A 35 -7.550 -3.255 11.774 1.00 0.00 N flip ATOM 544 CD2 HIS A 35 -8.960 -2.552 10.238 1.00 0.00 C flip ATOM 545 CE1 HIS A 35 -7.420 -4.092 10.669 1.00 0.00 C flip ATOM 546 NE2 HIS A 35 -8.293 -3.624 9.771 1.00 0.00 N flip ATOM 0 H HIS A 35 -6.694 -0.066 12.662 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.895 0.214 10.712 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.682 -1.255 13.380 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.125 -1.208 12.386 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.717 -1.992 9.709 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.757 -4.937 10.561 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.436 -4.029 8.846 1.00 0.00 H new ATOM 554 N ASP A 36 -8.378 2.247 12.983 1.00 0.00 N ATOM 555 CA ASP A 36 -8.866 3.406 13.724 1.00 0.00 C ATOM 556 C ASP A 36 -9.777 4.254 12.837 1.00 0.00 C ATOM 557 O ASP A 36 -10.753 4.832 13.313 1.00 0.00 O ATOM 558 CB ASP A 36 -7.700 4.257 14.254 1.00 0.00 C ATOM 559 CG ASP A 36 -6.997 3.524 15.391 1.00 0.00 C ATOM 560 OD1 ASP A 36 -7.554 2.558 15.882 1.00 0.00 O ATOM 561 OD2 ASP A 36 -5.908 3.941 15.753 1.00 0.00 O1- ATOM 0 H ASP A 36 -7.366 2.218 12.857 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.437 3.045 14.579 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.993 4.462 13.450 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.071 5.220 14.605 1.00 0.00 H new ATOM 566 N LYS A 37 -9.451 4.328 11.546 1.00 0.00 N ATOM 567 CA LYS A 37 -10.253 5.114 10.614 1.00 0.00 C ATOM 568 C LYS A 37 -11.681 4.569 10.544 1.00 0.00 C ATOM 569 O LYS A 37 -12.636 5.335 10.416 1.00 0.00 O ATOM 570 CB LYS A 37 -9.617 5.121 9.215 1.00 0.00 C ATOM 571 CG LYS A 37 -8.322 5.935 9.249 1.00 0.00 C ATOM 572 CD LYS A 37 -7.685 5.935 7.859 1.00 0.00 C ATOM 573 CE LYS A 37 -6.391 6.751 7.891 1.00 0.00 C ATOM 574 NZ LYS A 37 -5.766 6.743 6.538 1.00 0.00 N1+ ATOM 0 H LYS A 37 -8.647 3.859 11.128 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.288 6.140 10.980 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.410 4.101 8.893 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.310 5.549 8.491 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.530 6.957 9.566 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.631 5.510 9.977 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.475 4.913 7.543 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.376 6.358 7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.601 7.775 8.200 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.702 6.332 8.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.886 7.297 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.552 5.764 6.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.423 7.162 5.850 1.00 0.00 H new ATOM 588 N LYS A 38 -11.823 3.246 10.626 1.00 0.00 N ATOM 589 CA LYS A 38 -13.145 2.629 10.567 1.00 0.00 C ATOM 590 C LYS A 38 -14.008 3.092 11.741 1.00 0.00 C ATOM 591 O LYS A 38 -15.216 3.286 11.592 1.00 0.00 O ATOM 592 CB LYS A 38 -13.035 1.096 10.563 1.00 0.00 C ATOM 593 CG LYS A 38 -12.429 0.635 9.234 1.00 0.00 C ATOM 594 CD LYS A 38 -12.315 -0.890 9.227 1.00 0.00 C ATOM 595 CE LYS A 38 -11.755 -1.351 7.881 1.00 0.00 C ATOM 596 NZ LYS A 38 -10.381 -0.804 7.700 1.00 0.00 N1+ ATOM 0 H LYS A 38 -11.049 2.590 10.732 1.00 0.00 H new ATOM 0 HA LYS A 38 -13.621 2.943 9.638 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.414 0.762 11.394 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.019 0.649 10.701 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -13.052 0.968 8.403 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.446 1.084 9.095 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.664 -1.221 10.037 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.293 -1.340 9.400 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.733 -2.440 7.838 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.402 -1.013 7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.398 -0.054 6.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.042 -0.411 8.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.742 -1.565 7.392 1.00 0.00 H new ATOM 610 N GLU A 39 -13.390 3.271 12.909 1.00 0.00 N ATOM 611 CA GLU A 39 -14.130 3.713 14.091 1.00 0.00 C ATOM 612 C GLU A 39 -14.731 5.101 13.860 1.00 0.00 C ATOM 613 O GLU A 39 -15.842 5.382 14.310 1.00 0.00 O ATOM 614 CB GLU A 39 -13.231 3.714 15.344 1.00 0.00 C ATOM 615 CG GLU A 39 -14.062 4.112 16.568 1.00 0.00 C ATOM 616 CD GLU A 39 -13.201 4.044 17.825 1.00 0.00 C ATOM 617 OE1 GLU A 39 -12.035 3.708 17.704 1.00 0.00 O ATOM 618 OE2 GLU A 39 -13.723 4.327 18.890 1.00 0.00 O1- ATOM 0 H GLU A 39 -12.393 3.119 13.061 1.00 0.00 H new ATOM 0 HA GLU A 39 -14.942 3.006 14.262 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.795 2.726 15.493 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.404 4.411 15.211 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.454 5.121 16.440 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -14.920 3.447 16.668 1.00 0.00 H new ATOM 625 N ALA A 40 -13.998 5.969 13.163 1.00 0.00 N ATOM 626 CA ALA A 40 -14.490 7.321 12.896 1.00 0.00 C ATOM 627 C ALA A 40 -15.793 7.271 12.094 1.00 0.00 C ATOM 628 O ALA A 40 -16.680 8.097 12.297 1.00 0.00 O ATOM 629 CB ALA A 40 -13.440 8.165 12.151 1.00 0.00 C ATOM 0 H ALA A 40 -13.076 5.765 12.778 1.00 0.00 H new ATOM 0 HA ALA A 40 -14.685 7.797 13.857 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.838 9.163 11.969 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.537 8.240 12.757 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.200 7.691 11.199 1.00 0.00 H new ATOM 635 N GLU A 41 -15.902 6.304 11.184 1.00 0.00 N ATOM 636 CA GLU A 41 -17.104 6.168 10.361 1.00 0.00 C ATOM 637 C GLU A 41 -18.314 5.816 11.223 1.00 0.00 C ATOM 638 O GLU A 41 -19.459 5.954 10.791 1.00 0.00 O ATOM 639 CB GLU A 41 -16.903 5.080 9.301 1.00 0.00 C ATOM 640 CG GLU A 41 -15.855 5.544 8.288 1.00 0.00 C ATOM 641 CD GLU A 41 -15.574 4.433 7.284 1.00 0.00 C ATOM 642 OE1 GLU A 41 -16.052 3.330 7.498 1.00 0.00 O ATOM 643 OE2 GLU A 41 -14.885 4.698 6.312 1.00 0.00 O1- ATOM 0 H GLU A 41 -15.179 5.608 10.998 1.00 0.00 H new ATOM 0 HA GLU A 41 -17.285 7.124 9.870 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -16.582 4.152 9.773 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -17.846 4.871 8.795 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.209 6.434 7.768 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.936 5.820 8.804 1.00 0.00 H new ATOM 650 N ARG A 42 -18.053 5.351 12.440 1.00 0.00 N ATOM 651 CA ARG A 42 -19.129 4.965 13.354 1.00 0.00 C ATOM 652 C ARG A 42 -20.073 6.142 13.622 1.00 0.00 C ATOM 653 O ARG A 42 -21.275 5.945 13.806 1.00 0.00 O ATOM 654 CB ARG A 42 -18.560 4.429 14.682 1.00 0.00 C ATOM 655 CG ARG A 42 -19.709 3.950 15.575 1.00 0.00 C ATOM 656 CD ARG A 42 -19.137 3.359 16.864 1.00 0.00 C ATOM 657 NE ARG A 42 -18.448 4.391 17.632 1.00 0.00 N ATOM 658 CZ ARG A 42 -19.118 5.230 18.416 1.00 0.00 C ATOM 659 NH1 ARG A 42 -18.479 6.146 19.090 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -20.416 5.134 18.513 1.00 0.00 N ATOM 0 H ARG A 42 -17.113 5.232 12.817 1.00 0.00 H new ATOM 0 HA ARG A 42 -19.698 4.169 12.874 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -17.869 3.608 14.489 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -17.993 5.210 15.189 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -20.375 4.781 15.807 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -20.304 3.202 15.051 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -19.940 2.927 17.461 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -18.446 2.551 16.626 1.00 0.00 H new ATOM 0 HE ARG A 42 -17.433 4.470 17.566 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -17.464 6.219 19.016 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -18.994 6.789 19.691 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -20.915 4.416 17.988 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -20.931 5.777 19.114 1.00 0.00 H new ATOM 674 N LYS A 43 -19.532 7.360 13.659 1.00 0.00 N ATOM 675 CA LYS A 43 -20.355 8.543 13.923 1.00 0.00 C ATOM 676 C LYS A 43 -21.479 8.663 12.896 1.00 0.00 C ATOM 677 O LYS A 43 -22.471 9.356 13.127 1.00 0.00 O ATOM 678 CB LYS A 43 -19.496 9.816 13.892 1.00 0.00 C ATOM 679 CG LYS A 43 -19.061 10.113 12.449 1.00 0.00 C ATOM 680 CD LYS A 43 -17.946 11.167 12.433 1.00 0.00 C ATOM 681 CE LYS A 43 -18.515 12.542 12.795 1.00 0.00 C ATOM 682 NZ LYS A 43 -17.456 13.576 12.626 1.00 0.00 N1+ ATOM 0 H LYS A 43 -18.541 7.554 13.512 1.00 0.00 H new ATOM 0 HA LYS A 43 -20.793 8.429 14.915 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -20.062 10.658 14.292 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -18.619 9.690 14.528 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -18.712 9.197 11.972 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.914 10.468 11.871 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -17.164 10.891 13.140 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -17.485 11.204 11.446 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -19.369 12.773 12.159 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -18.875 12.539 13.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -17.841 14.510 12.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -16.654 13.357 13.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -17.133 13.584 11.638 1.00 0.00 H new ATOM 696 N ALA A 44 -21.318 7.991 11.763 1.00 0.00 N ATOM 697 CA ALA A 44 -22.330 8.042 10.707 1.00 0.00 C ATOM 698 C ALA A 44 -23.667 7.513 11.220 1.00 0.00 C ATOM 699 O ALA A 44 -24.721 7.832 10.673 1.00 0.00 O ATOM 700 CB ALA A 44 -21.889 7.222 9.485 1.00 0.00 C ATOM 0 H ALA A 44 -20.507 7.410 11.550 1.00 0.00 H new ATOM 0 HA ALA A 44 -22.447 9.084 10.409 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -22.658 7.276 8.714 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -20.955 7.625 9.094 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -21.741 6.183 9.778 1.00 0.00 H new ATOM 706 N LEU A 45 -23.616 6.705 12.275 1.00 0.00 N ATOM 707 CA LEU A 45 -24.833 6.142 12.852 1.00 0.00 C ATOM 708 C LEU A 45 -25.688 7.248 13.467 1.00 0.00 C ATOM 709 O LEU A 45 -26.909 7.123 13.552 1.00 0.00 O ATOM 710 CB LEU A 45 -24.487 5.099 13.925 1.00 0.00 C ATOM 711 CG LEU A 45 -23.752 3.910 13.289 1.00 0.00 C ATOM 712 CD1 LEU A 45 -23.294 2.955 14.396 1.00 0.00 C ATOM 713 CD2 LEU A 45 -24.680 3.162 12.309 1.00 0.00 C ATOM 0 H LEU A 45 -22.754 6.427 12.744 1.00 0.00 H new ATOM 0 HA LEU A 45 -25.396 5.656 12.055 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -23.863 5.552 14.695 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -25.398 4.754 14.414 1.00 0.00 H new ATOM 0 HG LEU A 45 -22.889 4.279 12.735 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -22.771 2.108 13.952 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -22.623 3.481 15.075 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -24.162 2.596 14.949 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -24.142 2.323 11.868 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -25.553 2.792 12.846 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -25.001 3.843 11.520 1.00 0.00 H new ATOM 725 N GLU A 46 -25.041 8.329 13.896 1.00 0.00 N ATOM 726 CA GLU A 46 -25.758 9.446 14.502 1.00 0.00 C ATOM 727 C GLU A 46 -26.725 10.073 13.497 1.00 0.00 C ATOM 728 O GLU A 46 -27.814 10.512 13.868 1.00 0.00 O ATOM 729 CB GLU A 46 -24.777 10.508 15.029 1.00 0.00 C ATOM 730 CG GLU A 46 -23.988 9.933 16.206 1.00 0.00 C ATOM 731 CD GLU A 46 -24.905 9.741 17.410 1.00 0.00 C ATOM 732 OE1 GLU A 46 -25.974 10.329 17.413 1.00 0.00 O ATOM 733 OE2 GLU A 46 -24.525 9.011 18.310 1.00 0.00 O1- ATOM 0 H GLU A 46 -24.031 8.454 13.836 1.00 0.00 H new ATOM 0 HA GLU A 46 -26.331 9.060 15.345 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -24.095 10.815 14.236 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -25.322 11.398 15.343 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -23.542 8.979 15.923 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -23.169 10.603 16.467 1.00 0.00 H new