USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 349 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 4 LYS NZ :NH3+ -141:sc= -1.11 (180deg=-2.73!) USER MOD Single : A 5 GLN : amide:sc= -4.8! C(o=-4.8!,f=-7.7!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -164:sc= -0.0273 (180deg=-0.266) USER MOD Single : A 11 GLN : amide:sc= -2.26 K(o=-2.3,f=-0.39!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.32! C(o=-3.3!,f=-5.5!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -157:sc= -0.0231 (180deg=-0.203) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.204 -4.642 5.682 1.00 0.00 N ATOM 51 CA LYS A 4 -20.992 -5.448 5.620 1.00 0.00 C ATOM 52 C LYS A 4 -20.317 -5.294 4.271 1.00 0.00 C ATOM 53 O LYS A 4 -19.143 -5.610 4.117 1.00 0.00 O ATOM 54 CB LYS A 4 -21.333 -6.916 5.851 1.00 0.00 C ATOM 55 CG LYS A 4 -21.371 -7.311 7.318 1.00 0.00 C ATOM 56 CD LYS A 4 -20.592 -8.593 7.575 1.00 0.00 C ATOM 57 CE LYS A 4 -19.094 -8.374 7.434 1.00 0.00 C ATOM 58 NZ LYS A 4 -18.623 -8.625 6.044 1.00 0.00 N ATOM 0 HA LYS A 4 -20.310 -5.104 6.397 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.303 -7.130 5.401 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -20.599 -7.536 5.336 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -20.956 -6.505 7.923 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -22.406 -7.445 7.632 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -20.814 -8.960 8.577 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -20.916 -9.363 6.875 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -18.848 -7.352 7.721 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -18.565 -9.034 8.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -17.701 -9.106 6.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -19.312 -9.225 5.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -18.526 -7.720 5.541 1.00 0.00 H new ATOM 72 N GLN A 5 -21.075 -4.825 3.294 1.00 0.00 N ATOM 73 CA GLN A 5 -20.558 -4.646 1.949 1.00 0.00 C ATOM 74 C GLN A 5 -19.818 -3.335 1.816 1.00 0.00 C ATOM 75 O GLN A 5 -18.859 -3.228 1.053 1.00 0.00 O ATOM 76 CB GLN A 5 -21.714 -4.771 0.942 1.00 0.00 C ATOM 77 CG GLN A 5 -22.031 -3.527 0.103 1.00 0.00 C ATOM 78 CD GLN A 5 -20.899 -3.035 -0.749 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.379 -1.942 -0.525 1.00 0.00 O ATOM 80 NE2 GLN A 5 -20.526 -3.799 -1.735 1.00 0.00 N ATOM 0 H GLN A 5 -22.054 -4.561 3.408 1.00 0.00 H new ATOM 0 HA GLN A 5 -19.830 -5.427 1.733 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.486 -5.592 0.262 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.614 -5.051 1.489 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.882 -3.748 -0.541 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -22.338 -2.724 0.773 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -20.984 -4.698 -1.885 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.776 -3.499 -2.357 1.00 0.00 H new ATOM 89 N ILE A 6 -20.235 -2.353 2.583 1.00 0.00 N ATOM 90 CA ILE A 6 -19.576 -1.073 2.557 1.00 0.00 C ATOM 91 C ILE A 6 -18.437 -1.065 3.563 1.00 0.00 C ATOM 92 O ILE A 6 -17.444 -0.365 3.389 1.00 0.00 O ATOM 93 CB ILE A 6 -20.516 0.101 2.840 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.522 -0.198 3.947 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.217 0.506 1.562 1.00 0.00 C ATOM 96 CD1 ILE A 6 -20.875 -0.506 5.275 1.00 0.00 C ATOM 0 H ILE A 6 -21.023 -2.418 3.228 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.198 -0.936 1.544 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.909 0.931 3.203 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.187 0.658 4.065 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.141 -1.044 3.647 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.887 1.342 1.764 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.477 0.805 0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.794 -0.337 1.181 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.647 -0.709 6.017 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.231 -1.380 5.172 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.279 0.348 5.596 1.00 0.00 H new ATOM 108 N VAL A 7 -18.580 -1.894 4.598 1.00 0.00 N ATOM 109 CA VAL A 7 -17.572 -2.036 5.620 1.00 0.00 C ATOM 110 C VAL A 7 -16.439 -2.859 5.049 1.00 0.00 C ATOM 111 O VAL A 7 -15.270 -2.572 5.263 1.00 0.00 O ATOM 112 CB VAL A 7 -18.152 -2.718 6.872 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.057 -4.234 6.786 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.451 -2.205 8.098 1.00 0.00 C ATOM 0 H VAL A 7 -19.402 -2.481 4.741 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.211 -1.053 5.922 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.212 -2.470 6.935 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.477 -4.677 7.689 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.614 -4.585 5.917 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.012 -4.528 6.690 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -17.864 -2.690 8.983 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.386 -2.425 8.027 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.594 -1.127 8.175 1.00 0.00 H new ATOM 124 N TYR A 8 -16.828 -3.855 4.264 1.00 0.00 N ATOM 125 CA TYR A 8 -15.889 -4.717 3.571 1.00 0.00 C ATOM 126 C TYR A 8 -15.078 -3.865 2.641 1.00 0.00 C ATOM 127 O TYR A 8 -13.855 -3.962 2.572 1.00 0.00 O ATOM 128 CB TYR A 8 -16.626 -5.751 2.742 1.00 0.00 C ATOM 129 CG TYR A 8 -16.013 -7.097 2.891 1.00 0.00 C ATOM 130 CD1 TYR A 8 -15.701 -7.570 4.144 1.00 0.00 C ATOM 131 CD2 TYR A 8 -15.701 -7.875 1.796 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.107 -8.763 4.315 1.00 0.00 C ATOM 133 CE2 TYR A 8 -15.096 -9.087 1.951 1.00 0.00 C ATOM 134 CZ TYR A 8 -14.793 -9.541 3.220 1.00 0.00 C ATOM 135 OH TYR A 8 -14.180 -10.761 3.389 1.00 0.00 O ATOM 0 H TYR A 8 -17.807 -4.086 4.092 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.261 -5.226 4.302 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -17.671 -5.789 3.049 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.612 -5.457 1.693 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -15.939 -6.969 5.010 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -15.939 -7.520 0.804 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.875 -9.113 5.310 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -14.855 -9.688 1.087 1.00 0.00 H new ATOM 0 HH TYR A 8 -14.032 -11.177 2.514 1.00 0.00 H new ATOM 145 N TRP A 9 -15.795 -2.992 1.946 1.00 0.00 N ATOM 146 CA TRP A 9 -15.175 -2.066 1.028 1.00 0.00 C ATOM 147 C TRP A 9 -14.297 -1.152 1.821 1.00 0.00 C ATOM 148 O TRP A 9 -13.076 -1.101 1.681 1.00 0.00 O ATOM 149 CB TRP A 9 -16.248 -1.228 0.358 1.00 0.00 C ATOM 150 CG TRP A 9 -16.480 -1.630 -1.017 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.557 -2.232 -1.522 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.577 -1.452 -2.057 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.368 -2.440 -2.871 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.150 -1.963 -3.212 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.334 -0.899 -2.097 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.507 -1.936 -4.428 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.675 -0.862 -3.299 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.272 -1.383 -4.459 1.00 0.00 C ATOM 0 H TRP A 9 -16.810 -2.911 2.006 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.604 -2.609 0.275 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.177 -1.313 0.921 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.955 -0.178 0.383 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.437 -2.512 -0.963 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.035 -2.880 -3.505 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.878 -0.499 -1.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.967 -2.338 -5.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.688 -0.428 -3.354 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.734 -1.341 -5.395 1.00 0.00 H new ATOM 169 N LYS A 10 -14.989 -0.452 2.676 1.00 0.00 N ATOM 170 CA LYS A 10 -14.395 0.499 3.587 1.00 0.00 C ATOM 171 C LYS A 10 -13.190 -0.106 4.293 1.00 0.00 C ATOM 172 O LYS A 10 -12.124 0.498 4.344 1.00 0.00 O ATOM 173 CB LYS A 10 -15.446 0.934 4.605 1.00 0.00 C ATOM 174 CG LYS A 10 -14.884 1.710 5.774 1.00 0.00 C ATOM 175 CD LYS A 10 -15.477 1.238 7.089 1.00 0.00 C ATOM 176 CE LYS A 10 -14.782 1.882 8.279 1.00 0.00 C ATOM 177 NZ LYS A 10 -13.364 1.443 8.400 1.00 0.00 N ATOM 0 H LYS A 10 -16.003 -0.525 2.765 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.049 1.366 3.024 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.194 1.546 4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.960 0.050 4.982 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.800 1.597 5.800 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.090 2.772 5.641 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.540 1.476 7.115 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.391 0.154 7.159 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.819 2.967 8.177 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.319 1.629 9.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.008 1.676 9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.305 0.415 8.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.788 1.930 7.685 1.00 0.00 H new ATOM 191 N GLN A 11 -13.360 -1.307 4.829 1.00 0.00 N ATOM 192 CA GLN A 11 -12.269 -1.976 5.528 1.00 0.00 C ATOM 193 C GLN A 11 -11.237 -2.510 4.548 1.00 0.00 C ATOM 194 O GLN A 11 -10.263 -3.156 4.931 1.00 0.00 O ATOM 195 CB GLN A 11 -12.801 -3.097 6.420 1.00 0.00 C ATOM 196 CG GLN A 11 -13.156 -4.367 5.662 1.00 0.00 C ATOM 197 CD GLN A 11 -13.432 -5.569 6.565 1.00 0.00 C ATOM 198 OE1 GLN A 11 -13.848 -6.620 6.078 1.00 0.00 O ATOM 199 NE2 GLN A 11 -13.197 -5.443 7.880 1.00 0.00 N ATOM 0 H GLN A 11 -14.233 -1.834 4.795 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.778 -1.239 6.164 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.052 -3.333 7.176 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.686 -2.740 6.948 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.035 -4.178 5.046 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.339 -4.614 4.984 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -12.852 -4.559 8.254 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -13.363 -6.231 8.506 1.00 0.00 H new ATOM 208 N TRP A 12 -11.454 -2.228 3.286 1.00 0.00 N ATOM 209 CA TRP A 12 -10.547 -2.644 2.242 1.00 0.00 C ATOM 210 C TRP A 12 -9.807 -1.443 1.672 1.00 0.00 C ATOM 211 O TRP A 12 -8.633 -1.542 1.363 1.00 0.00 O ATOM 212 CB TRP A 12 -11.314 -3.369 1.152 1.00 0.00 C ATOM 213 CG TRP A 12 -10.433 -4.131 0.280 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.231 -5.451 0.277 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.614 -3.584 -0.702 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.291 -5.771 -0.659 1.00 0.00 N ATOM 217 CE2 TRP A 12 -8.901 -4.624 -1.287 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.434 -2.297 -1.122 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -7.990 -4.414 -2.301 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.528 -2.053 -2.138 1.00 0.00 C ATOM 221 CH2 TRP A 12 -7.808 -3.123 -2.724 1.00 0.00 C ATOM 0 H TRP A 12 -12.263 -1.704 2.953 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.810 -3.327 2.664 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.043 -4.040 1.607 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -11.873 -2.645 0.559 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.735 -6.158 0.918 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.940 -6.708 -0.856 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.987 -1.487 -0.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.443 -5.233 -2.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.369 -1.043 -2.486 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.104 -2.918 -3.517 1.00 0.00 H new ATOM 232 N LEU A 13 -10.480 -0.302 1.552 1.00 0.00 N ATOM 233 CA LEU A 13 -9.844 0.899 1.030 1.00 0.00 C ATOM 234 C LEU A 13 -9.364 1.786 2.161 1.00 0.00 C ATOM 235 O LEU A 13 -8.589 2.709 1.941 1.00 0.00 O ATOM 236 CB LEU A 13 -10.808 1.675 0.131 1.00 0.00 C ATOM 237 CG LEU A 13 -11.303 0.917 -1.102 1.00 0.00 C ATOM 238 CD1 LEU A 13 -12.411 1.695 -1.796 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.153 0.655 -2.062 1.00 0.00 C ATOM 0 H LEU A 13 -11.460 -0.186 1.808 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.983 0.592 0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.672 1.974 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.315 2.590 -0.198 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.707 -0.042 -0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.751 1.141 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.245 1.834 -1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.032 2.668 -2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.523 0.115 -2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.721 1.604 -2.379 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.390 0.058 -1.562 1.00 0.00 H new ATOM 251 N SER A 14 -9.807 1.499 3.376 1.00 0.00 N ATOM 252 CA SER A 14 -9.382 2.282 4.520 1.00 0.00 C ATOM 253 C SER A 14 -8.044 1.785 5.013 1.00 0.00 C ATOM 254 O SER A 14 -7.142 2.570 5.287 1.00 0.00 O ATOM 255 CB SER A 14 -10.413 2.225 5.649 1.00 0.00 C ATOM 256 OG SER A 14 -10.613 3.503 6.226 1.00 0.00 O ATOM 0 H SER A 14 -10.452 0.739 3.591 1.00 0.00 H new ATOM 0 HA SER A 14 -9.289 3.321 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.359 1.846 5.262 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.079 1.526 6.415 1.00 0.00 H new ATOM 0 HG SER A 14 -11.278 3.438 6.943 1.00 0.00 H new ATOM 262 N LEU A 15 -7.926 0.475 5.121 1.00 0.00 N ATOM 263 CA LEU A 15 -6.707 -0.145 5.566 1.00 0.00 C ATOM 264 C LEU A 15 -5.735 -0.304 4.422 1.00 0.00 C ATOM 265 O LEU A 15 -4.628 0.227 4.460 1.00 0.00 O ATOM 266 CB LEU A 15 -7.027 -1.493 6.188 1.00 0.00 C ATOM 267 CG LEU A 15 -8.083 -1.440 7.284 1.00 0.00 C ATOM 268 CD1 LEU A 15 -7.953 -0.162 8.097 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.446 -1.524 6.648 1.00 0.00 C ATOM 0 H LEU A 15 -8.675 -0.182 4.902 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.236 0.493 6.313 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.366 -2.171 5.405 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.112 -1.916 6.601 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.942 -2.280 7.964 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.717 -0.146 8.874 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.966 -0.123 8.558 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.082 0.700 7.443 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.212 -1.487 7.423 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.581 -0.686 5.964 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.533 -2.460 6.096 1.00 0.00 H new ATOM 281 N ARG A 16 -6.158 -1.024 3.396 1.00 0.00 N ATOM 282 CA ARG A 16 -5.301 -1.238 2.228 1.00 0.00 C ATOM 283 C ARG A 16 -4.648 0.063 1.797 1.00 0.00 C ATOM 284 O ARG A 16 -3.538 0.078 1.276 1.00 0.00 O ATOM 285 CB ARG A 16 -6.087 -1.835 1.063 1.00 0.00 C ATOM 286 CG ARG A 16 -6.284 -3.340 1.159 1.00 0.00 C ATOM 287 CD ARG A 16 -4.966 -4.070 1.364 1.00 0.00 C ATOM 288 NE ARG A 16 -5.136 -5.522 1.361 1.00 0.00 N ATOM 289 CZ ARG A 16 -4.934 -6.302 2.423 1.00 0.00 C ATOM 290 NH1 ARG A 16 -4.561 -5.781 3.587 1.00 0.00 N ATOM 291 NH2 ARG A 16 -5.109 -7.613 2.322 1.00 0.00 N ATOM 0 H ARG A 16 -7.075 -1.467 3.342 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.525 -1.947 2.517 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.063 -1.353 1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.569 -1.605 0.132 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.957 -3.566 1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.763 -3.703 0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.268 -3.785 0.577 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.523 -3.759 2.310 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.428 -5.967 0.491 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.426 -4.774 3.675 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.410 -6.388 4.392 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.397 -8.022 1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.955 -8.212 3.133 1.00 0.00 H new ATOM 305 N ASN A 17 -5.353 1.148 2.036 1.00 0.00 N ATOM 306 CA ASN A 17 -4.881 2.472 1.703 1.00 0.00 C ATOM 307 C ASN A 17 -3.544 2.764 2.384 1.00 0.00 C ATOM 308 O ASN A 17 -2.493 2.670 1.748 1.00 0.00 O ATOM 309 CB ASN A 17 -5.941 3.475 2.119 1.00 0.00 C ATOM 310 CG ASN A 17 -6.653 4.101 0.947 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.379 3.783 -0.209 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.579 4.997 1.248 1.00 0.00 N ATOM 0 H ASN A 17 -6.276 1.134 2.470 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.711 2.545 0.629 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.672 2.979 2.758 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.476 4.260 2.716 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.103 5.459 0.504 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.769 5.226 2.224 1.00 0.00 H new ATOM 319 N PRO A 18 -3.544 3.117 3.689 1.00 0.00 N ATOM 320 CA PRO A 18 -2.328 3.401 4.414 1.00 0.00 C ATOM 321 C PRO A 18 -1.328 2.280 4.279 1.00 0.00 C ATOM 322 O PRO A 18 -0.123 2.470 4.449 1.00 0.00 O ATOM 323 CB PRO A 18 -2.764 3.541 5.873 1.00 0.00 C ATOM 324 CG PRO A 18 -4.126 2.973 5.904 1.00 0.00 C ATOM 325 CD PRO A 18 -4.694 3.265 4.555 1.00 0.00 C ATOM 0 HA PRO A 18 -1.838 4.296 4.031 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.093 3.002 6.542 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.761 4.584 6.191 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.103 1.901 6.099 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.726 3.428 6.692 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.492 2.570 4.292 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.115 4.269 4.501 1.00 0.00 H new ATOM 333 N ILE A 19 -1.844 1.102 3.971 1.00 0.00 N ATOM 334 CA ILE A 19 -0.985 -0.068 3.816 1.00 0.00 C ATOM 335 C ILE A 19 -0.189 0.026 2.524 1.00 0.00 C ATOM 336 O ILE A 19 0.952 -0.415 2.447 1.00 0.00 O ATOM 337 CB ILE A 19 -1.778 -1.384 3.837 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.541 -1.512 5.155 1.00 0.00 C ATOM 339 CG2 ILE A 19 -0.848 -2.577 3.641 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.246 -2.840 5.327 1.00 0.00 C ATOM 0 H ILE A 19 -2.838 0.927 3.824 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.306 -0.076 4.669 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.493 -1.373 3.015 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.845 -1.371 5.982 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.277 -0.710 5.217 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.430 -3.499 3.659 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.339 -2.488 2.681 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.110 -2.598 4.442 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.765 -2.855 6.285 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.968 -2.976 4.522 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.514 -3.647 5.298 1.00 0.00 H new ATOM 352 N LEU A 20 -0.792 0.641 1.528 1.00 0.00 N ATOM 353 CA LEU A 20 -0.132 0.837 0.241 1.00 0.00 C ATOM 354 C LEU A 20 1.011 1.788 0.463 1.00 0.00 C ATOM 355 O LEU A 20 2.147 1.546 0.067 1.00 0.00 O ATOM 356 CB LEU A 20 -1.100 1.395 -0.811 1.00 0.00 C ATOM 357 CG LEU A 20 -2.311 0.513 -1.135 1.00 0.00 C ATOM 358 CD1 LEU A 20 -2.634 0.572 -2.620 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.070 -0.926 -0.697 1.00 0.00 C ATOM 0 H LEU A 20 -1.739 1.016 1.579 1.00 0.00 H new ATOM 0 HA LEU A 20 0.226 -0.119 -0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.461 2.364 -0.467 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.545 1.570 -1.732 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.167 0.897 -0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.496 -0.061 -2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.861 1.600 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.777 0.219 -3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.944 -1.531 -0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.199 -1.324 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.895 -0.954 0.378 1.00 0.00 H new ATOM 371 N VAL A 21 0.696 2.840 1.186 1.00 0.00 N ATOM 372 CA VAL A 21 1.652 3.822 1.576 1.00 0.00 C ATOM 373 C VAL A 21 2.796 3.151 2.293 1.00 0.00 C ATOM 374 O VAL A 21 3.964 3.295 1.941 1.00 0.00 O ATOM 375 CB VAL A 21 0.979 4.745 2.564 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.999 5.284 3.530 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.208 5.823 1.839 1.00 0.00 C ATOM 0 H VAL A 21 -0.249 3.029 1.519 1.00 0.00 H new ATOM 0 HA VAL A 21 2.018 4.357 0.700 1.00 0.00 H new ATOM 0 HB VAL A 21 0.246 4.194 3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.510 5.950 4.241 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.464 4.457 4.067 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.763 5.836 2.982 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.271 6.479 2.566 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.891 6.404 1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.553 5.364 1.208 1.00 0.00 H new ATOM 387 N PHE A 22 2.403 2.390 3.303 1.00 0.00 N ATOM 388 CA PHE A 22 3.317 1.647 4.126 1.00 0.00 C ATOM 389 C PHE A 22 4.164 0.747 3.235 1.00 0.00 C ATOM 390 O PHE A 22 5.320 0.459 3.520 1.00 0.00 O ATOM 391 CB PHE A 22 2.474 0.864 5.104 1.00 0.00 C ATOM 392 CG PHE A 22 2.933 -0.501 5.275 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.149 -0.745 5.834 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.154 -1.519 4.844 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.599 -2.027 5.967 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.574 -2.814 4.969 1.00 0.00 C ATOM 397 CZ PHE A 22 3.806 -3.075 5.534 1.00 0.00 C ATOM 0 H PHE A 22 1.425 2.276 3.569 1.00 0.00 H new ATOM 0 HA PHE A 22 4.007 2.287 4.677 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.483 1.369 6.070 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.440 0.854 4.759 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.760 0.078 6.174 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.193 -1.307 4.398 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.566 -2.222 6.407 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.948 -3.625 4.629 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.150 -4.094 5.638 1.00 0.00 H new ATOM 407 N LEU A 23 3.562 0.355 2.129 1.00 0.00 N ATOM 408 CA LEU A 23 4.242 -0.483 1.119 1.00 0.00 C ATOM 409 C LEU A 23 5.153 0.377 0.289 1.00 0.00 C ATOM 410 O LEU A 23 6.192 -0.050 -0.209 1.00 0.00 O ATOM 411 CB LEU A 23 3.230 -1.146 0.177 1.00 0.00 C ATOM 412 CG LEU A 23 2.636 -2.446 0.681 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.417 -3.630 0.140 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.636 -2.439 2.187 1.00 0.00 C ATOM 0 H LEU A 23 2.600 0.596 1.892 1.00 0.00 H new ATOM 0 HA LEU A 23 4.803 -1.254 1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.418 -0.443 -0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.717 -1.334 -0.780 1.00 0.00 H new ATOM 0 HG LEU A 23 1.609 -2.539 0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.978 -4.556 0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.381 -3.623 -0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.454 -3.563 0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.210 -3.372 2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.659 -2.339 2.550 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.040 -1.601 2.547 1.00 0.00 H new ATOM 426 N LYS A 24 4.706 1.594 0.151 1.00 0.00 N ATOM 427 CA LYS A 24 5.375 2.610 -0.613 1.00 0.00 C ATOM 428 C LYS A 24 6.620 3.084 0.099 1.00 0.00 C ATOM 429 O LYS A 24 7.685 3.224 -0.498 1.00 0.00 O ATOM 430 CB LYS A 24 4.381 3.742 -0.821 1.00 0.00 C ATOM 431 CG LYS A 24 3.940 3.873 -2.250 1.00 0.00 C ATOM 432 CD LYS A 24 2.504 3.413 -2.406 1.00 0.00 C ATOM 433 CE LYS A 24 2.243 2.850 -3.795 1.00 0.00 C ATOM 434 NZ LYS A 24 2.349 1.364 -3.821 1.00 0.00 N ATOM 0 H LYS A 24 3.839 1.916 0.581 1.00 0.00 H new ATOM 0 HA LYS A 24 5.703 2.220 -1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.508 3.574 -0.190 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.832 4.680 -0.497 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.033 4.910 -2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.590 3.280 -2.893 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.282 2.653 -1.657 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.831 4.250 -2.220 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.249 3.149 -4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.956 3.277 -4.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.164 1.020 -4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.306 1.079 -3.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.651 0.955 -3.168 1.00 0.00 H new ATOM 448 N THR A 25 6.465 3.308 1.384 1.00 0.00 N ATOM 449 CA THR A 25 7.549 3.752 2.230 1.00 0.00 C ATOM 450 C THR A 25 8.536 2.618 2.459 1.00 0.00 C ATOM 451 O THR A 25 9.744 2.798 2.337 1.00 0.00 O ATOM 452 CB THR A 25 7.000 4.239 3.567 1.00 0.00 C ATOM 453 OG1 THR A 25 8.048 4.451 4.497 1.00 0.00 O ATOM 454 CG2 THR A 25 6.018 3.269 4.187 1.00 0.00 C ATOM 0 H THR A 25 5.579 3.187 1.874 1.00 0.00 H new ATOM 0 HA THR A 25 8.066 4.574 1.735 1.00 0.00 H new ATOM 0 HB THR A 25 6.481 5.173 3.349 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.673 4.764 5.346 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.661 3.669 5.136 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.173 3.126 3.513 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.511 2.312 4.359 1.00 0.00 H new ATOM 462 N ARG A 26 8.018 1.435 2.771 1.00 0.00 N ATOM 463 CA ARG A 26 8.875 0.282 2.987 1.00 0.00 C ATOM 464 C ARG A 26 9.733 0.048 1.760 1.00 0.00 C ATOM 465 O ARG A 26 10.914 -0.272 1.854 1.00 0.00 O ATOM 466 CB ARG A 26 8.014 -0.942 3.252 1.00 0.00 C ATOM 467 CG ARG A 26 7.391 -0.974 4.642 1.00 0.00 C ATOM 468 CD ARG A 26 8.370 -0.533 5.717 1.00 0.00 C ATOM 469 NE ARG A 26 7.840 -0.750 7.062 1.00 0.00 N ATOM 470 CZ ARG A 26 8.150 0.001 8.117 1.00 0.00 C ATOM 471 NH1 ARG A 26 9.002 1.012 7.998 1.00 0.00 N ATOM 472 NH2 ARG A 26 7.608 -0.262 9.298 1.00 0.00 N ATOM 0 H ARG A 26 7.020 1.253 2.878 1.00 0.00 H new ATOM 0 HA ARG A 26 9.521 0.464 3.846 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.219 -0.982 2.508 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.622 -1.837 3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.515 -0.325 4.661 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.044 -1.984 4.860 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.305 -1.081 5.603 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.602 0.524 5.585 1.00 0.00 H new ATOM 0 HE ARG A 26 7.192 -1.525 7.201 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.425 1.219 7.093 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.234 1.582 8.811 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.954 -1.039 9.398 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.845 0.312 10.107 1.00 0.00 H new ATOM 486 N VAL A 27 9.110 0.240 0.613 1.00 0.00 N ATOM 487 CA VAL A 27 9.752 0.088 -0.667 1.00 0.00 C ATOM 488 C VAL A 27 10.649 1.293 -0.959 1.00 0.00 C ATOM 489 O VAL A 27 11.562 1.226 -1.778 1.00 0.00 O ATOM 490 CB VAL A 27 8.668 -0.016 -1.745 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.123 0.606 -3.041 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.237 -1.459 -1.939 1.00 0.00 C ATOM 0 H VAL A 27 8.128 0.510 0.550 1.00 0.00 H new ATOM 0 HA VAL A 27 10.369 -0.810 -0.661 1.00 0.00 H new ATOM 0 HB VAL A 27 7.799 0.547 -1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.332 0.516 -3.785 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.350 1.660 -2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.016 0.093 -3.397 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.467 -1.508 -2.709 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.095 -2.057 -2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.839 -1.849 -1.002 1.00 0.00 H new ATOM 502 N LEU A 28 10.369 2.383 -0.261 1.00 0.00 N ATOM 503 CA LEU A 28 11.103 3.610 -0.383 1.00 0.00 C ATOM 504 C LEU A 28 12.390 3.450 0.378 1.00 0.00 C ATOM 505 O LEU A 28 13.479 3.683 -0.136 1.00 0.00 O ATOM 506 CB LEU A 28 10.236 4.754 0.171 1.00 0.00 C ATOM 507 CG LEU A 28 10.595 5.290 1.562 1.00 0.00 C ATOM 508 CD1 LEU A 28 12.013 5.841 1.597 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.599 6.357 1.996 1.00 0.00 C ATOM 0 H LEU A 28 9.608 2.429 0.417 1.00 0.00 H new ATOM 0 HA LEU A 28 11.342 3.848 -1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.281 5.584 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.201 4.413 0.196 1.00 0.00 H new ATOM 0 HG LEU A 28 10.544 4.456 2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 28 12.234 6.213 2.598 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.717 5.050 1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 28 12.105 6.656 0.879 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.869 6.726 2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.616 7.182 1.284 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.598 5.928 2.030 1.00 0.00 H new ATOM 521 N LYS A 29 12.231 2.995 1.603 1.00 0.00 N ATOM 522 CA LYS A 29 13.348 2.734 2.480 1.00 0.00 C ATOM 523 C LYS A 29 14.115 1.541 1.959 1.00 0.00 C ATOM 524 O LYS A 29 15.295 1.371 2.245 1.00 0.00 O ATOM 525 CB LYS A 29 12.876 2.508 3.921 1.00 0.00 C ATOM 526 CG LYS A 29 12.123 1.204 4.132 1.00 0.00 C ATOM 527 CD LYS A 29 11.534 1.125 5.532 1.00 0.00 C ATOM 528 CE LYS A 29 12.438 0.348 6.477 1.00 0.00 C ATOM 529 NZ LYS A 29 11.880 -0.994 6.799 1.00 0.00 N ATOM 0 H LYS A 29 11.321 2.796 2.018 1.00 0.00 H new ATOM 0 HA LYS A 29 14.007 3.602 2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.742 2.526 4.582 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.233 3.338 4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.325 1.119 3.394 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.797 0.363 3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.381 2.132 5.920 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.555 0.647 5.489 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.423 0.233 6.025 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.574 0.915 7.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.525 -1.492 7.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.951 -0.884 7.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.774 -1.545 5.923 1.00 0.00 H new ATOM 543 N ARG A 30 13.444 0.761 1.122 1.00 0.00 N ATOM 544 CA ARG A 30 14.057 -0.370 0.482 1.00 0.00 C ATOM 545 C ARG A 30 14.839 0.179 -0.684 1.00 0.00 C ATOM 546 O ARG A 30 15.919 -0.286 -1.016 1.00 0.00 O ATOM 547 CB ARG A 30 12.988 -1.362 0.016 1.00 0.00 C ATOM 548 CG ARG A 30 12.599 -1.248 -1.451 1.00 0.00 C ATOM 549 CD ARG A 30 12.690 -2.586 -2.167 1.00 0.00 C ATOM 550 NE ARG A 30 12.289 -2.482 -3.569 1.00 0.00 N ATOM 551 CZ ARG A 30 11.465 -3.334 -4.178 1.00 0.00 C ATOM 552 NH1 ARG A 30 10.959 -4.373 -3.524 1.00 0.00 N ATOM 553 NH2 ARG A 30 11.149 -3.146 -5.452 1.00 0.00 N ATOM 0 H ARG A 30 12.464 0.903 0.876 1.00 0.00 H new ATOM 0 HA ARG A 30 14.711 -0.913 1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 30 13.347 -2.374 0.203 1.00 0.00 H new ATOM 0 HB3 ARG A 30 12.095 -1.223 0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.582 -0.863 -1.528 1.00 0.00 H new ATOM 0 HG3 ARG A 30 13.251 -0.527 -1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 30 13.712 -2.960 -2.108 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.055 -3.313 -1.661 1.00 0.00 H new ATOM 0 HE ARG A 30 12.664 -1.707 -4.116 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.200 -4.526 -2.545 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.329 -5.018 -4.001 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.536 -2.352 -5.962 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.519 -3.796 -5.922 1.00 0.00 H new ATOM 567 N TRP A 31 14.252 1.224 -1.257 1.00 0.00 N ATOM 568 CA TRP A 31 14.796 1.953 -2.342 1.00 0.00 C ATOM 569 C TRP A 31 16.031 2.665 -1.853 1.00 0.00 C ATOM 570 O TRP A 31 17.078 2.629 -2.487 1.00 0.00 O ATOM 571 CB TRP A 31 13.740 2.921 -2.796 1.00 0.00 C ATOM 572 CG TRP A 31 13.437 2.730 -4.193 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.461 2.006 -4.700 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.171 3.239 -5.239 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.513 2.045 -6.063 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.581 2.819 -6.418 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.270 4.026 -5.249 1.00 0.00 C ATOM 578 CZ2 TRP A 31 14.077 3.174 -7.651 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.800 4.404 -6.470 1.00 0.00 C ATOM 580 CH2 TRP A 31 15.197 3.976 -7.669 1.00 0.00 C ATOM 0 H TRP A 31 13.348 1.582 -0.948 1.00 0.00 H new ATOM 0 HA TRP A 31 15.080 1.315 -3.179 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.836 2.786 -2.201 1.00 0.00 H new ATOM 0 HB3 TRP A 31 14.081 3.943 -2.630 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.728 1.462 -4.123 1.00 0.00 H new ATOM 0 HE1 TRP A 31 11.869 1.579 -6.703 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.724 4.352 -4.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.609 2.839 -8.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.680 5.030 -6.504 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.619 4.281 -8.615 1.00 0.00 H new ATOM 591 N ARG A 32 15.905 3.255 -0.664 1.00 0.00 N ATOM 592 CA ARG A 32 17.002 3.922 -0.014 1.00 0.00 C ATOM 593 C ARG A 32 18.123 2.922 0.179 1.00 0.00 C ATOM 594 O ARG A 32 19.287 3.161 -0.132 1.00 0.00 O ATOM 595 CB ARG A 32 16.491 4.358 1.329 1.00 0.00 C ATOM 596 CG ARG A 32 15.369 5.371 1.238 1.00 0.00 C ATOM 597 CD ARG A 32 15.899 6.738 0.902 1.00 0.00 C ATOM 598 NE ARG A 32 15.015 7.806 1.361 1.00 0.00 N ATOM 599 CZ ARG A 32 14.846 8.131 2.640 1.00 0.00 C ATOM 600 NH1 ARG A 32 15.503 7.476 3.591 1.00 0.00 N ATOM 601 NH2 ARG A 32 14.020 9.114 2.971 1.00 0.00 N ATOM 0 H ARG A 32 15.033 3.277 -0.135 1.00 0.00 H new ATOM 0 HA ARG A 32 17.370 4.769 -0.593 1.00 0.00 H new ATOM 0 HB2 ARG A 32 16.140 3.485 1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.313 4.786 1.902 1.00 0.00 H new ATOM 0 HG2 ARG A 32 14.653 5.058 0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.831 5.409 2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 32 16.883 6.865 1.354 1.00 0.00 H new ATOM 0 HD3 ARG A 32 16.032 6.818 -0.177 1.00 0.00 H new ATOM 0 HE ARG A 32 14.496 8.334 0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 32 16.141 6.720 3.342 1.00 0.00 H new ATOM 0 HH12 ARG A 32 15.370 7.729 4.570 1.00 0.00 H new ATOM 0 HH21 ARG A 32 13.514 9.621 2.245 1.00 0.00 H new ATOM 0 HH22 ARG A 32 13.891 9.363 3.952 1.00 0.00 H new ATOM 615 N LEU A 33 17.697 1.787 0.695 1.00 0.00 N ATOM 616 CA LEU A 33 18.510 0.645 0.978 1.00 0.00 C ATOM 617 C LEU A 33 19.076 0.067 -0.282 1.00 0.00 C ATOM 618 O LEU A 33 20.236 -0.331 -0.361 1.00 0.00 O ATOM 619 CB LEU A 33 17.558 -0.346 1.609 1.00 0.00 C ATOM 620 CG LEU A 33 17.327 -0.167 3.093 1.00 0.00 C ATOM 621 CD1 LEU A 33 17.912 -1.320 3.891 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.886 1.166 3.554 1.00 0.00 C ATOM 0 H LEU A 33 16.717 1.639 0.938 1.00 0.00 H new ATOM 0 HA LEU A 33 19.355 0.895 1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.598 -0.278 1.098 1.00 0.00 H new ATOM 0 HB3 LEU A 33 17.940 -1.352 1.436 1.00 0.00 H new ATOM 0 HG LEU A 33 16.252 -0.169 3.273 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.728 -1.158 4.953 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.443 -2.253 3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 33 18.986 -1.377 3.714 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.713 1.283 4.624 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.957 1.200 3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.390 1.974 3.016 1.00 0.00 H new ATOM 634 N PHE A 34 18.220 0.051 -1.263 1.00 0.00 N ATOM 635 CA PHE A 34 18.551 -0.457 -2.574 1.00 0.00 C ATOM 636 C PHE A 34 19.415 0.534 -3.286 1.00 0.00 C ATOM 637 O PHE A 34 20.147 0.214 -4.224 1.00 0.00 O ATOM 638 CB PHE A 34 17.285 -0.724 -3.343 1.00 0.00 C ATOM 639 CG PHE A 34 16.949 -2.151 -3.327 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.189 -2.865 -2.187 1.00 0.00 C ATOM 641 CD2 PHE A 34 16.429 -2.778 -4.430 1.00 0.00 C ATOM 642 CE1 PHE A 34 16.917 -4.202 -2.130 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.149 -4.119 -4.394 1.00 0.00 C ATOM 644 CZ PHE A 34 16.392 -4.843 -3.239 1.00 0.00 C ATOM 0 H PHE A 34 17.262 0.392 -1.180 1.00 0.00 H new ATOM 0 HA PHE A 34 19.102 -1.393 -2.485 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.466 -0.149 -2.911 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.403 -0.387 -4.373 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.599 -2.366 -1.321 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.239 -2.213 -5.331 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.111 -4.757 -1.224 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.740 -4.610 -5.265 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.174 -5.900 -3.204 1.00 0.00 H new ATOM 654 N SER A 35 19.329 1.743 -2.793 1.00 0.00 N ATOM 655 CA SER A 35 20.125 2.843 -3.347 1.00 0.00 C ATOM 656 C SER A 35 21.430 2.994 -2.577 1.00 0.00 C ATOM 657 O SER A 35 22.445 3.408 -3.137 1.00 0.00 O ATOM 658 CB SER A 35 19.369 4.178 -3.345 1.00 0.00 C ATOM 659 OG SER A 35 19.415 4.785 -4.626 1.00 0.00 O ATOM 0 H SER A 35 18.724 2.004 -2.014 1.00 0.00 H new ATOM 0 HA SER A 35 20.335 2.586 -4.385 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.332 4.013 -3.053 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.806 4.848 -2.604 1.00 0.00 H new ATOM 0 HG SER A 35 18.926 5.634 -4.604 1.00 0.00 H new ATOM 665 N LYS A 36 21.399 2.660 -1.291 1.00 0.00 N ATOM 666 CA LYS A 36 22.590 2.766 -0.455 1.00 0.00 C ATOM 667 C LYS A 36 23.492 1.550 -0.622 1.00 0.00 C ATOM 668 O LYS A 36 24.696 1.612 -0.378 1.00 0.00 O ATOM 669 CB LYS A 36 22.190 2.960 1.013 1.00 0.00 C ATOM 670 CG LYS A 36 22.084 1.676 1.826 1.00 0.00 C ATOM 671 CD LYS A 36 21.879 1.971 3.305 1.00 0.00 C ATOM 672 CE LYS A 36 20.685 2.886 3.535 1.00 0.00 C ATOM 673 NZ LYS A 36 21.099 4.305 3.710 1.00 0.00 N ATOM 0 H LYS A 36 20.569 2.316 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 36 23.158 3.639 -0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.920 3.615 1.489 1.00 0.00 H new ATOM 0 HB3 LYS A 36 21.230 3.475 1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.253 1.076 1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.989 1.084 1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.731 1.036 3.846 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.777 2.435 3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 36 20.001 2.809 2.690 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.139 2.555 4.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.362 4.820 4.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 21.992 4.343 4.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 21.233 4.745 2.777 1.00 0.00 H new ATOM 687 N HIS A 37 22.895 0.450 -1.043 1.00 0.00 N ATOM 688 CA HIS A 37 23.623 -0.793 -1.251 1.00 0.00 C ATOM 689 C HIS A 37 24.423 -0.751 -2.549 1.00 0.00 C ATOM 690 O HIS A 37 25.617 -1.052 -2.567 1.00 0.00 O ATOM 691 CB HIS A 37 22.648 -1.970 -1.272 1.00 0.00 C ATOM 692 CG HIS A 37 22.755 -2.860 -0.073 1.00 0.00 C ATOM 693 ND1 HIS A 37 23.128 -4.186 -0.149 1.00 0.00 N ATOM 694 CD2 HIS A 37 22.534 -2.609 1.239 1.00 0.00 C ATOM 695 CE1 HIS A 37 23.131 -4.711 1.064 1.00 0.00 C ATOM 696 NE2 HIS A 37 22.774 -3.774 1.924 1.00 0.00 N ATOM 0 H HIS A 37 21.898 0.390 -1.250 1.00 0.00 H new ATOM 0 HA HIS A 37 24.324 -0.920 -0.426 1.00 0.00 H new ATOM 0 HB2 HIS A 37 21.630 -1.586 -1.339 1.00 0.00 H new ATOM 0 HB3 HIS A 37 22.825 -2.562 -2.170 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.226 -1.667 1.667 1.00 0.00 H new ATOM 0 HE1 HIS A 37 23.382 -5.732 1.310 1.00 0.00 H new ATOM 0 HE2 HIS A 37 22.690 -3.896 2.933 1.00 0.00 H new ATOM 705 N GLU A 38 23.755 -0.382 -3.636 1.00 0.00 N ATOM 706 CA GLU A 38 24.395 -0.302 -4.939 1.00 0.00 C ATOM 707 C GLU A 38 24.899 1.111 -5.213 1.00 0.00 C ATOM 708 O GLU A 38 25.396 1.355 -6.333 1.00 0.00 O ATOM 709 CB GLU A 38 23.410 -0.727 -6.027 1.00 0.00 C ATOM 710 CG GLU A 38 23.514 -2.196 -6.402 1.00 0.00 C ATOM 711 CD GLU A 38 22.519 -2.595 -7.474 1.00 0.00 C ATOM 712 OE1 GLU A 38 21.352 -2.158 -7.394 1.00 0.00 O ATOM 713 OE2 GLU A 38 22.907 -3.347 -8.393 1.00 0.00 O ATOM 714 OXT GLU A 38 24.794 1.963 -4.305 1.00 0.00 O ATOM 0 H GLU A 38 22.766 -0.133 -3.638 1.00 0.00 H new ATOM 0 HA GLU A 38 25.252 -0.976 -4.944 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.395 -0.518 -5.688 1.00 0.00 H new ATOM 0 HB3 GLU A 38 23.580 -0.121 -6.917 1.00 0.00 H new ATOM 0 HG2 GLU A 38 24.524 -2.407 -6.752 1.00 0.00 H new ATOM 0 HG3 GLU A 38 23.350 -2.807 -5.514 1.00 0.00 H new