USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.971 K(o=-0.97,f=-0.28) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.33 K(o=-1.3,f=1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.44! C(o=-3.4!,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+ -178:sc= 0 (180deg=-0.0081) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.659 -3.583 4.782 1.00 0.00 N ATOM 51 CA LYS A 4 -21.546 -4.526 4.831 1.00 0.00 C ATOM 52 C LYS A 4 -20.726 -4.488 3.554 1.00 0.00 C ATOM 53 O LYS A 4 -19.590 -4.952 3.530 1.00 0.00 O ATOM 54 CB LYS A 4 -22.075 -5.938 5.048 1.00 0.00 C ATOM 55 CG LYS A 4 -22.846 -6.110 6.347 1.00 0.00 C ATOM 56 CD LYS A 4 -23.112 -7.576 6.651 1.00 0.00 C ATOM 57 CE LYS A 4 -24.590 -7.838 6.892 1.00 0.00 C ATOM 58 NZ LYS A 4 -25.268 -8.361 5.672 1.00 0.00 N ATOM 0 HA LYS A 4 -20.901 -4.236 5.660 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.723 -6.206 4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -21.238 -6.636 5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -22.283 -5.664 7.167 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -23.793 -5.574 6.282 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -22.764 -8.190 5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -22.541 -7.876 7.530 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -24.704 -8.554 7.706 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -25.075 -6.915 7.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -26.274 -8.527 5.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -25.182 -7.667 4.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -24.822 -9.255 5.383 1.00 0.00 H new ATOM 72 N GLN A 5 -21.308 -3.953 2.491 1.00 0.00 N ATOM 73 CA GLN A 5 -20.629 -3.883 1.213 1.00 0.00 C ATOM 74 C GLN A 5 -19.813 -2.610 1.099 1.00 0.00 C ATOM 75 O GLN A 5 -18.790 -2.578 0.419 1.00 0.00 O ATOM 76 CB GLN A 5 -21.673 -4.018 0.096 1.00 0.00 C ATOM 77 CG GLN A 5 -21.799 -2.832 -0.853 1.00 0.00 C ATOM 78 CD GLN A 5 -20.998 -2.968 -2.109 1.00 0.00 C ATOM 79 OE1 GLN A 5 -21.487 -2.684 -3.201 1.00 0.00 O ATOM 80 NE2 GLN A 5 -19.777 -3.398 -1.978 1.00 0.00 N ATOM 0 H GLN A 5 -22.250 -3.562 2.492 1.00 0.00 H new ATOM 0 HA GLN A 5 -19.917 -4.703 1.121 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.433 -4.904 -0.492 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.646 -4.194 0.555 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.849 -2.701 -1.116 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.486 -1.928 -0.331 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.412 -3.622 -1.052 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.185 -3.511 -2.801 1.00 0.00 H new ATOM 89 N ILE A 6 -20.243 -1.577 1.801 1.00 0.00 N ATOM 90 CA ILE A 6 -19.521 -0.331 1.795 1.00 0.00 C ATOM 91 C ILE A 6 -18.489 -0.331 2.915 1.00 0.00 C ATOM 92 O ILE A 6 -17.452 0.325 2.827 1.00 0.00 O ATOM 93 CB ILE A 6 -20.433 0.890 1.930 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.581 0.661 2.910 1.00 0.00 C ATOM 95 CG2 ILE A 6 -20.952 1.274 0.564 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.117 0.275 4.291 1.00 0.00 C ATOM 0 H ILE A 6 -21.084 -1.582 2.377 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.029 -0.252 0.825 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.844 1.709 2.343 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.180 1.569 2.976 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.231 -0.122 2.521 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.603 2.144 0.653 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.113 1.514 -0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.515 0.442 0.141 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.982 0.127 4.937 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.543 -0.650 4.237 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.490 1.068 4.699 1.00 0.00 H new ATOM 108 N VAL A 7 -18.770 -1.125 3.950 1.00 0.00 N ATOM 109 CA VAL A 7 -17.881 -1.285 5.073 1.00 0.00 C ATOM 110 C VAL A 7 -16.755 -2.195 4.637 1.00 0.00 C ATOM 111 O VAL A 7 -15.594 -1.965 4.937 1.00 0.00 O ATOM 112 CB VAL A 7 -18.624 -1.885 6.281 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.644 -3.408 6.237 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.999 -1.392 7.557 1.00 0.00 C ATOM 0 H VAL A 7 -19.628 -1.672 4.021 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.491 -0.316 5.385 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.662 -1.554 6.240 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -19.178 -3.790 7.107 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -19.147 -3.739 5.329 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.622 -3.786 6.244 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.527 -1.819 8.410 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.952 -1.695 7.590 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -18.064 -0.305 7.597 1.00 0.00 H new ATOM 124 N TYR A 8 -17.139 -3.196 3.855 1.00 0.00 N ATOM 125 CA TYR A 8 -16.206 -4.139 3.270 1.00 0.00 C ATOM 126 C TYR A 8 -15.257 -3.359 2.405 1.00 0.00 C ATOM 127 O TYR A 8 -14.039 -3.491 2.493 1.00 0.00 O ATOM 128 CB TYR A 8 -16.945 -5.133 2.396 1.00 0.00 C ATOM 129 CG TYR A 8 -16.916 -6.501 2.978 1.00 0.00 C ATOM 130 CD1 TYR A 8 -15.743 -7.000 3.494 1.00 0.00 C ATOM 131 CD2 TYR A 8 -18.052 -7.278 3.056 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.689 -8.214 4.067 1.00 0.00 C ATOM 133 CE2 TYR A 8 -18.014 -8.515 3.626 1.00 0.00 C ATOM 134 CZ TYR A 8 -16.826 -8.993 4.140 1.00 0.00 C ATOM 135 OH TYR A 8 -16.775 -10.236 4.727 1.00 0.00 O ATOM 0 H TYR A 8 -18.113 -3.374 3.610 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.681 -4.679 4.058 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -17.979 -4.811 2.273 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.496 -5.150 1.403 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -14.845 -6.403 3.437 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -18.984 -6.902 2.660 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.756 -8.580 4.470 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -18.909 -9.118 3.675 1.00 0.00 H new ATOM 0 HH TYR A 8 -17.663 -10.649 4.695 1.00 0.00 H new ATOM 145 N TRP A 9 -15.858 -2.496 1.594 1.00 0.00 N ATOM 146 CA TRP A 9 -15.113 -1.621 0.717 1.00 0.00 C ATOM 147 C TRP A 9 -14.234 -0.760 1.566 1.00 0.00 C ATOM 148 O TRP A 9 -13.004 -0.804 1.523 1.00 0.00 O ATOM 149 CB TRP A 9 -16.078 -0.707 -0.024 1.00 0.00 C ATOM 150 CG TRP A 9 -16.246 -1.068 -1.420 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.337 -1.561 -2.011 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.262 -0.949 -2.396 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.071 -1.765 -3.348 1.00 0.00 N ATOM 154 CE2 TRP A 9 -15.797 -1.391 -3.597 1.00 0.00 C ATOM 155 CE3 TRP A 9 -13.977 -0.503 -2.343 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.072 -1.402 -4.768 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.237 -0.505 -3.497 1.00 0.00 C ATOM 158 CH2 TRP A 9 -13.796 -0.955 -4.704 1.00 0.00 C ATOM 0 H TRP A 9 -16.870 -2.389 1.531 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.533 -2.211 0.007 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.048 -0.735 0.472 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.717 0.320 0.039 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.277 -1.767 -1.520 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -17.727 -2.137 -4.035 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.550 -0.156 -1.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.502 -1.751 -5.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.215 -0.157 -3.478 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.195 -0.944 -5.601 1.00 0.00 H new ATOM 169 N LYS A 10 -14.935 0.014 2.352 1.00 0.00 N ATOM 170 CA LYS A 10 -14.340 0.938 3.288 1.00 0.00 C ATOM 171 C LYS A 10 -13.242 0.261 4.097 1.00 0.00 C ATOM 172 O LYS A 10 -12.135 0.773 4.201 1.00 0.00 O ATOM 173 CB LYS A 10 -15.427 1.482 4.215 1.00 0.00 C ATOM 174 CG LYS A 10 -14.891 2.242 5.407 1.00 0.00 C ATOM 175 CD LYS A 10 -15.567 1.812 6.698 1.00 0.00 C ATOM 176 CE LYS A 10 -14.607 1.871 7.876 1.00 0.00 C ATOM 177 NZ LYS A 10 -14.414 3.263 8.366 1.00 0.00 N ATOM 0 H LYS A 10 -15.955 0.022 2.362 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.886 1.761 2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.083 2.138 3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.037 0.651 4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.816 2.081 5.488 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.043 3.311 5.255 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.424 2.456 6.893 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.949 0.797 6.589 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.989 1.250 8.687 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.644 1.453 7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.753 3.260 9.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.026 3.850 7.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.328 3.653 8.672 1.00 0.00 H new ATOM 191 N GLN A 11 -13.549 -0.898 4.659 1.00 0.00 N ATOM 192 CA GLN A 11 -12.569 -1.625 5.457 1.00 0.00 C ATOM 193 C GLN A 11 -11.528 -2.301 4.578 1.00 0.00 C ATOM 194 O GLN A 11 -10.660 -3.027 5.057 1.00 0.00 O ATOM 195 CB GLN A 11 -13.258 -2.643 6.368 1.00 0.00 C ATOM 196 CG GLN A 11 -13.680 -3.920 5.655 1.00 0.00 C ATOM 197 CD GLN A 11 -14.103 -5.045 6.599 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.588 -6.081 6.142 1.00 0.00 O ATOM 199 NE2 GLN A 11 -13.920 -4.873 7.917 1.00 0.00 N ATOM 0 H GLN A 11 -14.458 -1.353 4.580 1.00 0.00 H new ATOM 0 HA GLN A 11 -12.050 -0.901 6.085 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.584 -2.900 7.185 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -14.138 -2.180 6.815 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.507 -3.693 4.983 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.853 -4.269 5.036 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.516 -4.004 8.267 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.185 -5.611 8.569 1.00 0.00 H new ATOM 208 N TRP A 12 -11.621 -2.049 3.293 1.00 0.00 N ATOM 209 CA TRP A 12 -10.685 -2.595 2.332 1.00 0.00 C ATOM 210 C TRP A 12 -9.818 -1.493 1.746 1.00 0.00 C ATOM 211 O TRP A 12 -8.637 -1.700 1.526 1.00 0.00 O ATOM 212 CB TRP A 12 -11.439 -3.322 1.231 1.00 0.00 C ATOM 213 CG TRP A 12 -10.567 -4.195 0.460 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.467 -5.524 0.540 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.650 -3.767 -0.494 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.499 -5.966 -0.314 1.00 0.00 N ATOM 217 CE2 TRP A 12 -8.984 -4.889 -0.975 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.347 -2.524 -0.968 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.000 -4.805 -1.937 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.366 -2.406 -1.936 1.00 0.00 C ATOM 221 CH2 TRP A 12 -7.695 -3.557 -2.417 1.00 0.00 C ATOM 0 H TRP A 12 -12.346 -1.461 2.882 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.033 -3.306 2.841 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.245 -3.910 1.670 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -11.902 -2.593 0.566 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.063 -6.154 1.184 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.210 -6.936 -0.437 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.862 -1.651 -0.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.490 -5.686 -2.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.111 -1.432 -2.327 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.931 -3.450 -3.173 1.00 0.00 H new ATOM 232 N LEU A 13 -10.389 -0.317 1.510 1.00 0.00 N ATOM 233 CA LEU A 13 -9.624 0.793 0.963 1.00 0.00 C ATOM 234 C LEU A 13 -9.163 1.720 2.073 1.00 0.00 C ATOM 235 O LEU A 13 -8.323 2.583 1.852 1.00 0.00 O ATOM 236 CB LEU A 13 -10.450 1.566 -0.065 1.00 0.00 C ATOM 237 CG LEU A 13 -9.669 2.593 -0.886 1.00 0.00 C ATOM 238 CD1 LEU A 13 -8.989 1.924 -2.070 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.590 3.708 -1.359 1.00 0.00 C ATOM 0 H LEU A 13 -11.372 -0.110 1.688 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.746 0.386 0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.911 0.853 -0.748 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.260 2.079 0.454 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.899 3.029 -0.250 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.438 2.670 -2.643 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.299 1.161 -1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.742 1.461 -2.708 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.018 4.430 -1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.382 3.287 -1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.031 4.206 -0.496 1.00 0.00 H new ATOM 251 N SER A 14 -9.696 1.530 3.274 1.00 0.00 N ATOM 252 CA SER A 14 -9.296 2.355 4.398 1.00 0.00 C ATOM 253 C SER A 14 -8.035 1.797 5.017 1.00 0.00 C ATOM 254 O SER A 14 -7.102 2.533 5.318 1.00 0.00 O ATOM 255 CB SER A 14 -10.402 2.438 5.452 1.00 0.00 C ATOM 256 OG SER A 14 -10.553 3.762 5.931 1.00 0.00 O ATOM 0 H SER A 14 -10.397 0.821 3.489 1.00 0.00 H new ATOM 0 HA SER A 14 -9.108 3.363 4.029 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.343 2.094 5.023 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.167 1.772 6.283 1.00 0.00 H new ATOM 0 HG SER A 14 -11.267 3.788 6.602 1.00 0.00 H new ATOM 262 N LEU A 15 -8.022 0.489 5.201 1.00 0.00 N ATOM 263 CA LEU A 15 -6.887 -0.189 5.772 1.00 0.00 C ATOM 264 C LEU A 15 -5.851 -0.492 4.718 1.00 0.00 C ATOM 265 O LEU A 15 -4.711 -0.044 4.813 1.00 0.00 O ATOM 266 CB LEU A 15 -7.353 -1.470 6.441 1.00 0.00 C ATOM 267 CG LEU A 15 -8.478 -1.277 7.447 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.319 0.037 8.195 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.794 -1.310 6.714 1.00 0.00 C ATOM 0 H LEU A 15 -8.799 -0.126 4.958 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.424 0.461 6.514 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.685 -2.168 5.672 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.505 -1.932 6.946 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.445 -2.080 8.183 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.136 0.151 8.908 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.369 0.039 8.729 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.339 0.864 7.486 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.610 -1.173 7.424 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.819 -0.510 5.974 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.907 -2.271 6.213 1.00 0.00 H new ATOM 281 N ARG A 16 -6.250 -1.243 3.709 1.00 0.00 N ATOM 282 CA ARG A 16 -5.330 -1.597 2.629 1.00 0.00 C ATOM 283 C ARG A 16 -4.551 -0.378 2.169 1.00 0.00 C ATOM 284 O ARG A 16 -3.403 -0.474 1.753 1.00 0.00 O ATOM 285 CB ARG A 16 -6.076 -2.210 1.447 1.00 0.00 C ATOM 286 CG ARG A 16 -6.380 -3.690 1.608 1.00 0.00 C ATOM 287 CD ARG A 16 -5.140 -4.480 1.999 1.00 0.00 C ATOM 288 NE ARG A 16 -5.314 -5.914 1.786 1.00 0.00 N ATOM 289 CZ ARG A 16 -6.098 -6.687 2.534 1.00 0.00 C ATOM 290 NH1 ARG A 16 -6.780 -6.170 3.548 1.00 0.00 N ATOM 291 NH2 ARG A 16 -6.202 -7.982 2.266 1.00 0.00 N ATOM 0 H ARG A 16 -7.193 -1.619 3.609 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.633 -2.339 3.020 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.012 -1.671 1.303 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.483 -2.068 0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.150 -3.823 2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.782 -4.083 0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.288 -4.128 1.417 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.908 -4.295 3.048 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.804 -6.350 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.705 -5.175 3.758 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.379 -6.768 4.117 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.681 -8.385 1.487 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.803 -8.575 2.839 1.00 0.00 H new ATOM 305 N ASN A 17 -5.200 0.762 2.263 1.00 0.00 N ATOM 306 CA ASN A 17 -4.619 2.028 1.878 1.00 0.00 C ATOM 307 C ASN A 17 -3.320 2.290 2.633 1.00 0.00 C ATOM 308 O ASN A 17 -2.235 2.107 2.081 1.00 0.00 O ATOM 309 CB ASN A 17 -5.631 3.122 2.150 1.00 0.00 C ATOM 310 CG ASN A 17 -6.217 3.711 0.892 1.00 0.00 C ATOM 311 OD1 ASN A 17 -5.906 3.281 -0.218 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.074 4.701 1.066 1.00 0.00 N ATOM 0 H ASN A 17 -6.155 0.836 2.612 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.373 2.008 0.816 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.436 2.719 2.765 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.154 3.914 2.727 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.511 5.145 0.258 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.299 5.021 2.008 1.00 0.00 H new ATOM 319 N PRO A 18 -3.395 2.717 3.911 1.00 0.00 N ATOM 320 CA PRO A 18 -2.221 2.984 4.702 1.00 0.00 C ATOM 321 C PRO A 18 -1.263 1.820 4.670 1.00 0.00 C ATOM 322 O PRO A 18 -0.061 1.977 4.878 1.00 0.00 O ATOM 323 CB PRO A 18 -2.741 3.205 6.123 1.00 0.00 C ATOM 324 CG PRO A 18 -4.139 2.725 6.083 1.00 0.00 C ATOM 325 CD PRO A 18 -4.595 2.973 4.683 1.00 0.00 C ATOM 0 HA PRO A 18 -1.671 3.845 4.322 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.151 2.650 6.853 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.690 4.257 6.406 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.200 1.666 6.336 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.760 3.260 6.801 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.410 2.308 4.398 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.954 3.993 4.548 1.00 0.00 H new ATOM 333 N ILE A 19 -1.817 0.648 4.402 1.00 0.00 N ATOM 334 CA ILE A 19 -1.006 -0.569 4.341 1.00 0.00 C ATOM 335 C ILE A 19 -0.178 -0.600 3.067 1.00 0.00 C ATOM 336 O ILE A 19 0.945 -1.100 3.043 1.00 0.00 O ATOM 337 CB ILE A 19 -1.868 -1.843 4.433 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.694 -1.821 5.718 1.00 0.00 C ATOM 339 CG2 ILE A 19 -0.995 -3.094 4.384 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.503 -3.080 5.946 1.00 0.00 C ATOM 0 H ILE A 19 -2.812 0.508 4.225 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.340 -0.551 5.204 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.543 -1.868 3.577 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.026 -1.671 6.566 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.370 -0.966 5.690 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.626 -3.981 4.451 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.439 -3.113 3.446 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.296 -3.083 5.220 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.062 -2.989 6.877 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.197 -3.221 5.118 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.833 -3.937 6.007 1.00 0.00 H new ATOM 352 N LEU A 20 -0.726 -0.030 2.019 1.00 0.00 N ATOM 353 CA LEU A 20 -0.023 0.035 0.752 1.00 0.00 C ATOM 354 C LEU A 20 1.086 1.049 0.893 1.00 0.00 C ATOM 355 O LEU A 20 2.240 0.809 0.558 1.00 0.00 O ATOM 356 CB LEU A 20 -0.956 0.422 -0.401 1.00 0.00 C ATOM 357 CG LEU A 20 -2.151 -0.507 -0.632 1.00 0.00 C ATOM 358 CD1 LEU A 20 -2.427 -0.665 -2.119 1.00 0.00 C ATOM 359 CD2 LEU A 20 -1.919 -1.867 0.014 1.00 0.00 C ATOM 0 H LEU A 20 -1.653 0.395 2.015 1.00 0.00 H new ATOM 0 HA LEU A 20 0.378 -0.949 0.512 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.332 1.428 -0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.370 0.464 -1.319 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.025 -0.054 -0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.280 -1.329 -2.262 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.649 0.310 -2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.551 -1.089 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.783 -2.507 -0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.030 -2.328 -0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.778 -1.741 1.087 1.00 0.00 H new ATOM 371 N VAL A 21 0.736 2.157 1.486 1.00 0.00 N ATOM 372 CA VAL A 21 1.679 3.181 1.774 1.00 0.00 C ATOM 373 C VAL A 21 2.811 2.578 2.569 1.00 0.00 C ATOM 374 O VAL A 21 3.989 2.684 2.232 1.00 0.00 O ATOM 375 CB VAL A 21 0.999 4.181 2.670 1.00 0.00 C ATOM 376 CG1 VAL A 21 2.018 4.837 3.561 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.183 5.163 1.860 1.00 0.00 C ATOM 0 H VAL A 21 -0.217 2.368 1.781 1.00 0.00 H new ATOM 0 HA VAL A 21 2.044 3.637 0.854 1.00 0.00 H new ATOM 0 HB VAL A 21 0.287 3.673 3.320 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.523 5.561 4.209 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.509 4.079 4.172 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.762 5.347 2.949 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.299 5.875 2.530 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.837 5.698 1.171 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.578 4.625 1.295 1.00 0.00 H new ATOM 387 N PHE A 22 2.387 1.926 3.640 1.00 0.00 N ATOM 388 CA PHE A 22 3.259 1.267 4.560 1.00 0.00 C ATOM 389 C PHE A 22 4.155 0.302 3.826 1.00 0.00 C ATOM 390 O PHE A 22 5.267 0.025 4.261 1.00 0.00 O ATOM 391 CB PHE A 22 2.391 0.538 5.556 1.00 0.00 C ATOM 392 CG PHE A 22 2.877 -0.807 5.815 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.052 -0.984 6.476 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.177 -1.873 5.351 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.539 -2.243 6.691 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.641 -3.143 5.547 1.00 0.00 C ATOM 397 CZ PHE A 22 3.831 -3.336 6.223 1.00 0.00 C ATOM 0 H PHE A 22 1.401 1.847 3.887 1.00 0.00 H new ATOM 0 HA PHE A 22 3.900 1.985 5.071 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.360 1.099 6.490 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.369 0.489 5.180 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.603 -0.126 6.833 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.248 -1.716 4.824 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.469 -2.384 7.222 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.082 -3.990 5.177 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.207 -4.335 6.385 1.00 0.00 H new ATOM 407 N LEU A 23 3.678 -0.198 2.702 1.00 0.00 N ATOM 408 CA LEU A 23 4.499 -1.122 1.930 1.00 0.00 C ATOM 409 C LEU A 23 5.278 -0.346 0.872 1.00 0.00 C ATOM 410 O LEU A 23 6.313 -0.795 0.380 1.00 0.00 O ATOM 411 CB LEU A 23 3.640 -2.243 1.328 1.00 0.00 C ATOM 412 CG LEU A 23 3.498 -2.216 -0.182 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.489 -3.621 -0.766 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.237 -1.477 -0.511 1.00 0.00 C ATOM 0 H LEU A 23 2.759 0.008 2.310 1.00 0.00 H new ATOM 0 HA LEU A 23 5.221 -1.608 2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.069 -3.202 1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.645 -2.192 1.770 1.00 0.00 H new ATOM 0 HG LEU A 23 4.354 -1.708 -0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.386 -3.564 -1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.423 -4.125 -0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.652 -4.182 -0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.108 -1.441 -1.593 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.387 -1.990 -0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.298 -0.462 -0.119 1.00 0.00 H new ATOM 426 N LYS A 24 4.772 0.839 0.560 1.00 0.00 N ATOM 427 CA LYS A 24 5.370 1.729 -0.387 1.00 0.00 C ATOM 428 C LYS A 24 6.603 2.357 0.221 1.00 0.00 C ATOM 429 O LYS A 24 7.646 2.475 -0.420 1.00 0.00 O ATOM 430 CB LYS A 24 4.330 2.787 -0.733 1.00 0.00 C ATOM 431 CG LYS A 24 3.840 2.674 -2.146 1.00 0.00 C ATOM 432 CD LYS A 24 2.432 2.113 -2.175 1.00 0.00 C ATOM 433 CE LYS A 24 1.387 3.218 -2.181 1.00 0.00 C ATOM 434 NZ LYS A 24 0.427 3.069 -3.308 1.00 0.00 N ATOM 0 H LYS A 24 3.915 1.203 0.975 1.00 0.00 H new ATOM 0 HA LYS A 24 5.677 1.202 -1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.485 2.697 -0.051 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.759 3.777 -0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.857 3.654 -2.623 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.507 2.029 -2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.307 1.489 -3.060 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.278 1.471 -1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.843 3.208 -1.237 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.883 4.186 -2.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.268 3.842 -3.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.943 3.104 -4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.065 2.157 -3.226 1.00 0.00 H new ATOM 448 N THR A 25 6.462 2.733 1.480 1.00 0.00 N ATOM 449 CA THR A 25 7.534 3.332 2.237 1.00 0.00 C ATOM 450 C THR A 25 8.620 2.307 2.501 1.00 0.00 C ATOM 451 O THR A 25 9.801 2.578 2.313 1.00 0.00 O ATOM 452 CB THR A 25 7.002 3.884 3.558 1.00 0.00 C ATOM 453 OG1 THR A 25 8.067 4.302 4.394 1.00 0.00 O ATOM 454 CG2 THR A 25 6.174 2.881 4.334 1.00 0.00 C ATOM 0 H THR A 25 5.593 2.628 2.004 1.00 0.00 H new ATOM 0 HA THR A 25 7.956 4.153 1.658 1.00 0.00 H new ATOM 0 HB THR A 25 6.364 4.724 3.284 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.705 4.654 5.234 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.827 3.336 5.262 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.315 2.577 3.735 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.783 2.007 4.565 1.00 0.00 H new ATOM 462 N ARG A 26 8.222 1.107 2.913 1.00 0.00 N ATOM 463 CA ARG A 26 9.189 0.054 3.160 1.00 0.00 C ATOM 464 C ARG A 26 9.996 -0.194 1.895 1.00 0.00 C ATOM 465 O ARG A 26 11.207 -0.382 1.930 1.00 0.00 O ATOM 466 CB ARG A 26 8.456 -1.218 3.562 1.00 0.00 C ATOM 467 CG ARG A 26 7.832 -1.176 4.951 1.00 0.00 C ATOM 468 CD ARG A 26 8.753 -0.555 5.991 1.00 0.00 C ATOM 469 NE ARG A 26 9.422 -1.566 6.809 1.00 0.00 N ATOM 470 CZ ARG A 26 10.529 -2.208 6.442 1.00 0.00 C ATOM 471 NH1 ARG A 26 11.095 -1.955 5.268 1.00 0.00 N ATOM 472 NH2 ARG A 26 11.072 -3.108 7.251 1.00 0.00 N ATOM 0 H ARG A 26 7.250 0.846 3.080 1.00 0.00 H new ATOM 0 HA ARG A 26 9.862 0.351 3.964 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.672 -1.417 2.831 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.154 -2.054 3.516 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.902 -0.608 4.910 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.574 -2.189 5.259 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.502 0.059 5.491 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.176 0.108 6.636 1.00 0.00 H new ATOM 0 HE ARG A 26 9.015 -1.793 7.716 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.682 -1.265 4.641 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.943 -2.451 4.993 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.641 -3.308 8.154 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.920 -3.600 6.970 1.00 0.00 H new ATOM 486 N VAL A 27 9.286 -0.154 0.782 1.00 0.00 N ATOM 487 CA VAL A 27 9.848 -0.339 -0.537 1.00 0.00 C ATOM 488 C VAL A 27 10.630 0.901 -0.959 1.00 0.00 C ATOM 489 O VAL A 27 11.478 0.849 -1.844 1.00 0.00 O ATOM 490 CB VAL A 27 8.690 -0.571 -1.519 1.00 0.00 C ATOM 491 CG1 VAL A 27 8.982 0.035 -2.871 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.372 -2.052 -1.632 1.00 0.00 C ATOM 0 H VAL A 27 8.280 0.012 0.774 1.00 0.00 H new ATOM 0 HA VAL A 27 10.528 -1.191 -0.533 1.00 0.00 H new ATOM 0 HB VAL A 27 7.808 -0.066 -1.124 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.142 -0.148 -3.541 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.133 1.109 -2.763 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.882 -0.418 -3.286 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.549 -2.195 -2.332 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.251 -2.587 -1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.087 -2.439 -0.654 1.00 0.00 H new ATOM 502 N LEU A 28 10.318 2.011 -0.301 1.00 0.00 N ATOM 503 CA LEU A 28 10.930 3.286 -0.548 1.00 0.00 C ATOM 504 C LEU A 28 12.239 3.351 0.196 1.00 0.00 C ATOM 505 O LEU A 28 13.283 3.655 -0.369 1.00 0.00 O ATOM 506 CB LEU A 28 9.952 4.383 -0.092 1.00 0.00 C ATOM 507 CG LEU A 28 10.280 5.111 1.215 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.634 5.801 1.140 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.190 6.120 1.554 1.00 0.00 C ATOM 0 H LEU A 28 9.613 2.037 0.436 1.00 0.00 H new ATOM 0 HA LEU A 28 11.143 3.431 -1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.884 5.127 -0.886 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.964 3.934 0.010 1.00 0.00 H new ATOM 0 HG LEU A 28 10.326 4.364 2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.837 6.308 2.083 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.410 5.059 0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.626 6.530 0.330 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.441 6.627 2.486 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.111 6.853 0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.238 5.602 1.668 1.00 0.00 H new ATOM 521 N LYS A 29 12.157 3.023 1.467 1.00 0.00 N ATOM 522 CA LYS A 29 13.321 3.005 2.330 1.00 0.00 C ATOM 523 C LYS A 29 14.235 1.884 1.899 1.00 0.00 C ATOM 524 O LYS A 29 15.439 1.917 2.127 1.00 0.00 O ATOM 525 CB LYS A 29 12.927 2.886 3.814 1.00 0.00 C ATOM 526 CG LYS A 29 12.395 1.521 4.236 1.00 0.00 C ATOM 527 CD LYS A 29 13.516 0.581 4.655 1.00 0.00 C ATOM 528 CE LYS A 29 14.123 0.996 5.986 1.00 0.00 C ATOM 529 NZ LYS A 29 15.605 0.857 5.988 1.00 0.00 N ATOM 0 H LYS A 29 11.287 2.762 1.931 1.00 0.00 H new ATOM 0 HA LYS A 29 13.853 3.952 2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.798 3.124 4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.169 3.638 4.034 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.696 1.644 5.063 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.838 1.077 3.411 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.130 -0.436 4.731 1.00 0.00 H new ATOM 0 HD3 LYS A 29 14.290 0.572 3.888 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.855 2.031 6.200 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.700 0.386 6.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 15.977 1.117 6.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 15.862 -0.128 5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 16.014 1.485 5.266 1.00 0.00 H new ATOM 543 N ARG A 30 13.643 0.925 1.213 1.00 0.00 N ATOM 544 CA ARG A 30 14.357 -0.188 0.670 1.00 0.00 C ATOM 545 C ARG A 30 14.972 0.248 -0.638 1.00 0.00 C ATOM 546 O ARG A 30 16.051 -0.190 -1.014 1.00 0.00 O ATOM 547 CB ARG A 30 13.381 -1.325 0.458 1.00 0.00 C ATOM 548 CG ARG A 30 13.184 -2.161 1.696 1.00 0.00 C ATOM 549 CD ARG A 30 13.720 -3.573 1.524 1.00 0.00 C ATOM 550 NE ARG A 30 14.126 -4.164 2.798 1.00 0.00 N ATOM 551 CZ ARG A 30 13.270 -4.576 3.730 1.00 0.00 C ATOM 552 NH1 ARG A 30 11.962 -4.465 3.536 1.00 0.00 N ATOM 553 NH2 ARG A 30 13.722 -5.102 4.860 1.00 0.00 N ATOM 0 H ARG A 30 12.641 0.907 1.021 1.00 0.00 H new ATOM 0 HA ARG A 30 15.146 -0.527 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.420 -0.919 0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.740 -1.961 -0.351 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.685 -1.684 2.539 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.122 -2.204 1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.955 -4.197 1.062 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.572 -3.557 0.844 1.00 0.00 H new ATOM 0 HE ARG A 30 15.124 -4.267 2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.607 -4.062 2.669 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.311 -4.783 4.254 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.726 -5.191 5.015 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.066 -5.418 5.574 1.00 0.00 H new ATOM 567 N TRP A 31 14.270 1.173 -1.283 1.00 0.00 N ATOM 568 CA TRP A 31 14.675 1.774 -2.495 1.00 0.00 C ATOM 569 C TRP A 31 15.822 2.700 -2.183 1.00 0.00 C ATOM 570 O TRP A 31 16.841 2.701 -2.868 1.00 0.00 O ATOM 571 CB TRP A 31 13.493 2.525 -3.037 1.00 0.00 C ATOM 572 CG TRP A 31 13.145 2.051 -4.351 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.250 1.133 -4.652 1.00 0.00 C ATOM 574 CD2 TRP A 31 13.748 2.449 -5.521 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.225 0.930 -5.999 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.158 1.752 -6.563 1.00 0.00 C ATOM 577 CE3 TRP A 31 14.730 3.348 -5.751 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.536 1.937 -7.873 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.140 3.562 -7.054 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.536 2.853 -8.112 1.00 0.00 C ATOM 0 H TRP A 31 13.373 1.520 -0.942 1.00 0.00 H new ATOM 0 HA TRP A 31 15.005 1.047 -3.238 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.642 2.407 -2.366 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.721 3.590 -3.078 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.627 0.617 -3.936 1.00 0.00 H new ATOM 0 HE1 TRP A 31 11.617 0.280 -6.497 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.185 3.888 -4.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.069 1.388 -8.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 15.925 4.274 -7.262 1.00 0.00 H new ATOM 0 HH2 TRP A 31 14.863 3.031 -9.126 1.00 0.00 H new ATOM 591 N ARG A 32 15.670 3.444 -1.081 1.00 0.00 N ATOM 592 CA ARG A 32 16.712 4.324 -0.618 1.00 0.00 C ATOM 593 C ARG A 32 17.948 3.495 -0.353 1.00 0.00 C ATOM 594 O ARG A 32 19.040 3.766 -0.842 1.00 0.00 O ATOM 595 CB ARG A 32 16.236 4.929 0.668 1.00 0.00 C ATOM 596 CG ARG A 32 15.057 5.852 0.472 1.00 0.00 C ATOM 597 CD ARG A 32 14.546 6.381 1.791 1.00 0.00 C ATOM 598 NE ARG A 32 15.579 7.094 2.540 1.00 0.00 N ATOM 599 CZ ARG A 32 15.384 7.632 3.742 1.00 0.00 C ATOM 600 NH1 ARG A 32 14.197 7.550 4.329 1.00 0.00 N ATOM 601 NH2 ARG A 32 16.379 8.258 4.358 1.00 0.00 N ATOM 0 H ARG A 32 14.829 3.444 -0.503 1.00 0.00 H new ATOM 0 HA ARG A 32 16.941 5.100 -1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.959 4.133 1.359 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.054 5.482 1.130 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.348 6.685 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.257 5.319 -0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.704 7.050 1.610 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.171 5.552 2.392 1.00 0.00 H new ATOM 0 HE ARG A 32 16.503 7.185 2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.428 7.073 3.859 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.054 7.964 5.250 1.00 0.00 H new ATOM 0 HH21 ARG A 32 17.293 8.327 3.910 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.230 8.670 5.279 1.00 0.00 H new ATOM 615 N LEU A 33 17.705 2.454 0.414 1.00 0.00 N ATOM 616 CA LEU A 33 18.667 1.476 0.810 1.00 0.00 C ATOM 617 C LEU A 33 19.263 0.803 -0.386 1.00 0.00 C ATOM 618 O LEU A 33 20.464 0.570 -0.480 1.00 0.00 O ATOM 619 CB LEU A 33 17.877 0.475 1.624 1.00 0.00 C ATOM 620 CG LEU A 33 17.695 0.829 3.085 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.459 -0.126 3.989 1.00 0.00 C ATOM 622 CD2 LEU A 33 18.104 2.268 3.329 1.00 0.00 C ATOM 0 H LEU A 33 16.777 2.267 0.793 1.00 0.00 H new ATOM 0 HA LEU A 33 19.493 1.918 1.368 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.893 0.358 1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.374 -0.493 1.561 1.00 0.00 H new ATOM 0 HG LEU A 33 16.639 0.725 3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.306 0.158 5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.098 -1.142 3.833 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.522 -0.079 3.753 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.969 2.511 4.383 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.152 2.400 3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.486 2.930 2.722 1.00 0.00 H new ATOM 634 N PHE A 34 18.386 0.527 -1.305 1.00 0.00 N ATOM 635 CA PHE A 34 18.754 -0.109 -2.547 1.00 0.00 C ATOM 636 C PHE A 34 19.520 0.863 -3.382 1.00 0.00 C ATOM 637 O PHE A 34 20.310 0.502 -4.256 1.00 0.00 O ATOM 638 CB PHE A 34 17.514 -0.584 -3.255 1.00 0.00 C ATOM 639 CG PHE A 34 17.309 -2.023 -3.059 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.635 -2.571 -1.849 1.00 0.00 C ATOM 641 CD2 PHE A 34 16.828 -2.821 -4.063 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.485 -3.909 -1.627 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.671 -4.168 -3.861 1.00 0.00 C ATOM 644 CZ PHE A 34 17.000 -4.723 -2.635 1.00 0.00 C ATOM 0 H PHE A 34 17.391 0.735 -1.220 1.00 0.00 H new ATOM 0 HA PHE A 34 19.386 -0.976 -2.358 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.648 -0.037 -2.883 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.595 -0.367 -4.320 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.015 -1.938 -1.061 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.571 -2.387 -5.018 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.744 -4.331 -0.667 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.292 -4.794 -4.655 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.879 -5.783 -2.467 1.00 0.00 H new ATOM 654 N SER A 35 19.289 2.111 -3.060 1.00 0.00 N ATOM 655 CA SER A 35 19.975 3.206 -3.755 1.00 0.00 C ATOM 656 C SER A 35 21.253 3.602 -3.023 1.00 0.00 C ATOM 657 O SER A 35 22.195 4.099 -3.640 1.00 0.00 O ATOM 658 CB SER A 35 19.080 4.437 -3.941 1.00 0.00 C ATOM 659 OG SER A 35 19.101 4.875 -5.288 1.00 0.00 O ATOM 0 H SER A 35 18.640 2.407 -2.330 1.00 0.00 H new ATOM 0 HA SER A 35 20.229 2.830 -4.746 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.058 4.197 -3.648 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.419 5.241 -3.287 1.00 0.00 H new ATOM 0 HG SER A 35 18.523 5.660 -5.386 1.00 0.00 H new ATOM 665 N LYS A 36 21.298 3.374 -1.710 1.00 0.00 N ATOM 666 CA LYS A 36 22.489 3.714 -0.936 1.00 0.00 C ATOM 667 C LYS A 36 23.467 2.557 -0.941 1.00 0.00 C ATOM 668 O LYS A 36 24.673 2.738 -1.109 1.00 0.00 O ATOM 669 CB LYS A 36 22.126 4.100 0.502 1.00 0.00 C ATOM 670 CG LYS A 36 20.960 5.059 0.591 1.00 0.00 C ATOM 671 CD LYS A 36 21.403 6.438 1.048 1.00 0.00 C ATOM 672 CE LYS A 36 22.190 7.149 -0.042 1.00 0.00 C ATOM 673 NZ LYS A 36 21.624 8.490 -0.355 1.00 0.00 N ATOM 0 H LYS A 36 20.537 2.963 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 36 22.961 4.577 -1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 36 21.887 3.197 1.063 1.00 0.00 H new ATOM 0 HB3 LYS A 36 22.996 4.552 0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 36 20.476 5.136 -0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 36 20.217 4.666 1.286 1.00 0.00 H new ATOM 0 HD2 LYS A 36 20.530 7.033 1.318 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.017 6.348 1.944 1.00 0.00 H new ATOM 0 HE2 LYS A 36 23.228 7.258 0.273 1.00 0.00 H new ATOM 0 HE3 LYS A 36 22.193 6.537 -0.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 22.190 8.940 -1.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 20.642 8.385 -0.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 21.644 9.083 0.499 1.00 0.00 H new ATOM 687 N HIS A 37 22.925 1.372 -0.762 1.00 0.00 N ATOM 688 CA HIS A 37 23.725 0.154 -0.744 1.00 0.00 C ATOM 689 C HIS A 37 24.179 -0.243 -2.151 1.00 0.00 C ATOM 690 O HIS A 37 25.282 -0.759 -2.330 1.00 0.00 O ATOM 691 CB HIS A 37 22.929 -0.984 -0.107 1.00 0.00 C ATOM 692 CG HIS A 37 23.478 -1.424 1.211 1.00 0.00 C ATOM 693 ND1 HIS A 37 23.852 -2.724 1.480 1.00 0.00 N ATOM 694 CD2 HIS A 37 23.717 -0.722 2.341 1.00 0.00 C ATOM 695 CE1 HIS A 37 24.298 -2.802 2.722 1.00 0.00 C ATOM 696 NE2 HIS A 37 24.226 -1.600 3.265 1.00 0.00 N ATOM 0 H HIS A 37 21.926 1.220 -0.625 1.00 0.00 H new ATOM 0 HA HIS A 37 24.618 0.348 -0.150 1.00 0.00 H new ATOM 0 HB2 HIS A 37 21.895 -0.665 0.026 1.00 0.00 H new ATOM 0 HB3 HIS A 37 22.915 -1.834 -0.789 1.00 0.00 H new ATOM 0 HD2 HIS A 37 23.540 0.333 2.489 1.00 0.00 H new ATOM 0 HE1 HIS A 37 24.659 -3.696 3.209 1.00 0.00 H new ATOM 0 HE2 HIS A 37 24.504 -1.363 4.217 1.00 0.00 H new ATOM 705 N GLU A 38 23.321 -0.004 -3.144 1.00 0.00 N ATOM 706 CA GLU A 38 23.628 -0.336 -4.535 1.00 0.00 C ATOM 707 C GLU A 38 24.255 -1.726 -4.652 1.00 0.00 C ATOM 708 O GLU A 38 25.454 -1.811 -4.991 1.00 0.00 O ATOM 709 CB GLU A 38 24.557 0.719 -5.149 1.00 0.00 C ATOM 710 CG GLU A 38 25.804 1.000 -4.326 1.00 0.00 C ATOM 711 CD GLU A 38 26.743 1.976 -5.006 1.00 0.00 C ATOM 712 OE1 GLU A 38 26.258 2.820 -5.789 1.00 0.00 O ATOM 713 OE2 GLU A 38 27.965 1.898 -4.756 1.00 0.00 O ATOM 714 OXT GLU A 38 23.538 -2.718 -4.403 1.00 0.00 O ATOM 0 H GLU A 38 22.403 0.421 -3.009 1.00 0.00 H new ATOM 0 HA GLU A 38 22.689 -0.343 -5.088 1.00 0.00 H new ATOM 0 HB2 GLU A 38 24.857 0.389 -6.143 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.001 1.648 -5.276 1.00 0.00 H new ATOM 0 HG2 GLU A 38 25.512 1.399 -3.355 1.00 0.00 H new ATOM 0 HG3 GLU A 38 26.331 0.064 -4.140 1.00 0.00 H new