USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 271 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 21 ASN : amide:sc= 1.89 K(o=1.9,f=-9.9!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.00364 USER MOD Set 2.1: A 14 ASN : amide:sc= 3.59 K(o=4.8,f=-7.1!) USER MOD Set 2.2: A 16 THR OG1 : rot 98:sc= 1.26 USER MOD Single : A 1 LYS N :NH3+ 176:sc= 0.832 (180deg=0.726) USER MOD Single : A 1 LYS NZ :NH3+ -158:sc= 1.26 (180deg=-0.489!) USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= -0.545 (180deg=-0.669) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -32:sc= 1.11 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.347 K(o=-0.35,f=-2.4) USER MOD Single : A 25 ASN : amide:sc= 0.556 K(o=0.56,f=-0.091) USER MOD Single : A 27 SER OG : rot 47:sc= 0.0918 USER MOD Single : A 28 GLN : amide:sc= 0.969 K(o=0.97,f=-7.6!) USER MOD Single : A 33 SER OG : rot 42:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.593 4.221 -5.183 1.00 0.00 N ATOM 2 CA LYS A 1 -10.065 2.901 -4.718 1.00 0.00 C ATOM 3 C LYS A 1 -9.800 1.853 -5.798 1.00 0.00 C ATOM 4 O LYS A 1 -10.532 1.820 -6.782 1.00 0.00 O ATOM 5 CB LYS A 1 -11.541 2.966 -4.268 1.00 0.00 C ATOM 6 CG LYS A 1 -11.991 1.749 -3.438 1.00 0.00 C ATOM 7 CD LYS A 1 -12.427 0.540 -4.278 1.00 0.00 C ATOM 8 CE LYS A 1 -12.698 -0.669 -3.378 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.449 -1.935 -4.096 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.835 4.945 -4.476 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.561 4.195 -5.313 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.050 4.454 -6.088 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.505 2.598 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.693 3.871 -3.680 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.177 3.048 -5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.173 1.447 -2.784 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.819 2.048 -2.795 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.325 0.788 -4.844 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.651 0.294 -5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.062 -0.618 -2.494 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.730 -0.642 -3.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.972 -2.705 -3.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.768 -1.844 -5.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.431 -2.149 -4.080 1.00 0.00 H new ATOM 25 N LEU A 2 -8.769 1.020 -5.626 1.00 0.00 N ATOM 26 CA LEU A 2 -8.499 -0.151 -6.482 1.00 0.00 C ATOM 27 C LEU A 2 -9.166 -1.475 -5.935 1.00 0.00 C ATOM 28 O LEU A 2 -9.828 -1.440 -4.898 1.00 0.00 O ATOM 29 CB LEU A 2 -6.978 -0.281 -6.788 1.00 0.00 C ATOM 30 CG LEU A 2 -6.201 0.898 -7.414 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.930 2.089 -6.502 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.843 0.357 -7.879 1.00 0.00 C ATOM 0 H LEU A 2 -8.085 1.138 -4.878 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.988 0.017 -7.442 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.482 -0.532 -5.851 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.855 -1.136 -7.453 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.839 1.279 -8.212 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.379 2.851 -7.053 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.876 2.505 -6.155 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.341 1.764 -5.645 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.264 1.164 -8.328 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.300 -0.047 -7.024 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.998 -0.431 -8.615 1.00 0.00 H new ATOM 44 N PRO A 3 -9.094 -2.619 -6.656 1.00 0.00 N ATOM 45 CA PRO A 3 -9.722 -3.935 -6.383 1.00 0.00 C ATOM 46 C PRO A 3 -9.206 -4.915 -5.290 1.00 0.00 C ATOM 47 O PRO A 3 -8.070 -4.827 -4.812 1.00 0.00 O ATOM 48 CB PRO A 3 -9.389 -4.730 -7.660 1.00 0.00 C ATOM 49 CG PRO A 3 -9.339 -3.714 -8.772 1.00 0.00 C ATOM 50 CD PRO A 3 -8.612 -2.620 -8.022 1.00 0.00 C ATOM 0 HA PRO A 3 -10.728 -3.667 -6.061 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.436 -5.249 -7.561 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.146 -5.489 -7.857 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.792 -4.067 -9.646 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.328 -3.410 -9.116 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.536 -2.791 -8.046 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.792 -1.652 -8.490 1.00 0.00 H new ATOM 58 N PRO A 4 -10.000 -5.976 -5.010 1.00 0.00 N ATOM 59 CA PRO A 4 -9.570 -7.121 -4.212 1.00 0.00 C ATOM 60 C PRO A 4 -8.408 -7.810 -4.951 1.00 0.00 C ATOM 61 O PRO A 4 -8.410 -7.898 -6.181 1.00 0.00 O ATOM 62 CB PRO A 4 -10.780 -8.053 -4.094 1.00 0.00 C ATOM 63 CG PRO A 4 -11.968 -7.122 -4.306 1.00 0.00 C ATOM 64 CD PRO A 4 -11.428 -6.086 -5.290 1.00 0.00 C ATOM 0 HA PRO A 4 -9.225 -6.836 -3.218 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.752 -8.844 -4.843 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.819 -8.538 -3.119 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.828 -7.653 -4.713 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.290 -6.661 -3.372 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.601 -6.398 -6.320 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.927 -5.126 -5.159 1.00 0.00 H new ATOM 72 N GLY A 5 -7.393 -8.265 -4.214 1.00 0.00 N ATOM 73 CA GLY A 5 -6.128 -8.745 -4.783 1.00 0.00 C ATOM 74 C GLY A 5 -4.964 -7.804 -4.487 1.00 0.00 C ATOM 75 O GLY A 5 -3.820 -8.253 -4.429 1.00 0.00 O ATOM 0 H GLY A 5 -7.424 -8.312 -3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.904 -9.733 -4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.237 -8.856 -5.862 1.00 0.00 H new ATOM 79 N TRP A 6 -5.228 -6.509 -4.274 1.00 0.00 N ATOM 80 CA TRP A 6 -4.204 -5.606 -3.765 1.00 0.00 C ATOM 81 C TRP A 6 -3.943 -5.851 -2.267 1.00 0.00 C ATOM 82 O TRP A 6 -4.874 -5.885 -1.465 1.00 0.00 O ATOM 83 CB TRP A 6 -4.674 -4.193 -4.053 1.00 0.00 C ATOM 84 CG TRP A 6 -4.585 -3.786 -5.493 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.577 -3.743 -6.407 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.421 -3.257 -6.171 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.105 -3.229 -7.594 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.771 -2.912 -7.508 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.103 -3.024 -5.763 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.848 -2.367 -8.411 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.171 -2.487 -6.655 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.533 -2.151 -7.972 1.00 0.00 C ATOM 0 H TRP A 6 -6.134 -6.072 -4.446 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.247 -5.779 -4.257 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.709 -4.095 -3.725 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.083 -3.499 -3.456 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.593 -4.065 -6.233 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.674 -3.100 -8.431 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.804 -3.261 -4.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.142 -2.119 -9.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.154 -2.327 -6.327 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.801 -1.728 -8.644 1.00 0.00 H new ATOM 103 N GLU A 7 -2.668 -5.992 -1.881 1.00 0.00 N ATOM 104 CA GLU A 7 -2.224 -6.313 -0.517 1.00 0.00 C ATOM 105 C GLU A 7 -0.966 -5.496 -0.142 1.00 0.00 C ATOM 106 O GLU A 7 -0.137 -5.187 -0.995 1.00 0.00 O ATOM 107 CB GLU A 7 -1.965 -7.835 -0.439 1.00 0.00 C ATOM 108 CG GLU A 7 -2.381 -8.493 0.887 1.00 0.00 C ATOM 109 CD GLU A 7 -1.481 -8.099 2.057 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.429 -8.757 2.260 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.779 -7.086 2.731 1.00 0.00 O ATOM 0 H GLU A 7 -1.890 -5.882 -2.532 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.995 -6.043 0.204 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.500 -8.323 -1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.903 -8.017 -0.601 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.409 -8.215 1.117 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.362 -9.577 0.770 1.00 0.00 H new ATOM 118 N LYS A 8 -0.824 -5.147 1.143 1.00 0.00 N ATOM 119 CA LYS A 8 0.257 -4.339 1.728 1.00 0.00 C ATOM 120 C LYS A 8 1.642 -4.968 1.518 1.00 0.00 C ATOM 121 O LYS A 8 1.825 -6.167 1.720 1.00 0.00 O ATOM 122 CB LYS A 8 -0.095 -4.067 3.213 1.00 0.00 C ATOM 123 CG LYS A 8 1.055 -3.848 4.216 1.00 0.00 C ATOM 124 CD LYS A 8 1.242 -4.989 5.244 1.00 0.00 C ATOM 125 CE LYS A 8 1.531 -6.398 4.694 1.00 0.00 C ATOM 126 NZ LYS A 8 0.304 -7.173 4.361 1.00 0.00 N ATOM 0 H LYS A 8 -1.502 -5.439 1.847 1.00 0.00 H new ATOM 0 HA LYS A 8 0.330 -3.382 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.735 -3.185 3.245 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.691 -4.906 3.571 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.984 -3.722 3.661 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.877 -2.917 4.755 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.060 -4.713 5.909 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.340 -5.044 5.854 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.148 -6.310 3.800 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.113 -6.954 5.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.573 -8.090 3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.252 -7.331 5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.268 -6.640 3.675 1.00 0.00 H new ATOM 140 N ARG A 9 2.649 -4.153 1.197 1.00 0.00 N ATOM 141 CA ARG A 9 4.076 -4.506 1.122 1.00 0.00 C ATOM 142 C ARG A 9 4.911 -3.334 1.658 1.00 0.00 C ATOM 143 O ARG A 9 4.373 -2.256 1.908 1.00 0.00 O ATOM 144 CB ARG A 9 4.457 -4.848 -0.334 1.00 0.00 C ATOM 145 CG ARG A 9 3.782 -6.100 -0.924 1.00 0.00 C ATOM 146 CD ARG A 9 4.168 -7.416 -0.237 1.00 0.00 C ATOM 147 NE ARG A 9 3.430 -8.569 -0.802 1.00 0.00 N ATOM 148 CZ ARG A 9 2.325 -9.129 -0.312 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.697 -8.620 0.715 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.824 -10.213 -0.850 1.00 0.00 N ATOM 0 H ARG A 9 2.486 -3.172 0.969 1.00 0.00 H new ATOM 0 HA ARG A 9 4.277 -5.386 1.734 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.211 -3.994 -0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.538 -4.982 -0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.701 -5.977 -0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.036 -6.169 -1.982 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.240 -7.582 -0.346 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.964 -7.342 0.831 1.00 0.00 H new ATOM 0 HE ARG A 9 3.808 -8.978 -1.657 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.051 -7.774 1.161 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.853 -9.069 1.070 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.281 -10.640 -1.656 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.977 -10.630 -0.463 1.00 0.00 H new ATOM 164 N MET A 10 6.220 -3.536 1.839 1.00 0.00 N ATOM 165 CA MET A 10 7.129 -2.534 2.407 1.00 0.00 C ATOM 166 C MET A 10 8.383 -2.377 1.542 1.00 0.00 C ATOM 167 O MET A 10 9.040 -3.354 1.185 1.00 0.00 O ATOM 168 CB MET A 10 7.480 -2.917 3.853 1.00 0.00 C ATOM 169 CG MET A 10 8.286 -1.815 4.550 1.00 0.00 C ATOM 170 SD MET A 10 8.858 -2.237 6.217 1.00 0.00 S ATOM 171 CE MET A 10 7.344 -1.943 7.167 1.00 0.00 C ATOM 0 H MET A 10 6.684 -4.410 1.592 1.00 0.00 H new ATOM 0 HA MET A 10 6.630 -1.565 2.420 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.564 -3.107 4.412 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.053 -3.844 3.855 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.152 -1.572 3.934 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.673 -0.916 4.607 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.528 -2.158 8.220 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.042 -0.902 7.057 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.551 -2.592 6.797 1.00 0.00 H new ATOM 181 N PHE A 11 8.715 -1.129 1.209 1.00 0.00 N ATOM 182 CA PHE A 11 9.885 -0.755 0.425 1.00 0.00 C ATOM 183 C PHE A 11 11.173 -0.945 1.248 1.00 0.00 C ATOM 184 O PHE A 11 11.596 -0.065 2.007 1.00 0.00 O ATOM 185 CB PHE A 11 9.683 0.685 -0.068 1.00 0.00 C ATOM 186 CG PHE A 11 10.618 1.233 -1.135 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.650 0.466 -1.716 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.436 2.567 -1.553 1.00 0.00 C ATOM 189 CE1 PHE A 11 12.493 1.033 -2.689 1.00 0.00 C ATOM 190 CE2 PHE A 11 11.282 3.134 -2.521 1.00 0.00 C ATOM 191 CZ PHE A 11 12.312 2.368 -3.089 1.00 0.00 C ATOM 0 H PHE A 11 8.154 -0.325 1.490 1.00 0.00 H new ATOM 0 HA PHE A 11 9.999 -1.401 -0.445 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.665 0.763 -0.450 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.750 1.343 0.799 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.793 -0.561 -1.412 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.640 3.158 -1.126 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.281 0.441 -3.130 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.140 4.160 -2.828 1.00 0.00 H new ATOM 0 HZ PHE A 11 12.964 2.804 -3.832 1.00 0.00 H new ATOM 201 N ARG A 12 11.789 -2.128 1.106 1.00 0.00 N ATOM 202 CA ARG A 12 13.056 -2.500 1.754 1.00 0.00 C ATOM 203 C ARG A 12 14.131 -1.406 1.632 1.00 0.00 C ATOM 204 O ARG A 12 14.260 -0.764 0.587 1.00 0.00 O ATOM 205 CB ARG A 12 13.547 -3.871 1.234 1.00 0.00 C ATOM 206 CG ARG A 12 14.366 -3.865 -0.072 1.00 0.00 C ATOM 207 CD ARG A 12 13.625 -3.292 -1.290 1.00 0.00 C ATOM 208 NE ARG A 12 14.527 -3.115 -2.442 1.00 0.00 N ATOM 209 CZ ARG A 12 15.321 -2.078 -2.689 1.00 0.00 C ATOM 210 NH1 ARG A 12 15.416 -1.041 -1.884 1.00 0.00 N ATOM 211 NH2 ARG A 12 16.053 -2.064 -3.778 1.00 0.00 N ATOM 0 H ARG A 12 11.409 -2.873 0.521 1.00 0.00 H new ATOM 0 HA ARG A 12 12.863 -2.596 2.822 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.153 -4.333 2.013 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.677 -4.510 1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.276 -3.287 0.088 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.673 -4.886 -0.298 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.808 -3.959 -1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.178 -2.333 -1.027 1.00 0.00 H new ATOM 0 HE ARG A 12 14.544 -3.872 -3.125 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.865 -1.009 -1.026 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.040 -0.269 -2.118 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.011 -2.847 -4.431 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.664 -1.270 -3.972 1.00 0.00 H new ATOM 225 N SER A 13 14.924 -1.242 2.695 1.00 0.00 N ATOM 226 CA SER A 13 15.971 -0.222 2.875 1.00 0.00 C ATOM 227 C SER A 13 15.468 1.205 3.174 1.00 0.00 C ATOM 228 O SER A 13 16.307 2.095 3.324 1.00 0.00 O ATOM 229 CB SER A 13 16.995 -0.229 1.727 1.00 0.00 C ATOM 230 OG SER A 13 18.096 0.576 2.086 1.00 0.00 O ATOM 0 H SER A 13 14.850 -1.855 3.507 1.00 0.00 H new ATOM 0 HA SER A 13 16.475 -0.532 3.791 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.325 -1.248 1.523 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.537 0.147 0.812 1.00 0.00 H new ATOM 0 HG SER A 13 17.791 1.310 2.660 1.00 0.00 H new ATOM 236 N ASN A 14 14.151 1.443 3.267 1.00 0.00 N ATOM 237 CA ASN A 14 13.602 2.716 3.764 1.00 0.00 C ATOM 238 C ASN A 14 12.322 2.548 4.604 1.00 0.00 C ATOM 239 O ASN A 14 12.113 3.317 5.537 1.00 0.00 O ATOM 240 CB ASN A 14 13.405 3.712 2.609 1.00 0.00 C ATOM 241 CG ASN A 14 12.396 3.252 1.572 1.00 0.00 C ATOM 242 OD1 ASN A 14 11.190 3.254 1.803 1.00 0.00 O ATOM 243 ND2 ASN A 14 12.869 2.855 0.409 1.00 0.00 N ATOM 0 H ASN A 14 13.439 0.763 3.002 1.00 0.00 H new ATOM 0 HA ASN A 14 14.343 3.127 4.450 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.082 4.669 3.018 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.364 3.882 2.120 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.230 2.541 -0.321 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.875 2.861 0.238 1.00 0.00 H new ATOM 250 N GLY A 15 11.498 1.530 4.318 1.00 0.00 N ATOM 251 CA GLY A 15 10.347 1.155 5.140 1.00 0.00 C ATOM 252 C GLY A 15 9.007 1.716 4.656 1.00 0.00 C ATOM 253 O GLY A 15 8.005 1.543 5.346 1.00 0.00 O ATOM 0 H GLY A 15 11.617 0.938 3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.280 0.068 5.173 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.520 1.495 6.161 1.00 0.00 H new ATOM 257 N THR A 16 8.964 2.368 3.486 1.00 0.00 N ATOM 258 CA THR A 16 7.722 2.905 2.905 1.00 0.00 C ATOM 259 C THR A 16 6.713 1.778 2.681 1.00 0.00 C ATOM 260 O THR A 16 6.921 0.938 1.805 1.00 0.00 O ATOM 261 CB THR A 16 7.976 3.637 1.573 1.00 0.00 C ATOM 262 OG1 THR A 16 8.997 4.599 1.714 1.00 0.00 O ATOM 263 CG2 THR A 16 6.719 4.350 1.066 1.00 0.00 C ATOM 0 H THR A 16 9.790 2.539 2.913 1.00 0.00 H new ATOM 0 HA THR A 16 7.320 3.627 3.616 1.00 0.00 H new ATOM 0 HB THR A 16 8.273 2.873 0.854 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.845 4.225 1.396 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.941 4.854 0.125 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.925 3.620 0.909 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.395 5.085 1.803 1.00 0.00 H new ATOM 271 N VAL A 17 5.617 1.745 3.450 1.00 0.00 N ATOM 272 CA VAL A 17 4.546 0.768 3.222 1.00 0.00 C ATOM 273 C VAL A 17 3.667 1.242 2.071 1.00 0.00 C ATOM 274 O VAL A 17 3.231 2.397 2.023 1.00 0.00 O ATOM 275 CB VAL A 17 3.711 0.498 4.485 1.00 0.00 C ATOM 276 CG1 VAL A 17 2.457 -0.354 4.226 1.00 0.00 C ATOM 277 CG2 VAL A 17 4.566 -0.265 5.502 1.00 0.00 C ATOM 0 H VAL A 17 5.450 2.380 4.231 1.00 0.00 H new ATOM 0 HA VAL A 17 5.009 -0.183 2.959 1.00 0.00 H new ATOM 0 HB VAL A 17 3.393 1.475 4.848 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.919 -0.503 5.162 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.810 0.158 3.513 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.752 -1.321 3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.978 -0.459 6.399 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.889 -1.212 5.069 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.440 0.332 5.763 1.00 0.00 H new ATOM 287 N TYR A 18 3.389 0.311 1.166 1.00 0.00 N ATOM 288 CA TYR A 18 2.682 0.490 -0.104 1.00 0.00 C ATOM 289 C TYR A 18 1.832 -0.759 -0.385 1.00 0.00 C ATOM 290 O TYR A 18 1.754 -1.633 0.479 1.00 0.00 O ATOM 291 CB TYR A 18 3.700 0.800 -1.218 1.00 0.00 C ATOM 292 CG TYR A 18 4.499 -0.387 -1.731 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.588 -0.890 -0.993 1.00 0.00 C ATOM 294 CD2 TYR A 18 4.145 -0.986 -2.956 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.304 -2.006 -1.468 1.00 0.00 C ATOM 296 CE2 TYR A 18 4.842 -2.114 -3.422 1.00 0.00 C ATOM 297 CZ TYR A 18 5.927 -2.626 -2.678 1.00 0.00 C ATOM 298 OH TYR A 18 6.601 -3.724 -3.111 1.00 0.00 O ATOM 0 H TYR A 18 3.670 -0.659 1.307 1.00 0.00 H new ATOM 0 HA TYR A 18 1.999 1.339 -0.059 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.167 1.246 -2.058 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.398 1.551 -0.848 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.874 -0.420 -0.063 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.334 -0.576 -3.540 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.143 -2.388 -0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.548 -2.588 -4.347 1.00 0.00 H new ATOM 0 HH TYR A 18 6.217 -4.030 -3.959 1.00 0.00 H new ATOM 308 N TYR A 19 1.176 -0.858 -1.546 1.00 0.00 N ATOM 309 CA TYR A 19 0.391 -2.038 -1.914 1.00 0.00 C ATOM 310 C TYR A 19 0.840 -2.639 -3.252 1.00 0.00 C ATOM 311 O TYR A 19 1.334 -1.965 -4.155 1.00 0.00 O ATOM 312 CB TYR A 19 -1.112 -1.712 -1.904 1.00 0.00 C ATOM 313 CG TYR A 19 -1.821 -1.961 -0.580 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.445 -1.273 0.588 1.00 0.00 C ATOM 315 CD2 TYR A 19 -2.883 -2.882 -0.515 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.121 -1.506 1.801 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.579 -3.110 0.686 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.191 -2.421 1.853 1.00 0.00 C ATOM 319 OH TYR A 19 -3.843 -2.624 3.027 1.00 0.00 O ATOM 0 H TYR A 19 1.175 -0.124 -2.254 1.00 0.00 H new ATOM 0 HA TYR A 19 0.573 -2.805 -1.161 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.242 -0.664 -2.176 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.601 -2.305 -2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.633 -0.562 0.554 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.169 -3.424 -1.404 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.818 -0.981 2.695 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.404 -3.807 0.714 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.556 -3.284 2.896 1.00 0.00 H new ATOM 329 N PHE A 20 0.613 -3.944 -3.365 1.00 0.00 N ATOM 330 CA PHE A 20 1.006 -4.818 -4.459 1.00 0.00 C ATOM 331 C PHE A 20 -0.189 -5.682 -4.847 1.00 0.00 C ATOM 332 O PHE A 20 -0.841 -6.254 -3.972 1.00 0.00 O ATOM 333 CB PHE A 20 2.147 -5.706 -3.961 1.00 0.00 C ATOM 334 CG PHE A 20 2.561 -6.838 -4.881 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.431 -6.569 -5.952 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.119 -8.161 -4.650 1.00 0.00 C ATOM 337 CE1 PHE A 20 3.888 -7.616 -6.769 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.590 -9.207 -5.465 1.00 0.00 C ATOM 339 CZ PHE A 20 3.475 -8.936 -6.521 1.00 0.00 C ATOM 0 H PHE A 20 0.111 -4.454 -2.638 1.00 0.00 H new ATOM 0 HA PHE A 20 1.330 -4.243 -5.326 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.018 -5.076 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.856 -6.133 -3.001 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.749 -5.555 -6.147 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.422 -8.368 -3.851 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.558 -7.406 -7.589 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.270 -10.221 -5.278 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.838 -9.742 -7.142 1.00 0.00 H new ATOM 349 N ASN A 21 -0.489 -5.792 -6.138 1.00 0.00 N ATOM 350 CA ASN A 21 -1.554 -6.673 -6.588 1.00 0.00 C ATOM 351 C ASN A 21 -1.036 -8.107 -6.677 1.00 0.00 C ATOM 352 O ASN A 21 -0.320 -8.465 -7.611 1.00 0.00 O ATOM 353 CB ASN A 21 -2.153 -6.179 -7.897 1.00 0.00 C ATOM 354 CG ASN A 21 -3.448 -6.929 -8.153 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.440 -8.124 -8.396 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.592 -6.292 -8.016 1.00 0.00 N ATOM 0 H ASN A 21 -0.012 -5.285 -6.883 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.365 -6.663 -5.860 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.341 -5.107 -7.846 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.454 -6.341 -8.717 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.472 -6.798 -8.113 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.598 -5.292 -7.813 1.00 0.00 H new ATOM 363 N HIS A 22 -1.421 -8.941 -5.711 1.00 0.00 N ATOM 364 CA HIS A 22 -0.973 -10.326 -5.628 1.00 0.00 C ATOM 365 C HIS A 22 -1.597 -11.248 -6.701 1.00 0.00 C ATOM 366 O HIS A 22 -1.310 -12.445 -6.713 1.00 0.00 O ATOM 367 CB HIS A 22 -1.173 -10.817 -4.182 1.00 0.00 C ATOM 368 CG HIS A 22 -2.522 -11.437 -3.889 1.00 0.00 C ATOM 369 ND1 HIS A 22 -3.000 -12.608 -4.432 1.00 0.00 N ATOM 370 CD2 HIS A 22 -3.487 -10.954 -3.045 1.00 0.00 C ATOM 371 CE1 HIS A 22 -4.231 -12.821 -3.937 1.00 0.00 C ATOM 372 NE2 HIS A 22 -4.570 -11.837 -3.089 1.00 0.00 N ATOM 0 H HIS A 22 -2.057 -8.670 -4.961 1.00 0.00 H new ATOM 0 HA HIS A 22 0.090 -10.370 -5.866 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.398 -11.549 -3.954 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.024 -9.975 -3.506 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.507 -13.208 -5.093 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -3.423 -10.053 -2.452 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.858 -13.664 -4.186 1.00 0.00 H new ATOM 380 N ILE A 23 -2.466 -10.711 -7.571 1.00 0.00 N ATOM 381 CA ILE A 23 -3.123 -11.416 -8.679 1.00 0.00 C ATOM 382 C ILE A 23 -2.490 -11.020 -10.034 1.00 0.00 C ATOM 383 O ILE A 23 -2.409 -11.860 -10.926 1.00 0.00 O ATOM 384 CB ILE A 23 -4.659 -11.178 -8.631 1.00 0.00 C ATOM 385 CG1 ILE A 23 -5.245 -11.417 -7.212 1.00 0.00 C ATOM 386 CG2 ILE A 23 -5.375 -12.082 -9.648 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.761 -11.195 -7.082 1.00 0.00 C ATOM 0 H ILE A 23 -2.741 -9.730 -7.518 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.965 -12.489 -8.570 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.828 -10.133 -8.889 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.017 -12.439 -6.910 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.736 -10.756 -6.510 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.449 -11.903 -9.601 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.013 -11.858 -10.652 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.171 -13.127 -9.413 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.070 -11.387 -6.055 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.002 -10.165 -7.347 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.287 -11.875 -7.752 1.00 0.00 H new ATOM 399 N THR A 24 -2.000 -9.776 -10.185 1.00 0.00 N ATOM 400 CA THR A 24 -1.436 -9.249 -11.448 1.00 0.00 C ATOM 401 C THR A 24 0.045 -8.863 -11.409 1.00 0.00 C ATOM 402 O THR A 24 0.634 -8.634 -12.463 1.00 0.00 O ATOM 403 CB THR A 24 -2.184 -7.996 -11.919 1.00 0.00 C ATOM 404 OG1 THR A 24 -1.925 -6.899 -11.068 1.00 0.00 O ATOM 405 CG2 THR A 24 -3.697 -8.186 -12.041 1.00 0.00 C ATOM 0 H THR A 24 -1.983 -9.097 -9.424 1.00 0.00 H new ATOM 0 HA THR A 24 -1.553 -10.095 -12.126 1.00 0.00 H new ATOM 0 HB THR A 24 -1.801 -7.797 -12.920 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.412 -6.112 -11.391 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.154 -7.256 -12.379 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.908 -8.977 -12.761 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.109 -8.461 -11.070 1.00 0.00 H new ATOM 413 N ASN A 25 0.629 -8.749 -10.213 1.00 0.00 N ATOM 414 CA ASN A 25 1.983 -8.258 -9.926 1.00 0.00 C ATOM 415 C ASN A 25 2.130 -6.720 -10.074 1.00 0.00 C ATOM 416 O ASN A 25 3.252 -6.207 -10.079 1.00 0.00 O ATOM 417 CB ASN A 25 3.019 -9.095 -10.714 1.00 0.00 C ATOM 418 CG ASN A 25 4.393 -9.198 -10.065 1.00 0.00 C ATOM 419 OD1 ASN A 25 4.794 -10.242 -9.578 1.00 0.00 O ATOM 420 ND2 ASN A 25 5.156 -8.128 -10.040 1.00 0.00 N ATOM 0 H ASN A 25 0.136 -9.015 -9.360 1.00 0.00 H new ATOM 0 HA ASN A 25 2.192 -8.411 -8.867 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.622 -10.101 -10.851 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.135 -8.660 -11.707 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.082 -8.172 -9.614 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.822 -7.254 -10.447 1.00 0.00 H new ATOM 427 N ALA A 26 1.027 -5.963 -10.203 1.00 0.00 N ATOM 428 CA ALA A 26 1.076 -4.493 -10.187 1.00 0.00 C ATOM 429 C ALA A 26 1.473 -3.904 -8.807 1.00 0.00 C ATOM 430 O ALA A 26 1.437 -4.596 -7.789 1.00 0.00 O ATOM 431 CB ALA A 26 -0.280 -3.962 -10.667 1.00 0.00 C ATOM 0 H ALA A 26 0.089 -6.347 -10.320 1.00 0.00 H new ATOM 0 HA ALA A 26 1.867 -4.166 -10.862 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.266 -2.872 -10.663 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.473 -4.319 -11.679 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.066 -4.317 -10.001 1.00 0.00 H new ATOM 437 N SER A 27 1.804 -2.603 -8.762 1.00 0.00 N ATOM 438 CA SER A 27 2.247 -1.861 -7.564 1.00 0.00 C ATOM 439 C SER A 27 1.533 -0.501 -7.457 1.00 0.00 C ATOM 440 O SER A 27 1.217 0.102 -8.483 1.00 0.00 O ATOM 441 CB SER A 27 3.760 -1.657 -7.647 1.00 0.00 C ATOM 442 OG SER A 27 4.228 -1.019 -6.478 1.00 0.00 O ATOM 0 H SER A 27 1.770 -2.012 -9.593 1.00 0.00 H new ATOM 0 HA SER A 27 1.994 -2.437 -6.674 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.258 -2.619 -7.770 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.006 -1.056 -8.522 1.00 0.00 H new ATOM 0 HG SER A 27 3.851 -1.463 -5.690 1.00 0.00 H new ATOM 448 N GLN A 28 1.247 -0.038 -6.231 1.00 0.00 N ATOM 449 CA GLN A 28 0.436 1.157 -5.954 1.00 0.00 C ATOM 450 C GLN A 28 0.758 1.756 -4.569 1.00 0.00 C ATOM 451 O GLN A 28 1.098 1.034 -3.632 1.00 0.00 O ATOM 452 CB GLN A 28 -1.044 0.734 -6.060 1.00 0.00 C ATOM 453 CG GLN A 28 -2.089 1.805 -5.747 1.00 0.00 C ATOM 454 CD GLN A 28 -1.876 3.107 -6.507 1.00 0.00 C ATOM 455 OE1 GLN A 28 -1.509 4.118 -5.926 1.00 0.00 O ATOM 456 NE2 GLN A 28 -2.044 3.126 -7.813 1.00 0.00 N ATOM 0 H GLN A 28 1.582 -0.496 -5.383 1.00 0.00 H new ATOM 0 HA GLN A 28 0.660 1.943 -6.675 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.222 0.370 -7.072 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.206 -0.107 -5.386 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.079 1.414 -5.983 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.075 2.012 -4.677 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.350 2.284 -8.300 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.868 3.983 -8.337 1.00 0.00 H new ATOM 465 N PHE A 29 0.638 3.085 -4.432 1.00 0.00 N ATOM 466 CA PHE A 29 0.757 3.792 -3.151 1.00 0.00 C ATOM 467 C PHE A 29 -0.576 3.951 -2.400 1.00 0.00 C ATOM 468 O PHE A 29 -0.552 4.059 -1.173 1.00 0.00 O ATOM 469 CB PHE A 29 1.498 5.118 -3.353 1.00 0.00 C ATOM 470 CG PHE A 29 2.868 4.967 -4.001 1.00 0.00 C ATOM 471 CD1 PHE A 29 3.832 4.087 -3.459 1.00 0.00 C ATOM 472 CD2 PHE A 29 3.175 5.696 -5.166 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.085 3.941 -4.080 1.00 0.00 C ATOM 474 CE2 PHE A 29 4.430 5.551 -5.784 1.00 0.00 C ATOM 475 CZ PHE A 29 5.384 4.673 -5.242 1.00 0.00 C ATOM 0 H PHE A 29 0.453 3.706 -5.220 1.00 0.00 H new ATOM 0 HA PHE A 29 1.354 3.166 -2.487 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.885 5.775 -3.970 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.616 5.608 -2.386 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.606 3.525 -2.565 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.443 6.370 -5.587 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.818 3.266 -3.664 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.661 6.115 -6.676 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.347 4.561 -5.718 1.00 0.00 H new ATOM 485 N GLU A 30 -1.729 3.972 -3.079 1.00 0.00 N ATOM 486 CA GLU A 30 -3.037 3.884 -2.410 1.00 0.00 C ATOM 487 C GLU A 30 -3.172 2.499 -1.757 1.00 0.00 C ATOM 488 O GLU A 30 -2.699 1.505 -2.301 1.00 0.00 O ATOM 489 CB GLU A 30 -4.192 4.068 -3.417 1.00 0.00 C ATOM 490 CG GLU A 30 -5.596 4.042 -2.775 1.00 0.00 C ATOM 491 CD GLU A 30 -6.722 3.806 -3.788 1.00 0.00 C ATOM 492 OE1 GLU A 30 -7.058 4.737 -4.551 1.00 0.00 O ATOM 493 OE2 GLU A 30 -7.321 2.702 -3.789 1.00 0.00 O ATOM 0 H GLU A 30 -1.785 4.049 -4.095 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.095 4.675 -1.662 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.059 5.017 -3.937 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.133 3.281 -4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.627 3.258 -2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.771 4.988 -2.262 1.00 0.00 H new ATOM 500 N ARG A 31 -3.797 2.440 -0.577 1.00 0.00 N ATOM 501 CA ARG A 31 -4.207 1.182 0.059 1.00 0.00 C ATOM 502 C ARG A 31 -5.640 0.860 -0.413 1.00 0.00 C ATOM 503 O ARG A 31 -6.559 1.486 0.119 1.00 0.00 O ATOM 504 CB ARG A 31 -4.123 1.310 1.594 1.00 0.00 C ATOM 505 CG ARG A 31 -2.700 1.599 2.109 1.00 0.00 C ATOM 506 CD ARG A 31 -2.341 3.079 2.274 1.00 0.00 C ATOM 507 NE ARG A 31 -1.144 3.444 1.494 1.00 0.00 N ATOM 508 CZ ARG A 31 0.131 3.261 1.802 1.00 0.00 C ATOM 509 NH1 ARG A 31 0.548 2.731 2.923 1.00 0.00 N ATOM 510 NH2 ARG A 31 1.051 3.597 0.941 1.00 0.00 N ATOM 0 H ARG A 31 -4.035 3.269 -0.032 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.543 0.366 -0.227 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.789 2.109 1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.485 0.388 2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.575 1.104 3.072 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.986 1.145 1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.183 3.694 1.957 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.167 3.295 3.328 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.322 3.898 0.598 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.126 2.429 3.626 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.547 2.620 3.094 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.786 3.996 0.041 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.036 3.460 1.168 1.00 0.00 H new ATOM 524 N PRO A 32 -5.893 -0.030 -1.401 1.00 0.00 N ATOM 525 CA PRO A 32 -7.249 -0.226 -1.909 1.00 0.00 C ATOM 526 C PRO A 32 -8.152 -0.904 -0.874 1.00 0.00 C ATOM 527 O PRO A 32 -7.854 -1.992 -0.378 1.00 0.00 O ATOM 528 CB PRO A 32 -7.127 -1.030 -3.204 1.00 0.00 C ATOM 529 CG PRO A 32 -5.651 -0.966 -3.561 1.00 0.00 C ATOM 530 CD PRO A 32 -4.983 -0.852 -2.189 1.00 0.00 C ATOM 0 HA PRO A 32 -7.729 0.731 -2.112 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -7.456 -2.060 -3.063 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -7.744 -0.603 -3.995 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.325 -1.856 -4.099 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.424 -0.109 -4.195 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.841 -1.833 -1.735 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.998 -0.391 -2.265 1.00 0.00 H new ATOM 538 N SER A 33 -9.252 -0.233 -0.521 1.00 0.00 N ATOM 539 CA SER A 33 -10.209 -0.685 0.490 1.00 0.00 C ATOM 540 C SER A 33 -11.107 -1.816 -0.045 1.00 0.00 C ATOM 541 O SER A 33 -12.282 -1.579 -0.352 1.00 0.00 O ATOM 542 CB SER A 33 -11.022 0.520 0.991 1.00 0.00 C ATOM 543 OG SER A 33 -11.866 0.986 -0.040 1.00 0.00 O ATOM 0 H SER A 33 -9.507 0.661 -0.941 1.00 0.00 H new ATOM 0 HA SER A 33 -9.666 -1.110 1.334 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.616 0.235 1.859 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.350 1.316 1.312 1.00 0.00 H new ATOM 0 HG SER A 33 -12.263 0.222 -0.508 1.00 0.00 H new ATOM 549 N GLY A 34 -10.535 -3.019 -0.182 1.00 0.00 N ATOM 550 CA GLY A 34 -11.190 -4.211 -0.737 1.00 0.00 C ATOM 551 C GLY A 34 -11.551 -4.032 -2.203 1.00 0.00 C ATOM 552 O GLY A 34 -10.653 -3.704 -3.001 1.00 0.00 O ATOM 553 OXT GLY A 34 -12.752 -4.115 -2.542 1.00 0.00 O ATOM 0 H GLY A 34 -9.571 -3.195 0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -10.529 -5.071 -0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -12.092 -4.428 -0.165 1.00 0.00 H new TER 557 GLY A 34