USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 245 hydrogens (2 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 1 GLY N :NH3+ -120:sc= 0.142 (180deg=0) USER MOD Single : A 4 SER OG : rot -142:sc= 0.396 USER MOD Single : A 5 LYS NZ :NH3+ 160:sc= -0.0282 (180deg=-0.396) USER MOD Single : A 7 LYS NZ :NH3+ -122:sc= -0.754 (180deg=-2.38!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -0.034 (180deg=-0.482) USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.1) USER MOD Single : A 23 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.000391) USER MOD Single : A 27 ASN :FLIP amide:sc= -0.349 F(o=-1!,f=-0.35) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.518 -0.506 3.876 1.00 0.00 N ATOM 2 CA GLY A 1 -22.898 0.733 4.424 1.00 0.00 C ATOM 3 C GLY A 1 -22.552 1.681 3.281 1.00 0.00 C ATOM 4 O GLY A 1 -22.671 1.324 2.108 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.476 -0.617 4.266 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.572 -0.438 2.840 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.940 -1.329 4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.584 1.219 5.118 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.999 0.483 4.987 1.00 0.00 H new ATOM 10 N LEU A 2 -22.125 2.890 3.630 1.00 0.00 N ATOM 11 CA LEU A 2 -21.764 3.883 2.624 1.00 0.00 C ATOM 12 C LEU A 2 -20.879 3.257 1.550 1.00 0.00 C ATOM 13 O LEU A 2 -21.232 3.246 0.371 1.00 0.00 O ATOM 14 CB LEU A 2 -21.022 5.050 3.283 1.00 0.00 C ATOM 15 CG LEU A 2 -21.997 5.868 4.142 1.00 0.00 C ATOM 16 CD1 LEU A 2 -21.228 6.570 5.265 1.00 0.00 C ATOM 17 CD2 LEU A 2 -22.692 6.922 3.274 1.00 0.00 C ATOM 0 H LEU A 2 -22.021 3.205 4.595 1.00 0.00 H new ATOM 0 HA LEU A 2 -22.678 4.251 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -20.207 4.672 3.901 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -20.574 5.686 2.519 1.00 0.00 H new ATOM 0 HG LEU A 2 -22.743 5.198 4.570 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -21.922 7.150 5.874 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -20.734 5.825 5.889 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -20.480 7.235 4.833 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -23.383 7.500 3.887 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -21.945 7.588 2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -23.243 6.428 2.474 1.00 0.00 H new ATOM 29 N TRP A 3 -19.730 2.736 1.967 1.00 0.00 N ATOM 30 CA TRP A 3 -18.801 2.109 1.032 1.00 0.00 C ATOM 31 C TRP A 3 -19.183 0.650 0.797 1.00 0.00 C ATOM 32 O TRP A 3 -19.100 -0.177 1.705 1.00 0.00 O ATOM 33 CB TRP A 3 -17.374 2.184 1.584 1.00 0.00 C ATOM 34 CG TRP A 3 -16.823 3.558 1.370 1.00 0.00 C ATOM 35 CD1 TRP A 3 -17.466 4.710 1.669 1.00 0.00 C ATOM 36 CD2 TRP A 3 -15.531 3.943 0.817 1.00 0.00 C ATOM 37 NE1 TRP A 3 -16.651 5.777 1.335 1.00 0.00 N ATOM 38 CE2 TRP A 3 -15.447 5.355 0.806 1.00 0.00 C ATOM 39 CE3 TRP A 3 -14.434 3.210 0.328 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -14.316 6.017 0.328 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -13.294 3.873 -0.155 1.00 0.00 C ATOM 42 CH2 TRP A 3 -13.235 5.274 -0.154 1.00 0.00 C ATOM 0 H TRP A 3 -19.421 2.735 2.939 1.00 0.00 H new ATOM 0 HA TRP A 3 -18.851 2.644 0.083 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -17.372 1.942 2.647 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -16.743 1.447 1.088 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -18.454 4.785 2.098 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -16.908 6.756 1.464 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -14.469 2.131 0.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -14.276 7.096 0.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -12.458 3.301 -0.529 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -12.355 5.778 -0.525 1.00 0.00 H new ATOM 53 N SER A 4 -19.597 0.342 -0.427 1.00 0.00 N ATOM 54 CA SER A 4 -19.986 -1.020 -0.771 1.00 0.00 C ATOM 55 C SER A 4 -18.750 -1.897 -0.949 1.00 0.00 C ATOM 56 O SER A 4 -17.783 -1.782 -0.196 1.00 0.00 O ATOM 57 CB SER A 4 -20.804 -1.020 -2.063 1.00 0.00 C ATOM 58 OG SER A 4 -21.305 -2.329 -2.301 1.00 0.00 O ATOM 0 H SER A 4 -19.672 1.012 -1.193 1.00 0.00 H new ATOM 0 HA SER A 4 -20.592 -1.422 0.041 1.00 0.00 H new ATOM 0 HB2 SER A 4 -21.628 -0.311 -1.985 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.184 -0.698 -2.900 1.00 0.00 H new ATOM 0 HG SER A 4 -21.276 -2.521 -3.262 1.00 0.00 H new ATOM 64 N LYS A 5 -18.789 -2.771 -1.949 1.00 0.00 N ATOM 65 CA LYS A 5 -17.666 -3.661 -2.216 1.00 0.00 C ATOM 66 C LYS A 5 -16.469 -2.867 -2.735 1.00 0.00 C ATOM 67 O LYS A 5 -15.415 -3.432 -3.026 1.00 0.00 O ATOM 68 CB LYS A 5 -18.074 -4.717 -3.249 1.00 0.00 C ATOM 69 CG LYS A 5 -17.178 -5.950 -3.111 1.00 0.00 C ATOM 70 CD LYS A 5 -17.377 -6.863 -4.322 1.00 0.00 C ATOM 71 CE LYS A 5 -16.561 -8.143 -4.137 1.00 0.00 C ATOM 72 NZ LYS A 5 -17.152 -8.956 -3.037 1.00 0.00 N ATOM 0 H LYS A 5 -19.580 -2.882 -2.584 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.383 -4.155 -1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -19.118 -4.996 -3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -17.991 -4.306 -4.255 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.133 -5.647 -3.038 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -17.419 -6.487 -2.194 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -18.433 -7.106 -4.437 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.067 -6.350 -5.232 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -16.551 -8.718 -5.063 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -15.525 -7.896 -3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -16.835 -9.942 -3.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -16.845 -8.574 -2.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -18.190 -8.919 -3.097 1.00 0.00 H new ATOM 86 N ILE A 6 -16.641 -1.554 -2.849 1.00 0.00 N ATOM 87 CA ILE A 6 -15.570 -0.692 -3.334 1.00 0.00 C ATOM 88 C ILE A 6 -14.350 -0.784 -2.423 1.00 0.00 C ATOM 89 O ILE A 6 -13.222 -0.549 -2.855 1.00 0.00 O ATOM 90 CB ILE A 6 -16.052 0.758 -3.395 1.00 0.00 C ATOM 91 CG1 ILE A 6 -17.296 0.846 -4.282 1.00 0.00 C ATOM 92 CG2 ILE A 6 -14.947 1.639 -3.980 1.00 0.00 C ATOM 93 CD1 ILE A 6 -17.963 2.209 -4.093 1.00 0.00 C ATOM 0 H ILE A 6 -17.506 -1.067 -2.614 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.289 -1.025 -4.333 1.00 0.00 H new ATOM 0 HB ILE A 6 -16.297 1.101 -2.390 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -17.021 0.706 -5.327 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -17.995 0.049 -4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.290 2.673 -4.024 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.060 1.578 -3.349 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.702 1.296 -4.985 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -18.849 2.271 -4.725 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -18.252 2.331 -3.049 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -17.264 2.998 -4.370 1.00 0.00 H new ATOM 105 N LYS A 7 -14.584 -1.125 -1.160 1.00 0.00 N ATOM 106 CA LYS A 7 -13.495 -1.242 -0.196 1.00 0.00 C ATOM 107 C LYS A 7 -12.419 -2.193 -0.719 1.00 0.00 C ATOM 108 O LYS A 7 -11.234 -2.017 -0.436 1.00 0.00 O ATOM 109 CB LYS A 7 -14.037 -1.749 1.149 1.00 0.00 C ATOM 110 CG LYS A 7 -14.221 -0.570 2.110 1.00 0.00 C ATOM 111 CD LYS A 7 -14.789 -1.071 3.442 1.00 0.00 C ATOM 112 CE LYS A 7 -16.217 -1.595 3.242 1.00 0.00 C ATOM 113 NZ LYS A 7 -16.175 -3.061 2.974 1.00 0.00 N ATOM 0 H LYS A 7 -15.510 -1.324 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.049 -0.258 -0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.988 -2.260 0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.348 -2.476 1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.266 -0.071 2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.894 0.167 1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.155 -1.863 3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.789 -0.263 4.173 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -16.817 -1.394 4.129 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.693 -1.076 2.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.624 -3.259 2.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.186 -3.382 2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.686 -3.566 3.726 1.00 0.00 H new ATOM 127 N ALA A 8 -12.839 -3.198 -1.480 1.00 0.00 N ATOM 128 CA ALA A 8 -11.898 -4.163 -2.032 1.00 0.00 C ATOM 129 C ALA A 8 -11.044 -3.517 -3.113 1.00 0.00 C ATOM 130 O ALA A 8 -9.879 -3.867 -3.299 1.00 0.00 O ATOM 131 CB ALA A 8 -12.652 -5.358 -2.618 1.00 0.00 C ATOM 0 H ALA A 8 -13.815 -3.364 -1.726 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.248 -4.507 -1.228 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.939 -6.073 -3.028 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.238 -5.838 -1.834 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.318 -5.015 -3.410 1.00 0.00 H new ATOM 137 N ALA A 9 -11.640 -2.571 -3.819 1.00 0.00 N ATOM 138 CA ALA A 9 -10.944 -1.867 -4.885 1.00 0.00 C ATOM 139 C ALA A 9 -9.860 -0.960 -4.314 1.00 0.00 C ATOM 140 O ALA A 9 -8.696 -1.045 -4.706 1.00 0.00 O ATOM 141 CB ALA A 9 -11.937 -1.031 -5.696 1.00 0.00 C ATOM 0 H ALA A 9 -12.604 -2.272 -3.674 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.476 -2.606 -5.535 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.407 -0.507 -6.492 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.692 -1.685 -6.132 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.420 -0.304 -5.043 1.00 0.00 H new ATOM 147 N GLY A 10 -10.249 -0.090 -3.387 1.00 0.00 N ATOM 148 CA GLY A 10 -9.299 0.828 -2.770 1.00 0.00 C ATOM 149 C GLY A 10 -8.070 0.083 -2.270 1.00 0.00 C ATOM 150 O GLY A 10 -6.946 0.378 -2.676 1.00 0.00 O ATOM 0 H GLY A 10 -11.207 -0.002 -3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.000 1.588 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.777 1.348 -1.940 1.00 0.00 H new ATOM 154 N LYS A 11 -8.287 -0.888 -1.388 1.00 0.00 N ATOM 155 CA LYS A 11 -7.181 -1.668 -0.850 1.00 0.00 C ATOM 156 C LYS A 11 -6.251 -2.092 -1.980 1.00 0.00 C ATOM 157 O LYS A 11 -5.028 -2.072 -1.835 1.00 0.00 O ATOM 158 CB LYS A 11 -7.717 -2.905 -0.122 1.00 0.00 C ATOM 159 CG LYS A 11 -6.674 -3.410 0.879 1.00 0.00 C ATOM 160 CD LYS A 11 -7.243 -4.603 1.648 1.00 0.00 C ATOM 161 CE LYS A 11 -6.321 -4.943 2.821 1.00 0.00 C ATOM 162 NZ LYS A 11 -6.927 -6.041 3.627 1.00 0.00 N ATOM 0 H LYS A 11 -9.207 -1.150 -1.035 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.625 -1.055 -0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.644 -2.660 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.953 -3.689 -0.842 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.763 -3.702 0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.403 -2.613 1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.243 -4.370 2.014 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.339 -5.464 0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.342 -5.247 2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.168 -4.062 3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.301 -6.273 4.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.852 -5.735 3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.052 -6.883 3.029 1.00 0.00 H new ATOM 176 N GLU A 12 -6.843 -2.462 -3.110 1.00 0.00 N ATOM 177 CA GLU A 12 -6.067 -2.875 -4.268 1.00 0.00 C ATOM 178 C GLU A 12 -5.481 -1.653 -4.967 1.00 0.00 C ATOM 179 O GLU A 12 -4.495 -1.758 -5.697 1.00 0.00 O ATOM 180 CB GLU A 12 -6.954 -3.654 -5.244 1.00 0.00 C ATOM 181 CG GLU A 12 -7.150 -5.082 -4.731 1.00 0.00 C ATOM 182 CD GLU A 12 -5.879 -5.894 -4.953 1.00 0.00 C ATOM 183 OE1 GLU A 12 -5.343 -5.831 -6.048 1.00 0.00 O ATOM 184 OE2 GLU A 12 -5.460 -6.567 -4.026 1.00 0.00 O ATOM 0 H GLU A 12 -7.854 -2.484 -3.246 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.254 -3.519 -3.934 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.919 -3.159 -5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.496 -3.672 -6.233 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.400 -5.065 -3.670 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.987 -5.552 -5.248 1.00 0.00 H new ATOM 191 N ALA A 13 -6.092 -0.493 -4.737 1.00 0.00 N ATOM 192 CA ALA A 13 -5.617 0.743 -5.348 1.00 0.00 C ATOM 193 C ALA A 13 -4.500 1.356 -4.510 1.00 0.00 C ATOM 194 O ALA A 13 -3.676 2.116 -5.017 1.00 0.00 O ATOM 195 CB ALA A 13 -6.771 1.740 -5.476 1.00 0.00 C ATOM 0 H ALA A 13 -6.910 -0.384 -4.137 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.228 0.512 -6.340 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.408 2.660 -5.933 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.556 1.310 -6.099 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.173 1.960 -4.487 1.00 0.00 H new ATOM 201 N ALA A 14 -4.479 1.018 -3.223 1.00 0.00 N ATOM 202 CA ALA A 14 -3.458 1.540 -2.321 1.00 0.00 C ATOM 203 C ALA A 14 -2.233 0.630 -2.313 1.00 0.00 C ATOM 204 O ALA A 14 -1.150 1.037 -1.894 1.00 0.00 O ATOM 205 CB ALA A 14 -4.023 1.649 -0.904 1.00 0.00 C ATOM 0 H ALA A 14 -5.152 0.390 -2.785 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.160 2.528 -2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.256 2.039 -0.235 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.880 2.322 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.336 0.663 -0.560 1.00 0.00 H new ATOM 211 N LYS A 15 -2.413 -0.603 -2.777 1.00 0.00 N ATOM 212 CA LYS A 15 -1.312 -1.560 -2.814 1.00 0.00 C ATOM 213 C LYS A 15 -0.092 -0.944 -3.491 1.00 0.00 C ATOM 214 O LYS A 15 1.044 -1.260 -3.141 1.00 0.00 O ATOM 215 CB LYS A 15 -1.744 -2.830 -3.559 1.00 0.00 C ATOM 216 CG LYS A 15 -1.707 -2.590 -5.072 1.00 0.00 C ATOM 217 CD LYS A 15 -2.434 -3.730 -5.788 1.00 0.00 C ATOM 218 CE LYS A 15 -2.518 -3.424 -7.284 1.00 0.00 C ATOM 219 NZ LYS A 15 -1.144 -3.228 -7.829 1.00 0.00 N ATOM 0 H LYS A 15 -3.301 -0.960 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.045 -1.823 -1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.084 -3.657 -3.298 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.750 -3.116 -3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.179 -1.637 -5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.675 -2.530 -5.416 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.905 -4.670 -5.628 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.435 -3.853 -5.375 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.015 -4.242 -7.806 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.118 -2.529 -7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.164 -3.324 -8.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.802 -2.279 -7.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.506 -3.944 -7.427 1.00 0.00 H new ATOM 233 N ALA A 16 -0.331 -0.057 -4.452 1.00 0.00 N ATOM 234 CA ALA A 16 0.762 0.601 -5.156 1.00 0.00 C ATOM 235 C ALA A 16 1.610 1.375 -4.162 1.00 0.00 C ATOM 236 O ALA A 16 2.792 1.087 -3.970 1.00 0.00 O ATOM 237 CB ALA A 16 0.203 1.562 -6.204 1.00 0.00 C ATOM 0 H ALA A 16 -1.264 0.220 -4.758 1.00 0.00 H new ATOM 0 HA ALA A 16 1.374 -0.153 -5.652 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.026 2.050 -6.726 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.403 1.007 -6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.414 2.316 -5.714 1.00 0.00 H new ATOM 243 N ALA A 17 0.984 2.351 -3.522 1.00 0.00 N ATOM 244 CA ALA A 17 1.669 3.164 -2.526 1.00 0.00 C ATOM 245 C ALA A 17 2.387 2.266 -1.536 1.00 0.00 C ATOM 246 O ALA A 17 3.588 2.399 -1.302 1.00 0.00 O ATOM 247 CB ALA A 17 0.651 4.017 -1.774 1.00 0.00 C ATOM 0 H ALA A 17 0.006 2.600 -3.673 1.00 0.00 H new ATOM 0 HA ALA A 17 2.392 3.807 -3.028 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.165 4.625 -1.029 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.131 4.668 -2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.071 3.369 -1.278 1.00 0.00 H new ATOM 253 N ALA A 18 1.619 1.356 -0.962 1.00 0.00 N ATOM 254 CA ALA A 18 2.135 0.405 0.020 1.00 0.00 C ATOM 255 C ALA A 18 3.608 0.087 -0.234 1.00 0.00 C ATOM 256 O ALA A 18 4.433 0.174 0.675 1.00 0.00 O ATOM 257 CB ALA A 18 1.315 -0.887 -0.036 1.00 0.00 C ATOM 0 H ALA A 18 0.624 1.252 -1.159 1.00 0.00 H new ATOM 0 HA ALA A 18 2.050 0.858 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.701 -1.595 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.272 -0.666 0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.388 -1.321 -1.033 1.00 0.00 H new ATOM 263 N LYS A 19 3.937 -0.278 -1.471 1.00 0.00 N ATOM 264 CA LYS A 19 5.317 -0.598 -1.814 1.00 0.00 C ATOM 265 C LYS A 19 6.130 0.680 -1.966 1.00 0.00 C ATOM 266 O LYS A 19 6.990 0.988 -1.142 1.00 0.00 O ATOM 267 CB LYS A 19 5.385 -1.390 -3.126 1.00 0.00 C ATOM 268 CG LYS A 19 4.251 -2.426 -3.198 1.00 0.00 C ATOM 269 CD LYS A 19 3.423 -2.174 -4.458 1.00 0.00 C ATOM 270 CE LYS A 19 2.357 -3.262 -4.600 1.00 0.00 C ATOM 271 NZ LYS A 19 2.995 -4.521 -5.078 1.00 0.00 N ATOM 0 H LYS A 19 3.275 -0.358 -2.243 1.00 0.00 H new ATOM 0 HA LYS A 19 5.729 -1.206 -1.008 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.314 -0.707 -3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.349 -1.893 -3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.664 -3.435 -3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.620 -2.355 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.951 -1.193 -4.404 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.070 -2.169 -5.335 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.865 -3.432 -3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.587 -2.942 -5.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.259 -5.189 -5.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.625 -4.309 -5.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.547 -4.945 -4.306 1.00 0.00 H new ATOM 285 N ALA A 20 5.848 1.418 -3.035 1.00 0.00 N ATOM 286 CA ALA A 20 6.555 2.666 -3.306 1.00 0.00 C ATOM 287 C ALA A 20 6.803 3.442 -2.015 1.00 0.00 C ATOM 288 O ALA A 20 7.722 4.256 -1.936 1.00 0.00 O ATOM 289 CB ALA A 20 5.738 3.528 -4.270 1.00 0.00 C ATOM 0 H ALA A 20 5.138 1.175 -3.726 1.00 0.00 H new ATOM 0 HA ALA A 20 7.517 2.422 -3.757 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.271 4.458 -4.468 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.591 2.988 -5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.769 3.753 -3.825 1.00 0.00 H new ATOM 295 N ALA A 21 5.976 3.184 -1.007 1.00 0.00 N ATOM 296 CA ALA A 21 6.115 3.865 0.276 1.00 0.00 C ATOM 297 C ALA A 21 7.185 3.192 1.130 1.00 0.00 C ATOM 298 O ALA A 21 8.233 3.777 1.406 1.00 0.00 O ATOM 299 CB ALA A 21 4.780 3.847 1.023 1.00 0.00 C ATOM 0 H ALA A 21 5.208 2.514 -1.052 1.00 0.00 H new ATOM 0 HA ALA A 21 6.414 4.896 0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.892 4.357 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.023 4.356 0.427 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.473 2.815 1.195 1.00 0.00 H new ATOM 305 N GLY A 22 6.913 1.960 1.547 1.00 0.00 N ATOM 306 CA GLY A 22 7.858 1.216 2.371 1.00 0.00 C ATOM 307 C GLY A 22 9.198 1.064 1.660 1.00 0.00 C ATOM 308 O GLY A 22 10.255 1.127 2.287 1.00 0.00 O ATOM 0 H GLY A 22 6.052 1.458 1.330 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.002 1.731 3.321 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.450 0.232 2.601 1.00 0.00 H new ATOM 312 N LYS A 23 9.147 0.864 0.348 1.00 0.00 N ATOM 313 CA LYS A 23 10.366 0.707 -0.438 1.00 0.00 C ATOM 314 C LYS A 23 11.394 1.764 -0.043 1.00 0.00 C ATOM 315 O LYS A 23 12.421 1.452 0.559 1.00 0.00 O ATOM 316 CB LYS A 23 10.040 0.830 -1.932 1.00 0.00 C ATOM 317 CG LYS A 23 11.085 0.072 -2.757 1.00 0.00 C ATOM 318 CD LYS A 23 12.481 0.627 -2.456 1.00 0.00 C ATOM 319 CE LYS A 23 13.452 0.207 -3.563 1.00 0.00 C ATOM 320 NZ LYS A 23 13.315 1.135 -4.721 1.00 0.00 N ATOM 0 H LYS A 23 8.283 0.807 -0.191 1.00 0.00 H new ATOM 0 HA LYS A 23 10.786 -0.279 -0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.046 0.429 -2.131 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.024 1.880 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.047 -0.992 -2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.865 0.171 -3.820 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.443 1.714 -2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.830 0.256 -1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 23 14.476 0.223 -3.189 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.243 -0.816 -3.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.602 0.646 -5.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.325 1.441 -4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 13.923 1.966 -4.574 1.00 0.00 H new ATOM 334 N ALA A 24 11.108 3.015 -0.387 1.00 0.00 N ATOM 335 CA ALA A 24 12.012 4.114 -0.067 1.00 0.00 C ATOM 336 C ALA A 24 12.266 4.182 1.436 1.00 0.00 C ATOM 337 O ALA A 24 13.237 4.794 1.883 1.00 0.00 O ATOM 338 CB ALA A 24 11.413 5.437 -0.545 1.00 0.00 C ATOM 0 H ALA A 24 10.262 3.293 -0.885 1.00 0.00 H new ATOM 0 HA ALA A 24 12.960 3.939 -0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.094 6.253 -0.303 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.261 5.399 -1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.456 5.603 -0.050 1.00 0.00 H new ATOM 344 N ALA A 25 11.390 3.551 2.212 1.00 0.00 N ATOM 345 CA ALA A 25 11.534 3.550 3.664 1.00 0.00 C ATOM 346 C ALA A 25 12.582 2.529 4.097 1.00 0.00 C ATOM 347 O ALA A 25 13.430 2.815 4.942 1.00 0.00 O ATOM 348 CB ALA A 25 10.191 3.223 4.323 1.00 0.00 C ATOM 0 H ALA A 25 10.580 3.038 1.864 1.00 0.00 H new ATOM 0 HA ALA A 25 11.859 4.541 3.980 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.308 3.224 5.407 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.453 3.972 4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.855 2.239 3.995 1.00 0.00 H new ATOM 354 N LEU A 26 12.516 1.337 3.512 1.00 0.00 N ATOM 355 CA LEU A 26 13.463 0.279 3.845 1.00 0.00 C ATOM 356 C LEU A 26 14.793 0.508 3.134 1.00 0.00 C ATOM 357 O LEU A 26 15.839 0.042 3.586 1.00 0.00 O ATOM 358 CB LEU A 26 12.890 -1.081 3.433 1.00 0.00 C ATOM 359 CG LEU A 26 13.647 -2.203 4.146 1.00 0.00 C ATOM 360 CD1 LEU A 26 12.948 -2.543 5.466 1.00 0.00 C ATOM 361 CD2 LEU A 26 13.683 -3.450 3.256 1.00 0.00 C ATOM 0 H LEU A 26 11.822 1.081 2.810 1.00 0.00 H new ATOM 0 HA LEU A 26 13.632 0.292 4.922 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.830 -1.130 3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.969 -1.206 2.353 1.00 0.00 H new ATOM 0 HG LEU A 26 14.665 -1.871 4.349 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.491 -3.343 5.970 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.927 -1.660 6.105 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.928 -2.869 5.264 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.223 -4.247 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.665 -3.778 3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.187 -3.214 2.319 1.00 0.00 H new ATOM 373 N ASN A 27 14.744 1.227 2.017 1.00 0.00 N ATOM 374 CA ASN A 27 15.951 1.511 1.248 1.00 0.00 C ATOM 375 C ASN A 27 17.025 2.127 2.139 1.00 0.00 C ATOM 376 O ASN A 27 18.205 1.796 2.023 1.00 0.00 O ATOM 377 CB ASN A 27 15.623 2.467 0.099 1.00 0.00 C ATOM 378 CG ASN A 27 16.703 2.386 -0.975 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.956 2.294 -0.622 1.00 0.00 O flip ATOM 380 ND2 ASN A 27 16.397 2.406 -2.167 1.00 0.00 N flip ATOM 0 H ASN A 27 13.888 1.621 1.626 1.00 0.00 H new ATOM 0 HA ASN A 27 16.331 0.573 0.843 1.00 0.00 H new ATOM 0 HB2 ASN A 27 14.653 2.214 -0.330 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.549 3.488 0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 27 15.417 2.478 -2.441 1.00 0.00 H new ATOM 0 HD22 ASN A 27 17.123 2.351 -2.881 1.00 0.00 H new ATOM 387 N ALA A 28 16.610 3.024 3.027 1.00 0.00 N ATOM 388 CA ALA A 28 17.548 3.680 3.931 1.00 0.00 C ATOM 389 C ALA A 28 18.307 2.646 4.756 1.00 0.00 C ATOM 390 O ALA A 28 19.538 2.626 4.766 1.00 0.00 O ATOM 391 CB ALA A 28 16.797 4.630 4.866 1.00 0.00 C ATOM 0 H ALA A 28 15.638 3.312 3.140 1.00 0.00 H new ATOM 0 HA ALA A 28 18.261 4.248 3.334 1.00 0.00 H new ATOM 0 HB1 ALA A 28 17.505 5.115 5.537 1.00 0.00 H new ATOM 0 HB2 ALA A 28 16.279 5.387 4.277 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.071 4.066 5.451 1.00 0.00 H new ATOM 397 N VAL A 29 17.563 1.788 5.447 1.00 0.00 N ATOM 398 CA VAL A 29 18.173 0.752 6.273 1.00 0.00 C ATOM 399 C VAL A 29 19.339 0.096 5.539 1.00 0.00 C ATOM 400 O VAL A 29 20.440 -0.015 6.077 1.00 0.00 O ATOM 401 CB VAL A 29 17.132 -0.309 6.628 1.00 0.00 C ATOM 402 CG1 VAL A 29 17.703 -1.253 7.687 1.00 0.00 C ATOM 403 CG2 VAL A 29 15.877 0.374 7.178 1.00 0.00 C ATOM 0 H VAL A 29 16.543 1.789 5.452 1.00 0.00 H new ATOM 0 HA VAL A 29 18.548 1.215 7.185 1.00 0.00 H new ATOM 0 HB VAL A 29 16.876 -0.879 5.735 1.00 0.00 H new ATOM 0 HG11 VAL A 29 16.960 -2.009 7.939 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.597 -1.739 7.297 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.960 -0.684 8.581 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.133 -0.381 7.432 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.135 0.944 8.071 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.468 1.046 6.424 1.00 0.00 H new ATOM 413 N SER A 30 19.088 -0.337 4.309 1.00 0.00 N ATOM 414 CA SER A 30 20.123 -0.981 3.510 1.00 0.00 C ATOM 415 C SER A 30 21.317 -0.050 3.324 1.00 0.00 C ATOM 416 O SER A 30 22.463 -0.445 3.540 1.00 0.00 O ATOM 417 CB SER A 30 19.561 -1.371 2.143 1.00 0.00 C ATOM 418 OG SER A 30 18.591 -2.397 2.310 1.00 0.00 O ATOM 0 H SER A 30 18.183 -0.255 3.846 1.00 0.00 H new ATOM 0 HA SER A 30 20.454 -1.876 4.036 1.00 0.00 H new ATOM 0 HB2 SER A 30 19.110 -0.503 1.661 1.00 0.00 H new ATOM 0 HB3 SER A 30 20.364 -1.716 1.492 1.00 0.00 H new ATOM 0 HG SER A 30 18.227 -2.649 1.436 1.00 0.00 H new ATOM 424 N GLU A 31 21.042 1.186 2.919 1.00 0.00 N ATOM 425 CA GLU A 31 22.105 2.161 2.706 1.00 0.00 C ATOM 426 C GLU A 31 22.880 2.403 3.998 1.00 0.00 C ATOM 427 O GLU A 31 24.102 2.550 3.981 1.00 0.00 O ATOM 428 CB GLU A 31 21.511 3.481 2.211 1.00 0.00 C ATOM 429 CG GLU A 31 22.637 4.396 1.723 1.00 0.00 C ATOM 430 CD GLU A 31 22.050 5.670 1.125 1.00 0.00 C ATOM 431 OE1 GLU A 31 20.885 5.651 0.766 1.00 0.00 O ATOM 432 OE2 GLU A 31 22.776 6.647 1.035 1.00 0.00 O ATOM 0 H GLU A 31 20.101 1.534 2.733 1.00 0.00 H new ATOM 0 HA GLU A 31 22.789 1.765 1.955 1.00 0.00 H new ATOM 0 HB2 GLU A 31 20.804 3.294 1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.956 3.966 3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 31 23.300 4.645 2.552 1.00 0.00 H new ATOM 0 HG3 GLU A 31 23.240 3.878 0.977 1.00 0.00 H new ATOM 439 N ALA A 32 22.161 2.444 5.115 1.00 0.00 N ATOM 440 CA ALA A 32 22.793 2.669 6.410 1.00 0.00 C ATOM 441 C ALA A 32 23.860 1.612 6.680 1.00 0.00 C ATOM 442 O ALA A 32 24.932 1.629 6.075 1.00 0.00 O ATOM 443 CB ALA A 32 21.739 2.631 7.519 1.00 0.00 C ATOM 0 H ALA A 32 21.149 2.325 5.150 1.00 0.00 H new ATOM 0 HA ALA A 32 23.269 3.650 6.395 1.00 0.00 H new ATOM 0 HB1 ALA A 32 22.219 2.800 8.483 1.00 0.00 H new ATOM 0 HB2 ALA A 32 20.996 3.409 7.342 1.00 0.00 H new ATOM 0 HB3 ALA A 32 21.250 1.657 7.523 1.00 0.00 H new ATOM 449 N VAL A 33 23.559 0.693 7.592 1.00 0.00 N ATOM 450 CA VAL A 33 24.502 -0.366 7.934 1.00 0.00 C ATOM 451 C VAL A 33 25.880 0.217 8.228 1.00 0.00 C ATOM 452 O VAL A 33 26.699 0.372 7.322 1.00 0.00 O ATOM 453 CB VAL A 33 24.605 -1.367 6.782 1.00 0.00 C ATOM 454 CG1 VAL A 33 25.579 -2.483 7.162 1.00 0.00 C ATOM 455 CG2 VAL A 33 23.225 -1.969 6.507 1.00 0.00 C ATOM 0 H VAL A 33 22.677 0.660 8.104 1.00 0.00 H new ATOM 0 HA VAL A 33 24.138 -0.875 8.826 1.00 0.00 H new ATOM 0 HB VAL A 33 24.966 -0.858 5.889 1.00 0.00 H new ATOM 0 HG11 VAL A 33 25.653 -3.197 6.341 1.00 0.00 H new ATOM 0 HG12 VAL A 33 26.562 -2.056 7.361 1.00 0.00 H new ATOM 0 HG13 VAL A 33 25.218 -2.993 8.055 1.00 0.00 H new ATOM 0 HG21 VAL A 33 23.296 -2.683 5.686 1.00 0.00 H new ATOM 0 HG22 VAL A 33 22.866 -2.479 7.401 1.00 0.00 H new ATOM 0 HG23 VAL A 33 22.529 -1.175 6.238 1.00 0.00 H new HETATM 465 N NH2 A 34 26.187 0.554 9.451 1.00 0.00 N TER 468 NH2 A 34