USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 hydrogens (8 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 NoAdj-H: A 9 SEP H2 : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 9 SEP H : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.152 (180deg=0.0526) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.0834 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= 0.936 (180deg=0.736) USER MOD Single : A 13 ASN : amide:sc= -0.0145 K(o=-0.015,f=-0.93) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -9.840 -3.254 -4.002 1.00 0.00 N ATOM 2 CA CYS A 1 -9.658 -2.699 -2.627 1.00 0.00 C ATOM 3 C CYS A 1 -8.404 -1.800 -2.544 1.00 0.00 C ATOM 4 O CYS A 1 -7.555 -1.845 -3.434 1.00 0.00 O ATOM 5 CB CYS A 1 -9.626 -3.830 -1.563 1.00 0.00 C ATOM 6 SG CYS A 1 -11.197 -4.756 -1.562 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.295 -4.187 -3.942 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.439 -2.612 -4.559 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.913 -3.350 -4.463 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.521 -2.070 -2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.798 -4.508 -1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.449 -3.403 -0.576 1.00 0.00 H new ATOM 0 HG CYS A 1 -11.145 -5.697 -0.667 1.00 0.00 H new ATOM 13 N ARG A 2 -8.260 -0.996 -1.473 1.00 0.00 N ATOM 14 CA ARG A 2 -7.091 -0.119 -1.230 1.00 0.00 C ATOM 15 C ARG A 2 -5.901 -0.925 -0.657 1.00 0.00 C ATOM 16 O ARG A 2 -5.567 -0.812 0.529 1.00 0.00 O ATOM 17 CB ARG A 2 -7.464 1.059 -0.302 1.00 0.00 C ATOM 18 CG ARG A 2 -8.374 2.154 -0.893 1.00 0.00 C ATOM 19 CD ARG A 2 -9.876 1.830 -0.918 1.00 0.00 C ATOM 20 NE ARG A 2 -10.327 1.347 -2.236 1.00 0.00 N ATOM 21 CZ ARG A 2 -11.560 0.959 -2.544 1.00 0.00 C ATOM 22 NH1 ARG A 2 -11.856 0.671 -3.794 1.00 0.00 N ATOM 23 NH2 ARG A 2 -12.506 0.845 -1.636 1.00 0.00 N ATOM 0 H ARG A 2 -8.964 -0.934 -0.737 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.781 0.297 -2.188 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.954 0.652 0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.541 1.531 0.034 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.228 3.070 -0.321 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.048 2.360 -1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.094 1.074 -0.163 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.441 2.722 -0.648 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.629 1.307 -2.979 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.141 0.746 -4.518 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.800 0.372 -4.039 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.304 1.057 -0.659 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.442 0.544 -1.909 1.00 0.00 H new ATOM 34 N LYS A 3 -5.285 -1.777 -1.485 1.00 0.00 N ATOM 35 CA LYS A 3 -4.215 -2.722 -1.108 1.00 0.00 C ATOM 36 C LYS A 3 -3.389 -3.197 -2.323 1.00 0.00 C ATOM 37 O LYS A 3 -3.854 -3.083 -3.458 1.00 0.00 O ATOM 38 CB LYS A 3 -4.848 -3.890 -0.324 1.00 0.00 C ATOM 39 CG LYS A 3 -3.892 -4.636 0.631 1.00 0.00 C ATOM 40 CD LYS A 3 -4.568 -5.653 1.559 1.00 0.00 C ATOM 41 CE LYS A 3 -5.527 -4.988 2.568 1.00 0.00 C ATOM 42 NZ LYS A 3 -6.109 -5.975 3.520 1.00 0.00 N ATOM 0 H LYS A 3 -5.524 -1.833 -2.475 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.495 -2.212 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.687 -3.505 0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.255 -4.607 -1.037 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.139 -5.153 0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.367 -3.902 1.242 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.121 -6.375 0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.803 -6.209 2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.991 -4.220 3.125 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.331 -4.488 2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.747 -5.486 4.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.643 -6.694 2.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.344 -6.435 4.054 1.00 0.00 H new ATOM 52 N ALA A 4 -2.176 -3.735 -2.089 1.00 0.00 N ATOM 53 CA ALA A 4 -1.258 -4.183 -3.154 1.00 0.00 C ATOM 54 C ALA A 4 -1.811 -5.349 -4.005 1.00 0.00 C ATOM 55 O ALA A 4 -1.515 -5.427 -5.200 1.00 0.00 O ATOM 56 CB ALA A 4 0.081 -4.555 -2.495 1.00 0.00 C ATOM 0 H ALA A 4 -1.803 -3.872 -1.149 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.129 -3.365 -3.862 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.782 -4.891 -3.259 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.490 -3.683 -1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.079 -5.355 -1.773 1.00 0.00 H new ATOM 62 N GLY A 5 -2.610 -6.250 -3.409 1.00 0.00 N ATOM 63 CA GLY A 5 -3.311 -7.341 -4.116 1.00 0.00 C ATOM 64 C GLY A 5 -2.355 -8.386 -4.701 1.00 0.00 C ATOM 65 O GLY A 5 -2.490 -8.755 -5.869 1.00 0.00 O ATOM 0 H GLY A 5 -2.792 -6.243 -2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.998 -7.831 -3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.914 -6.918 -4.920 1.00 0.00 H new ATOM 69 N VAL A 6 -1.376 -8.834 -3.903 1.00 0.00 N ATOM 70 CA VAL A 6 -0.234 -9.668 -4.349 1.00 0.00 C ATOM 71 C VAL A 6 0.580 -10.264 -3.191 1.00 0.00 C ATOM 72 O VAL A 6 0.901 -11.452 -3.199 1.00 0.00 O ATOM 73 CB VAL A 6 0.694 -8.851 -5.294 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.462 -7.694 -4.632 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.661 -9.760 -6.066 1.00 0.00 C ATOM 0 H VAL A 6 -1.349 -8.626 -2.905 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.664 -10.512 -4.889 1.00 0.00 H new ATOM 0 HB VAL A 6 0.001 -8.377 -5.989 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.078 -7.192 -5.378 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.753 -6.983 -4.208 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.100 -8.087 -3.840 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.292 -9.152 -6.715 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.286 -10.308 -5.361 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.092 -10.466 -6.671 1.00 0.00 H new ATOM 85 N GLY A 7 0.897 -9.421 -2.201 1.00 0.00 N ATOM 86 CA GLY A 7 1.797 -9.726 -1.070 1.00 0.00 C ATOM 87 C GLY A 7 2.938 -8.715 -0.914 1.00 0.00 C ATOM 88 O GLY A 7 4.095 -9.113 -0.781 1.00 0.00 O ATOM 0 H GLY A 7 0.523 -8.473 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.215 -9.752 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.219 -10.721 -1.209 1.00 0.00 H new ATOM 92 N GLN A 8 2.602 -7.417 -0.967 1.00 0.00 N ATOM 93 CA GLN A 8 3.522 -6.267 -0.947 1.00 0.00 C ATOM 94 C GLN A 8 4.683 -6.355 -1.985 1.00 0.00 C ATOM 95 O GLN A 8 5.859 -6.209 -1.647 1.00 0.00 O ATOM 96 CB GLN A 8 3.954 -5.937 0.501 1.00 0.00 C ATOM 97 CG GLN A 8 2.858 -5.176 1.283 1.00 0.00 C ATOM 98 CD GLN A 8 3.179 -4.989 2.775 1.00 0.00 C ATOM 99 OE1 GLN A 8 4.240 -5.327 3.287 1.00 0.00 O ATOM 100 NE2 GLN A 8 2.265 -4.430 3.545 1.00 0.00 N ATOM 0 H GLN A 8 1.627 -7.124 -1.028 1.00 0.00 H new ATOM 0 HA GLN A 8 2.967 -5.400 -1.305 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.195 -6.862 1.025 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.864 -5.337 0.478 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.712 -4.197 0.827 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.916 -5.716 1.188 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.372 -4.138 3.147 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.451 -4.290 4.538 1.00 0.00 H new HETATM 107 N SEP A 9 4.326 -6.545 -3.266 1.00 0.00 N HETATM 108 CA SEP A 9 5.203 -6.434 -4.458 1.00 0.00 C HETATM 109 CB SEP A 9 5.468 -7.819 -5.084 1.00 0.00 C HETATM 110 OG SEP A 9 6.490 -7.713 -6.070 1.00 0.00 O HETATM 111 C SEP A 9 4.604 -5.417 -5.448 1.00 0.00 C HETATM 112 O SEP A 9 3.904 -5.738 -6.417 1.00 0.00 O HETATM 113 P SEP A 9 7.064 -8.996 -6.887 1.00 0.00 P HETATM 114 O1P SEP A 9 5.890 -9.561 -7.604 1.00 0.00 O HETATM 115 O2P SEP A 9 8.082 -8.390 -7.787 1.00 0.00 O HETATM 116 O3P SEP A 9 7.640 -9.890 -5.848 1.00 0.00 O HETATM 0 HB3 SEP A 9 5.767 -8.527 -4.311 1.00 0.00 H new HETATM 0 HB2 SEP A 9 4.554 -8.206 -5.534 1.00 0.00 H new HETATM 0 HA SEP A 9 6.181 -6.056 -4.161 1.00 0.00 H new ATOM 121 N TRP A 10 4.843 -4.138 -5.137 1.00 0.00 N ATOM 122 CA TRP A 10 4.227 -2.943 -5.730 1.00 0.00 C ATOM 123 C TRP A 10 5.081 -1.675 -5.445 1.00 0.00 C ATOM 124 O TRP A 10 6.285 -1.781 -5.208 1.00 0.00 O ATOM 125 CB TRP A 10 2.785 -2.822 -5.172 1.00 0.00 C ATOM 126 CG TRP A 10 2.698 -2.482 -3.710 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.256 -3.202 -2.718 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.068 -1.349 -3.042 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.080 -2.576 -1.506 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.355 -1.423 -1.646 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.327 -0.236 -3.476 1.00 0.00 C ATOM 132 CZ2 TRP A 10 1.959 -0.444 -0.735 1.00 0.00 C ATOM 133 CZ3 TRP A 10 0.875 0.734 -2.561 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.196 0.637 -1.194 1.00 0.00 C ATOM 0 H TRP A 10 5.519 -3.892 -4.414 1.00 0.00 H new ATOM 0 HA TRP A 10 4.183 -3.035 -6.815 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.254 -2.058 -5.740 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.265 -3.765 -5.342 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.771 -4.141 -2.855 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.442 -2.925 -0.619 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.101 -0.123 -4.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.236 -0.518 0.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.276 1.561 -2.912 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.855 1.393 -0.502 1.00 0.00 H new ATOM 144 N LYS A 11 4.480 -0.471 -5.439 1.00 0.00 N ATOM 145 CA LYS A 11 5.219 0.794 -5.249 1.00 0.00 C ATOM 146 C LYS A 11 5.888 0.938 -3.861 1.00 0.00 C ATOM 147 O LYS A 11 7.019 1.422 -3.780 1.00 0.00 O ATOM 148 CB LYS A 11 4.333 1.997 -5.661 1.00 0.00 C ATOM 149 CG LYS A 11 3.263 2.432 -4.646 1.00 0.00 C ATOM 150 CD LYS A 11 3.753 3.505 -3.664 1.00 0.00 C ATOM 151 CE LYS A 11 3.017 3.485 -2.307 1.00 0.00 C ATOM 152 NZ LYS A 11 1.731 4.236 -2.353 1.00 0.00 N ATOM 0 H LYS A 11 3.476 -0.346 -5.565 1.00 0.00 H new ATOM 0 HA LYS A 11 6.076 0.777 -5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.983 2.849 -5.860 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.835 1.750 -6.599 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.395 2.813 -5.185 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.931 1.560 -4.083 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.820 3.367 -3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.629 4.487 -4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.823 2.453 -2.016 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.660 3.916 -1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.407 4.430 -1.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.872 5.135 -2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.015 3.668 -2.850 1.00 0.00 H new ATOM 162 N GLU A 12 5.188 0.487 -2.798 1.00 0.00 N ATOM 163 CA GLU A 12 5.568 0.478 -1.374 1.00 0.00 C ATOM 164 C GLU A 12 5.776 1.868 -0.731 1.00 0.00 C ATOM 165 O GLU A 12 6.014 2.859 -1.414 1.00 0.00 O ATOM 166 CB GLU A 12 6.800 -0.414 -1.111 1.00 0.00 C ATOM 167 CG GLU A 12 6.501 -1.904 -1.218 1.00 0.00 C ATOM 168 CD GLU A 12 7.753 -2.729 -0.897 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.556 -3.009 -1.819 1.00 0.00 O ATOM 170 OE2 GLU A 12 7.919 -3.121 0.291 1.00 0.00 O ATOM 0 H GLU A 12 4.260 0.085 -2.929 1.00 0.00 H new ATOM 0 HA GLU A 12 4.693 0.053 -0.882 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.585 -0.156 -1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.189 -0.199 -0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.698 -2.170 -0.531 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.152 -2.139 -2.223 1.00 0.00 H new ATOM 175 N ASN A 13 5.687 1.915 0.610 1.00 0.00 N ATOM 176 CA ASN A 13 5.889 3.084 1.484 1.00 0.00 C ATOM 177 C ASN A 13 4.669 4.047 1.456 1.00 0.00 C ATOM 178 O ASN A 13 4.620 4.990 0.656 1.00 0.00 O ATOM 179 CB ASN A 13 7.242 3.784 1.213 1.00 0.00 C ATOM 180 CG ASN A 13 7.630 4.782 2.299 1.00 0.00 C ATOM 181 OD1 ASN A 13 7.202 4.697 3.453 1.00 0.00 O ATOM 182 ND2 ASN A 13 8.477 5.762 1.984 1.00 0.00 N ATOM 0 H ASN A 13 5.456 1.080 1.148 1.00 0.00 H new ATOM 0 HA ASN A 13 5.951 2.721 2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.023 3.029 1.126 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.191 4.301 0.255 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.766 6.434 2.695 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.836 5.840 1.032 1.00 0.00 H new HETATM 188 N SEP A 14 3.686 3.745 2.322 1.00 0.00 N HETATM 189 CA SEP A 14 2.436 4.481 2.653 1.00 0.00 C HETATM 190 CB SEP A 14 2.630 6.005 2.804 1.00 0.00 C HETATM 191 OG SEP A 14 3.528 6.306 3.869 1.00 0.00 O HETATM 192 C SEP A 14 1.287 4.172 1.666 1.00 0.00 C HETATM 193 O SEP A 14 1.406 4.503 0.479 1.00 0.00 O HETATM 194 P SEP A 14 3.891 7.839 4.306 1.00 0.00 P HETATM 195 O1P SEP A 14 2.593 8.472 4.666 1.00 0.00 O HETATM 196 O2P SEP A 14 4.801 7.645 5.467 1.00 0.00 O HETATM 197 O3P SEP A 14 4.553 8.448 3.118 1.00 0.00 O HETATM 0 HB3 SEP A 14 3.014 6.420 1.872 1.00 0.00 H new HETATM 0 HB2 SEP A 14 1.667 6.480 2.991 1.00 0.00 H new HETATM 0 HA SEP A 14 2.150 4.104 3.635 1.00 0.00 H new ATOM 202 N PRO A 15 0.178 3.522 2.106 1.00 0.00 N ATOM 203 CA PRO A 15 -0.934 3.145 1.230 1.00 0.00 C ATOM 204 C PRO A 15 -1.994 4.238 1.035 1.00 0.00 C ATOM 205 O PRO A 15 -2.716 4.181 0.044 1.00 0.00 O ATOM 206 CB PRO A 15 -1.554 1.910 1.898 1.00 0.00 C ATOM 207 CG PRO A 15 -1.319 2.150 3.383 1.00 0.00 C ATOM 208 CD PRO A 15 0.040 2.843 3.391 1.00 0.00 C ATOM 0 HA PRO A 15 -0.561 2.962 0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.616 1.821 1.669 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.077 0.990 1.560 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.097 2.775 3.822 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.303 1.218 3.948 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.105 3.556 4.213 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.842 2.119 3.533 1.00 0.00 H new ATOM 213 N LEU A 16 -2.117 5.198 1.969 1.00 0.00 N ATOM 214 CA LEU A 16 -3.234 6.153 2.003 1.00 0.00 C ATOM 215 C LEU A 16 -3.170 7.224 0.893 1.00 0.00 C ATOM 216 O LEU A 16 -4.010 7.223 -0.007 1.00 0.00 O ATOM 217 CB LEU A 16 -3.452 6.720 3.431 1.00 0.00 C ATOM 218 CG LEU A 16 -2.242 7.317 4.196 1.00 0.00 C ATOM 219 CD1 LEU A 16 -2.720 8.444 5.123 1.00 0.00 C ATOM 220 CD2 LEU A 16 -1.508 6.266 5.044 1.00 0.00 C ATOM 0 H LEU A 16 -1.442 5.332 2.722 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.137 5.593 1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.214 7.496 3.364 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.866 5.919 4.043 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.547 7.696 3.446 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.867 8.861 5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.194 9.226 4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.439 8.046 5.839 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.670 6.735 5.559 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.196 5.846 5.778 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.137 5.471 4.397 1.00 0.00 H new ATOM 231 N ASN A 17 -2.209 8.160 0.966 1.00 0.00 N ATOM 232 CA ASN A 17 -1.960 9.222 -0.028 1.00 0.00 C ATOM 233 C ASN A 17 -3.197 10.124 -0.271 1.00 0.00 C ATOM 234 O ASN A 17 -3.449 10.593 -1.384 1.00 0.00 O ATOM 235 CB ASN A 17 -1.336 8.631 -1.315 1.00 0.00 C ATOM 236 CG ASN A 17 0.116 8.184 -1.144 1.00 0.00 C ATOM 237 OD1 ASN A 17 0.624 7.986 -0.044 1.00 0.00 O ATOM 238 ND2 ASN A 17 0.845 8.042 -2.244 1.00 0.00 N ATOM 0 H ASN A 17 -1.557 8.201 1.750 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.219 9.905 0.386 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.933 7.779 -1.640 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.386 9.377 -2.108 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.825 7.769 -2.174 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.425 8.206 -3.159 1.00 0.00 H new ATOM 244 N VAL A 18 -3.985 10.358 0.787 1.00 0.00 N ATOM 245 CA VAL A 18 -5.193 11.219 0.745 1.00 0.00 C ATOM 246 C VAL A 18 -4.807 12.704 0.578 1.00 0.00 C ATOM 247 O VAL A 18 -5.446 13.429 -0.184 1.00 0.00 O ATOM 248 CB VAL A 18 -6.080 11.017 2.001 1.00 0.00 C ATOM 249 CG1 VAL A 18 -7.302 11.953 2.030 1.00 0.00 C ATOM 250 CG2 VAL A 18 -6.596 9.567 2.078 1.00 0.00 C ATOM 0 H VAL A 18 -3.808 9.956 1.707 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.779 10.919 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.440 11.250 2.852 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.884 11.764 2.932 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.966 12.990 2.025 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.923 11.768 1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.216 9.448 2.967 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.188 9.344 1.190 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.750 8.882 2.132 1.00 0.00 H new ATOM 260 N SER A 19 -3.729 13.137 1.258 1.00 0.00 N ATOM 261 CA SER A 19 -3.088 14.457 1.123 1.00 0.00 C ATOM 262 C SER A 19 -4.051 15.640 1.353 1.00 0.00 C ATOM 263 O SER A 19 -4.287 16.445 0.419 1.00 0.00 O ATOM 264 CB SER A 19 -2.322 14.550 -0.200 1.00 0.00 C ATOM 265 OG SER A 19 -1.329 13.526 -0.261 1.00 0.00 O ATOM 266 OXT SER A 19 -4.539 15.784 2.498 1.00 0.00 O ATOM 0 H SER A 19 -3.261 12.549 1.947 1.00 0.00 H new ATOM 0 HA SER A 19 -2.362 14.545 1.932 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.012 14.449 -1.038 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.852 15.530 -0.290 1.00 0.00 H new ATOM 0 HG SER A 19 -0.844 13.590 -1.110 1.00 0.00 H new TER 271 SER A 19