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+ 156:sc= 0.0986 (180deg=0.0336) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.0797 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc=-0.00283 K(o=-0.0028,f=-0.76) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= 1.21 (180deg=1.11) USER MOD Single : A 13 ASN : amide:sc=-0.00324 X(o=-0.0032,f=-0.0032) USER MOD Single : A 17 ASN : amide:sc= -0.0103 X(o=-0.01,f=-0.42) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.539 -0.438 -0.500 1.00 0.00 N ATOM 2 CA CYS A 1 -7.179 0.161 -0.365 1.00 0.00 C ATOM 3 C CYS A 1 -6.525 -0.247 0.972 1.00 0.00 C ATOM 4 O CYS A 1 -6.782 0.387 1.998 1.00 0.00 O ATOM 5 CB CYS A 1 -7.224 1.706 -0.522 1.00 0.00 C ATOM 6 SG CYS A 1 -7.819 2.175 -2.180 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.107 0.135 -1.156 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.457 -1.407 -0.869 1.00 0.00 H new ATOM 0 H3 CYS A 1 -9.002 -0.460 0.431 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.561 -0.232 -1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.878 2.134 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.230 2.121 -0.357 1.00 0.00 H new ATOM 0 HG CYS A 1 -7.848 3.471 -2.280 1.00 0.00 H new ATOM 13 N ARG A 2 -5.679 -1.295 0.970 1.00 0.00 N ATOM 14 CA ARG A 2 -4.911 -1.772 2.145 1.00 0.00 C ATOM 15 C ARG A 2 -3.765 -2.712 1.727 1.00 0.00 C ATOM 16 O ARG A 2 -2.596 -2.425 1.991 1.00 0.00 O ATOM 17 CB ARG A 2 -5.847 -2.443 3.178 1.00 0.00 C ATOM 18 CG ARG A 2 -5.181 -2.568 4.558 1.00 0.00 C ATOM 19 CD ARG A 2 -6.131 -3.207 5.580 1.00 0.00 C ATOM 20 NE ARG A 2 -5.545 -3.188 6.934 1.00 0.00 N ATOM 21 CZ ARG A 2 -5.924 -3.920 7.978 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.323 -3.760 9.137 1.00 0.00 N ATOM 23 NH2 ARG A 2 -6.894 -4.811 7.899 1.00 0.00 N ATOM 0 H ARG A 2 -5.504 -1.850 0.132 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.456 -0.904 2.621 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.764 -1.861 3.269 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.132 -3.433 2.821 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.276 -3.169 4.474 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.877 -1.582 4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.080 -2.671 5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.346 -4.235 5.288 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.767 -2.546 7.085 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.571 -3.078 9.232 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.609 -4.318 9.941 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.381 -4.957 7.015 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.156 -5.354 8.722 1.00 0.00 H new ATOM 34 N LYS A 3 -4.093 -3.812 1.038 1.00 0.00 N ATOM 35 CA LYS A 3 -3.128 -4.748 0.431 1.00 0.00 C ATOM 36 C LYS A 3 -2.714 -4.322 -0.999 1.00 0.00 C ATOM 37 O LYS A 3 -3.407 -3.537 -1.650 1.00 0.00 O ATOM 38 CB LYS A 3 -3.747 -6.165 0.415 1.00 0.00 C ATOM 39 CG LYS A 3 -3.949 -6.768 1.816 1.00 0.00 C ATOM 40 CD LYS A 3 -4.523 -8.191 1.696 1.00 0.00 C ATOM 41 CE LYS A 3 -4.588 -8.941 3.037 1.00 0.00 C ATOM 42 NZ LYS A 3 -5.604 -8.380 3.969 1.00 0.00 N ATOM 0 H LYS A 3 -5.063 -4.086 0.881 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.220 -4.740 1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.709 -6.126 -0.096 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.104 -6.826 -0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.000 -6.793 2.351 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.626 -6.141 2.397 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.525 -8.135 1.271 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.912 -8.763 0.998 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.815 -9.990 2.849 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.608 -8.907 3.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.602 -8.926 4.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.376 -7.386 4.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.545 -8.436 3.531 1.00 0.00 H new ATOM 52 N ALA A 4 -1.624 -4.906 -1.514 1.00 0.00 N ATOM 53 CA ALA A 4 -1.156 -4.752 -2.903 1.00 0.00 C ATOM 54 C ALA A 4 -1.747 -5.788 -3.894 1.00 0.00 C ATOM 55 O ALA A 4 -1.406 -5.768 -5.079 1.00 0.00 O ATOM 56 CB ALA A 4 0.378 -4.789 -2.873 1.00 0.00 C ATOM 0 H ALA A 4 -1.024 -5.518 -0.961 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.516 -3.799 -3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.765 -4.678 -3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.750 -3.974 -2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.711 -5.741 -2.460 1.00 0.00 H new ATOM 62 N GLY A 5 -2.596 -6.717 -3.420 1.00 0.00 N ATOM 63 CA GLY A 5 -3.144 -7.831 -4.220 1.00 0.00 C ATOM 64 C GLY A 5 -2.140 -8.973 -4.412 1.00 0.00 C ATOM 65 O GLY A 5 -2.068 -9.546 -5.498 1.00 0.00 O ATOM 0 H GLY A 5 -2.927 -6.716 -2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.038 -8.218 -3.732 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.451 -7.455 -5.196 1.00 0.00 H new ATOM 69 N VAL A 6 -1.356 -9.278 -3.367 1.00 0.00 N ATOM 70 CA VAL A 6 -0.180 -10.183 -3.376 1.00 0.00 C ATOM 71 C VAL A 6 0.466 -10.304 -1.990 1.00 0.00 C ATOM 72 O VAL A 6 0.709 -11.396 -1.481 1.00 0.00 O ATOM 73 CB VAL A 6 0.897 -9.725 -4.406 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.438 -8.281 -4.245 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.064 -10.727 -4.446 1.00 0.00 C ATOM 0 H VAL A 6 -1.528 -8.884 -2.442 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.559 -11.161 -3.671 1.00 0.00 H new ATOM 0 HB VAL A 6 0.362 -9.708 -5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.179 -8.082 -5.019 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.616 -7.572 -4.339 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.900 -8.173 -3.264 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.807 -10.392 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.522 -10.791 -3.459 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.691 -11.709 -4.737 1.00 0.00 H new ATOM 85 N GLY A 7 0.730 -9.137 -1.405 1.00 0.00 N ATOM 86 CA GLY A 7 1.529 -8.918 -0.195 1.00 0.00 C ATOM 87 C GLY A 7 2.243 -7.586 -0.373 1.00 0.00 C ATOM 88 O GLY A 7 1.636 -6.542 -0.133 1.00 0.00 O ATOM 0 H GLY A 7 0.370 -8.262 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.893 -8.900 0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.247 -9.726 -0.055 1.00 0.00 H new ATOM 92 N GLN A 8 3.473 -7.608 -0.895 1.00 0.00 N ATOM 93 CA GLN A 8 4.185 -6.403 -1.331 1.00 0.00 C ATOM 94 C GLN A 8 5.119 -6.675 -2.544 1.00 0.00 C ATOM 95 O GLN A 8 6.288 -7.027 -2.361 1.00 0.00 O ATOM 96 CB GLN A 8 4.972 -5.737 -0.171 1.00 0.00 C ATOM 97 CG GLN A 8 4.165 -4.940 0.883 1.00 0.00 C ATOM 98 CD GLN A 8 3.681 -5.753 2.096 1.00 0.00 C ATOM 99 OE1 GLN A 8 3.894 -6.952 2.237 1.00 0.00 O ATOM 100 NE2 GLN A 8 3.022 -5.119 3.046 1.00 0.00 N ATOM 0 H GLN A 8 4.006 -8.468 -1.028 1.00 0.00 H new ATOM 0 HA GLN A 8 3.417 -5.702 -1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.525 -6.518 0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.708 -5.063 -0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.782 -4.116 1.242 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.297 -4.498 0.393 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.831 -4.121 2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.704 -5.626 3.872 1.00 0.00 H new HETATM 107 N SEP A 9 4.611 -6.480 -3.777 1.00 0.00 N HETATM 108 CA SEP A 9 5.391 -6.443 -5.045 1.00 0.00 C HETATM 109 CB SEP A 9 5.573 -7.828 -5.712 1.00 0.00 C HETATM 110 OG SEP A 9 4.442 -8.309 -6.427 1.00 0.00 O HETATM 111 C SEP A 9 4.941 -5.309 -6.003 1.00 0.00 C HETATM 112 O SEP A 9 4.673 -5.480 -7.196 1.00 0.00 O HETATM 113 P SEP A 9 4.561 -9.472 -7.567 1.00 0.00 P HETATM 114 O1P SEP A 9 5.154 -10.647 -6.871 1.00 0.00 O HETATM 115 O2P SEP A 9 3.153 -9.678 -8.002 1.00 0.00 O HETATM 116 O3P SEP A 9 5.431 -8.898 -8.630 1.00 0.00 O HETATM 0 HB3 SEP A 9 6.420 -7.775 -6.396 1.00 0.00 H new HETATM 0 HB2 SEP A 9 5.831 -8.554 -4.941 1.00 0.00 H new HETATM 0 HA SEP A 9 6.406 -6.168 -4.758 1.00 0.00 H new ATOM 121 N TRP A 10 4.845 -4.105 -5.428 1.00 0.00 N ATOM 122 CA TRP A 10 4.254 -2.884 -5.998 1.00 0.00 C ATOM 123 C TRP A 10 5.131 -1.642 -5.693 1.00 0.00 C ATOM 124 O TRP A 10 6.348 -1.770 -5.540 1.00 0.00 O ATOM 125 CB TRP A 10 2.818 -2.773 -5.440 1.00 0.00 C ATOM 126 CG TRP A 10 2.731 -2.505 -3.966 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.198 -3.315 -2.995 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.114 -1.392 -3.258 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.055 -2.717 -1.761 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.385 -1.526 -1.866 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.369 -0.270 -3.654 1.00 0.00 C ATOM 132 CZ2 TRP A 10 2.012 -0.560 -0.927 1.00 0.00 C ATOM 133 CZ3 TRP A 10 0.887 0.640 -2.696 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.218 0.515 -1.339 1.00 0.00 C ATOM 0 H TRP A 10 5.203 -3.944 -4.486 1.00 0.00 H new ATOM 0 HA TRP A 10 4.211 -2.933 -7.086 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.298 -1.975 -5.971 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.287 -3.699 -5.658 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.624 -4.294 -3.160 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.402 -3.109 -0.886 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.165 -0.104 -4.701 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.332 -0.643 0.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.249 1.452 -3.012 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.864 1.240 -0.621 1.00 0.00 H new ATOM 144 N LYS A 11 4.551 -0.433 -5.585 1.00 0.00 N ATOM 145 CA LYS A 11 5.318 0.804 -5.311 1.00 0.00 C ATOM 146 C LYS A 11 5.883 0.908 -3.873 1.00 0.00 C ATOM 147 O LYS A 11 6.911 1.553 -3.665 1.00 0.00 O ATOM 148 CB LYS A 11 4.499 2.043 -5.731 1.00 0.00 C ATOM 149 CG LYS A 11 3.304 2.348 -4.818 1.00 0.00 C ATOM 150 CD LYS A 11 3.555 3.435 -3.765 1.00 0.00 C ATOM 151 CE LYS A 11 2.386 3.425 -2.763 1.00 0.00 C ATOM 152 NZ LYS A 11 2.179 4.760 -2.136 1.00 0.00 N ATOM 0 H LYS A 11 3.547 -0.282 -5.684 1.00 0.00 H new ATOM 0 HA LYS A 11 6.214 0.759 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.158 2.911 -5.749 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.136 1.897 -6.748 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.460 2.651 -5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.011 1.430 -4.308 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.498 3.252 -3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.637 4.412 -4.241 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.473 3.119 -3.274 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.580 2.686 -1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.569 4.660 -1.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.097 5.155 -1.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.726 5.399 -2.820 1.00 0.00 H new ATOM 162 N GLU A 12 5.210 0.274 -2.904 1.00 0.00 N ATOM 163 CA GLU A 12 5.617 0.087 -1.498 1.00 0.00 C ATOM 164 C GLU A 12 5.983 1.391 -0.747 1.00 0.00 C ATOM 165 O GLU A 12 7.148 1.631 -0.416 1.00 0.00 O ATOM 166 CB GLU A 12 6.782 -0.928 -1.400 1.00 0.00 C ATOM 167 CG GLU A 12 6.465 -2.349 -1.866 1.00 0.00 C ATOM 168 CD GLU A 12 7.738 -3.209 -1.807 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.130 -3.643 -0.696 1.00 0.00 O ATOM 170 OE2 GLU A 12 8.374 -3.440 -2.863 1.00 0.00 O ATOM 0 H GLU A 12 4.303 -0.153 -3.091 1.00 0.00 H new ATOM 0 HA GLU A 12 4.731 -0.302 -0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.619 -0.551 -1.988 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.115 -0.971 -0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.690 -2.785 -1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.074 -2.330 -2.883 1.00 0.00 H new ATOM 175 N ASN A 13 4.982 2.227 -0.431 1.00 0.00 N ATOM 176 CA ASN A 13 5.159 3.490 0.317 1.00 0.00 C ATOM 177 C ASN A 13 3.815 4.047 0.851 1.00 0.00 C ATOM 178 O ASN A 13 3.410 5.148 0.470 1.00 0.00 O ATOM 179 CB ASN A 13 5.946 4.512 -0.543 1.00 0.00 C ATOM 180 CG ASN A 13 6.416 5.727 0.257 1.00 0.00 C ATOM 181 OD1 ASN A 13 6.016 6.858 0.004 1.00 0.00 O ATOM 182 ND2 ASN A 13 7.290 5.534 1.231 1.00 0.00 N ATOM 0 H ASN A 13 4.012 2.046 -0.690 1.00 0.00 H new ATOM 0 HA ASN A 13 5.755 3.286 1.207 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.811 4.017 -0.985 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.316 4.847 -1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.633 6.327 1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.621 4.592 1.440 1.00 0.00 H new HETATM 188 N SEP A 14 3.093 3.230 1.641 1.00 0.00 N HETATM 189 CA SEP A 14 1.763 3.500 2.266 1.00 0.00 C HETATM 190 CB SEP A 14 1.775 4.801 3.098 1.00 0.00 C HETATM 191 OG SEP A 14 2.766 4.742 4.117 1.00 0.00 O HETATM 192 C SEP A 14 0.595 3.510 1.248 1.00 0.00 C HETATM 193 O SEP A 14 0.835 3.774 0.064 1.00 0.00 O HETATM 194 P SEP A 14 2.987 5.937 5.196 1.00 0.00 P HETATM 195 O1P SEP A 14 3.312 7.143 4.387 1.00 0.00 O HETATM 196 O2P SEP A 14 1.704 6.022 5.945 1.00 0.00 O HETATM 197 O3P SEP A 14 4.126 5.438 6.014 1.00 0.00 O HETATM 0 HB3 SEP A 14 1.968 5.653 2.446 1.00 0.00 H new HETATM 0 HB2 SEP A 14 0.795 4.959 3.547 1.00 0.00 H new HETATM 0 HA SEP A 14 1.582 2.662 2.939 1.00 0.00 H new ATOM 202 N PRO A 15 -0.664 3.213 1.639 1.00 0.00 N ATOM 203 CA PRO A 15 -1.774 3.110 0.686 1.00 0.00 C ATOM 204 C PRO A 15 -2.103 4.459 0.025 1.00 0.00 C ATOM 205 O PRO A 15 -2.151 4.524 -1.203 1.00 0.00 O ATOM 206 CB PRO A 15 -2.952 2.523 1.475 1.00 0.00 C ATOM 207 CG PRO A 15 -2.631 2.855 2.933 1.00 0.00 C ATOM 208 CD PRO A 15 -1.104 2.819 2.971 1.00 0.00 C ATOM 0 HA PRO A 15 -1.517 2.464 -0.154 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.899 2.966 1.165 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.038 1.447 1.321 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.018 3.833 3.218 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.068 2.128 3.617 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.716 3.500 3.728 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.743 1.822 3.223 1.00 0.00 H new ATOM 213 N LEU A 16 -2.255 5.532 0.821 1.00 0.00 N ATOM 214 CA LEU A 16 -2.409 6.930 0.401 1.00 0.00 C ATOM 215 C LEU A 16 -2.450 7.820 1.654 1.00 0.00 C ATOM 216 O LEU A 16 -3.384 7.742 2.452 1.00 0.00 O ATOM 217 CB LEU A 16 -3.674 7.156 -0.474 1.00 0.00 C ATOM 218 CG LEU A 16 -3.559 8.351 -1.444 1.00 0.00 C ATOM 219 CD1 LEU A 16 -2.613 8.050 -2.619 1.00 0.00 C ATOM 220 CD2 LEU A 16 -4.944 8.714 -1.993 1.00 0.00 C ATOM 0 H LEU A 16 -2.274 5.437 1.836 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.556 7.195 -0.224 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.872 6.252 -1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.532 7.312 0.179 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.145 9.188 -0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.562 8.918 -3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.617 7.825 -2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.989 7.193 -3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.855 9.558 -2.677 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.360 7.859 -2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.603 8.984 -1.168 1.00 0.00 H new ATOM 231 N ASN A 17 -1.462 8.699 1.811 1.00 0.00 N ATOM 232 CA ASN A 17 -1.378 9.629 2.954 1.00 0.00 C ATOM 233 C ASN A 17 -2.423 10.774 2.912 1.00 0.00 C ATOM 234 O ASN A 17 -2.671 11.421 3.932 1.00 0.00 O ATOM 235 CB ASN A 17 0.057 10.168 3.081 1.00 0.00 C ATOM 236 CG ASN A 17 0.510 11.019 1.895 1.00 0.00 C ATOM 237 OD1 ASN A 17 0.034 12.127 1.681 1.00 0.00 O ATOM 238 ND2 ASN A 17 1.422 10.522 1.079 1.00 0.00 N ATOM 0 H ASN A 17 -0.690 8.793 1.151 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.629 9.059 3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.131 10.763 3.991 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.741 9.327 3.194 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.730 11.061 0.270 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.818 9.599 1.258 1.00 0.00 H new ATOM 244 N VAL A 18 -3.046 11.008 1.748 1.00 0.00 N ATOM 245 CA VAL A 18 -4.106 12.023 1.543 1.00 0.00 C ATOM 246 C VAL A 18 -5.477 11.536 2.063 1.00 0.00 C ATOM 247 O VAL A 18 -6.321 12.362 2.415 1.00 0.00 O ATOM 248 CB VAL A 18 -4.196 12.433 0.047 1.00 0.00 C ATOM 249 CG1 VAL A 18 -5.295 13.467 -0.253 1.00 0.00 C ATOM 250 CG2 VAL A 18 -2.858 13.021 -0.444 1.00 0.00 C ATOM 0 H VAL A 18 -2.826 10.488 0.899 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.831 12.902 2.126 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.443 11.510 -0.478 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.294 13.701 -1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.266 13.058 0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.105 14.376 0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.947 13.300 -1.494 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.610 13.903 0.146 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.070 12.276 -0.332 1.00 0.00 H new ATOM 260 N SER A 19 -5.686 10.211 2.140 1.00 0.00 N ATOM 261 CA SER A 19 -6.950 9.539 2.526 1.00 0.00 C ATOM 262 C SER A 19 -8.155 9.981 1.672 1.00 0.00 C ATOM 263 O SER A 19 -9.111 10.602 2.195 1.00 0.00 O ATOM 264 CB SER A 19 -7.218 9.685 4.031 1.00 0.00 C ATOM 265 OG SER A 19 -6.164 9.075 4.768 1.00 0.00 O ATOM 266 OXT SER A 19 -8.154 9.674 0.457 1.00 0.00 O ATOM 0 H SER A 19 -4.946 9.542 1.926 1.00 0.00 H new ATOM 0 HA SER A 19 -6.818 8.478 2.315 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.297 10.740 4.295 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.170 9.220 4.287 1.00 0.00 H new ATOM 0 HG SER A 19 -6.337 9.172 5.728 1.00 0.00 H new TER 271 SER A 19