USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 2 SER OG : rot 29:sc= 0.224 USER MOD Single : A 4 ASN : amide:sc= 0.992 K(o=0.99,f=0) USER MOD Single : A 7 ASN : amide:sc= -2.23! K(o=-2.2!,f=-0.84) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 172:sc= -0.0599 (180deg=-0.157) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.089) USER MOD Single : A 17 GLN : amide:sc= -0.0179 X(o=-0.018,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -0.038 0.194 -5.504 1.00 0.70 N ATOM 14 CA SER A 2 -0.063 1.610 -5.835 1.00 0.86 C ATOM 15 C SER A 2 0.525 2.444 -4.696 1.00 0.73 C ATOM 16 O SER A 2 -0.139 2.690 -3.690 1.00 0.80 O ATOM 17 CB SER A 2 -1.505 2.048 -6.109 1.00 1.40 C ATOM 18 OG SER A 2 -2.146 1.170 -7.026 1.00 1.87 O ATOM 0 HA SER A 2 0.543 1.770 -6.727 1.00 0.86 H new ATOM 0 HB2 SER A 2 -2.064 2.072 -5.174 1.00 1.40 H new ATOM 0 HB3 SER A 2 -1.510 3.062 -6.509 1.00 1.40 H new ATOM 0 HG SER A 2 -1.763 0.272 -6.941 1.00 1.87 H new ATOM 24 N CYS A 3 1.776 2.857 -4.843 1.00 0.74 N ATOM 25 CA CYS A 3 2.416 3.684 -3.837 1.00 0.67 C ATOM 26 C CYS A 3 3.097 4.889 -4.476 1.00 0.80 C ATOM 27 O CYS A 3 4.204 4.797 -5.005 1.00 1.00 O ATOM 28 CB CYS A 3 3.410 2.865 -3.012 1.00 0.67 C ATOM 29 SG CYS A 3 4.615 1.908 -3.984 1.00 0.99 S ATOM 0 H CYS A 3 2.363 2.633 -5.646 1.00 0.74 H new ATOM 0 HA CYS A 3 1.644 4.055 -3.162 1.00 0.67 H new ATOM 0 HB2 CYS A 3 3.954 3.540 -2.351 1.00 0.67 H new ATOM 0 HB3 CYS A 3 2.852 2.178 -2.376 1.00 0.67 H new ATOM 34 N ASN A 4 2.410 6.019 -4.418 1.00 0.96 N ATOM 35 CA ASN A 4 2.875 7.250 -5.047 1.00 1.19 C ATOM 36 C ASN A 4 3.997 7.908 -4.248 1.00 0.86 C ATOM 37 O ASN A 4 5.064 8.204 -4.788 1.00 1.09 O ATOM 38 CB ASN A 4 1.700 8.224 -5.205 1.00 1.55 C ATOM 39 CG ASN A 4 2.123 9.602 -5.687 1.00 2.17 C ATOM 40 OD1 ASN A 4 2.252 9.836 -6.888 1.00 2.57 O ATOM 41 ND2 ASN A 4 2.310 10.532 -4.759 1.00 2.93 N ATOM 0 H ASN A 4 1.516 6.111 -3.935 1.00 0.96 H new ATOM 0 HA ASN A 4 3.277 6.995 -6.027 1.00 1.19 H new ATOM 0 HB2 ASN A 4 0.982 7.805 -5.910 1.00 1.55 H new ATOM 0 HB3 ASN A 4 1.188 8.323 -4.248 1.00 1.55 H new ATOM 0 HD21 ASN A 4 2.570 11.480 -5.032 1.00 2.93 H new ATOM 0 HD22 ASN A 4 2.194 10.299 -3.773 1.00 2.93 H new ATOM 48 N ASP A 5 3.750 8.133 -2.964 1.00 0.58 N ATOM 49 CA ASP A 5 4.674 8.899 -2.134 1.00 0.70 C ATOM 50 C ASP A 5 4.971 8.208 -0.804 1.00 0.65 C ATOM 51 O ASP A 5 5.881 8.618 -0.083 1.00 1.02 O ATOM 52 CB ASP A 5 4.113 10.302 -1.878 1.00 0.98 C ATOM 53 CG ASP A 5 2.725 10.277 -1.268 1.00 1.71 C ATOM 54 OD1 ASP A 5 1.749 10.052 -2.018 1.00 2.18 O ATOM 55 OD2 ASP A 5 2.599 10.488 -0.042 1.00 2.32 O ATOM 0 H ASP A 5 2.920 7.798 -2.475 1.00 0.58 H new ATOM 0 HA ASP A 5 5.614 8.971 -2.681 1.00 0.70 H new ATOM 0 HB2 ASP A 5 4.787 10.842 -1.214 1.00 0.98 H new ATOM 0 HB3 ASP A 5 4.082 10.853 -2.818 1.00 0.98 H new ATOM 60 N ILE A 6 4.206 7.173 -0.469 1.00 0.44 N ATOM 61 CA ILE A 6 4.457 6.428 0.763 1.00 0.46 C ATOM 62 C ILE A 6 5.751 5.631 0.671 1.00 0.59 C ATOM 63 O ILE A 6 6.229 5.317 -0.423 1.00 0.97 O ATOM 64 CB ILE A 6 3.303 5.474 1.129 1.00 0.45 C ATOM 65 CG1 ILE A 6 2.956 4.563 -0.049 1.00 0.52 C ATOM 66 CG2 ILE A 6 2.089 6.262 1.588 1.00 0.62 C ATOM 67 CD1 ILE A 6 1.876 3.552 0.263 1.00 0.67 C ATOM 0 H ILE A 6 3.419 6.834 -1.022 1.00 0.44 H new ATOM 0 HA ILE A 6 4.540 7.177 1.551 1.00 0.46 H new ATOM 0 HB ILE A 6 3.628 4.840 1.954 1.00 0.45 H new ATOM 0 HG12 ILE A 6 2.634 5.178 -0.890 1.00 0.52 H new ATOM 0 HG13 ILE A 6 3.855 4.035 -0.366 1.00 0.52 H new ATOM 0 HG21 ILE A 6 1.283 5.573 1.843 1.00 0.62 H new ATOM 0 HG22 ILE A 6 2.350 6.855 2.465 1.00 0.62 H new ATOM 0 HG23 ILE A 6 1.761 6.924 0.787 1.00 0.62 H new ATOM 0 HD11 ILE A 6 1.683 2.942 -0.619 1.00 0.67 H new ATOM 0 HD12 ILE A 6 2.202 2.912 1.083 1.00 0.67 H new ATOM 0 HD13 ILE A 6 0.963 4.072 0.551 1.00 0.67 H new ATOM 79 N ASN A 7 6.305 5.311 1.829 1.00 0.81 N ATOM 80 CA ASN A 7 7.577 4.602 1.921 1.00 1.05 C ATOM 81 C ASN A 7 7.475 3.149 1.447 1.00 0.65 C ATOM 82 O ASN A 7 6.380 2.586 1.329 1.00 1.13 O ATOM 83 CB ASN A 7 8.101 4.650 3.357 1.00 1.87 C ATOM 84 CG ASN A 7 7.017 4.387 4.382 1.00 2.50 C ATOM 85 OD1 ASN A 7 6.374 5.312 4.870 1.00 3.28 O ATOM 86 ND2 ASN A 7 6.798 3.126 4.705 1.00 2.58 N ATOM 0 H ASN A 7 5.888 5.534 2.733 1.00 0.81 H new ATOM 0 HA ASN A 7 8.276 5.108 1.256 1.00 1.05 H new ATOM 0 HB2 ASN A 7 8.894 3.912 3.475 1.00 1.87 H new ATOM 0 HB3 ASN A 7 8.545 5.628 3.545 1.00 1.87 H new ATOM 0 HD21 ASN A 7 6.073 2.892 5.383 1.00 2.58 H new ATOM 0 HD22 ASN A 7 7.354 2.386 4.277 1.00 2.58 H new ATOM 93 N ASP A 8 8.638 2.549 1.213 1.00 0.52 N ATOM 94 CA ASP A 8 8.746 1.213 0.627 1.00 0.63 C ATOM 95 C ASP A 8 8.073 0.142 1.478 1.00 0.46 C ATOM 96 O ASP A 8 7.270 -0.634 0.969 1.00 0.41 O ATOM 97 CB ASP A 8 10.219 0.846 0.432 1.00 1.21 C ATOM 98 CG ASP A 8 10.411 -0.607 0.036 1.00 1.73 C ATOM 99 OD1 ASP A 8 10.266 -0.929 -1.163 1.00 2.35 O ATOM 100 OD2 ASP A 8 10.694 -1.438 0.921 1.00 2.26 O ATOM 0 H ASP A 8 9.539 2.977 1.425 1.00 0.52 H new ATOM 0 HA ASP A 8 8.230 1.246 -0.333 1.00 0.63 H new ATOM 0 HB2 ASP A 8 10.651 1.488 -0.336 1.00 1.21 H new ATOM 0 HB3 ASP A 8 10.764 1.042 1.355 1.00 1.21 H new ATOM 105 N LYS A 9 8.397 0.102 2.767 1.00 0.44 N ATOM 106 CA LYS A 9 7.894 -0.954 3.646 1.00 0.39 C ATOM 107 C LYS A 9 6.365 -1.004 3.664 1.00 0.28 C ATOM 108 O LYS A 9 5.778 -2.080 3.756 1.00 0.31 O ATOM 109 CB LYS A 9 8.448 -0.806 5.069 1.00 0.55 C ATOM 110 CG LYS A 9 8.112 0.514 5.739 1.00 1.21 C ATOM 111 CD LYS A 9 8.785 0.633 7.095 1.00 2.14 C ATOM 112 CE LYS A 9 8.236 -0.375 8.090 1.00 2.73 C ATOM 113 NZ LYS A 9 9.025 -0.392 9.349 1.00 3.58 N ATOM 0 H LYS A 9 9.002 0.783 3.226 1.00 0.44 H new ATOM 0 HA LYS A 9 8.249 -1.900 3.238 1.00 0.39 H new ATOM 0 HB2 LYS A 9 8.061 -1.620 5.683 1.00 0.55 H new ATOM 0 HB3 LYS A 9 9.532 -0.918 5.037 1.00 0.55 H new ATOM 0 HG2 LYS A 9 8.428 1.339 5.100 1.00 1.21 H new ATOM 0 HG3 LYS A 9 7.032 0.599 5.858 1.00 1.21 H new ATOM 0 HD2 LYS A 9 9.859 0.484 6.982 1.00 2.14 H new ATOM 0 HD3 LYS A 9 8.643 1.641 7.484 1.00 2.14 H new ATOM 0 HE2 LYS A 9 7.197 -0.135 8.315 1.00 2.73 H new ATOM 0 HE3 LYS A 9 8.244 -1.369 7.643 1.00 2.73 H new ATOM 0 HZ1 LYS A 9 8.620 -1.092 10.003 1.00 3.58 H new ATOM 0 HZ2 LYS A 9 10.011 -0.646 9.137 1.00 3.58 H new ATOM 0 HZ3 LYS A 9 8.997 0.550 9.789 1.00 3.58 H new ATOM 127 N GLU A 10 5.718 0.151 3.557 1.00 0.22 N ATOM 128 CA GLU A 10 4.264 0.184 3.506 1.00 0.21 C ATOM 129 C GLU A 10 3.788 -0.272 2.134 1.00 0.18 C ATOM 130 O GLU A 10 2.857 -1.073 2.022 1.00 0.24 O ATOM 131 CB GLU A 10 3.732 1.583 3.816 1.00 0.29 C ATOM 132 CG GLU A 10 2.222 1.629 3.998 1.00 0.35 C ATOM 133 CD GLU A 10 1.728 2.986 4.462 1.00 0.70 C ATOM 134 OE1 GLU A 10 2.247 3.499 5.475 1.00 0.98 O ATOM 135 OE2 GLU A 10 0.822 3.547 3.810 1.00 1.45 O ATOM 0 H GLU A 10 6.170 1.064 3.505 1.00 0.22 H new ATOM 0 HA GLU A 10 3.877 -0.495 4.266 1.00 0.21 H new ATOM 0 HB2 GLU A 10 4.211 1.953 4.722 1.00 0.29 H new ATOM 0 HB3 GLU A 10 4.014 2.258 3.008 1.00 0.29 H new ATOM 0 HG2 GLU A 10 1.739 1.374 3.055 1.00 0.35 H new ATOM 0 HG3 GLU A 10 1.925 0.872 4.723 1.00 0.35 H new ATOM 142 N CYS A 11 4.447 0.230 1.095 1.00 0.18 N ATOM 143 CA CYS A 11 4.119 -0.143 -0.271 1.00 0.24 C ATOM 144 C CYS A 11 4.228 -1.651 -0.459 1.00 0.27 C ATOM 145 O CYS A 11 3.289 -2.287 -0.927 1.00 0.34 O ATOM 146 CB CYS A 11 5.031 0.575 -1.267 1.00 0.28 C ATOM 147 SG CYS A 11 4.707 0.131 -3.009 1.00 0.43 S ATOM 0 H CYS A 11 5.213 0.898 1.176 1.00 0.18 H new ATOM 0 HA CYS A 11 3.090 0.161 -0.461 1.00 0.24 H new ATOM 0 HB2 CYS A 11 4.910 1.652 -1.147 1.00 0.28 H new ATOM 0 HB3 CYS A 11 6.069 0.343 -1.029 1.00 0.28 H new ATOM 152 N MET A 12 5.364 -2.218 -0.063 1.00 0.25 N ATOM 153 CA MET A 12 5.602 -3.647 -0.218 1.00 0.32 C ATOM 154 C MET A 12 4.606 -4.446 0.622 1.00 0.32 C ATOM 155 O MET A 12 4.176 -5.529 0.218 1.00 0.41 O ATOM 156 CB MET A 12 7.054 -3.998 0.166 1.00 0.37 C ATOM 157 CG MET A 12 7.303 -4.110 1.666 1.00 0.45 C ATOM 158 SD MET A 12 6.912 -5.753 2.307 1.00 1.00 S ATOM 159 CE MET A 12 6.595 -5.390 4.028 1.00 0.88 C ATOM 0 H MET A 12 6.135 -1.707 0.368 1.00 0.25 H new ATOM 0 HA MET A 12 5.456 -3.914 -1.265 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.322 -4.943 -0.305 1.00 0.37 H new ATOM 0 HB3 MET A 12 7.719 -3.237 -0.244 1.00 0.37 H new ATOM 0 HG2 MET A 12 8.347 -3.880 1.877 1.00 0.45 H new ATOM 0 HG3 MET A 12 6.701 -3.366 2.188 1.00 0.45 H new ATOM 0 HE1 MET A 12 6.204 -6.280 4.521 1.00 0.88 H new ATOM 0 HE2 MET A 12 7.523 -5.085 4.512 1.00 0.88 H new ATOM 0 HE3 MET A 12 5.865 -4.584 4.101 1.00 0.88 H new ATOM 169 N TYR A 13 4.223 -3.892 1.777 1.00 0.26 N ATOM 170 CA TYR A 13 3.280 -4.553 2.673 1.00 0.29 C ATOM 171 C TYR A 13 1.980 -4.882 1.955 1.00 0.30 C ATOM 172 O TYR A 13 1.510 -6.015 1.991 1.00 0.35 O ATOM 173 CB TYR A 13 3.000 -3.685 3.911 1.00 0.33 C ATOM 174 CG TYR A 13 1.670 -3.978 4.576 1.00 0.45 C ATOM 175 CD1 TYR A 13 1.438 -5.185 5.221 1.00 0.60 C ATOM 176 CD2 TYR A 13 0.636 -3.051 4.525 1.00 0.51 C ATOM 177 CE1 TYR A 13 0.214 -5.456 5.804 1.00 0.74 C ATOM 178 CE2 TYR A 13 -0.588 -3.316 5.100 1.00 0.65 C ATOM 179 CZ TYR A 13 -0.796 -4.519 5.735 1.00 0.75 C ATOM 180 OH TYR A 13 -2.027 -4.788 6.292 1.00 0.91 O ATOM 0 H TYR A 13 4.554 -2.987 2.110 1.00 0.26 H new ATOM 0 HA TYR A 13 3.735 -5.488 3.001 1.00 0.29 H new ATOM 0 HB2 TYR A 13 3.799 -3.835 4.637 1.00 0.33 H new ATOM 0 HB3 TYR A 13 3.027 -2.635 3.620 1.00 0.33 H new ATOM 0 HD1 TYR A 13 2.225 -5.923 5.268 1.00 0.60 H new ATOM 0 HD2 TYR A 13 0.794 -2.106 4.026 1.00 0.51 H new ATOM 0 HE1 TYR A 13 0.050 -6.396 6.310 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -1.380 -2.583 5.053 1.00 0.65 H new ATOM 0 HH TYR A 13 -2.622 -4.022 6.155 1.00 0.91 H new ATOM 190 N PHE A 14 1.396 -3.900 1.295 1.00 0.29 N ATOM 191 CA PHE A 14 0.128 -4.128 0.633 1.00 0.34 C ATOM 192 C PHE A 14 0.324 -4.380 -0.856 1.00 0.33 C ATOM 193 O PHE A 14 -0.635 -4.577 -1.581 1.00 0.41 O ATOM 194 CB PHE A 14 -0.831 -2.952 0.855 1.00 0.39 C ATOM 195 CG PHE A 14 -0.567 -1.777 -0.032 1.00 0.34 C ATOM 196 CD1 PHE A 14 0.492 -0.931 0.235 1.00 0.28 C ATOM 197 CD2 PHE A 14 -1.372 -1.511 -1.119 1.00 0.46 C ATOM 198 CE1 PHE A 14 0.745 0.159 -0.571 1.00 0.33 C ATOM 199 CE2 PHE A 14 -1.127 -0.423 -1.930 1.00 0.50 C ATOM 200 CZ PHE A 14 -0.089 0.390 -1.696 1.00 0.44 C ATOM 0 H PHE A 14 1.770 -2.956 1.204 1.00 0.29 H new ATOM 0 HA PHE A 14 -0.317 -5.020 1.075 1.00 0.34 H new ATOM 0 HB2 PHE A 14 -1.853 -3.294 0.693 1.00 0.39 H new ATOM 0 HB3 PHE A 14 -0.763 -2.632 1.895 1.00 0.39 H new ATOM 0 HD1 PHE A 14 1.129 -1.126 1.085 1.00 0.28 H new ATOM 0 HD2 PHE A 14 -2.205 -2.163 -1.338 1.00 0.46 H new ATOM 0 HE1 PHE A 14 1.565 0.826 -0.350 1.00 0.33 H new ATOM 0 HE2 PHE A 14 -1.781 -0.224 -2.766 1.00 0.50 H new ATOM 0 HZ PHE A 14 0.113 1.217 -2.360 1.00 0.44 H new ATOM 210 N CYS A 15 1.564 -4.378 -1.322 1.00 0.30 N ATOM 211 CA CYS A 15 1.831 -4.603 -2.741 1.00 0.39 C ATOM 212 C CYS A 15 1.413 -6.008 -3.170 1.00 0.39 C ATOM 213 O CYS A 15 0.949 -6.208 -4.289 1.00 0.57 O ATOM 214 CB CYS A 15 3.303 -4.360 -3.083 1.00 0.47 C ATOM 215 SG CYS A 15 3.638 -4.248 -4.875 1.00 0.80 S ATOM 0 H CYS A 15 2.394 -4.225 -0.749 1.00 0.30 H new ATOM 0 HA CYS A 15 1.231 -3.882 -3.295 1.00 0.39 H new ATOM 0 HB2 CYS A 15 3.630 -3.437 -2.604 1.00 0.47 H new ATOM 0 HB3 CYS A 15 3.902 -5.167 -2.661 1.00 0.47 H new ATOM 0 HG CYS A 15 4.907 -4.040 -5.067 1.00 0.80 H new ATOM 220 N HIS A 16 1.549 -6.975 -2.269 1.00 0.30 N ATOM 221 CA HIS A 16 1.122 -8.346 -2.551 1.00 0.40 C ATOM 222 C HIS A 16 -0.323 -8.552 -2.113 1.00 0.44 C ATOM 223 O HIS A 16 -0.804 -9.676 -1.967 1.00 0.64 O ATOM 224 CB HIS A 16 2.021 -9.361 -1.844 1.00 0.47 C ATOM 225 CG HIS A 16 1.949 -9.349 -0.338 1.00 0.47 C ATOM 226 ND1 HIS A 16 1.371 -10.368 0.388 1.00 0.58 N ATOM 227 CD2 HIS A 16 2.410 -8.458 0.579 1.00 0.43 C ATOM 228 CE1 HIS A 16 1.476 -10.106 1.676 1.00 0.60 C ATOM 229 NE2 HIS A 16 2.106 -8.958 1.821 1.00 0.50 N ATOM 0 H HIS A 16 1.949 -6.839 -1.341 1.00 0.30 H new ATOM 0 HA HIS A 16 1.200 -8.503 -3.627 1.00 0.40 H new ATOM 0 HB2 HIS A 16 1.760 -10.359 -2.196 1.00 0.47 H new ATOM 0 HB3 HIS A 16 3.053 -9.177 -2.143 1.00 0.47 H new ATOM 0 HD2 HIS A 16 2.920 -7.530 0.370 1.00 0.43 H new ATOM 0 HE1 HIS A 16 1.107 -10.728 2.478 1.00 0.60 H new ATOM 0 HE2 HIS A 16 2.331 -8.513 2.711 1.00 0.50 H new ATOM 238 N GLN A 17 -0.999 -7.446 -1.921 1.00 0.52 N ATOM 239 CA GLN A 17 -2.345 -7.435 -1.379 1.00 0.53 C ATOM 240 C GLN A 17 -3.288 -6.593 -2.240 1.00 0.59 C ATOM 241 O GLN A 17 -4.337 -7.070 -2.670 1.00 0.98 O ATOM 242 CB GLN A 17 -2.286 -6.889 0.052 1.00 0.48 C ATOM 243 CG GLN A 17 -3.635 -6.592 0.677 1.00 0.55 C ATOM 244 CD GLN A 17 -4.539 -7.807 0.759 1.00 0.90 C ATOM 245 OE1 GLN A 17 -4.074 -8.940 0.884 1.00 1.20 O ATOM 246 NE2 GLN A 17 -5.839 -7.578 0.686 1.00 1.69 N ATOM 0 H GLN A 17 -0.632 -6.519 -2.136 1.00 0.52 H new ATOM 0 HA GLN A 17 -2.740 -8.451 -1.376 1.00 0.53 H new ATOM 0 HB2 GLN A 17 -1.762 -7.610 0.679 1.00 0.48 H new ATOM 0 HB3 GLN A 17 -1.692 -5.975 0.053 1.00 0.48 H new ATOM 0 HG2 GLN A 17 -3.483 -6.193 1.680 1.00 0.55 H new ATOM 0 HG3 GLN A 17 -4.133 -5.815 0.097 1.00 0.55 H new ATOM 0 HE21 GLN A 17 -6.184 -6.624 0.583 1.00 1.69 H new ATOM 0 HE22 GLN A 17 -6.497 -8.356 0.733 1.00 1.69 H new ATOM 255 N ASP A 18 -2.885 -5.349 -2.493 1.00 0.51 N ATOM 256 CA ASP A 18 -3.704 -4.364 -3.195 1.00 0.66 C ATOM 257 C ASP A 18 -5.058 -4.197 -2.528 1.00 0.62 C ATOM 258 O ASP A 18 -6.057 -4.805 -2.927 1.00 0.80 O ATOM 259 CB ASP A 18 -3.862 -4.701 -4.679 1.00 0.92 C ATOM 260 CG ASP A 18 -2.746 -4.115 -5.526 1.00 1.31 C ATOM 261 OD1 ASP A 18 -1.665 -4.738 -5.613 1.00 1.56 O ATOM 262 OD2 ASP A 18 -2.941 -3.027 -6.106 1.00 1.93 O ATOM 0 H ASP A 18 -1.971 -4.993 -2.213 1.00 0.51 H new ATOM 0 HA ASP A 18 -3.177 -3.412 -3.134 1.00 0.66 H new ATOM 0 HB2 ASP A 18 -3.879 -5.784 -4.803 1.00 0.92 H new ATOM 0 HB3 ASP A 18 -4.821 -4.324 -5.035 1.00 0.92 H new ATOM 267 N VAL A 19 -5.072 -3.385 -1.485 1.00 0.64 N ATOM 268 CA VAL A 19 -6.286 -3.087 -0.757 1.00 0.73 C ATOM 269 C VAL A 19 -6.996 -1.898 -1.375 1.00 1.06 C ATOM 270 O VAL A 19 -6.484 -0.777 -1.369 1.00 1.41 O ATOM 271 CB VAL A 19 -6.011 -2.807 0.735 1.00 0.93 C ATOM 272 CG1 VAL A 19 -6.051 -4.099 1.531 1.00 1.27 C ATOM 273 CG2 VAL A 19 -4.671 -2.109 0.921 1.00 1.27 C ATOM 0 H VAL A 19 -4.242 -2.916 -1.122 1.00 0.64 H new ATOM 0 HA VAL A 19 -6.924 -3.969 -0.822 1.00 0.73 H new ATOM 0 HB VAL A 19 -6.792 -2.143 1.106 1.00 0.93 H new ATOM 0 HG11 VAL A 19 -5.855 -3.885 2.582 1.00 1.27 H new ATOM 0 HG12 VAL A 19 -7.035 -4.558 1.431 1.00 1.27 H new ATOM 0 HG13 VAL A 19 -5.292 -4.783 1.152 1.00 1.27 H new ATOM 0 HG21 VAL A 19 -4.502 -1.923 1.982 1.00 1.27 H new ATOM 0 HG22 VAL A 19 -3.874 -2.742 0.532 1.00 1.27 H new ATOM 0 HG23 VAL A 19 -4.677 -1.161 0.383 1.00 1.27 H new