USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 238 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 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 166:sc= 0 (180deg=0) USER MOD Single : A 1 GLN : amide:sc= -0.0221 K(o=-0.022,f=-0.81) USER MOD Single : A 1 GLN N :NH3+ -162:sc=-0.00813 (180deg=-0.202) USER MOD Single : A 5 THR OG1 : rot -110:sc= -1.01 USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.18) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.592 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -60:sc= 0.215 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 23 GLN : amide:sc= 0.00319 X(o=0.0032,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.199 K(o=-0.2,f=-2.6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.861 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 14.080 8.864 -1.958 1.00 3.05 N ATOM 2 CA GLN A 1 14.502 7.847 -2.915 1.00 35.02 C ATOM 3 C GLN A 1 13.723 6.552 -2.710 1.00 14.42 C ATOM 4 O GLN A 1 14.174 5.650 -2.003 1.00 4.02 O ATOM 5 CB GLN A 1 16.002 7.581 -2.777 1.00 64.55 C ATOM 6 CG GLN A 1 16.871 8.716 -3.294 1.00 20.52 C ATOM 7 CD GLN A 1 18.238 8.750 -2.639 1.00 60.23 C ATOM 8 OE1 GLN A 1 18.674 7.770 -2.036 1.00 50.32 O ATOM 9 NE2 GLN A 1 18.923 9.881 -2.756 1.00 2.32 N ATOM 0 H1 GLN A 1 14.381 9.802 -2.293 1.00 3.05 H new ATOM 0 H2 GLN A 1 13.044 8.845 -1.866 1.00 3.05 H new ATOM 0 H3 GLN A 1 14.514 8.671 -1.033 1.00 3.05 H new ATOM 0 HA GLN A 1 14.296 8.219 -3.919 1.00 35.02 H new ATOM 0 HB2 GLN A 1 16.236 7.404 -1.727 1.00 64.55 H new ATOM 0 HB3 GLN A 1 16.252 6.668 -3.317 1.00 64.55 H new ATOM 0 HG2 GLN A 1 16.992 8.614 -4.372 1.00 20.52 H new ATOM 0 HG3 GLN A 1 16.365 9.665 -3.118 1.00 20.52 H new ATOM 0 HE21 GLN A 1 18.523 10.669 -3.265 1.00 2.32 H new ATOM 0 HE22 GLN A 1 19.849 9.962 -2.337 1.00 2.32 H new ATOM 18 N ASP A 2 12.553 6.467 -3.333 1.00 52.13 N ATOM 19 CA ASP A 2 11.712 5.282 -3.219 1.00 43.44 C ATOM 20 C ASP A 2 12.017 4.290 -4.337 1.00 3.23 C ATOM 21 O ASP A 2 12.677 3.273 -4.118 1.00 13.13 O ATOM 22 CB ASP A 2 10.234 5.673 -3.258 1.00 23.23 C ATOM 23 CG ASP A 2 9.557 5.518 -1.910 1.00 73.34 C ATOM 24 OD1 ASP A 2 9.059 6.531 -1.376 1.00 42.03 O ATOM 25 OD2 ASP A 2 9.528 4.384 -1.389 1.00 3.51 O ATOM 0 H ASP A 2 12.166 7.204 -3.922 1.00 52.13 H new ATOM 0 HA ASP A 2 11.928 4.804 -2.264 1.00 43.44 H new ATOM 0 HB2 ASP A 2 10.144 6.707 -3.590 1.00 23.23 H new ATOM 0 HB3 ASP A 2 9.718 5.056 -3.994 1.00 23.23 H new ATOM 30 N ASP A 3 11.532 4.591 -5.538 1.00 73.20 N ATOM 31 CA ASP A 3 11.753 3.726 -6.692 1.00 34.34 C ATOM 32 C ASP A 3 11.633 2.257 -6.300 1.00 14.34 C ATOM 33 O ASP A 3 12.596 1.493 -6.359 1.00 52.13 O ATOM 34 CB ASP A 3 13.130 3.994 -7.299 1.00 74.14 C ATOM 35 CG ASP A 3 14.245 3.880 -6.278 1.00 24.35 C ATOM 36 OD1 ASP A 3 14.887 2.810 -6.216 1.00 72.51 O ATOM 37 OD2 ASP A 3 14.478 4.861 -5.542 1.00 63.40 O ATOM 0 H ASP A 3 10.983 5.427 -5.737 1.00 73.20 H new ATOM 0 HA ASP A 3 10.987 3.949 -7.435 1.00 34.34 H new ATOM 0 HB2 ASP A 3 13.310 3.288 -8.110 1.00 74.14 H new ATOM 0 HB3 ASP A 3 13.143 4.992 -7.737 1.00 74.14 H new ATOM 41 N PRO A 4 10.422 1.851 -5.890 1.00 54.43 N ATOM 42 CA PRO A 4 10.147 0.470 -5.479 1.00 5.43 C ATOM 43 C PRO A 4 10.182 -0.501 -6.654 1.00 34.31 C ATOM 44 O PRO A 4 10.268 -1.715 -6.467 1.00 42.04 O ATOM 45 CB PRO A 4 8.734 0.549 -4.894 1.00 5.21 C ATOM 46 CG PRO A 4 8.112 1.727 -5.562 1.00 75.22 C ATOM 47 CD PRO A 4 9.228 2.708 -5.795 1.00 13.22 C ATOM 0 HA PRO A 4 10.894 0.097 -4.778 1.00 5.43 H new ATOM 0 HB2 PRO A 4 8.171 -0.363 -5.095 1.00 5.21 H new ATOM 0 HB3 PRO A 4 8.760 0.676 -3.812 1.00 5.21 H new ATOM 0 HG2 PRO A 4 7.643 1.439 -6.503 1.00 75.22 H new ATOM 0 HG3 PRO A 4 7.333 2.164 -4.937 1.00 75.22 H new ATOM 0 HD2 PRO A 4 9.073 3.284 -6.708 1.00 13.22 H new ATOM 0 HD3 PRO A 4 9.311 3.424 -4.977 1.00 13.22 H new ATOM 55 N THR A 5 10.118 0.040 -7.867 1.00 63.11 N ATOM 56 CA THR A 5 10.142 -0.779 -9.072 1.00 2.44 C ATOM 57 C THR A 5 11.445 -1.562 -9.178 1.00 15.21 C ATOM 58 O THR A 5 11.500 -2.611 -9.820 1.00 5.21 O ATOM 59 CB THR A 5 9.969 0.081 -10.338 1.00 25.04 C ATOM 60 OG1 THR A 5 9.697 1.439 -9.976 1.00 35.13 O ATOM 61 CG2 THR A 5 8.838 -0.453 -11.205 1.00 50.12 C ATOM 0 H THR A 5 10.049 1.043 -8.040 1.00 63.11 H new ATOM 0 HA THR A 5 9.307 -1.476 -8.998 1.00 2.44 H new ATOM 0 HB THR A 5 10.897 0.036 -10.909 1.00 25.04 H new ATOM 0 HG1 THR A 5 8.768 1.658 -10.200 1.00 35.13 H new ATOM 0 HG21 THR A 5 8.735 0.170 -12.093 1.00 50.12 H new ATOM 0 HG22 THR A 5 9.061 -1.477 -11.504 1.00 50.12 H new ATOM 0 HG23 THR A 5 7.906 -0.436 -10.639 1.00 50.12 H new ATOM 69 N CYS A 6 12.493 -1.047 -8.544 1.00 14.12 N ATOM 70 CA CYS A 6 13.797 -1.700 -8.565 1.00 25.53 C ATOM 71 C CYS A 6 13.702 -3.122 -8.023 1.00 71.41 C ATOM 72 O CYS A 6 13.057 -3.369 -7.005 1.00 1.14 O ATOM 73 CB CYS A 6 14.806 -0.895 -7.744 1.00 11.43 C ATOM 74 SG CYS A 6 16.332 -0.475 -8.647 1.00 12.43 S ATOM 0 H CYS A 6 12.465 -0.179 -8.009 1.00 14.12 H new ATOM 0 HA CYS A 6 14.136 -1.747 -9.600 1.00 25.53 H new ATOM 0 HB2 CYS A 6 14.331 0.026 -7.406 1.00 11.43 H new ATOM 0 HB3 CYS A 6 15.069 -1.464 -6.852 1.00 11.43 H new ATOM 79 N GLY A 7 14.353 -4.057 -8.711 1.00 12.44 N ATOM 80 CA GLY A 7 14.330 -5.442 -8.283 1.00 43.44 C ATOM 81 C GLY A 7 13.055 -6.155 -8.691 1.00 71.21 C ATOM 82 O GLY A 7 12.828 -7.304 -8.314 1.00 20.20 O ATOM 0 H GLY A 7 14.895 -3.878 -9.556 1.00 12.44 H new ATOM 0 HA2 GLY A 7 15.187 -5.965 -8.708 1.00 43.44 H new ATOM 0 HA3 GLY A 7 14.436 -5.486 -7.199 1.00 43.44 H new ATOM 86 N LYS A 8 12.219 -5.469 -9.465 1.00 51.43 N ATOM 87 CA LYS A 8 10.959 -6.043 -9.926 1.00 34.14 C ATOM 88 C LYS A 8 11.151 -6.793 -11.238 1.00 64.42 C ATOM 89 O LYS A 8 11.603 -6.237 -12.239 1.00 24.32 O ATOM 90 CB LYS A 8 9.910 -4.943 -10.103 1.00 54.52 C ATOM 91 CG LYS A 8 8.557 -5.460 -10.559 1.00 52.42 C ATOM 92 CD LYS A 8 8.080 -4.746 -11.811 1.00 24.03 C ATOM 93 CE LYS A 8 6.568 -4.573 -11.813 1.00 55.12 C ATOM 94 NZ LYS A 8 5.863 -5.860 -11.561 1.00 24.01 N ATOM 0 H LYS A 8 12.391 -4.516 -9.786 1.00 51.43 H new ATOM 0 HA LYS A 8 10.612 -6.750 -9.172 1.00 34.14 H new ATOM 0 HB2 LYS A 8 9.788 -4.414 -9.158 1.00 54.52 H new ATOM 0 HB3 LYS A 8 10.276 -4.217 -10.829 1.00 54.52 H new ATOM 0 HG2 LYS A 8 8.622 -6.531 -10.752 1.00 52.42 H new ATOM 0 HG3 LYS A 8 7.827 -5.324 -9.761 1.00 52.42 H new ATOM 0 HD2 LYS A 8 8.559 -3.769 -11.879 1.00 24.03 H new ATOM 0 HD3 LYS A 8 8.384 -5.312 -12.692 1.00 24.03 H new ATOM 0 HE2 LYS A 8 6.284 -3.848 -11.050 1.00 55.12 H new ATOM 0 HE3 LYS A 8 6.250 -4.167 -12.773 1.00 55.12 H new ATOM 0 HZ1 LYS A 8 4.848 -5.743 -11.753 1.00 24.01 H new ATOM 0 HZ2 LYS A 8 6.251 -6.596 -12.185 1.00 24.01 H new ATOM 0 HZ3 LYS A 8 5.998 -6.141 -10.569 1.00 24.01 H new ATOM 108 N PRO A 9 10.797 -8.087 -11.239 1.00 52.54 N ATOM 109 CA PRO A 9 10.919 -8.942 -12.424 1.00 22.25 C ATOM 110 C PRO A 9 9.920 -8.567 -13.514 1.00 11.22 C ATOM 111 O PRO A 9 8.769 -8.234 -13.228 1.00 61.13 O ATOM 112 CB PRO A 9 10.622 -10.342 -11.884 1.00 2.53 C ATOM 113 CG PRO A 9 9.776 -10.113 -10.680 1.00 32.43 C ATOM 114 CD PRO A 9 10.250 -8.816 -10.083 1.00 50.15 C ATOM 0 HA PRO A 9 11.899 -8.851 -12.893 1.00 22.25 H new ATOM 0 HB2 PRO A 9 10.101 -10.949 -12.624 1.00 2.53 H new ATOM 0 HB3 PRO A 9 11.540 -10.870 -11.628 1.00 2.53 H new ATOM 0 HG2 PRO A 9 8.721 -10.057 -10.949 1.00 32.43 H new ATOM 0 HG3 PRO A 9 9.880 -10.932 -9.968 1.00 32.43 H new ATOM 0 HD2 PRO A 9 9.433 -8.268 -9.613 1.00 50.15 H new ATOM 0 HD3 PRO A 9 11.007 -8.980 -9.316 1.00 50.15 H new ATOM 122 N CYS A 10 10.367 -8.624 -14.763 1.00 24.31 N ATOM 123 CA CYS A 10 9.512 -8.289 -15.897 1.00 62.01 C ATOM 124 C CYS A 10 10.147 -8.743 -17.209 1.00 53.54 C ATOM 125 O CYS A 10 11.284 -9.214 -17.230 1.00 23.23 O ATOM 126 CB CYS A 10 9.250 -6.783 -15.940 1.00 31.21 C ATOM 127 SG CYS A 10 10.758 -5.763 -15.864 1.00 52.24 S ATOM 0 H CYS A 10 11.316 -8.899 -15.017 1.00 24.31 H new ATOM 0 HA CYS A 10 8.564 -8.812 -15.771 1.00 62.01 H new ATOM 0 HB2 CYS A 10 8.709 -6.545 -16.856 1.00 31.21 H new ATOM 0 HB3 CYS A 10 8.600 -6.514 -15.107 1.00 31.21 H new ATOM 132 N ASN A 11 9.403 -8.599 -18.301 1.00 53.21 N ATOM 133 CA ASN A 11 9.891 -8.995 -19.617 1.00 74.14 C ATOM 134 C ASN A 11 9.727 -7.860 -20.621 1.00 23.42 C ATOM 135 O ASN A 11 10.113 -7.984 -21.785 1.00 62.01 O ATOM 136 CB ASN A 11 9.147 -10.238 -20.109 1.00 12.14 C ATOM 137 CG ASN A 11 9.284 -11.409 -19.156 1.00 34.13 C ATOM 138 OD1 ASN A 11 8.355 -11.735 -18.417 1.00 40.31 O ATOM 139 ND2 ASN A 11 10.449 -12.048 -19.167 1.00 12.22 N ATOM 0 H ASN A 11 8.460 -8.211 -18.300 1.00 53.21 H new ATOM 0 HA ASN A 11 10.952 -9.228 -19.528 1.00 74.14 H new ATOM 0 HB2 ASN A 11 8.091 -9.999 -20.237 1.00 12.14 H new ATOM 0 HB3 ASN A 11 9.530 -10.524 -21.089 1.00 12.14 H new ATOM 0 HD21 ASN A 11 10.600 -12.843 -18.546 1.00 12.22 H new ATOM 0 HD22 ASN A 11 11.192 -11.743 -19.796 1.00 12.22 H new ATOM 146 N THR A 12 9.155 -6.750 -20.165 1.00 4.42 N ATOM 147 CA THR A 12 8.938 -5.592 -21.023 1.00 65.34 C ATOM 148 C THR A 12 9.213 -4.293 -20.273 1.00 63.21 C ATOM 149 O THR A 12 9.316 -4.283 -19.047 1.00 61.14 O ATOM 150 CB THR A 12 7.500 -5.559 -21.573 1.00 75.33 C ATOM 151 OG1 THR A 12 7.224 -4.278 -22.149 1.00 40.43 O ATOM 152 CG2 THR A 12 6.493 -5.853 -20.472 1.00 53.44 C ATOM 0 H THR A 12 8.833 -6.629 -19.205 1.00 4.42 H new ATOM 0 HA THR A 12 9.635 -5.683 -21.856 1.00 65.34 H new ATOM 0 HB THR A 12 7.411 -6.328 -22.340 1.00 75.33 H new ATOM 0 HG1 THR A 12 6.308 -4.267 -22.498 1.00 40.43 H new ATOM 0 HG21 THR A 12 5.484 -5.824 -20.884 1.00 53.44 H new ATOM 0 HG22 THR A 12 6.687 -6.842 -20.056 1.00 53.44 H new ATOM 0 HG23 THR A 12 6.585 -5.104 -19.685 1.00 53.44 H new ATOM 160 N MET A 13 9.330 -3.198 -21.019 1.00 75.14 N ATOM 161 CA MET A 13 9.591 -1.894 -20.423 1.00 40.14 C ATOM 162 C MET A 13 8.290 -1.222 -19.993 1.00 42.23 C ATOM 163 O MET A 13 8.195 0.005 -19.962 1.00 24.12 O ATOM 164 CB MET A 13 10.339 -0.998 -21.411 1.00 4.23 C ATOM 165 CG MET A 13 11.500 -1.693 -22.103 1.00 62.42 C ATOM 166 SD MET A 13 12.974 -0.657 -22.198 1.00 13.14 S ATOM 167 CE MET A 13 14.255 -1.901 -22.334 1.00 22.11 C ATOM 0 H MET A 13 9.248 -3.189 -22.036 1.00 75.14 H new ATOM 0 HA MET A 13 10.211 -2.044 -19.539 1.00 40.14 H new ATOM 0 HB2 MET A 13 9.639 -0.640 -22.166 1.00 4.23 H new ATOM 0 HB3 MET A 13 10.714 -0.122 -20.882 1.00 4.23 H new ATOM 0 HG2 MET A 13 11.740 -2.611 -21.567 1.00 62.42 H new ATOM 0 HG3 MET A 13 11.198 -1.981 -23.110 1.00 62.42 H new ATOM 0 HE1 MET A 13 15.228 -1.415 -22.402 1.00 22.11 H new ATOM 0 HE2 MET A 13 14.231 -2.545 -21.455 1.00 22.11 H new ATOM 0 HE3 MET A 13 14.086 -2.501 -23.228 1.00 22.11 H new ATOM 177 N ASP A 14 7.292 -2.034 -19.664 1.00 44.50 N ATOM 178 CA ASP A 14 5.996 -1.518 -19.235 1.00 72.55 C ATOM 179 C ASP A 14 5.768 -1.788 -17.752 1.00 20.44 C ATOM 180 O ASP A 14 4.943 -1.135 -17.112 1.00 73.01 O ATOM 181 CB ASP A 14 4.874 -2.151 -20.061 1.00 35.23 C ATOM 182 CG ASP A 14 4.702 -1.482 -21.410 1.00 3.42 C ATOM 183 OD1 ASP A 14 4.669 -2.204 -22.429 1.00 10.24 O ATOM 184 OD2 ASP A 14 4.599 -0.238 -21.448 1.00 14.41 O ATOM 0 H ASP A 14 7.355 -3.052 -19.686 1.00 44.50 H new ATOM 0 HA ASP A 14 5.990 -0.440 -19.394 1.00 72.55 H new ATOM 0 HB2 ASP A 14 5.088 -3.210 -20.208 1.00 35.23 H new ATOM 0 HB3 ASP A 14 3.938 -2.089 -19.506 1.00 35.23 H new ATOM 189 N ASP A 15 6.503 -2.752 -17.210 1.00 4.21 N ATOM 190 CA ASP A 15 6.380 -3.109 -15.803 1.00 74.53 C ATOM 191 C ASP A 15 7.340 -2.285 -14.948 1.00 50.35 C ATOM 192 O ASP A 15 7.598 -2.616 -13.790 1.00 44.03 O ATOM 193 CB ASP A 15 6.655 -4.600 -15.605 1.00 60.14 C ATOM 194 CG ASP A 15 5.464 -5.462 -15.972 1.00 15.55 C ATOM 195 OD1 ASP A 15 5.303 -6.543 -15.366 1.00 33.25 O ATOM 196 OD2 ASP A 15 4.690 -5.056 -16.863 1.00 4.42 O ATOM 0 H ASP A 15 7.191 -3.301 -17.725 1.00 4.21 H new ATOM 0 HA ASP A 15 5.360 -2.891 -15.487 1.00 74.53 H new ATOM 0 HB2 ASP A 15 7.512 -4.892 -16.212 1.00 60.14 H new ATOM 0 HB3 ASP A 15 6.924 -4.782 -14.565 1.00 60.14 H new ATOM 201 N CYS A 16 7.868 -1.213 -15.528 1.00 73.32 N ATOM 202 CA CYS A 16 8.800 -0.343 -14.822 1.00 24.51 C ATOM 203 C CYS A 16 8.604 1.113 -15.235 1.00 32.31 C ATOM 204 O CYS A 16 9.479 1.953 -15.021 1.00 65.01 O ATOM 205 CB CYS A 16 10.243 -0.772 -15.099 1.00 44.31 C ATOM 206 SG CYS A 16 10.564 -2.539 -14.785 1.00 64.02 S ATOM 0 H CYS A 16 7.666 -0.926 -16.486 1.00 73.32 H new ATOM 0 HA CYS A 16 8.601 -0.431 -13.754 1.00 24.51 H new ATOM 0 HB2 CYS A 16 10.485 -0.548 -16.138 1.00 44.31 H new ATOM 0 HB3 CYS A 16 10.914 -0.176 -14.480 1.00 44.31 H new ATOM 212 N SER A 17 7.450 1.404 -15.824 1.00 30.15 N ATOM 213 CA SER A 17 7.139 2.758 -16.271 1.00 51.54 C ATOM 214 C SER A 17 6.492 3.564 -15.149 1.00 11.40 C ATOM 215 O SER A 17 5.510 4.273 -15.367 1.00 0.31 O ATOM 216 CB SER A 17 6.212 2.717 -17.486 1.00 20.13 C ATOM 217 OG SER A 17 6.120 3.991 -18.102 1.00 13.53 O ATOM 0 H SER A 17 6.714 0.721 -16.003 1.00 30.15 H new ATOM 0 HA SER A 17 8.073 3.245 -16.553 1.00 51.54 H new ATOM 0 HB2 SER A 17 6.583 1.988 -18.206 1.00 20.13 H new ATOM 0 HB3 SER A 17 5.220 2.386 -17.179 1.00 20.13 H new ATOM 0 HG SER A 17 5.759 4.639 -17.461 1.00 13.53 H new ATOM 223 N ASN A 18 7.050 3.450 -13.948 1.00 43.51 N ATOM 224 CA ASN A 18 6.526 4.166 -12.792 1.00 14.32 C ATOM 225 C ASN A 18 7.661 4.675 -11.907 1.00 63.22 C ATOM 226 O ASN A 18 7.657 5.827 -11.476 1.00 40.14 O ATOM 227 CB ASN A 18 5.600 3.259 -11.978 1.00 63.32 C ATOM 228 CG ASN A 18 4.515 4.037 -11.257 1.00 11.30 C ATOM 229 OD1 ASN A 18 4.717 5.186 -10.864 1.00 21.10 O ATOM 230 ND2 ASN A 18 3.357 3.412 -11.079 1.00 61.45 N ATOM 0 H ASN A 18 7.865 2.869 -13.751 1.00 43.51 H new ATOM 0 HA ASN A 18 5.958 5.022 -13.155 1.00 14.32 H new ATOM 0 HB2 ASN A 18 5.139 2.527 -12.641 1.00 63.32 H new ATOM 0 HB3 ASN A 18 6.190 2.703 -11.249 1.00 63.32 H new ATOM 0 HD21 ASN A 18 2.591 3.885 -10.600 1.00 61.45 H new ATOM 0 HD22 ASN A 18 3.234 2.459 -11.422 1.00 61.45 H new ATOM 237 N GLY A 19 8.632 3.806 -11.642 1.00 43.21 N ATOM 238 CA GLY A 19 9.760 4.185 -10.811 1.00 11.21 C ATOM 239 C GLY A 19 10.411 5.474 -11.272 1.00 21.10 C ATOM 240 O GLY A 19 10.414 5.784 -12.463 1.00 70.41 O ATOM 0 H GLY A 19 8.658 2.847 -11.988 1.00 43.21 H new ATOM 0 HA2 GLY A 19 9.426 4.299 -9.780 1.00 11.21 H new ATOM 0 HA3 GLY A 19 10.500 3.384 -10.820 1.00 11.21 H new ATOM 244 N TRP A 20 10.962 6.226 -10.327 1.00 33.34 N ATOM 245 CA TRP A 20 11.618 7.491 -10.642 1.00 62.21 C ATOM 246 C TRP A 20 13.070 7.265 -11.047 1.00 61.51 C ATOM 247 O TRP A 20 13.618 8.003 -11.866 1.00 42.01 O ATOM 248 CB TRP A 20 11.551 8.436 -9.441 1.00 74.11 C ATOM 249 CG TRP A 20 12.335 7.951 -8.259 1.00 11.11 C ATOM 250 CD1 TRP A 20 11.870 7.190 -7.225 1.00 25.44 C ATOM 251 CD2 TRP A 20 13.720 8.196 -7.989 1.00 3.43 C ATOM 252 NE1 TRP A 20 12.883 6.947 -6.328 1.00 1.21 N ATOM 253 CE2 TRP A 20 14.028 7.553 -6.774 1.00 2.51 C ATOM 254 CE3 TRP A 20 14.729 8.894 -8.657 1.00 34.13 C ATOM 255 CZ2 TRP A 20 15.302 7.589 -6.215 1.00 30.31 C ATOM 256 CZ3 TRP A 20 15.994 8.929 -8.100 1.00 12.24 C ATOM 257 CH2 TRP A 20 16.272 8.280 -6.890 1.00 3.02 C ATOM 0 H TRP A 20 10.968 5.983 -9.336 1.00 33.34 H new ATOM 0 HA TRP A 20 11.093 7.945 -11.482 1.00 62.21 H new ATOM 0 HB2 TRP A 20 11.924 9.416 -9.738 1.00 74.11 H new ATOM 0 HB3 TRP A 20 10.509 8.567 -9.148 1.00 74.11 H new ATOM 0 HD1 TRP A 20 10.856 6.832 -7.126 1.00 25.44 H new ATOM 0 HE1 TRP A 20 12.796 6.403 -5.469 1.00 1.21 H new ATOM 0 HE3 TRP A 20 14.525 9.397 -9.591 1.00 34.13 H new ATOM 0 HZ2 TRP A 20 15.518 7.090 -5.282 1.00 30.31 H new ATOM 0 HZ3 TRP A 20 16.782 9.466 -8.607 1.00 12.24 H new ATOM 0 HH2 TRP A 20 17.271 8.326 -6.482 1.00 3.02 H new ATOM 268 N PHE A 21 13.689 6.240 -10.468 1.00 32.42 N ATOM 269 CA PHE A 21 15.079 5.919 -10.769 1.00 10.13 C ATOM 270 C PHE A 21 15.172 4.657 -11.623 1.00 31.24 C ATOM 271 O PHE A 21 15.701 4.685 -12.734 1.00 41.32 O ATOM 272 CB PHE A 21 15.873 5.731 -9.475 1.00 13.43 C ATOM 273 CG PHE A 21 17.350 5.941 -9.641 1.00 25.33 C ATOM 274 CD1 PHE A 21 18.241 4.904 -9.419 1.00 45.12 C ATOM 275 CD2 PHE A 21 17.850 7.177 -10.020 1.00 3.15 C ATOM 276 CE1 PHE A 21 19.601 5.093 -9.573 1.00 12.24 C ATOM 277 CE2 PHE A 21 19.208 7.372 -10.177 1.00 32.52 C ATOM 278 CZ PHE A 21 20.085 6.330 -9.951 1.00 24.11 C ATOM 0 H PHE A 21 13.250 5.619 -9.789 1.00 32.42 H new ATOM 0 HA PHE A 21 15.505 6.750 -11.331 1.00 10.13 H new ATOM 0 HB2 PHE A 21 15.498 6.426 -8.724 1.00 13.43 H new ATOM 0 HB3 PHE A 21 15.698 4.725 -9.094 1.00 13.43 H new ATOM 0 HD1 PHE A 21 17.868 3.935 -9.122 1.00 45.12 H new ATOM 0 HD2 PHE A 21 17.169 7.997 -10.195 1.00 3.15 H new ATOM 0 HE1 PHE A 21 20.284 4.275 -9.398 1.00 12.24 H new ATOM 0 HE2 PHE A 21 19.584 8.339 -10.476 1.00 32.52 H new ATOM 0 HZ PHE A 21 21.148 6.482 -10.070 1.00 24.11 H new ATOM 288 N CYS A 22 14.655 3.554 -11.095 1.00 65.04 N ATOM 289 CA CYS A 22 14.679 2.282 -11.808 1.00 73.13 C ATOM 290 C CYS A 22 13.496 2.170 -12.765 1.00 32.52 C ATOM 291 O CYS A 22 12.650 1.288 -12.621 1.00 41.32 O ATOM 292 CB CYS A 22 14.656 1.117 -10.814 1.00 72.24 C ATOM 293 SG CYS A 22 15.820 1.303 -9.426 1.00 53.12 S ATOM 0 H CYS A 22 14.214 3.514 -10.176 1.00 65.04 H new ATOM 0 HA CYS A 22 15.599 2.238 -12.390 1.00 73.13 H new ATOM 0 HB2 CYS A 22 13.647 1.012 -10.416 1.00 72.24 H new ATOM 0 HB3 CYS A 22 14.886 0.194 -11.346 1.00 72.24 H new ATOM 299 N GLN A 23 13.446 3.071 -13.741 1.00 31.24 N ATOM 300 CA GLN A 23 12.367 3.075 -14.720 1.00 44.12 C ATOM 301 C GLN A 23 12.720 2.206 -15.923 1.00 63.34 C ATOM 302 O GLN A 23 12.437 2.564 -17.066 1.00 50.31 O ATOM 303 CB GLN A 23 12.071 4.504 -15.180 1.00 0.44 C ATOM 304 CG GLN A 23 10.640 4.705 -15.654 1.00 20.22 C ATOM 305 CD GLN A 23 10.427 6.059 -16.305 1.00 31.00 C ATOM 306 OE1 GLN A 23 10.248 6.154 -17.520 1.00 32.23 O ATOM 307 NE2 GLN A 23 10.445 7.113 -15.499 1.00 1.10 N ATOM 0 H GLN A 23 14.140 3.807 -13.874 1.00 31.24 H new ATOM 0 HA GLN A 23 11.478 2.662 -14.243 1.00 44.12 H new ATOM 0 HB2 GLN A 23 12.273 5.191 -14.358 1.00 0.44 H new ATOM 0 HB3 GLN A 23 12.753 4.765 -15.989 1.00 0.44 H new ATOM 0 HG2 GLN A 23 10.383 3.920 -16.365 1.00 20.22 H new ATOM 0 HG3 GLN A 23 9.962 4.603 -14.806 1.00 20.22 H new ATOM 0 HE21 GLN A 23 10.597 6.987 -14.498 1.00 1.10 H new ATOM 0 HE22 GLN A 23 10.307 8.049 -15.880 1.00 1.10 H new ATOM 316 N ALA A 24 13.343 1.062 -15.658 1.00 21.14 N ATOM 317 CA ALA A 24 13.735 0.142 -16.718 1.00 42.44 C ATOM 318 C ALA A 24 13.505 -1.308 -16.300 1.00 34.54 C ATOM 319 O ALA A 24 13.500 -1.628 -15.110 1.00 5.55 O ATOM 320 CB ALA A 24 15.193 0.359 -17.095 1.00 11.14 C ATOM 0 H ALA A 24 13.587 0.751 -14.718 1.00 21.14 H new ATOM 0 HA ALA A 24 13.112 0.345 -17.589 1.00 42.44 H new ATOM 0 HB1 ALA A 24 15.471 -0.335 -17.888 1.00 11.14 H new ATOM 0 HB2 ALA A 24 15.330 1.382 -17.444 1.00 11.14 H new ATOM 0 HB3 ALA A 24 15.824 0.186 -16.223 1.00 11.14 H new ATOM 326 N CYS A 25 13.315 -2.180 -17.284 1.00 21.42 N ATOM 327 CA CYS A 25 13.084 -3.594 -17.018 1.00 22.32 C ATOM 328 C CYS A 25 14.406 -4.339 -16.853 1.00 40.43 C ATOM 329 O CYS A 25 14.464 -5.382 -16.201 1.00 50.42 O ATOM 330 CB CYS A 25 12.272 -4.221 -18.153 1.00 50.21 C ATOM 331 SG CYS A 25 11.644 -5.890 -17.783 1.00 44.32 S ATOM 0 H CYS A 25 13.317 -1.932 -18.273 1.00 21.42 H new ATOM 0 HA CYS A 25 12.521 -3.677 -16.088 1.00 22.32 H new ATOM 0 HB2 CYS A 25 11.429 -3.570 -18.385 1.00 50.21 H new ATOM 0 HB3 CYS A 25 12.894 -4.268 -19.047 1.00 50.21 H new ATOM 337 N TRP A 26 15.462 -3.797 -17.445 1.00 21.24 N ATOM 338 CA TRP A 26 16.783 -4.411 -17.364 1.00 70.42 C ATOM 339 C TRP A 26 16.752 -5.843 -17.887 1.00 30.44 C ATOM 340 O TRP A 26 16.428 -6.774 -17.153 1.00 31.32 O ATOM 341 CB TRP A 26 17.288 -4.392 -15.919 1.00 43.44 C ATOM 342 CG TRP A 26 18.026 -3.138 -15.564 1.00 21.03 C ATOM 343 CD1 TRP A 26 17.558 -1.858 -15.657 1.00 72.44 C ATOM 344 CD2 TRP A 26 19.363 -3.044 -15.059 1.00 1.32 C ATOM 345 NE1 TRP A 26 18.525 -0.974 -15.240 1.00 2.03 N ATOM 346 CE2 TRP A 26 19.640 -1.676 -14.867 1.00 45.34 C ATOM 347 CE3 TRP A 26 20.350 -3.982 -14.747 1.00 4.02 C ATOM 348 CZ2 TRP A 26 20.865 -1.226 -14.381 1.00 45.01 C ATOM 349 CZ3 TRP A 26 21.565 -3.535 -14.265 1.00 30.55 C ATOM 350 CH2 TRP A 26 21.814 -2.167 -14.085 1.00 32.12 C ATOM 0 H TRP A 26 15.431 -2.933 -17.987 1.00 21.24 H new ATOM 0 HA TRP A 26 17.464 -3.832 -17.988 1.00 70.42 H new ATOM 0 HB2 TRP A 26 16.440 -4.509 -15.244 1.00 43.44 H new ATOM 0 HB3 TRP A 26 17.943 -5.248 -15.760 1.00 43.44 H new ATOM 0 HD1 TRP A 26 16.574 -1.581 -16.006 1.00 72.44 H new ATOM 0 HE1 TRP A 26 18.428 0.041 -15.213 1.00 2.03 H new ATOM 0 HE3 TRP A 26 20.166 -5.038 -14.880 1.00 4.02 H new ATOM 0 HZ2 TRP A 26 21.059 -0.173 -14.243 1.00 45.01 H new ATOM 0 HZ3 TRP A 26 22.336 -4.251 -14.023 1.00 30.55 H new ATOM 0 HH2 TRP A 26 22.774 -1.849 -13.705 1.00 32.12 H new ATOM 361 N ASN A 27 17.092 -6.009 -19.161 1.00 23.43 N ATOM 362 CA ASN A 27 17.102 -7.328 -19.783 1.00 33.42 C ATOM 363 C ASN A 27 18.306 -8.140 -19.315 1.00 50.33 C ATOM 364 O ASN A 27 18.449 -9.313 -19.660 1.00 42.44 O ATOM 365 CB ASN A 27 17.123 -7.197 -21.307 1.00 43.01 C ATOM 366 CG ASN A 27 15.847 -6.584 -21.852 1.00 53.41 C ATOM 367 OD1 ASN A 27 15.144 -5.858 -21.149 1.00 74.40 O ATOM 368 ND2 ASN A 27 15.542 -6.876 -23.111 1.00 20.35 N ATOM 0 H ASN A 27 17.364 -5.247 -19.782 1.00 23.43 H new ATOM 0 HA ASN A 27 16.194 -7.851 -19.483 1.00 33.42 H new ATOM 0 HB2 ASN A 27 17.974 -6.584 -21.605 1.00 43.01 H new ATOM 0 HB3 ASN A 27 17.269 -8.181 -21.752 1.00 43.01 H new ATOM 0 HD21 ASN A 27 14.695 -6.494 -23.532 1.00 20.35 H new ATOM 0 HD22 ASN A 27 16.154 -7.482 -23.657 1.00 20.35 H new ATOM 375 N SER A 28 19.169 -7.509 -18.526 1.00 21.25 N ATOM 376 CA SER A 28 20.362 -8.172 -18.013 1.00 32.35 C ATOM 377 C SER A 28 19.988 -9.364 -17.138 1.00 22.14 C ATOM 378 O SER A 28 20.669 -10.389 -17.144 1.00 53.53 O ATOM 379 CB SER A 28 21.213 -7.184 -17.211 1.00 64.11 C ATOM 380 OG SER A 28 22.235 -7.858 -16.495 1.00 32.34 O ATOM 0 H SER A 28 19.064 -6.539 -18.228 1.00 21.25 H new ATOM 0 HA SER A 28 20.940 -8.535 -18.863 1.00 32.35 H new ATOM 0 HB2 SER A 28 21.658 -6.452 -17.885 1.00 64.11 H new ATOM 0 HB3 SER A 28 20.579 -6.634 -16.516 1.00 64.11 H new ATOM 0 HG SER A 28 22.766 -7.206 -15.992 1.00 32.34 H new ATOM 386 N ARG A 29 18.900 -9.221 -16.387 1.00 33.45 N ATOM 387 CA ARG A 29 18.435 -10.285 -15.506 1.00 74.50 C ATOM 388 C ARG A 29 16.912 -10.283 -15.409 1.00 44.24 C ATOM 389 O ARG A 29 16.334 -10.908 -14.519 1.00 53.12 O ATOM 390 CB ARG A 29 19.045 -10.125 -14.112 1.00 73.04 C ATOM 391 CG ARG A 29 19.010 -8.697 -13.592 1.00 61.02 C ATOM 392 CD ARG A 29 19.907 -8.524 -12.376 1.00 4.43 C ATOM 393 NE ARG A 29 19.250 -7.767 -11.314 1.00 13.22 N ATOM 394 CZ ARG A 29 19.184 -6.441 -11.290 1.00 22.34 C ATOM 395 NH1 ARG A 29 19.733 -5.729 -12.266 1.00 12.11 N ATOM 396 NH2 ARG A 29 18.569 -5.822 -10.290 1.00 40.30 N ATOM 0 H ARG A 29 18.325 -8.379 -16.372 1.00 33.45 H new ATOM 0 HA ARG A 29 18.754 -11.238 -15.928 1.00 74.50 H new ATOM 0 HB2 ARG A 29 18.510 -10.770 -13.415 1.00 73.04 H new ATOM 0 HB3 ARG A 29 20.079 -10.469 -14.135 1.00 73.04 H new ATOM 0 HG2 ARG A 29 19.328 -8.014 -14.380 1.00 61.02 H new ATOM 0 HG3 ARG A 29 17.986 -8.429 -13.331 1.00 61.02 H new ATOM 0 HD2 ARG A 29 20.196 -9.504 -11.997 1.00 4.43 H new ATOM 0 HD3 ARG A 29 20.823 -8.013 -12.671 1.00 4.43 H new ATOM 0 HE ARG A 29 18.818 -8.285 -10.549 1.00 13.22 H new ATOM 0 HH11 ARG A 29 20.207 -6.200 -13.037 1.00 12.11 H new ATOM 0 HH12 ARG A 29 19.681 -4.711 -12.246 1.00 12.11 H new ATOM 0 HH21 ARG A 29 18.146 -6.365 -9.537 1.00 40.30 H new ATOM 0 HH22 ARG A 29 18.520 -4.803 -10.274 1.00 40.30 H new ATOM 410 N LYS A 30 16.267 -9.578 -16.331 1.00 63.34 N ATOM 411 CA LYS A 30 14.810 -9.495 -16.353 1.00 62.43 C ATOM 412 C LYS A 30 14.285 -8.819 -15.090 1.00 72.44 C ATOM 413 O LYS A 30 13.089 -8.859 -14.804 1.00 75.02 O ATOM 414 CB LYS A 30 14.202 -10.893 -16.487 1.00 34.12 C ATOM 415 CG LYS A 30 14.329 -11.481 -17.882 1.00 24.15 C ATOM 416 CD LYS A 30 14.377 -12.998 -17.845 1.00 4.30 C ATOM 417 CE LYS A 30 14.239 -13.594 -19.238 1.00 44.23 C ATOM 418 NZ LYS A 30 13.022 -14.443 -19.361 1.00 72.20 N ATOM 0 H LYS A 30 16.730 -9.055 -17.074 1.00 63.34 H new ATOM 0 HA LYS A 30 14.517 -8.894 -17.214 1.00 62.43 H new ATOM 0 HB2 LYS A 30 14.687 -11.561 -15.775 1.00 34.12 H new ATOM 0 HB3 LYS A 30 13.147 -10.849 -16.215 1.00 34.12 H new ATOM 0 HG2 LYS A 30 13.486 -11.158 -18.492 1.00 24.15 H new ATOM 0 HG3 LYS A 30 15.232 -11.099 -18.358 1.00 24.15 H new ATOM 0 HD2 LYS A 30 15.318 -13.323 -17.401 1.00 4.30 H new ATOM 0 HD3 LYS A 30 13.577 -13.373 -17.207 1.00 4.30 H new ATOM 0 HE2 LYS A 30 14.197 -12.791 -19.974 1.00 44.23 H new ATOM 0 HE3 LYS A 30 15.122 -14.190 -19.467 1.00 44.23 H new ATOM 0 HZ1 LYS A 30 12.833 -14.635 -20.365 1.00 72.20 H new ATOM 0 HZ2 LYS A 30 13.173 -15.341 -18.859 1.00 72.20 H new ATOM 0 HZ3 LYS A 30 12.209 -13.946 -18.944 1.00 72.20 H new ATOM 432 N THR A 31 15.189 -8.196 -14.338 1.00 22.45 N ATOM 433 CA THR A 31 14.817 -7.511 -13.107 1.00 4.32 C ATOM 434 C THR A 31 15.053 -6.010 -13.221 1.00 24.03 C ATOM 435 O THR A 31 16.190 -5.557 -13.357 1.00 50.41 O ATOM 436 CB THR A 31 15.607 -8.054 -11.901 1.00 65.52 C ATOM 437 OG1 THR A 31 16.216 -9.304 -12.239 1.00 51.31 O ATOM 438 CG2 THR A 31 14.697 -8.234 -10.697 1.00 53.52 C ATOM 0 H THR A 31 16.183 -8.152 -14.561 1.00 22.45 H new ATOM 0 HA THR A 31 13.755 -7.698 -12.949 1.00 4.32 H new ATOM 0 HB THR A 31 16.382 -7.332 -11.645 1.00 65.52 H new ATOM 0 HG1 THR A 31 16.718 -9.642 -11.468 1.00 51.31 H new ATOM 0 HG21 THR A 31 15.276 -8.618 -9.857 1.00 53.52 H new ATOM 0 HG22 THR A 31 14.258 -7.274 -10.426 1.00 53.52 H new ATOM 0 HG23 THR A 31 13.903 -8.939 -10.943 1.00 53.52 H new ATOM 446 N CYS A 32 13.971 -5.239 -13.164 1.00 73.34 N ATOM 447 CA CYS A 32 14.060 -3.787 -13.260 1.00 42.21 C ATOM 448 C CYS A 32 15.295 -3.268 -12.530 1.00 64.43 C ATOM 449 O CYS A 32 15.702 -3.817 -11.508 1.00 14.21 O ATOM 450 CB CYS A 32 12.802 -3.139 -12.680 1.00 31.21 C ATOM 451 SG CYS A 32 11.277 -3.519 -13.602 1.00 73.00 S ATOM 0 H CYS A 32 13.022 -5.596 -13.052 1.00 73.34 H new ATOM 0 HA CYS A 32 14.145 -3.522 -14.314 1.00 42.21 H new ATOM 0 HB2 CYS A 32 12.681 -3.466 -11.647 1.00 31.21 H new ATOM 0 HB3 CYS A 32 12.940 -2.058 -12.657 1.00 31.21 H new ATOM 457 N GLY A 33 15.888 -2.205 -13.065 1.00 34.12 N ATOM 458 CA GLY A 33 17.071 -1.628 -12.450 1.00 44.13 C ATOM 459 C GLY A 33 17.198 -0.142 -12.720 1.00 72.24 C ATOM 460 O GLY A 33 16.441 0.436 -13.499 1.00 22.21 O ATOM 0 H GLY A 33 15.571 -1.733 -13.912 1.00 34.12 H new ATOM 0 HA2 GLY A 33 17.036 -1.797 -11.374 1.00 44.13 H new ATOM 0 HA3 GLY A 33 17.958 -2.139 -12.825 1.00 44.13 H new ATOM 464 N PRO A 34 18.176 0.500 -12.064 1.00 1.12 N ATOM 465 CA PRO A 34 18.423 1.937 -12.219 1.00 1.24 C ATOM 466 C PRO A 34 18.983 2.283 -13.594 1.00 73.34 C ATOM 467 O PRO A 34 19.436 1.406 -14.330 1.00 11.10 O ATOM 468 CB PRO A 34 19.452 2.241 -11.128 1.00 61.40 C ATOM 469 CG PRO A 34 20.148 0.944 -10.893 1.00 11.12 C ATOM 470 CD PRO A 34 19.116 -0.127 -11.119 1.00 25.22 C ATOM 0 HA PRO A 34 17.506 2.520 -12.131 1.00 1.24 H new ATOM 0 HB2 PRO A 34 20.151 3.014 -11.447 1.00 61.40 H new ATOM 0 HB3 PRO A 34 18.971 2.603 -10.219 1.00 61.40 H new ATOM 0 HG2 PRO A 34 20.990 0.824 -11.574 1.00 11.12 H new ATOM 0 HG3 PRO A 34 20.548 0.893 -9.880 1.00 11.12 H new ATOM 0 HD2 PRO A 34 19.560 -1.032 -11.534 1.00 25.22 H new ATOM 0 HD3 PRO A 34 18.622 -0.412 -10.190 1.00 25.22 H new ATOM 478 N PHE A 35 18.954 3.568 -13.934 1.00 51.03 N ATOM 479 CA PHE A 35 19.460 4.030 -15.221 1.00 51.51 C ATOM 480 C PHE A 35 20.978 3.890 -15.291 1.00 71.05 C ATOM 481 O PHE A 35 21.589 3.214 -14.461 1.00 22.33 O ATOM 482 CB PHE A 35 19.060 5.487 -15.456 1.00 30.40 C ATOM 483 CG PHE A 35 18.572 5.758 -16.850 1.00 22.11 C ATOM 484 CD1 PHE A 35 17.483 5.071 -17.362 1.00 43.03 C ATOM 485 CD2 PHE A 35 19.203 6.699 -17.650 1.00 11.41 C ATOM 486 CE1 PHE A 35 17.031 5.317 -18.645 1.00 63.11 C ATOM 487 CE2 PHE A 35 18.755 6.950 -18.932 1.00 41.22 C ATOM 488 CZ PHE A 35 17.668 6.256 -19.432 1.00 10.04 C ATOM 0 H PHE A 35 18.585 4.307 -13.336 1.00 51.03 H new ATOM 0 HA PHE A 35 19.019 3.409 -16.001 1.00 51.51 H new ATOM 0 HB2 PHE A 35 18.278 5.760 -14.747 1.00 30.40 H new ATOM 0 HB3 PHE A 35 19.917 6.128 -15.249 1.00 30.40 H new ATOM 0 HD1 PHE A 35 16.981 4.335 -16.752 1.00 43.03 H new ATOM 0 HD2 PHE A 35 20.054 7.242 -17.266 1.00 11.41 H new ATOM 0 HE1 PHE A 35 16.180 4.775 -19.032 1.00 63.11 H new ATOM 0 HE2 PHE A 35 19.253 7.688 -19.544 1.00 41.22 H new ATOM 0 HZ PHE A 35 17.318 6.448 -20.436 1.00 10.04 H new ATOM 498 N VAL A 36 21.580 4.532 -16.286 1.00 63.24 N ATOM 499 CA VAL A 36 23.027 4.479 -16.465 1.00 25.14 C ATOM 500 C VAL A 36 23.564 5.808 -16.984 1.00 20.12 C ATOM 501 O VAL A 36 24.302 6.506 -16.287 1.00 15.34 O ATOM 502 CB VAL A 36 23.431 3.358 -17.441 1.00 62.10 C ATOM 503 CG1 VAL A 36 24.936 3.139 -17.410 1.00 20.24 C ATOM 504 CG2 VAL A 36 22.690 2.072 -17.111 1.00 53.55 C ATOM 0 H VAL A 36 21.089 5.095 -16.981 1.00 63.24 H new ATOM 0 HA VAL A 36 23.460 4.272 -15.487 1.00 25.14 H new ATOM 0 HB VAL A 36 23.153 3.662 -18.450 1.00 62.10 H new ATOM 0 HG11 VAL A 36 25.202 2.343 -18.106 1.00 20.24 H new ATOM 0 HG12 VAL A 36 25.444 4.059 -17.699 1.00 20.24 H new ATOM 0 HG13 VAL A 36 25.242 2.857 -16.402 1.00 20.24 H new ATOM 0 HG21 VAL A 36 22.988 1.291 -17.811 1.00 53.55 H new ATOM 0 HG22 VAL A 36 22.934 1.762 -16.095 1.00 53.55 H new ATOM 0 HG23 VAL A 36 21.616 2.240 -17.191 1.00 53.55 H new TER 514 VAL A 36