USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 182 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 1 CYS N :NH3+ 152:sc= 0.0903 (180deg=0.0146) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 137:sc= -0.313 (180deg=-1.32) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 162:sc= -0.187 (180deg=-0.647) USER MOD Single : A 13 ASN : amide:sc= -0.916 X(o=-0.92,f=-0.97) USER MOD Single : A 16 HIS : no HD1:sc= -1.4 K(o=-1.4,f=-0.38) USER MOD Single : A 17 LYS NZ :NH3+ 179:sc= 0.634 (180deg=0.627) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.398 4.283 -5.752 1.00 2.47 N ATOM 2 CA CYS A 1 3.355 3.643 -4.830 1.00 1.93 C ATOM 3 C CYS A 1 4.787 3.892 -5.284 1.00 1.58 C ATOM 4 O CYS A 1 5.307 3.184 -6.147 1.00 1.55 O ATOM 5 CB CYS A 1 3.085 2.139 -4.751 1.00 1.88 C ATOM 6 SG CYS A 1 1.445 1.721 -4.079 1.00 1.92 S ATOM 0 H1 CYS A 1 1.501 3.756 -5.742 1.00 2.47 H new ATOM 0 H2 CYS A 1 2.227 5.263 -5.450 1.00 2.47 H new ATOM 0 H3 CYS A 1 2.790 4.281 -6.715 1.00 2.47 H new ATOM 0 HA CYS A 1 3.224 4.081 -3.840 1.00 1.93 H new ATOM 0 HB2 CYS A 1 3.179 1.710 -5.748 1.00 1.88 H new ATOM 0 HB3 CYS A 1 3.851 1.674 -4.130 1.00 1.88 H new ATOM 13 N SER A 2 5.415 4.914 -4.722 1.00 1.47 N ATOM 14 CA SER A 2 6.797 5.220 -5.045 1.00 1.23 C ATOM 15 C SER A 2 7.728 4.503 -4.075 1.00 0.96 C ATOM 16 O SER A 2 7.972 4.976 -2.965 1.00 1.05 O ATOM 17 CB SER A 2 7.018 6.732 -4.997 1.00 1.47 C ATOM 18 OG SER A 2 6.102 7.399 -5.852 1.00 1.60 O ATOM 0 H SER A 2 4.989 5.543 -4.042 1.00 1.47 H new ATOM 0 HA SER A 2 7.019 4.872 -6.054 1.00 1.23 H new ATOM 0 HB2 SER A 2 6.896 7.090 -3.975 1.00 1.47 H new ATOM 0 HB3 SER A 2 8.040 6.965 -5.297 1.00 1.47 H new ATOM 0 HG SER A 2 6.257 8.366 -5.807 1.00 1.60 H new ATOM 24 N CYS A 3 8.219 3.343 -4.482 1.00 0.70 N ATOM 25 CA CYS A 3 9.078 2.543 -3.628 1.00 0.48 C ATOM 26 C CYS A 3 10.517 3.036 -3.720 1.00 0.65 C ATOM 27 O CYS A 3 11.270 2.621 -4.596 1.00 0.87 O ATOM 28 CB CYS A 3 9.008 1.066 -4.027 1.00 0.61 C ATOM 29 SG CYS A 3 7.344 0.491 -4.515 1.00 0.95 S ATOM 0 H CYS A 3 8.036 2.936 -5.399 1.00 0.70 H new ATOM 0 HA CYS A 3 8.731 2.645 -2.600 1.00 0.48 H new ATOM 0 HB2 CYS A 3 9.696 0.893 -4.855 1.00 0.61 H new ATOM 0 HB3 CYS A 3 9.357 0.460 -3.191 1.00 0.61 H new ATOM 34 N THR A 4 10.882 3.952 -2.839 1.00 0.95 N ATOM 35 CA THR A 4 12.233 4.479 -2.812 1.00 1.37 C ATOM 36 C THR A 4 13.062 3.776 -1.737 1.00 1.34 C ATOM 37 O THR A 4 12.886 4.032 -0.547 1.00 1.80 O ATOM 38 CB THR A 4 12.218 5.991 -2.563 1.00 1.87 C ATOM 39 OG1 THR A 4 11.324 6.625 -3.491 1.00 2.23 O ATOM 40 CG2 THR A 4 13.608 6.585 -2.711 1.00 1.90 C ATOM 0 H THR A 4 10.260 4.346 -2.133 1.00 0.95 H new ATOM 0 HA THR A 4 12.691 4.292 -3.783 1.00 1.37 H new ATOM 0 HB THR A 4 11.877 6.165 -1.542 1.00 1.87 H new ATOM 0 HG1 THR A 4 11.315 7.591 -3.328 1.00 2.23 H new ATOM 0 HG21 THR A 4 13.566 7.659 -2.529 1.00 1.90 H new ATOM 0 HG22 THR A 4 14.281 6.121 -1.990 1.00 1.90 H new ATOM 0 HG23 THR A 4 13.976 6.403 -3.721 1.00 1.90 H new ATOM 48 N ASP A 5 13.931 2.857 -2.177 1.00 1.13 N ATOM 49 CA ASP A 5 14.774 2.059 -1.277 1.00 1.23 C ATOM 50 C ASP A 5 13.889 1.156 -0.417 1.00 1.01 C ATOM 51 O ASP A 5 14.301 0.623 0.612 1.00 1.21 O ATOM 52 CB ASP A 5 15.663 2.964 -0.406 1.00 1.49 C ATOM 53 CG ASP A 5 16.775 2.200 0.293 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.719 1.746 -0.388 1.00 2.82 O ATOM 55 OD2 ASP A 5 16.711 2.047 1.535 1.00 2.06 O ATOM 0 H ASP A 5 14.070 2.646 -3.165 1.00 1.13 H new ATOM 0 HA ASP A 5 15.439 1.434 -1.873 1.00 1.23 H new ATOM 0 HB2 ASP A 5 16.100 3.744 -1.029 1.00 1.49 H new ATOM 0 HB3 ASP A 5 15.045 3.462 0.341 1.00 1.49 H new ATOM 60 N MET A 6 12.664 0.965 -0.887 1.00 0.76 N ATOM 61 CA MET A 6 11.669 0.202 -0.165 1.00 0.60 C ATOM 62 C MET A 6 11.648 -1.238 -0.662 1.00 0.63 C ATOM 63 O MET A 6 11.393 -1.486 -1.842 1.00 0.75 O ATOM 64 CB MET A 6 10.299 0.828 -0.363 1.00 0.50 C ATOM 65 CG MET A 6 9.401 0.642 0.835 1.00 0.42 C ATOM 66 SD MET A 6 9.862 1.698 2.219 1.00 1.06 S ATOM 67 CE MET A 6 9.608 3.317 1.496 1.00 0.98 C ATOM 0 H MET A 6 12.337 1.336 -1.779 1.00 0.76 H new ATOM 0 HA MET A 6 11.922 0.208 0.895 1.00 0.60 H new ATOM 0 HB2 MET A 6 10.415 1.893 -0.564 1.00 0.50 H new ATOM 0 HB3 MET A 6 9.825 0.388 -1.240 1.00 0.50 H new ATOM 0 HG2 MET A 6 8.371 0.854 0.548 1.00 0.42 H new ATOM 0 HG3 MET A 6 9.435 -0.400 1.151 1.00 0.42 H new ATOM 0 HE1 MET A 6 9.108 3.963 2.217 1.00 0.98 H new ATOM 0 HE2 MET A 6 10.571 3.750 1.227 1.00 0.98 H new ATOM 0 HE3 MET A 6 8.990 3.224 0.603 1.00 0.98 H new ATOM 77 N SER A 7 11.910 -2.175 0.236 1.00 0.69 N ATOM 78 CA SER A 7 11.965 -3.585 -0.119 1.00 0.85 C ATOM 79 C SER A 7 10.567 -4.143 -0.388 1.00 0.85 C ATOM 80 O SER A 7 9.888 -4.568 0.539 1.00 1.44 O ATOM 81 CB SER A 7 12.652 -4.371 0.999 1.00 1.10 C ATOM 82 OG SER A 7 13.887 -3.768 1.347 1.00 1.67 O ATOM 0 H SER A 7 12.089 -1.983 1.222 1.00 0.69 H new ATOM 0 HA SER A 7 12.543 -3.689 -1.037 1.00 0.85 H new ATOM 0 HB2 SER A 7 12.003 -4.413 1.873 1.00 1.10 H new ATOM 0 HB3 SER A 7 12.821 -5.399 0.678 1.00 1.10 H new ATOM 0 HG SER A 7 14.312 -4.283 2.065 1.00 1.67 H new ATOM 88 N ASP A 8 10.158 -4.054 -1.664 1.00 0.60 N ATOM 89 CA ASP A 8 8.908 -4.622 -2.217 1.00 0.55 C ATOM 90 C ASP A 8 7.740 -4.647 -1.236 1.00 0.60 C ATOM 91 O ASP A 8 6.867 -3.780 -1.276 1.00 0.62 O ATOM 92 CB ASP A 8 9.152 -6.034 -2.757 1.00 0.76 C ATOM 93 CG ASP A 8 7.941 -6.597 -3.477 1.00 1.29 C ATOM 94 OD1 ASP A 8 7.661 -6.156 -4.611 1.00 1.94 O ATOM 95 OD2 ASP A 8 7.275 -7.494 -2.924 1.00 1.84 O ATOM 0 H ASP A 8 10.708 -3.566 -2.371 1.00 0.60 H new ATOM 0 HA ASP A 8 8.619 -3.948 -3.023 1.00 0.55 H new ATOM 0 HB2 ASP A 8 10.001 -6.017 -3.440 1.00 0.76 H new ATOM 0 HB3 ASP A 8 9.420 -6.694 -1.932 1.00 0.76 H new ATOM 100 N LEU A 9 7.738 -5.643 -0.362 1.00 0.76 N ATOM 101 CA LEU A 9 6.660 -5.842 0.601 1.00 0.92 C ATOM 102 C LEU A 9 6.462 -4.601 1.464 1.00 0.88 C ATOM 103 O LEU A 9 5.334 -4.239 1.800 1.00 0.95 O ATOM 104 CB LEU A 9 6.955 -7.053 1.489 1.00 1.14 C ATOM 105 CG LEU A 9 5.886 -7.365 2.537 1.00 1.35 C ATOM 106 CD1 LEU A 9 4.574 -7.753 1.871 1.00 1.44 C ATOM 107 CD2 LEU A 9 6.364 -8.469 3.466 1.00 1.55 C ATOM 0 H LEU A 9 8.483 -6.337 -0.299 1.00 0.76 H new ATOM 0 HA LEU A 9 5.741 -6.024 0.044 1.00 0.92 H new ATOM 0 HB2 LEU A 9 7.084 -7.928 0.852 1.00 1.14 H new ATOM 0 HB3 LEU A 9 7.904 -6.888 1.999 1.00 1.14 H new ATOM 0 HG LEU A 9 5.711 -6.466 3.129 1.00 1.35 H new ATOM 0 HD11 LEU A 9 3.828 -7.971 2.636 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.225 -6.930 1.248 1.00 1.44 H new ATOM 0 HD13 LEU A 9 4.728 -8.637 1.252 1.00 1.44 H new ATOM 0 HD21 LEU A 9 5.593 -8.680 4.207 1.00 1.55 H new ATOM 0 HD22 LEU A 9 6.567 -9.370 2.887 1.00 1.55 H new ATOM 0 HD23 LEU A 9 7.275 -8.150 3.972 1.00 1.55 H new ATOM 119 N GLU A 10 7.561 -3.939 1.796 1.00 0.80 N ATOM 120 CA GLU A 10 7.507 -2.736 2.611 1.00 0.76 C ATOM 121 C GLU A 10 6.823 -1.605 1.842 1.00 0.66 C ATOM 122 O GLU A 10 6.171 -0.741 2.428 1.00 0.73 O ATOM 123 CB GLU A 10 8.916 -2.317 3.042 1.00 0.75 C ATOM 124 CG GLU A 10 8.926 -1.356 4.218 1.00 0.98 C ATOM 125 CD GLU A 10 8.146 -1.897 5.396 1.00 1.70 C ATOM 126 OE1 GLU A 10 8.673 -2.776 6.108 1.00 1.71 O ATOM 127 OE2 GLU A 10 7.014 -1.431 5.631 1.00 2.65 O ATOM 0 H GLU A 10 8.501 -4.216 1.513 1.00 0.80 H new ATOM 0 HA GLU A 10 6.923 -2.949 3.507 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.487 -3.207 3.305 1.00 0.75 H new ATOM 0 HB3 GLU A 10 9.423 -1.851 2.197 1.00 0.75 H new ATOM 0 HG2 GLU A 10 9.955 -1.164 4.521 1.00 0.98 H new ATOM 0 HG3 GLU A 10 8.502 -0.401 3.910 1.00 0.98 H new ATOM 134 N CYS A 11 6.952 -1.633 0.519 1.00 0.55 N ATOM 135 CA CYS A 11 6.285 -0.653 -0.329 1.00 0.51 C ATOM 136 C CYS A 11 4.785 -0.910 -0.308 1.00 0.68 C ATOM 137 O CYS A 11 3.974 0.019 -0.330 1.00 0.77 O ATOM 138 CB CYS A 11 6.811 -0.716 -1.769 1.00 0.44 C ATOM 139 SG CYS A 11 6.228 0.653 -2.827 1.00 0.55 S ATOM 0 H CYS A 11 7.510 -2.321 0.013 1.00 0.55 H new ATOM 0 HA CYS A 11 6.494 0.344 0.059 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.901 -0.708 -1.748 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.507 -1.663 -2.216 1.00 0.44 H new ATOM 144 N MET A 12 4.429 -2.184 -0.235 1.00 0.78 N ATOM 145 CA MET A 12 3.040 -2.593 -0.144 1.00 0.98 C ATOM 146 C MET A 12 2.455 -2.131 1.184 1.00 1.07 C ATOM 147 O MET A 12 1.279 -1.802 1.273 1.00 1.23 O ATOM 148 CB MET A 12 2.928 -4.114 -0.271 1.00 1.11 C ATOM 149 CG MET A 12 3.548 -4.663 -1.546 1.00 1.09 C ATOM 150 SD MET A 12 3.513 -6.466 -1.617 1.00 1.28 S ATOM 151 CE MET A 12 1.757 -6.785 -1.464 1.00 1.27 C ATOM 0 H MET A 12 5.093 -2.958 -0.237 1.00 0.78 H new ATOM 0 HA MET A 12 2.479 -2.135 -0.959 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.411 -4.579 0.588 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.876 -4.397 -0.237 1.00 1.11 H new ATOM 0 HG2 MET A 12 3.016 -4.259 -2.407 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.580 -4.320 -1.620 1.00 1.09 H new ATOM 0 HE1 MET A 12 1.540 -7.798 -1.804 1.00 1.27 H new ATOM 0 HE2 MET A 12 1.458 -6.681 -0.421 1.00 1.27 H new ATOM 0 HE3 MET A 12 1.203 -6.071 -2.073 1.00 1.27 H new ATOM 161 N ASN A 13 3.296 -2.089 2.207 1.00 0.99 N ATOM 162 CA ASN A 13 2.864 -1.658 3.528 1.00 1.06 C ATOM 163 C ASN A 13 2.537 -0.172 3.544 1.00 1.03 C ATOM 164 O ASN A 13 1.397 0.211 3.802 1.00 1.18 O ATOM 165 CB ASN A 13 3.931 -1.945 4.587 1.00 1.05 C ATOM 166 CG ASN A 13 4.192 -3.423 4.785 1.00 1.18 C ATOM 167 OD1 ASN A 13 3.309 -4.259 4.587 1.00 1.35 O ATOM 168 ND2 ASN A 13 5.405 -3.755 5.191 1.00 1.27 N ATOM 0 H ASN A 13 4.281 -2.348 2.148 1.00 0.99 H new ATOM 0 HA ASN A 13 1.965 -2.227 3.765 1.00 1.06 H new ATOM 0 HB2 ASN A 13 4.861 -1.454 4.299 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.619 -1.507 5.535 1.00 1.05 H new ATOM 0 HD21 ASN A 13 5.639 -4.735 5.352 1.00 1.27 H new ATOM 0 HD22 ASN A 13 6.108 -3.031 5.343 1.00 1.27 H new ATOM 175 N PHE A 14 3.529 0.662 3.245 1.00 0.87 N ATOM 176 CA PHE A 14 3.380 2.107 3.413 1.00 0.88 C ATOM 177 C PHE A 14 2.411 2.704 2.392 1.00 0.96 C ATOM 178 O PHE A 14 1.805 3.745 2.638 1.00 1.07 O ATOM 179 CB PHE A 14 4.747 2.820 3.342 1.00 0.76 C ATOM 180 CG PHE A 14 5.185 3.237 1.961 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.826 2.346 1.118 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.961 4.532 1.515 1.00 0.82 C ATOM 183 CE1 PHE A 14 6.230 2.735 -0.146 1.00 0.93 C ATOM 184 CE2 PHE A 14 5.363 4.924 0.252 1.00 0.92 C ATOM 185 CZ PHE A 14 5.997 4.025 -0.578 1.00 0.94 C ATOM 0 H PHE A 14 4.438 0.367 2.888 1.00 0.87 H new ATOM 0 HA PHE A 14 2.957 2.269 4.404 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.710 3.706 3.976 1.00 0.76 H new ATOM 0 HB3 PHE A 14 5.505 2.159 3.762 1.00 0.76 H new ATOM 0 HD1 PHE A 14 6.013 1.336 1.451 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.467 5.242 2.162 1.00 0.82 H new ATOM 0 HE1 PHE A 14 6.728 2.030 -0.795 1.00 0.93 H new ATOM 0 HE2 PHE A 14 5.180 5.934 -0.084 1.00 0.92 H new ATOM 0 HZ PHE A 14 6.311 4.330 -1.565 1.00 0.94 H new ATOM 195 N CYS A 15 2.250 2.047 1.254 1.00 0.97 N ATOM 196 CA CYS A 15 1.429 2.600 0.187 1.00 1.10 C ATOM 197 C CYS A 15 0.008 2.039 0.204 1.00 1.28 C ATOM 198 O CYS A 15 -0.947 2.749 -0.119 1.00 1.46 O ATOM 199 CB CYS A 15 2.085 2.343 -1.170 1.00 1.03 C ATOM 200 SG CYS A 15 1.186 3.066 -2.582 1.00 1.21 S ATOM 0 H CYS A 15 2.671 1.141 1.046 1.00 0.97 H new ATOM 0 HA CYS A 15 1.355 3.674 0.355 1.00 1.10 H new ATOM 0 HB2 CYS A 15 3.098 2.746 -1.154 1.00 1.03 H new ATOM 0 HB3 CYS A 15 2.172 1.267 -1.321 1.00 1.03 H new ATOM 205 N HIS A 16 -0.143 0.778 0.598 1.00 1.30 N ATOM 206 CA HIS A 16 -1.452 0.122 0.543 1.00 1.50 C ATOM 207 C HIS A 16 -2.167 0.196 1.888 1.00 1.52 C ATOM 208 O HIS A 16 -3.176 -0.474 2.102 1.00 1.95 O ATOM 209 CB HIS A 16 -1.328 -1.339 0.093 1.00 1.62 C ATOM 210 CG HIS A 16 -0.857 -1.512 -1.322 1.00 1.96 C ATOM 211 ND1 HIS A 16 -1.640 -2.064 -2.309 1.00 2.72 N ATOM 212 CD2 HIS A 16 0.331 -1.230 -1.907 1.00 2.07 C ATOM 213 CE1 HIS A 16 -0.960 -2.117 -3.435 1.00 3.13 C ATOM 214 NE2 HIS A 16 0.241 -1.616 -3.220 1.00 2.81 N ATOM 0 H HIS A 16 0.613 0.193 0.955 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.048 0.660 -0.195 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -0.636 -1.855 0.759 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -2.298 -1.824 0.203 1.00 1.62 H new ATOM 0 HD2 HIS A 16 1.190 -0.784 -1.428 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -1.324 -2.505 -4.375 1.00 3.13 H new ATOM 0 HE2 HIS A 16 0.982 -1.530 -3.916 1.00 2.81 H new ATOM 223 N LYS A 17 -1.649 1.024 2.787 1.00 1.18 N ATOM 224 CA LYS A 17 -2.305 1.264 4.070 1.00 1.27 C ATOM 225 C LYS A 17 -3.212 2.471 3.977 1.00 0.84 C ATOM 226 O LYS A 17 -3.627 3.040 4.987 1.00 1.14 O ATOM 227 CB LYS A 17 -1.285 1.481 5.187 1.00 2.11 C ATOM 228 CG LYS A 17 -0.344 2.651 4.941 1.00 1.97 C ATOM 229 CD LYS A 17 0.263 3.156 6.238 1.00 2.57 C ATOM 230 CE LYS A 17 -0.799 3.776 7.135 1.00 2.79 C ATOM 231 NZ LYS A 17 -1.388 5.009 6.541 1.00 2.64 N ATOM 0 H LYS A 17 -0.779 1.540 2.654 1.00 1.18 H new ATOM 0 HA LYS A 17 -2.895 0.379 4.308 1.00 1.27 H new ATOM 0 HB2 LYS A 17 -1.816 1.645 6.124 1.00 2.11 H new ATOM 0 HB3 LYS A 17 -0.696 0.572 5.310 1.00 2.11 H new ATOM 0 HG2 LYS A 17 0.451 2.344 4.261 1.00 1.97 H new ATOM 0 HG3 LYS A 17 -0.887 3.460 4.452 1.00 1.97 H new ATOM 0 HD2 LYS A 17 0.749 2.332 6.761 1.00 2.57 H new ATOM 0 HD3 LYS A 17 1.035 3.894 6.019 1.00 2.57 H new ATOM 0 HE2 LYS A 17 -1.590 3.048 7.315 1.00 2.79 H new ATOM 0 HE3 LYS A 17 -0.360 4.015 8.103 1.00 2.79 H new ATOM 0 HZ1 LYS A 17 -2.118 5.387 7.178 1.00 2.64 H new ATOM 0 HZ2 LYS A 17 -0.642 5.721 6.408 1.00 2.64 H new ATOM 0 HZ3 LYS A 17 -1.816 4.781 5.621 1.00 2.64 H new ATOM 245 N ASP A 18 -3.514 2.847 2.758 1.00 1.10 N ATOM 246 CA ASP A 18 -4.367 3.984 2.497 1.00 1.96 C ATOM 247 C ASP A 18 -5.341 3.657 1.384 1.00 2.03 C ATOM 248 O ASP A 18 -5.562 4.465 0.479 1.00 2.94 O ATOM 249 CB ASP A 18 -3.528 5.200 2.115 1.00 2.80 C ATOM 250 CG ASP A 18 -2.888 5.883 3.310 1.00 3.11 C ATOM 251 OD1 ASP A 18 -1.882 5.353 3.829 1.00 3.55 O ATOM 252 OD2 ASP A 18 -3.386 6.942 3.743 1.00 3.15 O ATOM 0 H ASP A 18 -3.177 2.375 1.919 1.00 1.10 H new ATOM 0 HA ASP A 18 -4.927 4.216 3.403 1.00 1.96 H new ATOM 0 HB2 ASP A 18 -2.747 4.891 1.420 1.00 2.80 H new ATOM 0 HB3 ASP A 18 -4.158 5.917 1.589 1.00 2.80 H new ATOM 257 N VAL A 19 -5.919 2.461 1.451 1.00 1.43 N ATOM 258 CA VAL A 19 -6.881 2.034 0.453 1.00 1.88 C ATOM 259 C VAL A 19 -8.109 2.933 0.484 1.00 2.46 C ATOM 260 O VAL A 19 -8.642 3.251 1.548 1.00 2.76 O ATOM 261 CB VAL A 19 -7.299 0.561 0.634 1.00 2.19 C ATOM 262 CG1 VAL A 19 -6.119 -0.367 0.384 1.00 2.79 C ATOM 263 CG2 VAL A 19 -7.874 0.329 2.016 1.00 2.25 C ATOM 0 H VAL A 19 -5.736 1.776 2.185 1.00 1.43 H new ATOM 0 HA VAL A 19 -6.393 2.117 -0.518 1.00 1.88 H new ATOM 0 HB VAL A 19 -8.074 0.337 -0.099 1.00 2.19 H new ATOM 0 HG11 VAL A 19 -6.435 -1.402 0.517 1.00 2.79 H new ATOM 0 HG12 VAL A 19 -5.755 -0.227 -0.634 1.00 2.79 H new ATOM 0 HG13 VAL A 19 -5.320 -0.138 1.090 1.00 2.79 H new ATOM 0 HG21 VAL A 19 -8.162 -0.717 2.120 1.00 2.25 H new ATOM 0 HG22 VAL A 19 -7.124 0.575 2.768 1.00 2.25 H new ATOM 0 HG23 VAL A 19 -8.750 0.962 2.156 1.00 2.25 H new ATOM 273 N ILE A 20 -8.553 3.352 -0.684 1.00 2.97 N ATOM 274 CA ILE A 20 -9.634 4.313 -0.771 1.00 3.74 C ATOM 275 C ILE A 20 -10.989 3.609 -0.792 1.00 4.23 C ATOM 276 O ILE A 20 -12.031 4.229 -0.584 1.00 4.90 O ATOM 277 CB ILE A 20 -9.471 5.206 -2.022 1.00 4.40 C ATOM 278 CG1 ILE A 20 -10.173 6.545 -1.812 1.00 4.89 C ATOM 279 CG2 ILE A 20 -10.005 4.506 -3.262 1.00 5.04 C ATOM 280 CD1 ILE A 20 -9.570 7.360 -0.691 1.00 4.52 C ATOM 0 H ILE A 20 -8.183 3.043 -1.583 1.00 2.97 H new ATOM 0 HA ILE A 20 -9.592 4.947 0.115 1.00 3.74 H new ATOM 0 HB ILE A 20 -8.408 5.393 -2.175 1.00 4.40 H new ATOM 0 HG12 ILE A 20 -10.129 7.121 -2.736 1.00 4.89 H new ATOM 0 HG13 ILE A 20 -11.227 6.367 -1.598 1.00 4.89 H new ATOM 0 HG21 ILE A 20 -9.879 5.155 -4.129 1.00 5.04 H new ATOM 0 HG22 ILE A 20 -9.456 3.578 -3.421 1.00 5.04 H new ATOM 0 HG23 ILE A 20 -11.063 4.283 -3.127 1.00 5.04 H new ATOM 0 HD11 ILE A 20 -10.113 8.300 -0.592 1.00 4.52 H new ATOM 0 HD12 ILE A 20 -9.638 6.801 0.242 1.00 4.52 H new ATOM 0 HD13 ILE A 20 -8.523 7.567 -0.914 1.00 4.52 H new ATOM 292 N TRP A 21 -10.967 2.299 -1.005 1.00 4.01 N ATOM 293 CA TRP A 21 -12.198 1.530 -1.136 1.00 4.67 C ATOM 294 C TRP A 21 -12.690 1.007 0.211 1.00 4.79 C ATOM 295 O TRP A 21 -13.194 -0.111 0.311 1.00 5.23 O ATOM 296 CB TRP A 21 -12.020 0.384 -2.141 1.00 4.71 C ATOM 297 CG TRP A 21 -10.678 -0.292 -2.111 1.00 3.93 C ATOM 298 CD1 TRP A 21 -9.625 -0.034 -2.941 1.00 3.66 C ATOM 299 CD2 TRP A 21 -10.250 -1.348 -1.239 1.00 3.59 C ATOM 300 NE1 TRP A 21 -8.571 -0.857 -2.637 1.00 3.10 N ATOM 301 CE2 TRP A 21 -8.930 -1.677 -1.599 1.00 3.02 C ATOM 302 CE3 TRP A 21 -10.851 -2.048 -0.189 1.00 4.01 C ATOM 303 CZ2 TRP A 21 -8.206 -2.676 -0.949 1.00 2.87 C ATOM 304 CZ3 TRP A 21 -10.132 -3.038 0.454 1.00 3.92 C ATOM 305 CH2 TRP A 21 -8.821 -3.344 0.071 1.00 3.36 C ATOM 0 H TRP A 21 -10.113 1.748 -1.090 1.00 4.01 H new ATOM 0 HA TRP A 21 -12.965 2.205 -1.517 1.00 4.67 H new ATOM 0 HB2 TRP A 21 -12.790 -0.364 -1.954 1.00 4.71 H new ATOM 0 HB3 TRP A 21 -12.191 0.773 -3.145 1.00 4.71 H new ATOM 0 HD1 TRP A 21 -9.623 0.710 -3.724 1.00 3.66 H new ATOM 0 HE1 TRP A 21 -7.666 -0.859 -3.107 1.00 3.10 H new ATOM 0 HE3 TRP A 21 -11.862 -1.819 0.115 1.00 4.01 H new ATOM 0 HZ2 TRP A 21 -7.194 -2.913 -1.242 1.00 2.87 H new ATOM 0 HZ3 TRP A 21 -10.589 -3.585 1.265 1.00 3.92 H new ATOM 0 HH2 TRP A 21 -8.285 -4.124 0.592 1.00 3.36 H new ATOM 316 N VAL A 22 -12.583 1.841 1.239 1.00 4.62 N ATOM 317 CA VAL A 22 -13.083 1.493 2.566 1.00 5.06 C ATOM 318 C VAL A 22 -14.510 1.990 2.739 1.00 5.88 C ATOM 319 O VAL A 22 -15.047 2.030 3.845 1.00 6.48 O ATOM 320 CB VAL A 22 -12.199 2.080 3.688 1.00 4.81 C ATOM 321 CG1 VAL A 22 -10.829 1.431 3.680 1.00 4.88 C ATOM 322 CG2 VAL A 22 -12.073 3.591 3.545 1.00 5.27 C ATOM 0 H VAL A 22 -12.154 2.765 1.180 1.00 4.62 H new ATOM 0 HA VAL A 22 -13.056 0.406 2.645 1.00 5.06 H new ATOM 0 HB VAL A 22 -12.678 1.867 4.644 1.00 4.81 H new ATOM 0 HG11 VAL A 22 -10.220 1.857 4.477 1.00 4.88 H new ATOM 0 HG12 VAL A 22 -10.934 0.358 3.838 1.00 4.88 H new ATOM 0 HG13 VAL A 22 -10.347 1.611 2.719 1.00 4.88 H new ATOM 0 HG21 VAL A 22 -11.446 3.981 4.347 1.00 5.27 H new ATOM 0 HG22 VAL A 22 -11.621 3.829 2.582 1.00 5.27 H new ATOM 0 HG23 VAL A 22 -13.062 4.046 3.604 1.00 5.27 H new ATOM 332 N ASN A 23 -15.117 2.346 1.626 1.00 6.10 N ATOM 333 CA ASN A 23 -16.459 2.903 1.620 1.00 6.97 C ATOM 334 C ASN A 23 -17.279 2.305 0.487 1.00 7.62 C ATOM 335 O ASN A 23 -16.813 2.241 -0.652 1.00 8.02 O ATOM 336 CB ASN A 23 -16.394 4.429 1.476 1.00 7.15 C ATOM 337 CG ASN A 23 -17.751 5.056 1.193 1.00 7.97 C ATOM 338 OD1 ASN A 23 -18.128 5.243 0.036 1.00 8.46 O ATOM 339 ND2 ASN A 23 -18.490 5.396 2.237 1.00 8.36 N ATOM 0 H ASN A 23 -14.697 2.259 0.700 1.00 6.10 H new ATOM 0 HA ASN A 23 -16.942 2.656 2.565 1.00 6.97 H new ATOM 0 HB2 ASN A 23 -15.985 4.858 2.391 1.00 7.15 H new ATOM 0 HB3 ASN A 23 -15.707 4.684 0.669 1.00 7.15 H new ATOM 0 HD21 ASN A 23 -19.403 5.828 2.096 1.00 8.36 H new ATOM 0 HD22 ASN A 23 -18.146 5.226 3.182 1.00 8.36 H new ATOM 346 N ARG A 24 -18.488 1.865 0.824 1.00 7.98 N ATOM 347 CA ARG A 24 -19.434 1.308 -0.141 1.00 8.80 C ATOM 348 C ARG A 24 -18.886 0.035 -0.787 1.00 9.37 C ATOM 349 O ARG A 24 -18.361 0.051 -1.906 1.00 9.72 O ATOM 350 CB ARG A 24 -19.801 2.349 -1.204 1.00 9.03 C ATOM 351 CG ARG A 24 -20.946 1.923 -2.107 1.00 9.01 C ATOM 352 CD ARG A 24 -21.396 3.066 -2.996 1.00 9.62 C ATOM 353 NE ARG A 24 -22.544 2.709 -3.826 1.00 10.09 N ATOM 354 CZ ARG A 24 -23.649 3.447 -3.919 1.00 10.84 C ATOM 355 NH1 ARG A 24 -23.771 4.551 -3.197 1.00 11.19 N ATOM 356 NH2 ARG A 24 -24.638 3.075 -4.719 1.00 11.42 N ATOM 0 H ARG A 24 -18.842 1.885 1.780 1.00 7.98 H new ATOM 0 HA ARG A 24 -20.342 1.038 0.399 1.00 8.80 H new ATOM 0 HB2 ARG A 24 -20.069 3.282 -0.709 1.00 9.03 H new ATOM 0 HB3 ARG A 24 -18.923 2.554 -1.817 1.00 9.03 H new ATOM 0 HG2 ARG A 24 -20.633 1.081 -2.724 1.00 9.01 H new ATOM 0 HG3 ARG A 24 -21.783 1.579 -1.500 1.00 9.01 H new ATOM 0 HD2 ARG A 24 -21.653 3.925 -2.376 1.00 9.62 H new ATOM 0 HD3 ARG A 24 -20.569 3.371 -3.637 1.00 9.62 H new ATOM 0 HE ARG A 24 -22.497 1.845 -4.365 1.00 10.09 H new ATOM 0 HH11 ARG A 24 -23.019 4.836 -2.570 1.00 11.19 H new ATOM 0 HH12 ARG A 24 -24.617 5.116 -3.268 1.00 11.19 H new ATOM 0 HH21 ARG A 24 -24.556 2.219 -5.268 1.00 11.42 H new ATOM 0 HH22 ARG A 24 -25.482 3.644 -4.786 1.00 11.42 H new ATOM 370 N ASN A 25 -18.997 -1.064 -0.058 1.00 9.67 N ATOM 371 CA ASN A 25 -18.543 -2.362 -0.534 1.00 10.46 C ATOM 372 C ASN A 25 -19.479 -3.452 -0.040 1.00 10.97 C ATOM 373 O ASN A 25 -19.493 -3.710 1.178 1.00 11.33 O ATOM 374 CB ASN A 25 -17.112 -2.648 -0.065 1.00 10.96 C ATOM 375 CG ASN A 25 -16.632 -4.031 -0.469 1.00 11.63 C ATOM 376 OD1 ASN A 25 -16.766 -4.998 0.284 1.00 11.89 O ATOM 377 ND2 ASN A 25 -16.070 -4.135 -1.661 1.00 12.10 N ATOM 378 OXT ASN A 25 -20.208 -4.033 -0.866 1.00 11.20 O ATOM 0 H ASN A 25 -19.403 -1.082 0.878 1.00 9.67 H new ATOM 0 HA ASN A 25 -18.549 -2.348 -1.624 1.00 10.46 H new ATOM 0 HB2 ASN A 25 -16.440 -1.898 -0.482 1.00 10.96 H new ATOM 0 HB3 ASN A 25 -17.063 -2.553 1.020 1.00 10.96 H new ATOM 0 HD21 ASN A 25 -15.729 -5.039 -1.987 1.00 12.10 H new ATOM 0 HD22 ASN A 25 -15.977 -3.311 -2.255 1.00 12.10 H new TER 385 ASN A 25