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+ 153:sc= 0.258 (180deg=0.0609) 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 134:sc= -0.186 (180deg=-0.913) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 179:sc= -1.18 (180deg=-1.19) USER MOD Single : A 13 ASN : amide:sc= 0.951 K(o=0.95,f=-1) USER MOD Single : A 16 HIS : no HD1:sc= -2.72 K(o=-2.7,f=-0.53) USER MOD Single : A 17 LYS NZ :NH3+ 143:sc= -1.5 (180deg=-3.46!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 25 ASN : amide:sc= -0.0651 X(o=-0.065,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.228 3.273 -6.367 1.00 2.47 N ATOM 2 CA CYS A 1 3.928 4.217 -5.471 1.00 1.93 C ATOM 3 C CYS A 1 5.428 4.153 -5.723 1.00 1.58 C ATOM 4 O CYS A 1 5.920 3.200 -6.328 1.00 1.55 O ATOM 5 CB CYS A 1 3.619 3.879 -4.012 1.00 1.88 C ATOM 6 SG CYS A 1 1.842 3.898 -3.613 1.00 1.92 S ATOM 0 H1 CYS A 1 2.336 2.972 -5.925 1.00 2.47 H new ATOM 0 H2 CYS A 1 3.025 3.740 -7.274 1.00 2.47 H new ATOM 0 H3 CYS A 1 3.830 2.441 -6.533 1.00 2.47 H new ATOM 0 HA CYS A 1 3.580 5.230 -5.676 1.00 1.93 H new ATOM 0 HB2 CYS A 1 4.022 2.892 -3.784 1.00 1.88 H new ATOM 0 HB3 CYS A 1 4.134 4.591 -3.367 1.00 1.88 H new ATOM 13 N SER A 2 6.147 5.169 -5.271 1.00 1.47 N ATOM 14 CA SER A 2 7.582 5.245 -5.485 1.00 1.23 C ATOM 15 C SER A 2 8.335 4.684 -4.282 1.00 0.96 C ATOM 16 O SER A 2 8.499 5.360 -3.266 1.00 1.05 O ATOM 17 CB SER A 2 7.997 6.695 -5.745 1.00 1.47 C ATOM 18 OG SER A 2 7.206 7.273 -6.776 1.00 1.60 O ATOM 0 H SER A 2 5.757 5.955 -4.751 1.00 1.47 H new ATOM 0 HA SER A 2 7.836 4.644 -6.358 1.00 1.23 H new ATOM 0 HB2 SER A 2 7.891 7.277 -4.830 1.00 1.47 H new ATOM 0 HB3 SER A 2 9.050 6.731 -6.025 1.00 1.47 H new ATOM 0 HG SER A 2 7.488 8.200 -6.924 1.00 1.60 H new ATOM 24 N CYS A 3 8.764 3.436 -4.389 1.00 0.70 N ATOM 25 CA CYS A 3 9.504 2.793 -3.313 1.00 0.48 C ATOM 26 C CYS A 3 11.001 2.954 -3.534 1.00 0.65 C ATOM 27 O CYS A 3 11.597 2.245 -4.344 1.00 0.87 O ATOM 28 CB CYS A 3 9.155 1.306 -3.216 1.00 0.61 C ATOM 29 SG CYS A 3 7.744 0.793 -4.251 1.00 0.95 S ATOM 0 H CYS A 3 8.613 2.848 -5.209 1.00 0.70 H new ATOM 0 HA CYS A 3 9.222 3.276 -2.377 1.00 0.48 H new ATOM 0 HB2 CYS A 3 10.030 0.721 -3.500 1.00 0.61 H new ATOM 0 HB3 CYS A 3 8.934 1.064 -2.176 1.00 0.61 H new ATOM 34 N THR A 4 11.600 3.896 -2.829 1.00 0.95 N ATOM 35 CA THR A 4 13.025 4.137 -2.934 1.00 1.37 C ATOM 36 C THR A 4 13.738 3.449 -1.779 1.00 1.34 C ATOM 37 O THR A 4 13.567 3.836 -0.622 1.00 1.80 O ATOM 38 CB THR A 4 13.343 5.636 -2.919 1.00 1.87 C ATOM 39 OG1 THR A 4 12.443 6.339 -3.792 1.00 2.23 O ATOM 40 CG2 THR A 4 14.779 5.893 -3.351 1.00 1.90 C ATOM 0 H THR A 4 11.117 4.510 -2.173 1.00 0.95 H new ATOM 0 HA THR A 4 13.372 3.731 -3.884 1.00 1.37 H new ATOM 0 HB THR A 4 13.218 5.999 -1.899 1.00 1.87 H new ATOM 0 HG1 THR A 4 12.652 7.296 -3.775 1.00 2.23 H new ATOM 0 HG21 THR A 4 14.979 6.964 -3.332 1.00 1.90 H new ATOM 0 HG22 THR A 4 15.461 5.384 -2.669 1.00 1.90 H new ATOM 0 HG23 THR A 4 14.928 5.514 -4.362 1.00 1.90 H new ATOM 48 N ASP A 5 14.488 2.399 -2.109 1.00 1.13 N ATOM 49 CA ASP A 5 15.171 1.547 -1.125 1.00 1.23 C ATOM 50 C ASP A 5 14.171 0.636 -0.407 1.00 1.01 C ATOM 51 O ASP A 5 14.513 -0.470 0.021 1.00 1.21 O ATOM 52 CB ASP A 5 15.973 2.383 -0.117 1.00 1.49 C ATOM 53 CG ASP A 5 16.745 1.529 0.866 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.881 1.120 0.543 1.00 2.82 O ATOM 55 OD2 ASP A 5 16.218 1.260 1.968 1.00 2.06 O ATOM 0 H ASP A 5 14.643 2.109 -3.075 1.00 1.13 H new ATOM 0 HA ASP A 5 15.878 0.918 -1.666 1.00 1.23 H new ATOM 0 HB2 ASP A 5 16.668 3.027 -0.656 1.00 1.49 H new ATOM 0 HB3 ASP A 5 15.293 3.035 0.431 1.00 1.49 H new ATOM 60 N MET A 6 12.934 1.114 -0.298 1.00 0.76 N ATOM 61 CA MET A 6 11.834 0.361 0.279 1.00 0.60 C ATOM 62 C MET A 6 11.650 -0.952 -0.471 1.00 0.63 C ATOM 63 O MET A 6 11.435 -0.952 -1.683 1.00 0.75 O ATOM 64 CB MET A 6 10.562 1.193 0.183 1.00 0.50 C ATOM 65 CG MET A 6 9.495 0.802 1.175 1.00 0.42 C ATOM 66 SD MET A 6 9.871 1.352 2.846 1.00 1.06 S ATOM 67 CE MET A 6 9.747 3.124 2.631 1.00 0.98 C ATOM 0 H MET A 6 12.669 2.047 -0.613 1.00 0.76 H new ATOM 0 HA MET A 6 12.052 0.139 1.324 1.00 0.60 H new ATOM 0 HB2 MET A 6 10.815 2.243 0.332 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.157 1.103 -0.825 1.00 0.50 H new ATOM 0 HG2 MET A 6 8.541 1.226 0.863 1.00 0.42 H new ATOM 0 HG3 MET A 6 9.379 -0.282 1.170 1.00 0.42 H new ATOM 0 HE1 MET A 6 9.164 3.550 3.448 1.00 0.98 H new ATOM 0 HE2 MET A 6 10.745 3.561 2.632 1.00 0.98 H new ATOM 0 HE3 MET A 6 9.256 3.342 1.683 1.00 0.98 H new ATOM 77 N SER A 7 11.717 -2.058 0.251 1.00 0.69 N ATOM 78 CA SER A 7 11.760 -3.370 -0.368 1.00 0.85 C ATOM 79 C SER A 7 10.371 -3.990 -0.499 1.00 0.85 C ATOM 80 O SER A 7 9.786 -4.427 0.489 1.00 1.44 O ATOM 81 CB SER A 7 12.682 -4.287 0.436 1.00 1.10 C ATOM 82 OG SER A 7 13.962 -3.693 0.587 1.00 1.67 O ATOM 0 H SER A 7 11.743 -2.072 1.271 1.00 0.69 H new ATOM 0 HA SER A 7 12.152 -3.251 -1.378 1.00 0.85 H new ATOM 0 HB2 SER A 7 12.247 -4.482 1.416 1.00 1.10 H new ATOM 0 HB3 SER A 7 12.778 -5.249 -0.067 1.00 1.10 H new ATOM 0 HG SER A 7 14.541 -4.290 1.105 1.00 1.67 H new ATOM 88 N ASP A 8 9.869 -3.963 -1.737 1.00 0.60 N ATOM 89 CA ASP A 8 8.639 -4.651 -2.184 1.00 0.55 C ATOM 90 C ASP A 8 7.504 -4.618 -1.169 1.00 0.60 C ATOM 91 O ASP A 8 6.608 -3.778 -1.246 1.00 0.62 O ATOM 92 CB ASP A 8 8.936 -6.109 -2.560 1.00 0.76 C ATOM 93 CG ASP A 8 9.675 -6.244 -3.876 1.00 1.29 C ATOM 94 OD1 ASP A 8 9.012 -6.325 -4.931 1.00 1.84 O ATOM 95 OD2 ASP A 8 10.924 -6.255 -3.868 1.00 1.94 O ATOM 0 H ASP A 8 10.320 -3.443 -2.490 1.00 0.60 H new ATOM 0 HA ASP A 8 8.301 -4.093 -3.057 1.00 0.55 H new ATOM 0 HB2 ASP A 8 9.528 -6.569 -1.769 1.00 0.76 H new ATOM 0 HB3 ASP A 8 7.998 -6.661 -2.618 1.00 0.76 H new ATOM 100 N LEU A 9 7.564 -5.543 -0.227 1.00 0.76 N ATOM 101 CA LEU A 9 6.519 -5.728 0.772 1.00 0.92 C ATOM 102 C LEU A 9 6.274 -4.441 1.549 1.00 0.88 C ATOM 103 O LEU A 9 5.129 -4.020 1.727 1.00 0.95 O ATOM 104 CB LEU A 9 6.907 -6.851 1.735 1.00 1.14 C ATOM 105 CG LEU A 9 5.889 -7.150 2.837 1.00 1.35 C ATOM 106 CD1 LEU A 9 4.585 -7.657 2.243 1.00 1.44 C ATOM 107 CD2 LEU A 9 6.458 -8.161 3.818 1.00 1.55 C ATOM 0 H LEU A 9 8.344 -6.193 -0.131 1.00 0.76 H new ATOM 0 HA LEU A 9 5.598 -5.998 0.255 1.00 0.92 H new ATOM 0 HB2 LEU A 9 7.071 -7.761 1.158 1.00 1.14 H new ATOM 0 HB3 LEU A 9 7.858 -6.594 2.202 1.00 1.14 H new ATOM 0 HG LEU A 9 5.679 -6.224 3.373 1.00 1.35 H new ATOM 0 HD11 LEU A 9 3.876 -7.863 3.045 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.170 -6.900 1.577 1.00 1.44 H new ATOM 0 HD13 LEU A 9 4.773 -8.572 1.681 1.00 1.44 H new ATOM 0 HD21 LEU A 9 5.724 -8.365 4.597 1.00 1.55 H new ATOM 0 HD22 LEU A 9 6.695 -9.086 3.291 1.00 1.55 H new ATOM 0 HD23 LEU A 9 7.365 -7.759 4.270 1.00 1.55 H new ATOM 119 N GLU A 10 7.353 -3.811 1.988 1.00 0.80 N ATOM 120 CA GLU A 10 7.251 -2.586 2.765 1.00 0.76 C ATOM 121 C GLU A 10 6.658 -1.464 1.914 1.00 0.66 C ATOM 122 O GLU A 10 5.973 -0.572 2.424 1.00 0.73 O ATOM 123 CB GLU A 10 8.622 -2.177 3.303 1.00 0.75 C ATOM 124 CG GLU A 10 8.547 -1.220 4.482 1.00 0.98 C ATOM 125 CD GLU A 10 7.734 -1.771 5.638 1.00 1.70 C ATOM 126 OE1 GLU A 10 6.496 -1.614 5.629 1.00 2.65 O ATOM 127 OE2 GLU A 10 8.330 -2.352 6.570 1.00 1.71 O ATOM 0 H GLU A 10 8.308 -4.127 1.820 1.00 0.80 H new ATOM 0 HA GLU A 10 6.588 -2.769 3.611 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.167 -3.071 3.605 1.00 0.75 H new ATOM 0 HB3 GLU A 10 9.194 -1.710 2.501 1.00 0.75 H new ATOM 0 HG2 GLU A 10 9.556 -0.997 4.828 1.00 0.98 H new ATOM 0 HG3 GLU A 10 8.108 -0.278 4.152 1.00 0.98 H new ATOM 134 N CYS A 11 6.903 -1.526 0.607 1.00 0.55 N ATOM 135 CA CYS A 11 6.351 -0.541 -0.311 1.00 0.51 C ATOM 136 C CYS A 11 4.840 -0.651 -0.340 1.00 0.68 C ATOM 137 O CYS A 11 4.144 0.347 -0.201 1.00 0.77 O ATOM 138 CB CYS A 11 6.905 -0.705 -1.728 1.00 0.44 C ATOM 139 SG CYS A 11 6.239 0.506 -2.921 1.00 0.55 S ATOM 0 H CYS A 11 7.477 -2.244 0.165 1.00 0.55 H new ATOM 0 HA CYS A 11 6.645 0.444 0.050 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.991 -0.612 -1.697 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.681 -1.711 -2.082 1.00 0.44 H new ATOM 144 N MET A 12 4.336 -1.870 -0.490 1.00 0.78 N ATOM 145 CA MET A 12 2.895 -2.096 -0.536 1.00 0.98 C ATOM 146 C MET A 12 2.231 -1.606 0.740 1.00 1.07 C ATOM 147 O MET A 12 1.118 -1.095 0.703 1.00 1.23 O ATOM 148 CB MET A 12 2.582 -3.576 -0.769 1.00 1.11 C ATOM 149 CG MET A 12 3.097 -4.099 -2.101 1.00 1.09 C ATOM 150 SD MET A 12 2.507 -5.763 -2.478 1.00 1.28 S ATOM 151 CE MET A 12 3.204 -6.695 -1.117 1.00 1.27 C ATOM 0 H MET A 12 4.900 -2.715 -0.582 1.00 0.78 H new ATOM 0 HA MET A 12 2.492 -1.526 -1.373 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.020 -4.164 0.038 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.503 -3.724 -0.722 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.788 -3.421 -2.896 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.187 -4.100 -2.088 1.00 1.09 H new ATOM 0 HE1 MET A 12 2.910 -7.741 -1.204 1.00 1.27 H new ATOM 0 HE2 MET A 12 4.291 -6.621 -1.144 1.00 1.27 H new ATOM 0 HE3 MET A 12 2.836 -6.292 -0.174 1.00 1.27 H new ATOM 161 N ASN A 13 2.930 -1.735 1.861 1.00 0.99 N ATOM 162 CA ASN A 13 2.416 -1.257 3.141 1.00 1.06 C ATOM 163 C ASN A 13 2.143 0.249 3.103 1.00 1.03 C ATOM 164 O ASN A 13 1.002 0.680 3.290 1.00 1.18 O ATOM 165 CB ASN A 13 3.385 -1.582 4.282 1.00 1.05 C ATOM 166 CG ASN A 13 3.425 -3.061 4.629 1.00 1.18 C ATOM 167 OD1 ASN A 13 2.432 -3.778 4.491 1.00 1.35 O ATOM 168 ND2 ASN A 13 4.573 -3.525 5.098 1.00 1.27 N ATOM 0 H ASN A 13 3.853 -2.166 1.911 1.00 0.99 H new ATOM 0 HA ASN A 13 1.475 -1.775 3.324 1.00 1.06 H new ATOM 0 HB2 ASN A 13 4.386 -1.253 4.005 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.097 -1.015 5.167 1.00 1.05 H new ATOM 0 HD21 ASN A 13 4.657 -4.507 5.359 1.00 1.27 H new ATOM 0 HD22 ASN A 13 5.373 -2.900 5.198 1.00 1.27 H new ATOM 175 N PHE A 14 3.169 1.053 2.830 1.00 0.87 N ATOM 176 CA PHE A 14 2.997 2.506 2.832 1.00 0.88 C ATOM 177 C PHE A 14 2.259 2.964 1.571 1.00 0.96 C ATOM 178 O PHE A 14 1.799 4.100 1.482 1.00 1.07 O ATOM 179 CB PHE A 14 4.349 3.235 2.975 1.00 0.76 C ATOM 180 CG PHE A 14 5.097 3.470 1.688 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.992 2.533 1.201 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.917 4.649 0.977 1.00 0.82 C ATOM 183 CE1 PHE A 14 6.681 2.760 0.026 1.00 0.93 C ATOM 184 CE2 PHE A 14 5.606 4.881 -0.198 1.00 0.92 C ATOM 185 CZ PHE A 14 6.491 3.935 -0.673 1.00 0.94 C ATOM 0 H PHE A 14 4.111 0.732 2.608 1.00 0.87 H new ATOM 0 HA PHE A 14 2.391 2.768 3.699 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.174 4.198 3.455 1.00 0.76 H new ATOM 0 HB3 PHE A 14 4.985 2.656 3.645 1.00 0.76 H new ATOM 0 HD1 PHE A 14 6.153 1.615 1.746 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.229 5.395 1.347 1.00 0.82 H new ATOM 0 HE1 PHE A 14 7.370 2.017 -0.347 1.00 0.93 H new ATOM 0 HE2 PHE A 14 5.452 5.800 -0.743 1.00 0.92 H new ATOM 0 HZ PHE A 14 7.034 4.113 -1.590 1.00 0.94 H new ATOM 195 N CYS A 15 2.150 2.070 0.596 1.00 0.97 N ATOM 196 CA CYS A 15 1.454 2.375 -0.647 1.00 1.10 C ATOM 197 C CYS A 15 -0.051 2.166 -0.508 1.00 1.28 C ATOM 198 O CYS A 15 -0.843 3.034 -0.880 1.00 1.46 O ATOM 199 CB CYS A 15 1.996 1.503 -1.782 1.00 1.03 C ATOM 200 SG CYS A 15 1.363 1.937 -3.434 1.00 1.21 S ATOM 0 H CYS A 15 2.535 1.127 0.643 1.00 0.97 H new ATOM 0 HA CYS A 15 1.631 3.425 -0.879 1.00 1.10 H new ATOM 0 HB2 CYS A 15 3.083 1.576 -1.792 1.00 1.03 H new ATOM 0 HB3 CYS A 15 1.749 0.462 -1.574 1.00 1.03 H new ATOM 205 N HIS A 16 -0.451 1.015 0.033 1.00 1.30 N ATOM 206 CA HIS A 16 -1.864 0.667 0.094 1.00 1.50 C ATOM 207 C HIS A 16 -2.583 1.509 1.147 1.00 1.52 C ATOM 208 O HIS A 16 -3.784 1.747 1.042 1.00 1.95 O ATOM 209 CB HIS A 16 -2.052 -0.851 0.330 1.00 1.62 C ATOM 210 CG HIS A 16 -2.038 -1.312 1.762 1.00 1.96 C ATOM 211 ND1 HIS A 16 -3.159 -1.775 2.416 1.00 2.72 N ATOM 212 CD2 HIS A 16 -1.023 -1.428 2.645 1.00 2.07 C ATOM 213 CE1 HIS A 16 -2.833 -2.150 3.637 1.00 3.13 C ATOM 214 NE2 HIS A 16 -1.541 -1.950 3.804 1.00 2.81 N ATOM 0 H HIS A 16 0.178 0.317 0.430 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.319 0.897 -0.869 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -3.000 -1.151 -0.116 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -1.265 -1.380 -0.207 1.00 1.62 H new ATOM 0 HD2 HIS A 16 0.008 -1.159 2.471 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -3.510 -2.553 4.376 1.00 3.13 H new ATOM 0 HE2 HIS A 16 -1.013 -2.150 4.654 1.00 2.81 H new ATOM 223 N LYS A 17 -1.829 1.965 2.155 1.00 1.18 N ATOM 224 CA LYS A 17 -2.340 2.902 3.171 1.00 1.27 C ATOM 225 C LYS A 17 -3.663 2.448 3.786 1.00 0.84 C ATOM 226 O LYS A 17 -4.497 3.281 4.149 1.00 1.14 O ATOM 227 CB LYS A 17 -2.509 4.300 2.567 1.00 2.11 C ATOM 228 CG LYS A 17 -1.196 5.003 2.278 1.00 1.97 C ATOM 229 CD LYS A 17 -0.395 5.277 3.547 1.00 2.57 C ATOM 230 CE LYS A 17 -0.919 6.481 4.328 1.00 2.79 C ATOM 231 NZ LYS A 17 -2.245 6.231 4.956 1.00 2.64 N ATOM 0 H LYS A 17 -0.854 1.699 2.292 1.00 1.18 H new ATOM 0 HA LYS A 17 -1.600 2.926 3.971 1.00 1.27 H new ATOM 0 HB2 LYS A 17 -3.079 4.220 1.641 1.00 2.11 H new ATOM 0 HB3 LYS A 17 -3.096 4.913 3.251 1.00 2.11 H new ATOM 0 HG2 LYS A 17 -0.601 4.392 1.600 1.00 1.97 H new ATOM 0 HG3 LYS A 17 -1.395 5.945 1.766 1.00 1.97 H new ATOM 0 HD2 LYS A 17 -0.423 4.395 4.186 1.00 2.57 H new ATOM 0 HD3 LYS A 17 0.649 5.447 3.283 1.00 2.57 H new ATOM 0 HE2 LYS A 17 -0.200 6.746 5.103 1.00 2.79 H new ATOM 0 HE3 LYS A 17 -0.996 7.337 3.658 1.00 2.79 H new ATOM 0 HZ1 LYS A 17 -2.283 6.699 5.884 1.00 2.64 H new ATOM 0 HZ2 LYS A 17 -2.996 6.611 4.345 1.00 2.64 H new ATOM 0 HZ3 LYS A 17 -2.384 5.208 5.078 1.00 2.64 H new ATOM 245 N ASP A 18 -3.846 1.132 3.892 1.00 1.10 N ATOM 246 CA ASP A 18 -5.033 0.541 4.515 1.00 1.96 C ATOM 247 C ASP A 18 -6.301 0.909 3.767 1.00 2.03 C ATOM 248 O ASP A 18 -7.404 0.650 4.243 1.00 2.94 O ATOM 249 CB ASP A 18 -5.157 0.987 5.969 1.00 2.80 C ATOM 250 CG ASP A 18 -3.946 0.629 6.801 1.00 3.11 C ATOM 251 OD1 ASP A 18 -3.897 -0.497 7.333 1.00 3.55 O ATOM 252 OD2 ASP A 18 -3.036 1.476 6.932 1.00 3.15 O ATOM 0 H ASP A 18 -3.176 0.444 3.549 1.00 1.10 H new ATOM 0 HA ASP A 18 -4.910 -0.541 4.475 1.00 1.96 H new ATOM 0 HB2 ASP A 18 -5.307 2.066 6.001 1.00 2.80 H new ATOM 0 HB3 ASP A 18 -6.042 0.529 6.410 1.00 2.80 H new ATOM 257 N VAL A 19 -6.132 1.493 2.587 1.00 1.43 N ATOM 258 CA VAL A 19 -7.244 2.003 1.802 1.00 1.88 C ATOM 259 C VAL A 19 -8.110 2.926 2.661 1.00 2.46 C ATOM 260 O VAL A 19 -9.334 2.819 2.729 1.00 2.76 O ATOM 261 CB VAL A 19 -8.066 0.851 1.178 1.00 2.19 C ATOM 262 CG1 VAL A 19 -9.191 1.383 0.309 1.00 2.79 C ATOM 263 CG2 VAL A 19 -7.159 -0.038 0.345 1.00 2.25 C ATOM 0 H VAL A 19 -5.220 1.625 2.150 1.00 1.43 H new ATOM 0 HA VAL A 19 -6.849 2.588 0.972 1.00 1.88 H new ATOM 0 HB VAL A 19 -8.505 0.273 1.991 1.00 2.19 H new ATOM 0 HG11 VAL A 19 -9.749 0.548 -0.115 1.00 2.79 H new ATOM 0 HG12 VAL A 19 -9.859 1.997 0.914 1.00 2.79 H new ATOM 0 HG13 VAL A 19 -8.774 1.987 -0.497 1.00 2.79 H new ATOM 0 HG21 VAL A 19 -7.744 -0.847 -0.092 1.00 2.25 H new ATOM 0 HG22 VAL A 19 -6.704 0.551 -0.451 1.00 2.25 H new ATOM 0 HG23 VAL A 19 -6.377 -0.457 0.979 1.00 2.25 H new ATOM 273 N ILE A 20 -7.433 3.834 3.337 1.00 2.97 N ATOM 274 CA ILE A 20 -8.099 4.867 4.116 1.00 3.74 C ATOM 275 C ILE A 20 -8.579 5.967 3.174 1.00 4.23 C ATOM 276 O ILE A 20 -9.405 6.808 3.524 1.00 4.90 O ATOM 277 CB ILE A 20 -7.158 5.450 5.193 1.00 4.40 C ATOM 278 CG1 ILE A 20 -7.935 6.347 6.159 1.00 4.89 C ATOM 279 CG2 ILE A 20 -6.018 6.222 4.550 1.00 5.04 C ATOM 280 CD1 ILE A 20 -9.025 5.622 6.922 1.00 4.52 C ATOM 0 H ILE A 20 -6.414 3.879 3.364 1.00 2.97 H new ATOM 0 HA ILE A 20 -8.952 4.426 4.632 1.00 3.74 H new ATOM 0 HB ILE A 20 -6.734 4.621 5.759 1.00 4.40 H new ATOM 0 HG12 ILE A 20 -7.238 6.789 6.871 1.00 4.89 H new ATOM 0 HG13 ILE A 20 -8.381 7.169 5.599 1.00 4.89 H new ATOM 0 HG21 ILE A 20 -5.367 6.624 5.327 1.00 5.04 H new ATOM 0 HG22 ILE A 20 -5.445 5.555 3.906 1.00 5.04 H new ATOM 0 HG23 ILE A 20 -6.423 7.041 3.956 1.00 5.04 H new ATOM 0 HD11 ILE A 20 -9.532 6.322 7.586 1.00 4.52 H new ATOM 0 HD12 ILE A 20 -9.745 5.204 6.219 1.00 4.52 H new ATOM 0 HD13 ILE A 20 -8.584 4.818 7.511 1.00 4.52 H new ATOM 292 N TRP A 21 -8.079 5.905 1.947 1.00 4.01 N ATOM 293 CA TRP A 21 -8.388 6.889 0.920 1.00 4.67 C ATOM 294 C TRP A 21 -9.686 6.561 0.200 1.00 4.79 C ATOM 295 O TRP A 21 -9.887 6.937 -0.952 1.00 5.23 O ATOM 296 CB TRP A 21 -7.233 6.981 -0.076 1.00 4.71 C ATOM 297 CG TRP A 21 -6.532 5.672 -0.344 1.00 3.93 C ATOM 298 CD1 TRP A 21 -5.374 5.236 0.237 1.00 3.66 C ATOM 299 CD2 TRP A 21 -6.925 4.640 -1.262 1.00 3.59 C ATOM 300 NE1 TRP A 21 -5.027 4.004 -0.259 1.00 3.10 N ATOM 301 CE2 TRP A 21 -5.959 3.618 -1.182 1.00 3.02 C ATOM 302 CE3 TRP A 21 -7.996 4.478 -2.143 1.00 4.01 C ATOM 303 CZ2 TRP A 21 -6.033 2.458 -1.946 1.00 2.87 C ATOM 304 CZ3 TRP A 21 -8.069 3.325 -2.901 1.00 3.92 C ATOM 305 CH2 TRP A 21 -7.091 2.329 -2.800 1.00 3.36 C ATOM 0 H TRP A 21 -7.446 5.168 1.636 1.00 4.01 H new ATOM 0 HA TRP A 21 -8.521 7.855 1.408 1.00 4.67 H new ATOM 0 HB2 TRP A 21 -7.613 7.375 -1.019 1.00 4.71 H new ATOM 0 HB3 TRP A 21 -6.504 7.699 0.298 1.00 4.71 H new ATOM 0 HD1 TRP A 21 -4.812 5.783 0.980 1.00 3.66 H new ATOM 0 HE1 TRP A 21 -4.207 3.464 0.016 1.00 3.10 H new ATOM 0 HE3 TRP A 21 -8.755 5.241 -2.231 1.00 4.01 H new ATOM 0 HZ2 TRP A 21 -5.281 1.687 -1.867 1.00 2.87 H new ATOM 0 HZ3 TRP A 21 -8.895 3.190 -3.583 1.00 3.92 H new ATOM 0 HH2 TRP A 21 -7.175 1.441 -3.409 1.00 3.36 H new ATOM 316 N VAL A 22 -10.569 5.888 0.903 1.00 4.62 N ATOM 317 CA VAL A 22 -11.871 5.529 0.370 1.00 5.06 C ATOM 318 C VAL A 22 -12.920 6.496 0.912 1.00 5.88 C ATOM 319 O VAL A 22 -14.122 6.371 0.677 1.00 6.48 O ATOM 320 CB VAL A 22 -12.211 4.069 0.737 1.00 4.81 C ATOM 321 CG1 VAL A 22 -12.324 3.918 2.244 1.00 4.88 C ATOM 322 CG2 VAL A 22 -13.472 3.594 0.032 1.00 5.27 C ATOM 0 H VAL A 22 -10.408 5.573 1.860 1.00 4.62 H new ATOM 0 HA VAL A 22 -11.859 5.603 -0.717 1.00 5.06 H new ATOM 0 HB VAL A 22 -11.397 3.432 0.390 1.00 4.81 H new ATOM 0 HG11 VAL A 22 -12.564 2.883 2.489 1.00 4.88 H new ATOM 0 HG12 VAL A 22 -11.377 4.191 2.709 1.00 4.88 H new ATOM 0 HG13 VAL A 22 -13.113 4.572 2.617 1.00 4.88 H new ATOM 0 HG21 VAL A 22 -13.680 2.562 0.315 1.00 5.27 H new ATOM 0 HG22 VAL A 22 -14.311 4.226 0.322 1.00 5.27 H new ATOM 0 HG23 VAL A 22 -13.330 3.653 -1.047 1.00 5.27 H new ATOM 332 N ASN A 23 -12.424 7.485 1.619 1.00 6.10 N ATOM 333 CA ASN A 23 -13.263 8.513 2.215 1.00 6.97 C ATOM 334 C ASN A 23 -12.861 9.871 1.667 1.00 7.62 C ATOM 335 O ASN A 23 -11.726 10.311 1.850 1.00 8.02 O ATOM 336 CB ASN A 23 -13.145 8.484 3.745 1.00 7.15 C ATOM 337 CG ASN A 23 -13.764 9.699 4.415 1.00 7.97 C ATOM 338 OD1 ASN A 23 -13.078 10.685 4.692 1.00 8.46 O ATOM 339 ND2 ASN A 23 -15.060 9.647 4.676 1.00 8.36 N ATOM 0 H ASN A 23 -11.427 7.604 1.800 1.00 6.10 H new ATOM 0 HA ASN A 23 -14.305 8.322 1.958 1.00 6.97 H new ATOM 0 HB2 ASN A 23 -13.628 7.583 4.123 1.00 7.15 H new ATOM 0 HB3 ASN A 23 -12.092 8.422 4.021 1.00 7.15 H new ATOM 0 HD21 ASN A 23 -15.523 10.440 5.121 1.00 8.36 H new ATOM 0 HD22 ASN A 23 -15.596 8.814 4.433 1.00 8.36 H new ATOM 346 N ARG A 24 -13.783 10.520 0.977 1.00 7.98 N ATOM 347 CA ARG A 24 -13.499 11.790 0.333 1.00 8.80 C ATOM 348 C ARG A 24 -14.795 12.518 0.022 1.00 9.37 C ATOM 349 O ARG A 24 -15.882 11.966 0.200 1.00 9.72 O ATOM 350 CB ARG A 24 -12.712 11.570 -0.961 1.00 9.03 C ATOM 351 CG ARG A 24 -13.490 10.798 -2.019 1.00 9.01 C ATOM 352 CD ARG A 24 -12.654 10.547 -3.260 1.00 9.62 C ATOM 353 NE ARG A 24 -11.534 9.644 -2.993 1.00 10.09 N ATOM 354 CZ ARG A 24 -11.105 8.720 -3.851 1.00 10.84 C ATOM 355 NH1 ARG A 24 -11.716 8.557 -5.018 1.00 11.19 N ATOM 356 NH2 ARG A 24 -10.083 7.940 -3.532 1.00 11.42 N ATOM 0 H ARG A 24 -14.738 10.186 0.848 1.00 7.98 H new ATOM 0 HA ARG A 24 -12.899 12.395 1.013 1.00 8.80 H new ATOM 0 HB2 ARG A 24 -12.421 12.538 -1.369 1.00 9.03 H new ATOM 0 HB3 ARG A 24 -11.793 11.031 -0.731 1.00 9.03 H new ATOM 0 HG2 ARG A 24 -13.821 9.846 -1.605 1.00 9.01 H new ATOM 0 HG3 ARG A 24 -14.386 11.356 -2.291 1.00 9.01 H new ATOM 0 HD2 ARG A 24 -13.284 10.122 -4.042 1.00 9.62 H new ATOM 0 HD3 ARG A 24 -12.273 11.496 -3.638 1.00 9.62 H new ATOM 0 HE ARG A 24 -11.054 9.727 -2.097 1.00 10.09 H new ATOM 0 HH11 ARG A 24 -12.517 9.140 -5.260 1.00 11.19 H new ATOM 0 HH12 ARG A 24 -11.385 7.848 -5.673 1.00 11.19 H new ATOM 0 HH21 ARG A 24 -9.623 8.046 -2.628 1.00 11.42 H new ATOM 0 HH22 ARG A 24 -9.756 7.233 -4.191 1.00 11.42 H new ATOM 370 N ASN A 25 -14.668 13.744 -0.457 1.00 9.67 N ATOM 371 CA ASN A 25 -15.817 14.551 -0.840 1.00 10.46 C ATOM 372 C ASN A 25 -15.384 15.571 -1.875 1.00 10.97 C ATOM 373 O ASN A 25 -16.212 16.415 -2.274 1.00 11.33 O ATOM 374 CB ASN A 25 -16.422 15.257 0.382 1.00 10.96 C ATOM 375 CG ASN A 25 -15.504 16.315 0.967 1.00 11.63 C ATOM 376 OD1 ASN A 25 -14.650 16.020 1.803 1.00 11.89 O ATOM 377 ND2 ASN A 25 -15.682 17.557 0.546 1.00 12.10 N ATOM 378 OXT ASN A 25 -14.202 15.526 -2.284 1.00 11.20 O ATOM 0 H ASN A 25 -13.770 14.208 -0.591 1.00 9.67 H new ATOM 0 HA ASN A 25 -16.583 13.901 -1.263 1.00 10.46 H new ATOM 0 HB2 ASN A 25 -17.367 15.720 0.097 1.00 10.96 H new ATOM 0 HB3 ASN A 25 -16.649 14.516 1.148 1.00 10.96 H new ATOM 0 HD21 ASN A 25 -15.101 18.309 0.916 1.00 12.10 H new ATOM 0 HD22 ASN A 25 -16.400 17.762 -0.148 1.00 12.10 H new TER 385 ASN A 25