USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 ASP N :NH3+ -160:sc= 1.2 (180deg=1.05) USER MOD Single : A 2 HIS : no HD1:sc=-0.00247 X(o=-0.0025,f=-0.27) USER MOD Single : A 7 ASN : amide:sc= -0.679 X(o=-0.68,f=-0.5) USER MOD Single : A 9 SER OG : rot 130:sc= 0.655 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -39:sc= 1.52 USER MOD Single : A 24 ASN : amide:sc= -2.25 K(o=-2.2,f=-11!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.21 USER MOD Single : A 32 SER OG : rot 180:sc= -0.0617 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.499 5.843 1.003 1.00 0.00 N ATOM 2 CA ASP A 1 -11.054 5.958 0.651 1.00 0.00 C ATOM 3 C ASP A 1 -10.221 6.220 1.908 1.00 0.00 C ATOM 4 O ASP A 1 -10.612 6.973 2.777 1.00 0.00 O ATOM 5 CB ASP A 1 -10.973 7.151 -0.301 1.00 0.00 C ATOM 6 CG ASP A 1 -11.321 8.434 0.457 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.354 8.452 1.105 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.549 9.375 0.377 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.003 5.344 0.242 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.599 5.311 1.891 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.904 6.793 1.121 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.666 5.046 0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.971 7.226 -0.723 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.660 7.011 -1.135 1.00 0.00 H new ATOM 15 N HIS A 2 -9.075 5.605 2.008 1.00 0.00 N ATOM 16 CA HIS A 2 -8.219 5.822 3.208 1.00 0.00 C ATOM 17 C HIS A 2 -6.849 6.363 2.789 1.00 0.00 C ATOM 18 O HIS A 2 -6.047 6.749 3.616 1.00 0.00 O ATOM 19 CB HIS A 2 -8.077 4.444 3.853 1.00 0.00 C ATOM 20 CG HIS A 2 -9.099 4.294 4.947 1.00 0.00 C ATOM 21 ND1 HIS A 2 -8.768 4.406 6.289 1.00 0.00 N ATOM 22 CD2 HIS A 2 -10.446 4.034 4.913 1.00 0.00 C ATOM 23 CE1 HIS A 2 -9.894 4.217 7.000 1.00 0.00 C ATOM 24 NE2 HIS A 2 -10.947 3.986 6.210 1.00 0.00 N ATOM 0 H HIS A 2 -8.695 4.963 1.312 1.00 0.00 H new ATOM 0 HA HIS A 2 -8.651 6.549 3.896 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -8.214 3.664 3.104 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.073 4.323 4.260 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -11.029 3.889 4.015 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -9.941 4.248 8.079 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -11.910 3.812 6.496 1.00 0.00 H new ATOM 32 N VAL A 3 -6.576 6.392 1.512 1.00 0.00 N ATOM 33 CA VAL A 3 -5.259 6.908 1.040 1.00 0.00 C ATOM 34 C VAL A 3 -4.120 6.108 1.682 1.00 0.00 C ATOM 35 O VAL A 3 -3.942 6.116 2.883 1.00 0.00 O ATOM 36 CB VAL A 3 -5.224 8.370 1.487 1.00 0.00 C ATOM 37 CG1 VAL A 3 -3.780 8.877 1.488 1.00 0.00 C ATOM 38 CG2 VAL A 3 -6.057 9.212 0.518 1.00 0.00 C ATOM 0 H VAL A 3 -7.209 6.080 0.775 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.136 6.816 -0.039 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.634 8.451 2.494 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.760 9.919 1.807 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.184 8.276 2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.366 8.798 0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.036 10.256 0.832 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.643 9.127 -0.487 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.087 8.854 0.518 1.00 0.00 H new ATOM 48 N CYS A 4 -3.350 5.414 0.890 1.00 0.00 N ATOM 49 CA CYS A 4 -2.231 4.611 1.459 1.00 0.00 C ATOM 50 C CYS A 4 -0.880 5.189 1.022 1.00 0.00 C ATOM 51 O CYS A 4 -0.434 4.985 -0.089 1.00 0.00 O ATOM 52 CB CYS A 4 -2.429 3.203 0.895 1.00 0.00 C ATOM 53 SG CYS A 4 -3.300 2.187 2.114 1.00 0.00 S ATOM 0 H CYS A 4 -3.447 5.368 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.232 4.616 2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.000 3.247 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.464 2.756 0.655 1.00 0.00 H new ATOM 58 N ASP A 5 -0.228 5.908 1.897 1.00 0.00 N ATOM 59 CA ASP A 5 1.097 6.501 1.547 1.00 0.00 C ATOM 60 C ASP A 5 1.046 7.152 0.161 1.00 0.00 C ATOM 61 O ASP A 5 1.904 6.930 -0.671 1.00 0.00 O ATOM 62 CB ASP A 5 2.070 5.323 1.552 1.00 0.00 C ATOM 63 CG ASP A 5 3.486 5.833 1.821 1.00 0.00 C ATOM 64 OD1 ASP A 5 4.037 6.484 0.949 1.00 0.00 O ATOM 65 OD2 ASP A 5 3.997 5.564 2.897 1.00 0.00 O ATOM 0 H ASP A 5 -0.556 6.111 2.841 1.00 0.00 H new ATOM 0 HA ASP A 5 1.395 7.281 2.247 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.780 4.602 2.316 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.035 4.804 0.594 1.00 0.00 H new ATOM 70 N ASP A 6 0.053 7.960 -0.091 1.00 0.00 N ATOM 71 CA ASP A 6 -0.046 8.629 -1.420 1.00 0.00 C ATOM 72 C ASP A 6 0.040 7.592 -2.543 1.00 0.00 C ATOM 73 O ASP A 6 0.155 6.407 -2.298 1.00 0.00 O ATOM 74 CB ASP A 6 1.148 9.581 -1.474 1.00 0.00 C ATOM 75 CG ASP A 6 0.654 11.007 -1.720 1.00 0.00 C ATOM 76 OD1 ASP A 6 0.127 11.253 -2.793 1.00 0.00 O ATOM 77 OD2 ASP A 6 0.808 11.828 -0.832 1.00 0.00 O ATOM 0 H ASP A 6 -0.694 8.186 0.565 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.992 9.155 -1.548 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.706 9.535 -0.539 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.831 9.280 -2.268 1.00 0.00 H new ATOM 82 N ASN A 7 -0.020 8.029 -3.772 1.00 0.00 N ATOM 83 CA ASN A 7 0.050 7.069 -4.911 1.00 0.00 C ATOM 84 C ASN A 7 -0.803 5.837 -4.611 1.00 0.00 C ATOM 85 O ASN A 7 -0.546 4.755 -5.105 1.00 0.00 O ATOM 86 CB ASN A 7 1.525 6.682 -5.023 1.00 0.00 C ATOM 87 CG ASN A 7 1.736 5.854 -6.292 1.00 0.00 C ATOM 88 OD1 ASN A 7 1.657 6.371 -7.389 1.00 0.00 O ATOM 89 ND2 ASN A 7 2.000 4.581 -6.187 1.00 0.00 N ATOM 0 H ASN A 7 -0.114 9.010 -4.037 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.326 7.503 -5.838 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.146 7.577 -5.052 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.830 6.110 -4.147 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.140 4.018 -7.026 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.066 4.148 -5.266 1.00 0.00 H new ATOM 96 N PHE A 8 -1.814 5.988 -3.803 1.00 0.00 N ATOM 97 CA PHE A 8 -2.678 4.822 -3.470 1.00 0.00 C ATOM 98 C PHE A 8 -3.902 5.280 -2.678 1.00 0.00 C ATOM 99 O PHE A 8 -3.906 6.334 -2.073 1.00 0.00 O ATOM 100 CB PHE A 8 -1.801 3.915 -2.608 1.00 0.00 C ATOM 101 CG PHE A 8 -1.289 2.763 -3.436 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.141 2.114 -4.338 1.00 0.00 C ATOM 103 CD2 PHE A 8 0.038 2.342 -3.299 1.00 0.00 C ATOM 104 CE1 PHE A 8 -1.664 1.042 -5.104 1.00 0.00 C ATOM 105 CE2 PHE A 8 0.515 1.271 -4.063 1.00 0.00 C ATOM 106 CZ PHE A 8 -0.336 0.621 -4.966 1.00 0.00 C ATOM 0 H PHE A 8 -2.079 6.867 -3.359 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.045 4.314 -4.362 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.964 4.483 -2.201 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.373 3.539 -1.760 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.165 2.440 -4.443 1.00 0.00 H new ATOM 0 HD2 PHE A 8 0.694 2.844 -2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.320 0.541 -5.800 1.00 0.00 H new ATOM 0 HE2 PHE A 8 1.539 0.946 -3.956 1.00 0.00 H new ATOM 0 HZ PHE A 8 0.032 -0.205 -5.556 1.00 0.00 H new ATOM 116 N SER A 9 -4.937 4.490 -2.668 1.00 0.00 N ATOM 117 CA SER A 9 -6.158 4.871 -1.906 1.00 0.00 C ATOM 118 C SER A 9 -6.656 3.674 -1.094 1.00 0.00 C ATOM 119 O SER A 9 -6.328 3.520 0.066 1.00 0.00 O ATOM 120 CB SER A 9 -7.185 5.271 -2.964 1.00 0.00 C ATOM 121 OG SER A 9 -7.371 4.193 -3.872 1.00 0.00 O ATOM 0 H SER A 9 -4.991 3.595 -3.155 1.00 0.00 H new ATOM 0 HA SER A 9 -5.972 5.682 -1.202 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.132 5.528 -2.489 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.846 6.158 -3.499 1.00 0.00 H new ATOM 0 HG SER A 9 -8.329 4.013 -3.974 1.00 0.00 H new ATOM 127 N CYS A 10 -7.437 2.825 -1.702 1.00 0.00 N ATOM 128 CA CYS A 10 -7.958 1.627 -0.979 1.00 0.00 C ATOM 129 C CYS A 10 -8.722 2.053 0.279 1.00 0.00 C ATOM 130 O CYS A 10 -8.159 2.647 1.176 1.00 0.00 O ATOM 131 CB CYS A 10 -6.716 0.816 -0.606 1.00 0.00 C ATOM 132 SG CYS A 10 -5.955 0.158 -2.111 1.00 0.00 S ATOM 0 H CYS A 10 -7.739 2.908 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.653 1.050 -1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.005 1.445 -0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.988 0.000 0.064 1.00 0.00 H new ATOM 137 N PRO A 11 -9.986 1.728 0.305 1.00 0.00 N ATOM 138 CA PRO A 11 -10.831 2.082 1.469 1.00 0.00 C ATOM 139 C PRO A 11 -10.475 1.198 2.665 1.00 0.00 C ATOM 140 O PRO A 11 -9.412 0.612 2.721 1.00 0.00 O ATOM 141 CB PRO A 11 -12.249 1.800 0.983 1.00 0.00 C ATOM 142 CG PRO A 11 -12.093 0.784 -0.103 1.00 0.00 C ATOM 143 CD PRO A 11 -10.740 1.010 -0.729 1.00 0.00 C ATOM 0 HA PRO A 11 -10.701 3.112 1.800 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.875 1.421 1.791 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.725 2.706 0.610 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.167 -0.226 0.300 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.884 0.889 -0.846 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.259 0.068 -0.992 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.817 1.595 -1.646 1.00 0.00 H new ATOM 151 N ALA A 12 -11.353 1.098 3.623 1.00 0.00 N ATOM 152 CA ALA A 12 -11.058 0.251 4.813 1.00 0.00 C ATOM 153 C ALA A 12 -11.045 -1.227 4.415 1.00 0.00 C ATOM 154 O ALA A 12 -10.418 -2.046 5.057 1.00 0.00 O ATOM 155 CB ALA A 12 -12.195 0.535 5.794 1.00 0.00 C ATOM 0 H ALA A 12 -12.260 1.565 3.634 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.083 0.472 5.248 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -12.050 -0.054 6.700 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.201 1.595 6.047 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.147 0.266 5.336 1.00 0.00 H new ATOM 161 N GLY A 13 -11.731 -1.571 3.361 1.00 0.00 N ATOM 162 CA GLY A 13 -11.758 -2.995 2.923 1.00 0.00 C ATOM 163 C GLY A 13 -10.380 -3.400 2.398 1.00 0.00 C ATOM 164 O GLY A 13 -9.677 -4.174 3.013 1.00 0.00 O ATOM 0 H GLY A 13 -12.274 -0.928 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.043 -3.636 3.757 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.509 -3.132 2.145 1.00 0.00 H new ATOM 168 N SER A 14 -9.989 -2.884 1.262 1.00 0.00 N ATOM 169 CA SER A 14 -8.655 -3.243 0.693 1.00 0.00 C ATOM 170 C SER A 14 -7.601 -3.313 1.802 1.00 0.00 C ATOM 171 O SER A 14 -7.791 -2.801 2.887 1.00 0.00 O ATOM 172 CB SER A 14 -8.326 -2.123 -0.293 1.00 0.00 C ATOM 173 OG SER A 14 -8.566 -2.579 -1.619 1.00 0.00 O ATOM 0 H SER A 14 -10.536 -2.229 0.703 1.00 0.00 H new ATOM 0 HA SER A 14 -8.666 -4.220 0.209 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.937 -1.246 -0.082 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.285 -1.820 -0.183 1.00 0.00 H new ATOM 0 HG SER A 14 -8.357 -1.862 -2.254 1.00 0.00 H new ATOM 179 N THR A 15 -6.494 -3.953 1.541 1.00 0.00 N ATOM 180 CA THR A 15 -5.435 -4.065 2.584 1.00 0.00 C ATOM 181 C THR A 15 -4.098 -3.538 2.056 1.00 0.00 C ATOM 182 O THR A 15 -3.613 -3.966 1.028 1.00 0.00 O ATOM 183 CB THR A 15 -5.337 -5.563 2.876 1.00 0.00 C ATOM 184 OG1 THR A 15 -4.485 -5.773 3.993 1.00 0.00 O ATOM 185 CG2 THR A 15 -4.769 -6.282 1.654 1.00 0.00 C ATOM 0 H THR A 15 -6.277 -4.403 0.652 1.00 0.00 H new ATOM 0 HA THR A 15 -5.671 -3.481 3.474 1.00 0.00 H new ATOM 0 HB THR A 15 -6.328 -5.957 3.100 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.423 -6.733 4.182 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.698 -7.350 1.860 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.425 -6.120 0.799 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.777 -5.890 1.429 1.00 0.00 H new ATOM 193 N CYS A 16 -3.492 -2.618 2.758 1.00 0.00 N ATOM 194 CA CYS A 16 -2.181 -2.074 2.303 1.00 0.00 C ATOM 195 C CYS A 16 -1.046 -2.780 3.052 1.00 0.00 C ATOM 196 O CYS A 16 -0.855 -2.581 4.235 1.00 0.00 O ATOM 197 CB CYS A 16 -2.222 -0.587 2.655 1.00 0.00 C ATOM 198 SG CYS A 16 -3.156 0.307 1.389 1.00 0.00 S ATOM 0 H CYS A 16 -3.849 -2.220 3.627 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.009 -2.227 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.686 -0.446 3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.209 -0.190 2.723 1.00 0.00 H new ATOM 203 N SER A 17 -0.304 -3.613 2.376 1.00 0.00 N ATOM 204 CA SER A 17 0.804 -4.344 3.056 1.00 0.00 C ATOM 205 C SER A 17 2.145 -3.632 2.849 1.00 0.00 C ATOM 206 O SER A 17 3.019 -3.687 3.692 1.00 0.00 O ATOM 207 CB SER A 17 0.825 -5.718 2.389 1.00 0.00 C ATOM 208 OG SER A 17 0.941 -6.722 3.389 1.00 0.00 O ATOM 0 H SER A 17 -0.416 -3.819 1.383 1.00 0.00 H new ATOM 0 HA SER A 17 0.651 -4.402 4.134 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.086 -5.868 1.810 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.660 -5.784 1.692 1.00 0.00 H new ATOM 0 HG SER A 17 0.953 -7.606 2.965 1.00 0.00 H new ATOM 214 N SER A 18 2.323 -2.976 1.736 1.00 0.00 N ATOM 215 CA SER A 18 3.619 -2.280 1.487 1.00 0.00 C ATOM 216 C SER A 18 4.740 -3.316 1.342 1.00 0.00 C ATOM 217 O SER A 18 4.981 -4.106 2.234 1.00 0.00 O ATOM 218 CB SER A 18 3.851 -1.408 2.722 1.00 0.00 C ATOM 219 OG SER A 18 4.720 -2.087 3.620 1.00 0.00 O ATOM 0 H SER A 18 1.632 -2.891 0.991 1.00 0.00 H new ATOM 0 HA SER A 18 3.604 -1.686 0.573 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.286 -0.452 2.430 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.902 -1.190 3.211 1.00 0.00 H new ATOM 0 HG SER A 18 4.502 -3.043 3.626 1.00 0.00 H new ATOM 225 N ALA A 19 5.421 -3.331 0.226 1.00 0.00 N ATOM 226 CA ALA A 19 6.513 -4.333 0.040 1.00 0.00 C ATOM 227 C ALA A 19 7.549 -3.832 -0.973 1.00 0.00 C ATOM 228 O ALA A 19 7.677 -2.648 -1.215 1.00 0.00 O ATOM 229 CB ALA A 19 5.813 -5.581 -0.493 1.00 0.00 C ATOM 0 H ALA A 19 5.270 -2.698 -0.560 1.00 0.00 H new ATOM 0 HA ALA A 19 7.052 -4.522 0.968 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.548 -6.369 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.073 -5.921 0.232 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.317 -5.346 -1.435 1.00 0.00 H new ATOM 235 N PHE A 20 8.290 -4.733 -1.565 1.00 0.00 N ATOM 236 CA PHE A 20 9.321 -4.322 -2.562 1.00 0.00 C ATOM 237 C PHE A 20 9.252 -5.228 -3.802 1.00 0.00 C ATOM 238 O PHE A 20 8.262 -5.247 -4.507 1.00 0.00 O ATOM 239 CB PHE A 20 10.657 -4.482 -1.838 1.00 0.00 C ATOM 240 CG PHE A 20 10.661 -3.647 -0.579 1.00 0.00 C ATOM 241 CD1 PHE A 20 10.893 -2.270 -0.656 1.00 0.00 C ATOM 242 CD2 PHE A 20 10.437 -4.251 0.664 1.00 0.00 C ATOM 243 CE1 PHE A 20 10.900 -1.494 0.511 1.00 0.00 C ATOM 244 CE2 PHE A 20 10.445 -3.477 1.830 1.00 0.00 C ATOM 245 CZ PHE A 20 10.676 -2.098 1.753 1.00 0.00 C ATOM 0 H PHE A 20 8.225 -5.737 -1.400 1.00 0.00 H new ATOM 0 HA PHE A 20 9.175 -3.301 -2.915 1.00 0.00 H new ATOM 0 HB2 PHE A 20 10.823 -5.530 -1.590 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.474 -4.175 -2.491 1.00 0.00 H new ATOM 0 HD1 PHE A 20 11.067 -1.805 -1.615 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.258 -5.314 0.723 1.00 0.00 H new ATOM 0 HE1 PHE A 20 11.078 -0.430 0.452 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.273 -3.943 2.789 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.681 -1.500 2.653 1.00 0.00 H new ATOM 255 N GLY A 21 10.290 -5.978 -4.082 1.00 0.00 N ATOM 256 CA GLY A 21 10.262 -6.869 -5.278 1.00 0.00 C ATOM 257 C GLY A 21 11.248 -8.022 -5.085 1.00 0.00 C ATOM 258 O GLY A 21 11.142 -8.793 -4.152 1.00 0.00 O ATOM 0 H GLY A 21 11.151 -6.010 -3.535 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.256 -7.260 -5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.521 -6.302 -6.172 1.00 0.00 H new ATOM 262 N PHE A 22 12.207 -8.149 -5.963 1.00 0.00 N ATOM 263 CA PHE A 22 13.197 -9.258 -5.832 1.00 0.00 C ATOM 264 C PHE A 22 14.444 -8.777 -5.082 1.00 0.00 C ATOM 265 O PHE A 22 15.422 -9.488 -4.962 1.00 0.00 O ATOM 266 CB PHE A 22 13.552 -9.640 -7.269 1.00 0.00 C ATOM 267 CG PHE A 22 14.083 -8.428 -7.996 1.00 0.00 C ATOM 268 CD1 PHE A 22 15.415 -8.033 -7.820 1.00 0.00 C ATOM 269 CD2 PHE A 22 13.243 -7.698 -8.845 1.00 0.00 C ATOM 270 CE1 PHE A 22 15.906 -6.909 -8.494 1.00 0.00 C ATOM 271 CE2 PHE A 22 13.735 -6.573 -9.519 1.00 0.00 C ATOM 272 CZ PHE A 22 15.066 -6.179 -9.343 1.00 0.00 C ATOM 0 H PHE A 22 12.348 -7.534 -6.764 1.00 0.00 H new ATOM 0 HA PHE A 22 12.797 -10.102 -5.269 1.00 0.00 H new ATOM 0 HB2 PHE A 22 14.298 -10.435 -7.272 1.00 0.00 H new ATOM 0 HB3 PHE A 22 12.672 -10.028 -7.781 1.00 0.00 H new ATOM 0 HD1 PHE A 22 16.063 -8.596 -7.164 1.00 0.00 H new ATOM 0 HD2 PHE A 22 12.216 -8.002 -8.980 1.00 0.00 H new ATOM 0 HE1 PHE A 22 16.933 -6.605 -8.359 1.00 0.00 H new ATOM 0 HE2 PHE A 22 13.087 -6.010 -10.174 1.00 0.00 H new ATOM 0 HZ PHE A 22 15.445 -5.311 -9.862 1.00 0.00 H new ATOM 282 N ARG A 23 14.418 -7.575 -4.573 1.00 0.00 N ATOM 283 CA ARG A 23 15.602 -7.051 -3.832 1.00 0.00 C ATOM 284 C ARG A 23 15.223 -5.780 -3.067 1.00 0.00 C ATOM 285 O ARG A 23 15.428 -5.675 -1.874 1.00 0.00 O ATOM 286 CB ARG A 23 16.640 -6.741 -4.912 1.00 0.00 C ATOM 287 CG ARG A 23 17.992 -6.452 -4.256 1.00 0.00 C ATOM 288 CD ARG A 23 19.118 -6.787 -5.239 1.00 0.00 C ATOM 289 NE ARG A 23 18.910 -5.865 -6.391 1.00 0.00 N ATOM 290 CZ ARG A 23 19.904 -5.152 -6.845 1.00 0.00 C ATOM 291 NH1 ARG A 23 20.665 -4.490 -6.018 1.00 0.00 N ATOM 292 NH2 ARG A 23 20.137 -5.102 -8.128 1.00 0.00 N ATOM 0 H ARG A 23 13.628 -6.933 -4.638 1.00 0.00 H new ATOM 0 HA ARG A 23 15.981 -7.762 -3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 23 16.730 -7.584 -5.597 1.00 0.00 H new ATOM 0 HB3 ARG A 23 16.320 -5.883 -5.503 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.050 -5.404 -3.964 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.101 -7.043 -3.347 1.00 0.00 H new ATOM 0 HD2 ARG A 23 20.097 -6.636 -4.784 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.070 -7.829 -5.554 1.00 0.00 H new ATOM 0 HE ARG A 23 17.990 -5.791 -6.825 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.483 -4.529 -5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 23 21.442 -3.933 -6.374 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.542 -5.620 -8.775 1.00 0.00 H new ATOM 0 HH22 ARG A 23 20.914 -4.545 -8.484 1.00 0.00 H new ATOM 306 N ASN A 24 14.665 -4.814 -3.746 1.00 0.00 N ATOM 307 CA ASN A 24 14.265 -3.551 -3.060 1.00 0.00 C ATOM 308 C ASN A 24 13.499 -2.646 -4.031 1.00 0.00 C ATOM 309 O ASN A 24 12.313 -2.432 -3.882 1.00 0.00 O ATOM 310 CB ASN A 24 15.572 -2.883 -2.609 1.00 0.00 C ATOM 311 CG ASN A 24 16.680 -3.125 -3.638 1.00 0.00 C ATOM 312 OD1 ASN A 24 16.414 -3.247 -4.818 1.00 0.00 O ATOM 313 ND2 ASN A 24 17.920 -3.197 -3.238 1.00 0.00 N ATOM 0 H ASN A 24 14.469 -4.845 -4.746 1.00 0.00 H new ATOM 0 HA ASN A 24 13.608 -3.741 -2.211 1.00 0.00 H new ATOM 0 HB2 ASN A 24 15.415 -1.812 -2.480 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.875 -3.280 -1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 24 18.666 -3.356 -3.915 1.00 0.00 H new ATOM 0 HD22 ASN A 24 18.143 -3.095 -2.248 1.00 0.00 H new ATOM 320 N LEU A 25 14.163 -2.115 -5.023 1.00 0.00 N ATOM 321 CA LEU A 25 13.464 -1.228 -5.998 1.00 0.00 C ATOM 322 C LEU A 25 12.504 -0.288 -5.263 1.00 0.00 C ATOM 323 O LEU A 25 11.427 0.012 -5.739 1.00 0.00 O ATOM 324 CB LEU A 25 12.689 -2.180 -6.910 1.00 0.00 C ATOM 325 CG LEU A 25 13.529 -2.511 -8.146 1.00 0.00 C ATOM 326 CD1 LEU A 25 13.583 -1.294 -9.071 1.00 0.00 C ATOM 327 CD2 LEU A 25 14.948 -2.885 -7.712 1.00 0.00 C ATOM 0 H LEU A 25 15.157 -2.257 -5.200 1.00 0.00 H new ATOM 0 HA LEU A 25 14.157 -0.600 -6.557 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.442 -3.095 -6.371 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.746 -1.723 -7.211 1.00 0.00 H new ATOM 0 HG LEU A 25 13.077 -3.349 -8.677 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.182 -1.532 -9.950 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.573 -1.027 -9.381 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.033 -0.454 -8.542 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.547 -3.121 -8.591 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.399 -2.047 -7.180 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.910 -3.754 -7.055 1.00 0.00 H new ATOM 339 N SER A 26 12.883 0.173 -4.102 1.00 0.00 N ATOM 340 CA SER A 26 11.986 1.087 -3.336 1.00 0.00 C ATOM 341 C SER A 26 10.726 0.336 -2.900 1.00 0.00 C ATOM 342 O SER A 26 10.452 -0.754 -3.361 1.00 0.00 O ATOM 343 CB SER A 26 11.631 2.209 -4.311 1.00 0.00 C ATOM 344 OG SER A 26 12.775 2.536 -5.089 1.00 0.00 O ATOM 0 H SER A 26 13.772 -0.043 -3.651 1.00 0.00 H new ATOM 0 HA SER A 26 12.460 1.472 -2.433 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.813 1.897 -4.960 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.287 3.086 -3.764 1.00 0.00 H new ATOM 0 HG SER A 26 12.550 3.254 -5.716 1.00 0.00 H new ATOM 350 N LEU A 27 9.958 0.909 -2.015 1.00 0.00 N ATOM 351 CA LEU A 27 8.718 0.224 -1.554 1.00 0.00 C ATOM 352 C LEU A 27 7.963 -0.362 -2.752 1.00 0.00 C ATOM 353 O LEU A 27 8.206 -1.476 -3.163 1.00 0.00 O ATOM 354 CB LEU A 27 7.892 1.316 -0.874 1.00 0.00 C ATOM 355 CG LEU A 27 8.269 1.394 0.605 1.00 0.00 C ATOM 356 CD1 LEU A 27 8.154 2.842 1.087 1.00 0.00 C ATOM 357 CD2 LEU A 27 7.320 0.511 1.419 1.00 0.00 C ATOM 0 H LEU A 27 10.135 1.820 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 27 8.928 -0.605 -0.878 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.071 2.276 -1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.829 1.101 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 27 9.294 1.048 0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.423 2.897 2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.828 3.473 0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.129 3.189 0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.588 0.565 2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.296 0.859 1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.400 -0.521 1.077 1.00 0.00 H new ATOM 369 N VAL A 28 7.054 0.386 -3.320 1.00 0.00 N ATOM 370 CA VAL A 28 6.290 -0.126 -4.497 1.00 0.00 C ATOM 371 C VAL A 28 5.489 -1.378 -4.125 1.00 0.00 C ATOM 372 O VAL A 28 6.041 -2.438 -3.903 1.00 0.00 O ATOM 373 CB VAL A 28 7.351 -0.471 -5.544 1.00 0.00 C ATOM 374 CG1 VAL A 28 6.670 -0.797 -6.875 1.00 0.00 C ATOM 375 CG2 VAL A 28 8.292 0.722 -5.736 1.00 0.00 C ATOM 0 H VAL A 28 6.807 1.329 -3.020 1.00 0.00 H new ATOM 0 HA VAL A 28 5.573 0.610 -4.861 1.00 0.00 H new ATOM 0 HB VAL A 28 7.923 -1.335 -5.205 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.427 -1.043 -7.620 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.001 -1.648 -6.743 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.096 0.067 -7.211 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.047 0.474 -6.482 1.00 0.00 H new ATOM 0 HG22 VAL A 28 7.720 1.586 -6.073 1.00 0.00 H new ATOM 0 HG23 VAL A 28 8.780 0.956 -4.790 1.00 0.00 H new ATOM 385 N TRP A 29 4.189 -1.265 -4.065 1.00 0.00 N ATOM 386 CA TRP A 29 3.347 -2.451 -3.718 1.00 0.00 C ATOM 387 C TRP A 29 1.989 -2.353 -4.421 1.00 0.00 C ATOM 388 O TRP A 29 1.819 -1.595 -5.355 1.00 0.00 O ATOM 389 CB TRP A 29 3.167 -2.439 -2.189 1.00 0.00 C ATOM 390 CG TRP A 29 3.363 -1.061 -1.632 1.00 0.00 C ATOM 391 CD1 TRP A 29 4.553 -0.420 -1.543 1.00 0.00 C ATOM 392 CD2 TRP A 29 2.369 -0.154 -1.074 1.00 0.00 C ATOM 393 NE1 TRP A 29 4.349 0.824 -0.974 1.00 0.00 N ATOM 394 CE2 TRP A 29 3.021 1.034 -0.667 1.00 0.00 C ATOM 395 CE3 TRP A 29 0.978 -0.245 -0.886 1.00 0.00 C ATOM 396 CZ2 TRP A 29 2.319 2.094 -0.093 1.00 0.00 C ATOM 397 CZ3 TRP A 29 0.269 0.820 -0.308 1.00 0.00 C ATOM 398 CH2 TRP A 29 0.938 1.987 0.088 1.00 0.00 C ATOM 0 H TRP A 29 3.672 -0.404 -4.241 1.00 0.00 H new ATOM 0 HA TRP A 29 3.819 -3.379 -4.042 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.170 -2.799 -1.935 1.00 0.00 H new ATOM 0 HB3 TRP A 29 3.880 -3.124 -1.731 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.505 -0.816 -1.864 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.090 1.503 -0.802 1.00 0.00 H new ATOM 0 HE3 TRP A 29 0.453 -1.139 -1.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 2.839 2.991 0.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.799 0.740 -0.167 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.386 2.802 0.532 1.00 0.00 H new ATOM 409 N GLY A 30 1.024 -3.121 -3.990 1.00 0.00 N ATOM 410 CA GLY A 30 -0.313 -3.071 -4.648 1.00 0.00 C ATOM 411 C GLY A 30 -1.414 -2.920 -3.595 1.00 0.00 C ATOM 412 O GLY A 30 -1.287 -2.170 -2.649 1.00 0.00 O ATOM 0 H GLY A 30 1.103 -3.778 -3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.351 -2.236 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.476 -3.980 -5.227 1.00 0.00 H new ATOM 416 N CYS A 31 -2.503 -3.626 -3.760 1.00 0.00 N ATOM 417 CA CYS A 31 -3.623 -3.521 -2.777 1.00 0.00 C ATOM 418 C CYS A 31 -4.663 -4.614 -3.051 1.00 0.00 C ATOM 419 O CYS A 31 -4.970 -4.917 -4.186 1.00 0.00 O ATOM 420 CB CYS A 31 -4.222 -2.136 -3.023 1.00 0.00 C ATOM 421 SG CYS A 31 -5.031 -1.538 -1.518 1.00 0.00 S ATOM 0 H CYS A 31 -2.665 -4.271 -4.533 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.292 -3.648 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.439 -1.441 -3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.942 -2.182 -3.840 1.00 0.00 H new ATOM 426 N SER A 32 -5.204 -5.212 -2.022 1.00 0.00 N ATOM 427 CA SER A 32 -6.218 -6.286 -2.240 1.00 0.00 C ATOM 428 C SER A 32 -7.354 -6.169 -1.220 1.00 0.00 C ATOM 429 O SER A 32 -7.174 -5.630 -0.146 1.00 0.00 O ATOM 430 CB SER A 32 -5.457 -7.596 -2.038 1.00 0.00 C ATOM 431 OG SER A 32 -4.297 -7.594 -2.858 1.00 0.00 O ATOM 0 H SER A 32 -4.990 -5.005 -1.046 1.00 0.00 H new ATOM 0 HA SER A 32 -6.673 -6.222 -3.228 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.176 -7.710 -0.991 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.094 -8.443 -2.291 1.00 0.00 H new ATOM 0 HG SER A 32 -3.805 -8.432 -2.731 1.00 0.00 H new ATOM 437 N PRO A 33 -8.493 -6.686 -1.599 1.00 0.00 N ATOM 438 CA PRO A 33 -9.683 -6.648 -0.714 1.00 0.00 C ATOM 439 C PRO A 33 -9.549 -7.684 0.407 1.00 0.00 C ATOM 440 O PRO A 33 -10.218 -8.698 0.415 1.00 0.00 O ATOM 441 CB PRO A 33 -10.835 -7.004 -1.649 1.00 0.00 C ATOM 442 CG PRO A 33 -10.212 -7.791 -2.759 1.00 0.00 C ATOM 443 CD PRO A 33 -8.774 -7.346 -2.879 1.00 0.00 C ATOM 0 HA PRO A 33 -9.822 -5.685 -0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.596 -7.588 -1.131 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -11.325 -6.108 -2.029 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.267 -8.859 -2.549 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.745 -7.622 -3.695 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.108 -8.193 -3.045 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -8.637 -6.663 -3.718 1.00 0.00 H new ATOM 451 N VAL A 34 -8.687 -7.432 1.354 1.00 0.00 N ATOM 452 CA VAL A 34 -8.501 -8.396 2.480 1.00 0.00 C ATOM 453 C VAL A 34 -8.521 -9.838 1.965 1.00 0.00 C ATOM 454 O VAL A 34 -9.215 -10.684 2.493 1.00 0.00 O ATOM 455 CB VAL A 34 -9.683 -8.151 3.417 1.00 0.00 C ATOM 456 CG1 VAL A 34 -9.407 -8.813 4.768 1.00 0.00 C ATOM 457 CG2 VAL A 34 -9.874 -6.648 3.619 1.00 0.00 C ATOM 0 H VAL A 34 -8.101 -6.598 1.398 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.544 -8.253 2.981 1.00 0.00 H new ATOM 0 HB VAL A 34 -10.586 -8.576 2.979 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.249 -8.639 5.437 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.271 -9.885 4.627 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.503 -8.387 5.204 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.717 -6.475 4.287 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -8.971 -6.222 4.056 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.070 -6.174 2.657 1.00 0.00 H new ATOM 467 N GLU A 35 -7.764 -10.128 0.942 1.00 0.00 N ATOM 468 CA GLU A 35 -7.745 -11.518 0.403 1.00 0.00 C ATOM 469 C GLU A 35 -9.163 -11.960 0.027 1.00 0.00 C ATOM 470 O GLU A 35 -9.715 -12.781 0.741 1.00 0.00 O ATOM 471 CB GLU A 35 -7.201 -12.379 1.545 1.00 0.00 C ATOM 472 CG GLU A 35 -5.912 -13.069 1.094 1.00 0.00 C ATOM 473 CD GLU A 35 -6.231 -14.486 0.615 1.00 0.00 C ATOM 474 OE1 GLU A 35 -6.655 -14.625 -0.520 1.00 0.00 O ATOM 475 OE2 GLU A 35 -6.046 -15.408 1.392 1.00 0.00 O ATOM 476 OXT GLU A 35 -9.670 -11.472 -0.970 1.00 0.00 O ATOM 0 H GLU A 35 -7.159 -9.465 0.457 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.137 -11.603 -0.497 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.007 -11.760 2.421 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -7.941 -13.123 1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.444 -12.499 0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.199 -13.104 1.918 1.00 0.00 H new