USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 20 LYS NZ :NH3+ -175:sc= 1.25 (180deg=0) USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 1.01 USER MOD Set 2.1: A 2 ASN : amide:sc= 0 K(o=0.0094,f=-0.55) USER MOD Set 2.2: A 4 SER OG : rot 180:sc= 0.00936 USER MOD Single : A 1 GLU N :NH3+ -173:sc= -1.13 (180deg=-1.53) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -143:sc= -0.212 (180deg=-0.9) USER MOD Single : A 14 THR OG1 : rot 139:sc= 0.812 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00728 USER MOD Single : A 25 GLN : amide:sc= -0.0926 X(o=-0.093,f=-0.37) USER MOD Single : A 28 THR OG1 : rot 84:sc= 0.572 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.200 1.528 6.728 1.00 10.97 N ATOM 2 CA GLU A 1 10.233 2.212 7.545 1.00 10.49 C ATOM 3 C GLU A 1 10.406 3.642 7.046 1.00 9.37 C ATOM 4 O GLU A 1 10.245 4.610 7.796 1.00 9.20 O ATOM 5 CB GLU A 1 11.583 1.484 7.449 1.00 11.09 C ATOM 6 CG GLU A 1 11.531 -0.020 7.703 1.00 11.64 C ATOM 7 CD GLU A 1 10.912 -0.789 6.555 1.00 11.98 C ATOM 8 OE1 GLU A 1 11.467 -0.743 5.435 1.00 12.12 O ATOM 9 OE2 GLU A 1 9.847 -1.403 6.751 1.00 12.27 O ATOM 0 H1 GLU A 1 8.994 0.595 7.139 1.00 10.97 H new ATOM 0 H2 GLU A 1 8.332 2.100 6.716 1.00 10.97 H new ATOM 0 H3 GLU A 1 9.549 1.409 5.756 1.00 10.97 H new ATOM 0 HA GLU A 1 9.906 2.208 8.585 1.00 10.49 H new ATOM 0 HB2 GLU A 1 11.999 1.654 6.456 1.00 11.09 H new ATOM 0 HB3 GLU A 1 12.271 1.933 8.165 1.00 11.09 H new ATOM 0 HG2 GLU A 1 12.541 -0.389 7.878 1.00 11.64 H new ATOM 0 HG3 GLU A 1 10.960 -0.211 8.612 1.00 11.64 H new ATOM 18 N ASN A 2 10.711 3.760 5.762 1.00 8.78 N ATOM 19 CA ASN A 2 10.859 5.051 5.110 1.00 7.79 C ATOM 20 C ASN A 2 9.482 5.611 4.804 1.00 7.65 C ATOM 21 O ASN A 2 8.784 5.125 3.911 1.00 8.01 O ATOM 22 CB ASN A 2 11.681 4.898 3.824 1.00 7.44 C ATOM 23 CG ASN A 2 11.782 6.181 3.019 1.00 7.71 C ATOM 24 OD1 ASN A 2 11.733 7.280 3.568 1.00 8.08 O ATOM 25 ND2 ASN A 2 11.935 6.042 1.711 1.00 7.83 N ATOM 0 H ASN A 2 10.863 2.963 5.144 1.00 8.78 H new ATOM 0 HA ASN A 2 11.386 5.741 5.769 1.00 7.79 H new ATOM 0 HB2 ASN A 2 12.684 4.559 4.081 1.00 7.44 H new ATOM 0 HB3 ASN A 2 11.231 4.123 3.204 1.00 7.44 H new ATOM 0 HD21 ASN A 2 12.018 6.867 1.117 1.00 7.83 H new ATOM 0 HD22 ASN A 2 11.970 5.110 1.298 1.00 7.83 H new ATOM 32 N PHE A 3 9.076 6.604 5.578 1.00 7.41 N ATOM 33 CA PHE A 3 7.735 7.152 5.466 1.00 7.58 C ATOM 34 C PHE A 3 7.645 8.146 4.311 1.00 7.13 C ATOM 35 O PHE A 3 7.583 9.357 4.509 1.00 7.38 O ATOM 36 CB PHE A 3 7.308 7.799 6.788 1.00 7.90 C ATOM 37 CG PHE A 3 5.853 8.165 6.850 1.00 7.64 C ATOM 38 CD1 PHE A 3 4.879 7.180 6.822 1.00 7.41 C ATOM 39 CD2 PHE A 3 5.459 9.489 6.950 1.00 7.93 C ATOM 40 CE1 PHE A 3 3.539 7.509 6.887 1.00 7.55 C ATOM 41 CE2 PHE A 3 4.122 9.826 7.014 1.00 8.05 C ATOM 42 CZ PHE A 3 3.160 8.834 6.982 1.00 7.90 C ATOM 0 H PHE A 3 9.656 7.047 6.291 1.00 7.41 H new ATOM 0 HA PHE A 3 7.047 6.334 5.251 1.00 7.58 H new ATOM 0 HB2 PHE A 3 7.534 7.114 7.605 1.00 7.90 H new ATOM 0 HB3 PHE A 3 7.905 8.697 6.950 1.00 7.90 H new ATOM 0 HD1 PHE A 3 5.171 6.143 6.748 1.00 7.41 H new ATOM 0 HD2 PHE A 3 6.207 10.267 6.978 1.00 7.93 H new ATOM 0 HE1 PHE A 3 2.789 6.732 6.864 1.00 7.55 H new ATOM 0 HE2 PHE A 3 3.828 10.863 7.089 1.00 8.05 H new ATOM 0 HZ PHE A 3 2.113 9.095 7.031 1.00 7.90 H new ATOM 52 N SER A 4 7.683 7.615 3.104 1.00 6.78 N ATOM 53 CA SER A 4 7.472 8.405 1.906 1.00 6.66 C ATOM 54 C SER A 4 6.073 8.143 1.363 1.00 5.87 C ATOM 55 O SER A 4 5.621 8.777 0.407 1.00 6.04 O ATOM 56 CB SER A 4 8.536 8.048 0.871 1.00 7.24 C ATOM 57 OG SER A 4 8.721 6.642 0.811 1.00 7.87 O ATOM 0 H SER A 4 7.861 6.626 2.926 1.00 6.78 H new ATOM 0 HA SER A 4 7.557 9.466 2.139 1.00 6.66 H new ATOM 0 HB2 SER A 4 8.239 8.424 -0.108 1.00 7.24 H new ATOM 0 HB3 SER A 4 9.478 8.534 1.127 1.00 7.24 H new ATOM 0 HG SER A 4 9.405 6.430 0.142 1.00 7.87 H new ATOM 63 N GLY A 5 5.394 7.207 2.008 1.00 5.33 N ATOM 64 CA GLY A 5 4.070 6.804 1.594 1.00 4.84 C ATOM 65 C GLY A 5 3.941 5.298 1.576 1.00 4.13 C ATOM 66 O GLY A 5 3.003 4.731 2.139 1.00 4.49 O ATOM 0 H GLY A 5 5.747 6.712 2.827 1.00 5.33 H new ATOM 0 HA2 GLY A 5 3.329 7.228 2.272 1.00 4.84 H new ATOM 0 HA3 GLY A 5 3.859 7.202 0.602 1.00 4.84 H new ATOM 70 N GLY A 6 4.913 4.649 0.960 1.00 3.56 N ATOM 71 CA GLY A 6 4.897 3.205 0.849 1.00 3.26 C ATOM 72 C GLY A 6 5.343 2.758 -0.516 1.00 2.41 C ATOM 73 O GLY A 6 6.206 1.891 -0.654 1.00 2.70 O ATOM 0 H GLY A 6 5.721 5.100 0.530 1.00 3.56 H new ATOM 0 HA2 GLY A 6 5.550 2.772 1.607 1.00 3.26 H new ATOM 0 HA3 GLY A 6 3.891 2.834 1.045 1.00 3.26 H new ATOM 77 N CYS A 7 4.750 3.360 -1.524 1.00 1.63 N ATOM 78 CA CYS A 7 5.091 3.070 -2.897 1.00 0.88 C ATOM 79 C CYS A 7 4.691 4.249 -3.768 1.00 0.58 C ATOM 80 O CYS A 7 5.365 5.281 -3.790 1.00 0.75 O ATOM 81 CB CYS A 7 4.370 1.796 -3.357 1.00 0.51 C ATOM 82 SG CYS A 7 4.937 1.128 -4.951 1.00 1.33 S ATOM 0 H CYS A 7 4.019 4.063 -1.414 1.00 1.63 H new ATOM 0 HA CYS A 7 6.165 2.908 -2.983 1.00 0.88 H new ATOM 0 HB2 CYS A 7 4.496 1.029 -2.593 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.302 2.005 -3.426 1.00 0.51 H new ATOM 87 N VAL A 8 3.580 4.090 -4.469 1.00 0.59 N ATOM 88 CA VAL A 8 3.031 5.137 -5.307 1.00 0.57 C ATOM 89 C VAL A 8 2.015 5.956 -4.513 1.00 0.57 C ATOM 90 O VAL A 8 1.689 5.612 -3.377 1.00 0.65 O ATOM 91 CB VAL A 8 2.349 4.532 -6.552 1.00 0.88 C ATOM 92 CG1 VAL A 8 2.376 5.511 -7.703 1.00 1.16 C ATOM 93 CG2 VAL A 8 3.009 3.221 -6.944 1.00 0.96 C ATOM 0 H VAL A 8 3.034 3.228 -4.471 1.00 0.59 H new ATOM 0 HA VAL A 8 3.845 5.784 -5.633 1.00 0.57 H new ATOM 0 HB VAL A 8 1.308 4.326 -6.304 1.00 0.88 H new ATOM 0 HG11 VAL A 8 1.890 5.065 -8.571 1.00 1.16 H new ATOM 0 HG12 VAL A 8 1.848 6.421 -7.419 1.00 1.16 H new ATOM 0 HG13 VAL A 8 3.410 5.754 -7.950 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.512 2.812 -7.824 1.00 0.96 H new ATOM 0 HG22 VAL A 8 4.061 3.396 -7.170 1.00 0.96 H new ATOM 0 HG23 VAL A 8 2.928 2.512 -6.120 1.00 0.96 H new ATOM 103 N ALA A 9 1.517 7.033 -5.102 1.00 0.73 N ATOM 104 CA ALA A 9 0.424 7.783 -4.499 1.00 0.90 C ATOM 105 C ALA A 9 -0.840 6.930 -4.517 1.00 0.93 C ATOM 106 O ALA A 9 -1.401 6.663 -5.581 1.00 1.91 O ATOM 107 CB ALA A 9 0.201 9.095 -5.243 1.00 1.18 C ATOM 0 H ALA A 9 1.849 7.406 -5.991 1.00 0.73 H new ATOM 0 HA ALA A 9 0.678 8.025 -3.467 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.619 9.642 -4.778 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.109 9.697 -5.200 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.046 8.886 -6.284 1.00 1.18 H new ATOM 113 N GLY A 10 -1.266 6.477 -3.343 1.00 0.53 N ATOM 114 CA GLY A 10 -2.376 5.548 -3.265 1.00 0.42 C ATOM 115 C GLY A 10 -1.899 4.112 -3.175 1.00 0.35 C ATOM 116 O GLY A 10 -2.697 3.175 -3.219 1.00 0.46 O ATOM 0 H GLY A 10 -0.861 6.737 -2.444 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.988 5.784 -2.394 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -3.012 5.666 -4.142 1.00 0.42 H new ATOM 120 N TYR A 11 -0.590 3.937 -3.057 1.00 0.31 N ATOM 121 CA TYR A 11 -0.008 2.610 -2.940 1.00 0.30 C ATOM 122 C TYR A 11 0.844 2.486 -1.686 1.00 0.38 C ATOM 123 O TYR A 11 1.900 3.108 -1.562 1.00 0.60 O ATOM 124 CB TYR A 11 0.838 2.264 -4.168 1.00 0.31 C ATOM 125 CG TYR A 11 0.098 1.503 -5.242 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.674 2.155 -6.193 1.00 0.46 C ATOM 127 CD2 TYR A 11 0.182 0.121 -5.301 1.00 0.31 C ATOM 128 CE1 TYR A 11 -1.338 1.448 -7.177 1.00 0.51 C ATOM 129 CE2 TYR A 11 -0.474 -0.593 -6.279 1.00 0.35 C ATOM 130 CZ TYR A 11 -1.236 0.073 -7.214 1.00 0.38 C ATOM 131 OH TYR A 11 -1.892 -0.641 -8.194 1.00 0.50 O ATOM 0 H TYR A 11 0.088 4.699 -3.040 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.837 1.906 -2.872 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.228 3.187 -4.597 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.697 1.674 -3.848 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.757 3.231 -6.164 1.00 0.46 H new ATOM 0 HD2 TYR A 11 0.773 -0.406 -4.566 1.00 0.31 H new ATOM 0 HE1 TYR A 11 -1.933 1.969 -7.913 1.00 0.51 H new ATOM 0 HE2 TYR A 11 -0.392 -1.669 -6.313 1.00 0.35 H new ATOM 0 HH TYR A 11 -1.714 -1.597 -8.077 1.00 0.50 H new ATOM 141 N MET A 12 0.375 1.670 -0.767 1.00 0.41 N ATOM 142 CA MET A 12 1.112 1.347 0.435 1.00 0.48 C ATOM 143 C MET A 12 2.106 0.231 0.130 1.00 0.45 C ATOM 144 O MET A 12 2.103 -0.319 -0.971 1.00 0.59 O ATOM 145 CB MET A 12 0.141 0.907 1.531 1.00 0.57 C ATOM 146 CG MET A 12 -0.734 -0.281 1.134 1.00 0.63 C ATOM 147 SD MET A 12 -1.838 -0.808 2.457 1.00 1.00 S ATOM 148 CE MET A 12 -0.649 -1.233 3.728 1.00 1.75 C ATOM 0 H MET A 12 -0.533 1.210 -0.833 1.00 0.41 H new ATOM 0 HA MET A 12 1.656 2.226 0.782 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.709 0.647 2.424 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.501 1.748 1.795 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.325 -0.014 0.258 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.096 -1.116 0.845 1.00 0.63 H new ATOM 0 HE1 MET A 12 -1.000 -2.107 4.277 1.00 1.75 H new ATOM 0 HE2 MET A 12 0.313 -1.456 3.266 1.00 1.75 H new ATOM 0 HE3 MET A 12 -0.536 -0.395 4.415 1.00 1.75 H new ATOM 158 N ARG A 13 2.948 -0.109 1.091 1.00 0.52 N ATOM 159 CA ARG A 13 3.909 -1.185 0.895 1.00 0.53 C ATOM 160 C ARG A 13 3.535 -2.389 1.748 1.00 0.52 C ATOM 161 O ARG A 13 3.089 -2.236 2.889 1.00 0.83 O ATOM 162 CB ARG A 13 5.326 -0.727 1.251 1.00 0.72 C ATOM 163 CG ARG A 13 6.409 -1.626 0.673 1.00 1.27 C ATOM 164 CD ARG A 13 7.711 -1.511 1.445 1.00 1.36 C ATOM 165 NE ARG A 13 7.597 -2.106 2.775 1.00 1.42 N ATOM 166 CZ ARG A 13 8.494 -1.941 3.745 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.604 -1.251 3.522 1.00 2.38 N ATOM 168 NH2 ARG A 13 8.286 -2.485 4.934 1.00 2.51 N ATOM 0 H ARG A 13 2.988 0.338 2.007 1.00 0.52 H new ATOM 0 HA ARG A 13 3.887 -1.466 -0.158 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.474 0.290 0.887 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.429 -0.696 2.336 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.068 -2.661 0.688 1.00 1.27 H new ATOM 0 HG3 ARG A 13 6.581 -1.362 -0.371 1.00 1.27 H new ATOM 0 HD2 ARG A 13 8.509 -2.005 0.891 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.990 -0.461 1.537 1.00 1.36 H new ATOM 0 HE ARG A 13 6.780 -2.683 2.972 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.775 -0.843 2.603 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.287 -1.128 4.269 1.00 2.38 H new ATOM 0 HH21 ARG A 13 7.440 -3.029 5.105 1.00 2.51 H new ATOM 0 HH22 ARG A 13 8.972 -2.360 5.679 1.00 2.51 H new ATOM 182 N THR A 14 3.714 -3.580 1.198 1.00 0.37 N ATOM 183 CA THR A 14 3.445 -4.806 1.929 1.00 0.48 C ATOM 184 C THR A 14 4.726 -5.284 2.612 1.00 0.43 C ATOM 185 O THR A 14 5.804 -4.735 2.359 1.00 0.39 O ATOM 186 CB THR A 14 2.914 -5.911 0.984 1.00 0.64 C ATOM 187 OG1 THR A 14 3.941 -6.334 0.075 1.00 0.67 O ATOM 188 CG2 THR A 14 1.715 -5.414 0.194 1.00 0.80 C ATOM 0 H THR A 14 4.046 -3.723 0.244 1.00 0.37 H new ATOM 0 HA THR A 14 2.681 -4.601 2.678 1.00 0.48 H new ATOM 0 HB THR A 14 2.608 -6.757 1.599 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.908 -7.308 -0.025 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.358 -6.207 -0.463 1.00 0.80 H new ATOM 0 HG22 THR A 14 0.919 -5.128 0.882 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.006 -4.550 -0.404 1.00 0.80 H new ATOM 196 N PRO A 15 4.643 -6.302 3.485 1.00 0.58 N ATOM 197 CA PRO A 15 5.828 -6.883 4.128 1.00 0.62 C ATOM 198 C PRO A 15 6.652 -7.736 3.157 1.00 0.64 C ATOM 199 O PRO A 15 7.643 -8.357 3.539 1.00 0.83 O ATOM 200 CB PRO A 15 5.233 -7.748 5.240 1.00 0.81 C ATOM 201 CG PRO A 15 3.887 -8.132 4.738 1.00 1.15 C ATOM 202 CD PRO A 15 3.395 -6.962 3.929 1.00 0.81 C ATOM 0 HA PRO A 15 6.519 -6.121 4.489 1.00 0.62 H new ATOM 0 HB2 PRO A 15 5.850 -8.626 5.432 1.00 0.81 H new ATOM 0 HB3 PRO A 15 5.164 -7.196 6.177 1.00 0.81 H new ATOM 0 HG2 PRO A 15 3.941 -9.033 4.127 1.00 1.15 H new ATOM 0 HG3 PRO A 15 3.209 -8.347 5.564 1.00 1.15 H new ATOM 0 HD2 PRO A 15 2.789 -7.285 3.083 1.00 0.81 H new ATOM 0 HD3 PRO A 15 2.777 -6.292 4.527 1.00 0.81 H new ATOM 210 N ASP A 16 6.226 -7.762 1.899 1.00 0.61 N ATOM 211 CA ASP A 16 6.937 -8.496 0.859 1.00 0.75 C ATOM 212 C ASP A 16 7.926 -7.576 0.164 1.00 0.71 C ATOM 213 O ASP A 16 8.814 -8.029 -0.558 1.00 0.95 O ATOM 214 CB ASP A 16 5.961 -9.043 -0.189 1.00 0.90 C ATOM 215 CG ASP A 16 4.768 -9.744 0.417 1.00 1.42 C ATOM 216 OD1 ASP A 16 4.911 -10.901 0.868 1.00 1.81 O ATOM 217 OD2 ASP A 16 3.677 -9.137 0.434 1.00 2.10 O ATOM 0 H ASP A 16 5.388 -7.281 1.574 1.00 0.61 H new ATOM 0 HA ASP A 16 7.460 -9.327 1.332 1.00 0.75 H new ATOM 0 HB2 ASP A 16 5.612 -8.222 -0.815 1.00 0.90 H new ATOM 0 HB3 ASP A 16 6.490 -9.738 -0.841 1.00 0.90 H new ATOM 222 N GLY A 17 7.752 -6.278 0.378 1.00 0.52 N ATOM 223 CA GLY A 17 8.544 -5.294 -0.337 1.00 0.62 C ATOM 224 C GLY A 17 7.823 -4.796 -1.575 1.00 0.56 C ATOM 225 O GLY A 17 8.336 -3.961 -2.316 1.00 0.86 O ATOM 0 H GLY A 17 7.076 -5.888 1.035 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.763 -4.453 0.321 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.500 -5.732 -0.623 1.00 0.62 H new ATOM 229 N ARG A 18 6.624 -5.327 -1.791 1.00 0.45 N ATOM 230 CA ARG A 18 5.803 -4.945 -2.932 1.00 0.49 C ATOM 231 C ARG A 18 4.791 -3.884 -2.526 1.00 0.38 C ATOM 232 O ARG A 18 4.749 -3.464 -1.370 1.00 0.50 O ATOM 233 CB ARG A 18 5.077 -6.159 -3.511 1.00 0.72 C ATOM 234 CG ARG A 18 5.934 -7.025 -4.429 1.00 1.54 C ATOM 235 CD ARG A 18 7.051 -7.749 -3.688 1.00 2.10 C ATOM 236 NE ARG A 18 7.826 -8.603 -4.586 1.00 2.61 N ATOM 237 CZ ARG A 18 8.569 -9.633 -4.187 1.00 3.23 C ATOM 238 NH1 ARG A 18 8.700 -9.905 -2.896 1.00 3.54 N ATOM 239 NH2 ARG A 18 9.206 -10.377 -5.079 1.00 3.91 N ATOM 0 H ARG A 18 6.198 -6.028 -1.185 1.00 0.45 H new ATOM 0 HA ARG A 18 6.461 -4.535 -3.698 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.710 -6.774 -2.689 1.00 0.72 H new ATOM 0 HB3 ARG A 18 4.204 -5.815 -4.066 1.00 0.72 H new ATOM 0 HG2 ARG A 18 5.299 -7.759 -4.925 1.00 1.54 H new ATOM 0 HG3 ARG A 18 6.368 -6.400 -5.209 1.00 1.54 H new ATOM 0 HD2 ARG A 18 7.711 -7.019 -3.220 1.00 2.10 H new ATOM 0 HD3 ARG A 18 6.625 -8.354 -2.887 1.00 2.10 H new ATOM 0 HE ARG A 18 7.796 -8.396 -5.584 1.00 2.61 H new ATOM 0 HH11 ARG A 18 8.230 -9.324 -2.202 1.00 3.54 H new ATOM 0 HH12 ARG A 18 9.271 -10.696 -2.597 1.00 3.54 H new ATOM 0 HH21 ARG A 18 9.127 -10.161 -6.073 1.00 3.91 H new ATOM 0 HH22 ARG A 18 9.775 -11.166 -4.772 1.00 3.91 H new ATOM 253 N CYS A 19 3.973 -3.460 -3.471 1.00 0.33 N ATOM 254 CA CYS A 19 3.032 -2.382 -3.221 1.00 0.36 C ATOM 255 C CYS A 19 1.591 -2.900 -3.203 1.00 0.39 C ATOM 256 O CYS A 19 1.266 -3.888 -3.867 1.00 0.56 O ATOM 257 CB CYS A 19 3.202 -1.296 -4.288 1.00 0.51 C ATOM 258 SG CYS A 19 4.947 -0.879 -4.650 1.00 0.57 S ATOM 0 H CYS A 19 3.940 -3.843 -4.416 1.00 0.33 H new ATOM 0 HA CYS A 19 3.241 -1.956 -2.239 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.719 -1.625 -5.208 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.684 -0.395 -3.961 1.00 0.51 H new ATOM 263 N LYS A 20 0.745 -2.235 -2.425 1.00 0.36 N ATOM 264 CA LYS A 20 -0.676 -2.550 -2.355 1.00 0.44 C ATOM 265 C LYS A 20 -1.464 -1.245 -2.428 1.00 0.37 C ATOM 266 O LYS A 20 -1.111 -0.283 -1.762 1.00 0.34 O ATOM 267 CB LYS A 20 -1.020 -3.275 -1.046 1.00 0.58 C ATOM 268 CG LYS A 20 -2.477 -3.710 -0.977 1.00 1.13 C ATOM 269 CD LYS A 20 -3.088 -3.474 0.394 1.00 1.45 C ATOM 270 CE LYS A 20 -2.577 -4.454 1.435 1.00 2.03 C ATOM 271 NZ LYS A 20 -3.446 -4.471 2.643 1.00 2.73 N ATOM 0 H LYS A 20 1.026 -1.461 -1.824 1.00 0.36 H new ATOM 0 HA LYS A 20 -0.934 -3.207 -3.185 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.379 -4.150 -0.942 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.802 -2.618 -0.204 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.052 -3.166 -1.726 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -2.549 -4.769 -1.227 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -2.866 -2.457 0.717 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -4.173 -3.556 0.324 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -2.533 -5.454 1.004 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -1.560 -4.185 1.721 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -3.023 -5.086 3.367 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -3.536 -3.506 3.019 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -4.387 -4.833 2.389 1.00 2.73 H new ATOM 285 N PRO A 21 -2.515 -1.165 -3.241 1.00 0.42 N ATOM 286 CA PRO A 21 -3.308 0.060 -3.357 1.00 0.42 C ATOM 287 C PRO A 21 -4.300 0.242 -2.210 1.00 0.36 C ATOM 288 O PRO A 21 -5.094 -0.648 -1.899 1.00 0.36 O ATOM 289 CB PRO A 21 -4.032 -0.131 -4.674 1.00 0.53 C ATOM 290 CG PRO A 21 -4.199 -1.607 -4.806 1.00 0.57 C ATOM 291 CD PRO A 21 -3.008 -2.232 -4.132 1.00 0.53 C ATOM 0 HA PRO A 21 -2.687 0.955 -3.316 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -4.996 0.378 -4.673 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.457 0.278 -5.505 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.127 -1.936 -4.338 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.250 -1.900 -5.855 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.287 -3.125 -3.572 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.250 -2.533 -4.855 1.00 0.53 H new ATOM 299 N THR A 22 -4.282 1.423 -1.619 1.00 0.42 N ATOM 300 CA THR A 22 -5.078 1.713 -0.436 1.00 0.47 C ATOM 301 C THR A 22 -6.552 1.948 -0.778 1.00 0.38 C ATOM 302 O THR A 22 -7.345 2.362 0.077 1.00 0.42 O ATOM 303 CB THR A 22 -4.520 2.945 0.303 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.306 4.018 -0.624 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.216 2.606 1.007 1.00 1.11 C ATOM 0 H THR A 22 -3.717 2.208 -1.943 1.00 0.42 H new ATOM 0 HA THR A 22 -5.016 0.838 0.211 1.00 0.47 H new ATOM 0 HB THR A 22 -5.249 3.255 1.052 1.00 0.70 H new ATOM 0 HG1 THR A 22 -3.953 4.797 -0.146 1.00 1.58 H new ATOM 0 HG21 THR A 22 -2.840 3.490 1.522 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.390 1.810 1.732 1.00 1.11 H new ATOM 0 HG23 THR A 22 -2.482 2.274 0.273 1.00 1.11 H new ATOM 313 N PHE A 23 -6.930 1.640 -2.014 1.00 0.36 N ATOM 314 CA PHE A 23 -8.294 1.891 -2.464 1.00 0.43 C ATOM 315 C PHE A 23 -9.259 0.992 -1.699 1.00 0.34 C ATOM 316 O PHE A 23 -10.331 1.423 -1.269 1.00 0.43 O ATOM 317 CB PHE A 23 -8.430 1.675 -3.984 1.00 0.58 C ATOM 318 CG PHE A 23 -8.676 0.248 -4.404 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.625 -0.637 -4.578 1.00 0.58 C ATOM 320 CD2 PHE A 23 -9.971 -0.210 -4.618 1.00 0.73 C ATOM 321 CE1 PHE A 23 -7.857 -1.948 -4.961 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.209 -1.517 -5.001 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.150 -2.388 -5.170 1.00 0.81 C ATOM 0 H PHE A 23 -6.319 1.221 -2.715 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.542 2.933 -2.261 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.249 2.293 -4.352 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.521 2.029 -4.469 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.612 -0.301 -4.413 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.803 0.465 -4.483 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.027 -2.626 -5.096 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.221 -1.856 -5.168 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.332 -3.411 -5.465 1.00 0.81 H new ATOM 333 N TYR A 24 -8.864 -0.254 -1.483 1.00 0.32 N ATOM 334 CA TYR A 24 -9.721 -1.173 -0.773 1.00 0.47 C ATOM 335 C TYR A 24 -9.501 -1.028 0.722 1.00 0.45 C ATOM 336 O TYR A 24 -10.218 -1.615 1.520 1.00 0.65 O ATOM 337 CB TYR A 24 -9.525 -2.618 -1.250 1.00 0.90 C ATOM 338 CG TYR A 24 -8.523 -3.416 -0.459 1.00 0.58 C ATOM 339 CD1 TYR A 24 -7.169 -3.350 -0.736 1.00 0.70 C ATOM 340 CD2 TYR A 24 -8.947 -4.243 0.568 1.00 1.31 C ATOM 341 CE1 TYR A 24 -6.259 -4.085 -0.006 1.00 1.56 C ATOM 342 CE2 TYR A 24 -8.050 -4.982 1.307 1.00 2.25 C ATOM 343 CZ TYR A 24 -6.701 -4.903 1.015 1.00 2.37 C ATOM 344 OH TYR A 24 -5.783 -5.631 1.745 1.00 3.35 O ATOM 0 H TYR A 24 -7.970 -0.641 -1.786 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.759 -0.922 -0.991 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -10.486 -3.131 -1.214 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.212 -2.601 -2.294 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -6.820 -2.714 -1.536 1.00 0.70 H new ATOM 0 HD2 TYR A 24 -10.001 -4.310 0.794 1.00 1.31 H new ATOM 0 HE1 TYR A 24 -5.205 -4.021 -0.232 1.00 1.56 H new ATOM 0 HE2 TYR A 24 -8.397 -5.618 2.108 1.00 2.25 H new ATOM 0 HH TYR A 24 -6.250 -6.156 2.428 1.00 3.35 H new ATOM 354 N GLN A 25 -8.537 -0.197 1.093 1.00 0.43 N ATOM 355 CA GLN A 25 -8.307 0.109 2.492 1.00 0.67 C ATOM 356 C GLN A 25 -9.349 1.111 2.958 1.00 0.70 C ATOM 357 O GLN A 25 -9.749 1.115 4.122 1.00 0.96 O ATOM 358 CB GLN A 25 -6.900 0.680 2.709 1.00 0.79 C ATOM 359 CG GLN A 25 -5.774 -0.306 2.442 1.00 0.91 C ATOM 360 CD GLN A 25 -5.821 -1.505 3.365 1.00 1.32 C ATOM 361 OE1 GLN A 25 -6.421 -2.527 3.043 1.00 1.87 O ATOM 362 NE2 GLN A 25 -5.202 -1.383 4.532 1.00 2.12 N ATOM 0 H GLN A 25 -7.905 0.274 0.445 1.00 0.43 H new ATOM 0 HA GLN A 25 -8.388 -0.811 3.071 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -6.769 1.547 2.061 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -6.820 1.035 3.736 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -5.831 -0.646 1.408 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -4.816 0.201 2.559 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -4.714 -0.517 4.763 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -5.214 -2.155 5.199 1.00 2.12 H new ATOM 371 N LEU A 26 -9.790 1.963 2.039 1.00 0.59 N ATOM 372 CA LEU A 26 -10.834 2.931 2.352 1.00 0.83 C ATOM 373 C LEU A 26 -12.234 2.331 2.198 1.00 0.81 C ATOM 374 O LEU A 26 -13.151 2.710 2.927 1.00 1.07 O ATOM 375 CB LEU A 26 -10.682 4.209 1.507 1.00 1.04 C ATOM 376 CG LEU A 26 -10.591 4.019 -0.008 1.00 0.91 C ATOM 377 CD1 LEU A 26 -11.961 4.145 -0.653 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.618 5.016 -0.620 1.00 1.17 C ATOM 0 H LEU A 26 -9.445 2.003 1.080 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.713 3.205 3.400 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.530 4.861 1.719 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.786 4.733 1.839 1.00 1.04 H new ATOM 0 HG LEU A 26 -10.216 3.014 -0.199 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -11.870 4.006 -1.730 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.627 3.385 -0.244 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -12.370 5.134 -0.448 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -9.569 4.862 -1.698 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.959 6.031 -0.413 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.628 4.870 -0.188 1.00 1.17 H new ATOM 390 N ILE A 27 -12.408 1.403 1.258 1.00 0.57 N ATOM 391 CA ILE A 27 -13.721 0.777 1.063 1.00 0.65 C ATOM 392 C ILE A 27 -13.972 -0.387 2.023 1.00 0.74 C ATOM 393 O ILE A 27 -15.123 -0.658 2.374 1.00 1.01 O ATOM 394 CB ILE A 27 -13.937 0.283 -0.380 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.725 -0.488 -0.878 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.256 1.456 -1.296 1.00 1.53 C ATOM 397 CD1 ILE A 27 -12.841 -0.922 -2.315 1.00 1.59 C ATOM 0 H ILE A 27 -11.676 1.071 0.630 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.436 1.571 1.277 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.787 -0.399 -0.389 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.837 0.133 -0.765 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -12.581 -1.368 -0.251 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.406 1.093 -2.313 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.163 1.952 -0.950 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -13.427 2.164 -1.282 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -11.942 -1.466 -2.604 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.710 -1.569 -2.431 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -12.955 -0.045 -2.952 1.00 1.59 H new ATOM 409 N THR A 28 -12.916 -1.072 2.443 1.00 0.76 N ATOM 410 CA THR A 28 -13.072 -2.230 3.310 1.00 1.06 C ATOM 411 C THR A 28 -12.692 -1.886 4.749 1.00 1.57 C ATOM 412 O THR A 28 -11.497 -1.986 5.099 1.00 2.06 O ATOM 413 CB THR A 28 -12.225 -3.421 2.817 1.00 1.31 C ATOM 414 OG1 THR A 28 -12.297 -3.505 1.385 1.00 2.14 O ATOM 415 CG2 THR A 28 -12.724 -4.723 3.431 1.00 1.54 C ATOM 416 OXT THR A 28 -13.594 -1.499 5.523 1.00 2.21 O ATOM 0 H THR A 28 -11.951 -0.848 2.200 1.00 0.76 H new ATOM 0 HA THR A 28 -14.123 -2.519 3.279 1.00 1.06 H new ATOM 0 HB THR A 28 -11.191 -3.264 3.123 1.00 1.31 H new ATOM 0 HG1 THR A 28 -11.643 -2.892 0.988 1.00 2.14 H new ATOM 0 HG21 THR A 28 -12.114 -5.552 3.072 1.00 1.54 H new ATOM 0 HG22 THR A 28 -12.652 -4.664 4.517 1.00 1.54 H new ATOM 0 HG23 THR A 28 -13.763 -4.886 3.144 1.00 1.54 H new TER 424 THR A 28