USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot 138:sc= 0.551! USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.633! C(o=-4.5!,f=-8.2!) USER MOD Set 1.3: A 30 CYS SG : rot -61:sc= -4.37 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot -39:sc= -0.149 USER MOD Single : A 11 THR OG1 : rot 92:sc= 0.964 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.438 X(o=-0.44,f=-0.34) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 -1.078 -2.614 -2.592 1.00 10.00 N ATOM 31 CA ALA A 3 -2.132 -3.295 -1.885 1.00 10.00 C ATOM 32 C ALA A 3 -3.146 -2.322 -1.327 1.00 10.00 C ATOM 33 O ALA A 3 -4.323 -2.483 -1.595 1.00 10.00 O ATOM 34 CB ALA A 3 -1.553 -4.118 -0.749 1.00 10.00 C ATOM 0 HA ALA A 3 -2.636 -3.948 -2.598 1.00 10.00 H new ATOM 0 HB1 ALA A 3 -2.359 -4.628 -0.222 1.00 10.00 H new ATOM 0 HB2 ALA A 3 -0.859 -4.856 -1.151 1.00 10.00 H new ATOM 0 HB3 ALA A 3 -1.025 -3.462 -0.057 1.00 10.00 H new ATOM 40 N GLN A 4 -2.684 -1.257 -0.659 1.00 10.00 N ATOM 41 CA GLN A 4 -3.560 -0.205 -0.144 1.00 10.00 C ATOM 42 C GLN A 4 -4.563 0.286 -1.194 1.00 10.00 C ATOM 43 O GLN A 4 -5.678 0.675 -0.865 1.00 10.00 O ATOM 44 CB GLN A 4 -2.712 0.980 0.359 1.00 10.00 C ATOM 45 CG GLN A 4 -3.106 1.373 1.787 1.00 10.00 C ATOM 46 CD GLN A 4 -4.109 2.517 1.803 1.00 10.00 C ATOM 47 OE1 GLN A 4 -3.795 3.645 1.455 1.00 10.00 O ATOM 48 NE2 GLN A 4 -5.328 2.249 2.210 1.00 10.00 N ATOM 0 H GLN A 4 -1.695 -1.104 -0.463 1.00 10.00 H new ATOM 0 HA GLN A 4 -4.133 -0.633 0.679 1.00 10.00 H new ATOM 0 HB2 GLN A 4 -1.656 0.713 0.330 1.00 10.00 H new ATOM 0 HB3 GLN A 4 -2.844 1.834 -0.306 1.00 10.00 H new ATOM 0 HG2 GLN A 4 -3.532 0.509 2.297 1.00 10.00 H new ATOM 0 HG3 GLN A 4 -2.215 1.664 2.343 1.00 10.00 H new ATOM 0 HE21 GLN A 4 -5.573 1.301 2.497 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -6.030 2.988 2.239 1.00 10.00 H new ATOM 57 N PHE A 5 -4.154 0.235 -2.463 1.00 10.00 N ATOM 58 CA PHE A 5 -4.992 0.523 -3.599 1.00 10.00 C ATOM 59 C PHE A 5 -5.779 -0.682 -4.075 1.00 10.00 C ATOM 60 O PHE A 5 -6.961 -0.554 -4.344 1.00 10.00 O ATOM 61 CB PHE A 5 -4.077 0.974 -4.724 1.00 10.00 C ATOM 62 CG PHE A 5 -4.804 1.590 -5.871 1.00 10.00 C ATOM 63 CD1 PHE A 5 -5.507 0.791 -6.794 1.00 10.00 C ATOM 64 CD2 PHE A 5 -4.745 2.974 -6.031 1.00 10.00 C ATOM 65 CE1 PHE A 5 -6.172 1.385 -7.867 1.00 10.00 C ATOM 66 CE2 PHE A 5 -5.366 3.548 -7.136 1.00 10.00 C ATOM 67 CZ PHE A 5 -6.117 2.774 -8.035 1.00 10.00 C ATOM 0 H PHE A 5 -3.200 -0.017 -2.722 1.00 10.00 H new ATOM 0 HA PHE A 5 -5.717 1.284 -3.309 1.00 10.00 H new ATOM 0 HB2 PHE A 5 -3.358 1.693 -4.331 1.00 10.00 H new ATOM 0 HB3 PHE A 5 -3.507 0.117 -5.083 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -5.531 -0.282 -6.671 1.00 10.00 H new ATOM 0 HD2 PHE A 5 -4.227 3.589 -5.310 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -6.727 0.776 -8.565 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -5.268 4.610 -7.306 1.00 10.00 H new ATOM 0 HZ PHE A 5 -6.648 3.246 -8.849 1.00 10.00 H new ATOM 77 N LYS A 6 -5.155 -1.858 -4.190 1.00 10.00 N ATOM 78 CA LYS A 6 -5.837 -3.097 -4.557 1.00 10.00 C ATOM 79 C LYS A 6 -6.999 -3.392 -3.625 1.00 10.00 C ATOM 80 O LYS A 6 -7.984 -3.944 -4.077 1.00 10.00 O ATOM 81 CB LYS A 6 -4.847 -4.268 -4.587 1.00 10.00 C ATOM 82 CG LYS A 6 -4.660 -4.764 -6.020 1.00 10.00 C ATOM 83 CD LYS A 6 -3.662 -5.925 -6.060 1.00 10.00 C ATOM 84 CE LYS A 6 -3.016 -6.032 -7.446 1.00 10.00 C ATOM 85 NZ LYS A 6 -1.650 -6.603 -7.344 1.00 10.00 N ATOM 0 H LYS A 6 -4.155 -1.975 -4.029 1.00 10.00 H new ATOM 0 HA LYS A 6 -6.248 -2.967 -5.558 1.00 10.00 H new ATOM 0 HB2 LYS A 6 -3.888 -3.954 -4.175 1.00 10.00 H new ATOM 0 HB3 LYS A 6 -5.213 -5.080 -3.958 1.00 10.00 H new ATOM 0 HG2 LYS A 6 -5.618 -5.086 -6.427 1.00 10.00 H new ATOM 0 HG3 LYS A 6 -4.304 -3.949 -6.650 1.00 10.00 H new ATOM 0 HD2 LYS A 6 -2.891 -5.776 -5.304 1.00 10.00 H new ATOM 0 HD3 LYS A 6 -4.171 -6.858 -5.817 1.00 10.00 H new ATOM 0 HE2 LYS A 6 -3.631 -6.659 -8.092 1.00 10.00 H new ATOM 0 HE3 LYS A 6 -2.970 -5.046 -7.909 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 -1.229 -6.668 -8.293 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 -1.061 -5.990 -6.745 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 -1.701 -7.552 -6.923 1.00 10.00 H new ATOM 99 N GLU A 7 -6.926 -2.948 -2.378 1.00 10.00 N ATOM 100 CA GLU A 7 -8.005 -3.056 -1.426 1.00 10.00 C ATOM 101 C GLU A 7 -9.045 -1.992 -1.681 1.00 10.00 C ATOM 102 O GLU A 7 -10.216 -2.289 -1.608 1.00 10.00 O ATOM 103 CB GLU A 7 -7.485 -2.946 0.007 1.00 10.00 C ATOM 104 CG GLU A 7 -6.982 -4.306 0.495 1.00 10.00 C ATOM 105 CD GLU A 7 -6.571 -4.231 1.969 1.00 10.00 C ATOM 106 OE1 GLU A 7 -5.475 -3.676 2.225 1.00 10.00 O ATOM 107 OE2 GLU A 7 -7.360 -4.706 2.816 1.00 10.00 O ATOM 0 H GLU A 7 -6.095 -2.494 -1.999 1.00 10.00 H new ATOM 0 HA GLU A 7 -8.464 -4.036 -1.551 1.00 10.00 H new ATOM 0 HB2 GLU A 7 -6.678 -2.214 0.053 1.00 10.00 H new ATOM 0 HB3 GLU A 7 -8.279 -2.587 0.663 1.00 10.00 H new ATOM 0 HG2 GLU A 7 -7.763 -5.056 0.367 1.00 10.00 H new ATOM 0 HG3 GLU A 7 -6.132 -4.624 -0.109 1.00 10.00 H new ATOM 114 N CYS A 8 -8.669 -0.783 -2.071 1.00 10.00 N ATOM 115 CA CYS A 8 -9.634 0.241 -2.406 1.00 10.00 C ATOM 116 C CYS A 8 -10.335 -0.108 -3.691 1.00 10.00 C ATOM 117 O CYS A 8 -11.527 0.018 -3.732 1.00 10.00 O ATOM 118 CB CYS A 8 -8.942 1.585 -2.561 1.00 10.00 C ATOM 119 SG CYS A 8 -9.928 2.986 -1.973 1.00 10.00 S ATOM 0 H CYS A 8 -7.696 -0.491 -2.162 1.00 10.00 H new ATOM 0 HA CYS A 8 -10.365 0.303 -1.600 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -7.998 1.562 -2.016 1.00 10.00 H new ATOM 0 HB3 CYS A 8 -8.699 1.739 -3.612 1.00 10.00 H new ATOM 124 N TYR A 9 -9.663 -0.584 -4.721 1.00 10.00 N ATOM 125 CA TYR A 9 -10.243 -0.981 -5.988 1.00 10.00 C ATOM 126 C TYR A 9 -11.204 -2.140 -5.817 1.00 10.00 C ATOM 127 O TYR A 9 -12.348 -2.052 -6.247 1.00 10.00 O ATOM 128 CB TYR A 9 -9.096 -1.412 -6.900 1.00 10.00 C ATOM 129 CG TYR A 9 -9.464 -1.487 -8.351 1.00 10.00 C ATOM 130 CD1 TYR A 9 -10.058 -2.644 -8.884 1.00 10.00 C ATOM 131 CD2 TYR A 9 -9.194 -0.385 -9.171 1.00 10.00 C ATOM 132 CE1 TYR A 9 -10.347 -2.703 -10.255 1.00 10.00 C ATOM 133 CE2 TYR A 9 -9.481 -0.456 -10.529 1.00 10.00 C ATOM 134 CZ TYR A 9 -10.047 -1.594 -11.093 1.00 10.00 C ATOM 135 OH TYR A 9 -10.237 -1.560 -12.436 1.00 10.00 O ATOM 0 H TYR A 9 -8.651 -0.710 -4.695 1.00 10.00 H new ATOM 0 HA TYR A 9 -10.802 -0.146 -6.410 1.00 10.00 H new ATOM 0 HB2 TYR A 9 -8.269 -0.712 -6.782 1.00 10.00 H new ATOM 0 HB3 TYR A 9 -8.736 -2.389 -6.576 1.00 10.00 H new ATOM 0 HD1 TYR A 9 -10.290 -3.481 -8.243 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -8.766 0.513 -8.752 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -10.797 -3.591 -10.674 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -9.259 0.392 -11.160 1.00 10.00 H new ATOM 0 HH TYR A 9 -10.000 -2.429 -12.822 1.00 10.00 H new ATOM 145 N ASP A 10 -10.754 -3.216 -5.162 1.00 10.00 N ATOM 146 CA ASP A 10 -11.570 -4.401 -4.923 1.00 10.00 C ATOM 147 C ASP A 10 -12.787 -4.036 -4.077 1.00 10.00 C ATOM 148 O ASP A 10 -13.942 -4.311 -4.426 1.00 10.00 O ATOM 149 CB ASP A 10 -10.750 -5.472 -4.183 1.00 10.00 C ATOM 150 CG ASP A 10 -11.223 -6.896 -4.457 1.00 10.00 C ATOM 151 OD1 ASP A 10 -11.650 -7.166 -5.602 1.00 10.00 O ATOM 152 OD2 ASP A 10 -11.207 -7.706 -3.503 1.00 10.00 O ATOM 0 H ASP A 10 -9.809 -3.285 -4.783 1.00 10.00 H new ATOM 0 HA ASP A 10 -11.896 -4.794 -5.886 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -9.703 -5.383 -4.474 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -10.800 -5.281 -3.111 1.00 10.00 H new ATOM 157 N THR A 11 -12.531 -3.376 -2.945 1.00 10.00 N ATOM 158 CA THR A 11 -13.561 -2.959 -2.004 1.00 10.00 C ATOM 159 C THR A 11 -14.484 -1.932 -2.632 1.00 10.00 C ATOM 160 O THR A 11 -15.701 -2.079 -2.567 1.00 10.00 O ATOM 161 CB THR A 11 -12.925 -2.407 -0.729 1.00 10.00 C ATOM 162 OG1 THR A 11 -12.141 -3.437 -0.160 1.00 10.00 O ATOM 163 CG2 THR A 11 -13.921 -2.061 0.363 1.00 10.00 C ATOM 0 H THR A 11 -11.588 -3.115 -2.657 1.00 10.00 H new ATOM 0 HA THR A 11 -14.159 -3.832 -1.742 1.00 10.00 H new ATOM 0 HB THR A 11 -12.385 -1.509 -1.029 1.00 10.00 H new ATOM 0 HG1 THR A 11 -11.223 -3.375 -0.498 1.00 10.00 H new ATOM 0 HG21 THR A 11 -13.388 -1.676 1.233 1.00 10.00 H new ATOM 0 HG22 THR A 11 -14.613 -1.303 -0.003 1.00 10.00 H new ATOM 0 HG23 THR A 11 -14.477 -2.955 0.644 1.00 10.00 H new ATOM 171 N CYS A 12 -13.932 -0.942 -3.323 1.00 10.00 N ATOM 172 CA CYS A 12 -14.693 0.048 -4.051 1.00 10.00 C ATOM 173 C CYS A 12 -15.576 -0.663 -5.049 1.00 10.00 C ATOM 174 O CYS A 12 -16.768 -0.407 -5.075 1.00 10.00 O ATOM 175 CB CYS A 12 -13.802 1.066 -4.748 1.00 10.00 C ATOM 176 SG CYS A 12 -14.760 2.342 -5.548 1.00 10.00 S ATOM 0 H CYS A 12 -12.923 -0.808 -3.390 1.00 10.00 H new ATOM 0 HA CYS A 12 -15.301 0.609 -3.342 1.00 10.00 H new ATOM 0 HB2 CYS A 12 -13.128 1.519 -4.021 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -13.180 0.560 -5.487 1.00 10.00 H new ATOM 0 HG CYS A 12 -14.207 3.499 -5.334 1.00 10.00 H new ATOM 181 N HIS A 13 -15.052 -1.649 -5.795 1.00 10.00 N ATOM 182 CA HIS A 13 -15.821 -2.443 -6.739 1.00 10.00 C ATOM 183 C HIS A 13 -17.019 -3.065 -6.065 1.00 10.00 C ATOM 184 O HIS A 13 -18.054 -3.142 -6.702 1.00 10.00 O ATOM 185 CB HIS A 13 -14.972 -3.533 -7.381 1.00 10.00 C ATOM 186 CG HIS A 13 -15.376 -3.879 -8.788 1.00 10.00 C ATOM 187 ND1 HIS A 13 -15.625 -5.152 -9.238 1.00 10.00 N ATOM 188 CD2 HIS A 13 -15.488 -3.013 -9.844 1.00 10.00 C ATOM 189 CE1 HIS A 13 -15.913 -5.071 -10.553 1.00 10.00 C ATOM 190 NE2 HIS A 13 -15.854 -3.780 -10.944 1.00 10.00 N ATOM 0 H HIS A 13 -14.068 -1.913 -5.751 1.00 10.00 H new ATOM 0 HA HIS A 13 -16.161 -1.767 -7.524 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -13.930 -3.213 -7.382 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -15.029 -4.432 -6.767 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -15.324 -1.946 -9.825 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -16.153 -5.907 -11.193 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -16.045 -3.429 -11.882 1.00 10.00 H new ATOM 199 N LYS A 14 -16.896 -3.539 -4.829 1.00 10.00 N ATOM 200 CA LYS A 14 -18.017 -4.058 -4.044 1.00 10.00 C ATOM 201 C LYS A 14 -19.139 -3.046 -3.927 1.00 10.00 C ATOM 202 O LYS A 14 -20.152 -3.231 -4.588 1.00 10.00 O ATOM 203 CB LYS A 14 -17.528 -4.530 -2.671 1.00 10.00 C ATOM 204 CG LYS A 14 -17.705 -6.036 -2.526 1.00 10.00 C ATOM 205 CD LYS A 14 -16.567 -6.605 -1.681 1.00 10.00 C ATOM 206 CE LYS A 14 -16.711 -8.121 -1.579 1.00 10.00 C ATOM 207 NZ LYS A 14 -15.487 -8.722 -0.994 1.00 10.00 N ATOM 0 H LYS A 14 -16.004 -3.575 -4.336 1.00 10.00 H new ATOM 0 HA LYS A 14 -18.432 -4.918 -4.570 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -16.478 -4.268 -2.544 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -18.082 -4.016 -1.885 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -18.665 -6.256 -2.058 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -17.713 -6.508 -3.509 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -15.606 -6.351 -2.129 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -16.583 -6.161 -0.686 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -17.575 -8.369 -0.963 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -16.893 -8.542 -2.568 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -15.602 -9.754 -0.932 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -14.669 -8.501 -1.597 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -15.330 -8.333 -0.042 1.00 10.00 H new ATOM 221 N GLU A 15 -18.925 -1.965 -3.181 1.00 10.00 N ATOM 222 CA GLU A 15 -19.920 -0.891 -3.056 1.00 10.00 C ATOM 223 C GLU A 15 -20.264 -0.244 -4.410 1.00 10.00 C ATOM 224 O GLU A 15 -21.277 0.425 -4.594 1.00 10.00 O ATOM 225 CB GLU A 15 -19.394 0.184 -2.099 1.00 10.00 C ATOM 226 CG GLU A 15 -20.552 0.995 -1.499 1.00 10.00 C ATOM 227 CD GLU A 15 -20.230 1.449 -0.069 1.00 10.00 C ATOM 228 OE1 GLU A 15 -19.085 1.911 0.149 1.00 10.00 O ATOM 229 OE2 GLU A 15 -21.113 1.310 0.808 1.00 10.00 O ATOM 0 H GLU A 15 -18.069 -1.805 -2.650 1.00 10.00 H new ATOM 0 HA GLU A 15 -20.834 -1.339 -2.666 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -18.820 -0.284 -1.300 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -18.715 0.850 -2.631 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -20.751 1.866 -2.124 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -21.459 0.391 -1.496 1.00 10.00 H new ATOM 236 N CYS A 16 -19.414 -0.458 -5.415 1.00 10.00 N ATOM 237 CA CYS A 16 -19.624 0.015 -6.753 1.00 10.00 C ATOM 238 C CYS A 16 -20.634 -0.864 -7.451 1.00 10.00 C ATOM 239 O CYS A 16 -21.723 -0.417 -7.765 1.00 10.00 O ATOM 240 CB CYS A 16 -18.337 0.061 -7.552 1.00 10.00 C ATOM 241 SG CYS A 16 -18.556 0.870 -9.146 1.00 10.00 S ATOM 0 H CYS A 16 -18.544 -0.979 -5.302 1.00 10.00 H new ATOM 0 HA CYS A 16 -20.002 1.035 -6.687 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -17.575 0.589 -6.980 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -17.972 -0.954 -7.708 1.00 10.00 H new ATOM 246 N SER A 17 -20.274 -2.104 -7.781 1.00 10.00 N ATOM 247 CA SER A 17 -21.143 -3.087 -8.410 1.00 10.00 C ATOM 248 C SER A 17 -22.432 -3.255 -7.623 1.00 10.00 C ATOM 249 O SER A 17 -23.429 -3.624 -8.230 1.00 10.00 O ATOM 250 CB SER A 17 -20.471 -4.455 -8.490 1.00 10.00 C ATOM 251 OG SER A 17 -20.519 -4.934 -9.817 1.00 10.00 O ATOM 0 H SER A 17 -19.334 -2.460 -7.610 1.00 10.00 H new ATOM 0 HA SER A 17 -21.354 -2.717 -9.413 1.00 10.00 H new ATOM 0 HB2 SER A 17 -19.436 -4.382 -8.157 1.00 10.00 H new ATOM 0 HB3 SER A 17 -20.972 -5.156 -7.822 1.00 10.00 H new ATOM 0 HG SER A 17 -20.085 -5.811 -9.864 1.00 10.00 H new ATOM 257 N ASP A 18 -22.429 -2.944 -6.319 1.00 10.00 N ATOM 258 CA ASP A 18 -23.625 -2.883 -5.474 1.00 10.00 C ATOM 259 C ASP A 18 -24.704 -2.004 -6.103 1.00 10.00 C ATOM 260 O ASP A 18 -25.887 -2.347 -6.108 1.00 10.00 O ATOM 261 CB ASP A 18 -23.282 -2.338 -4.081 1.00 10.00 C ATOM 262 CG ASP A 18 -24.479 -1.735 -3.325 1.00 10.00 C ATOM 263 OD1 ASP A 18 -25.534 -2.401 -3.269 1.00 10.00 O ATOM 264 OD2 ASP A 18 -24.330 -0.604 -2.817 1.00 10.00 O ATOM 0 H ASP A 18 -21.572 -2.723 -5.812 1.00 10.00 H new ATOM 0 HA ASP A 18 -24.006 -3.900 -5.382 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -22.858 -3.144 -3.482 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -22.509 -1.576 -4.182 1.00 10.00 H new ATOM 269 N LYS A 19 -24.301 -0.912 -6.773 1.00 10.00 N ATOM 270 CA LYS A 19 -25.219 -0.061 -7.500 1.00 10.00 C ATOM 271 C LYS A 19 -25.996 -0.808 -8.577 1.00 10.00 C ATOM 272 O LYS A 19 -26.944 -0.250 -9.128 1.00 10.00 O ATOM 273 CB LYS A 19 -24.468 1.156 -8.051 1.00 10.00 C ATOM 274 CG LYS A 19 -24.779 2.416 -7.249 1.00 10.00 C ATOM 275 CD LYS A 19 -25.538 3.438 -8.100 1.00 10.00 C ATOM 276 CE LYS A 19 -27.028 3.435 -7.741 1.00 10.00 C ATOM 277 NZ LYS A 19 -27.439 4.768 -7.246 1.00 10.00 N ATOM 0 H LYS A 19 -23.329 -0.606 -6.818 1.00 10.00 H new ATOM 0 HA LYS A 19 -25.979 0.290 -6.802 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -23.395 0.964 -8.027 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -24.741 1.311 -9.095 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -25.372 2.156 -6.373 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -23.851 2.858 -6.886 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -25.122 4.433 -7.941 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -25.412 3.205 -9.157 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -27.620 3.166 -8.616 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -27.224 2.680 -6.979 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -28.451 4.752 -7.006 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -26.886 5.009 -6.399 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -27.269 5.480 -7.985 1.00 10.00 H new ATOM 291 N GLY A 20 -25.561 -2.023 -8.906 1.00 10.00 N ATOM 292 CA GLY A 20 -26.143 -2.907 -9.893 1.00 10.00 C ATOM 293 C GLY A 20 -25.631 -2.554 -11.279 1.00 10.00 C ATOM 294 O GLY A 20 -26.252 -2.895 -12.281 1.00 10.00 O ATOM 0 H GLY A 20 -24.742 -2.434 -8.458 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -25.893 -3.942 -9.658 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -27.230 -2.828 -9.867 1.00 10.00 H new ATOM 298 N ASN A 21 -24.522 -1.807 -11.350 1.00 10.00 N ATOM 299 CA ASN A 21 -23.896 -1.446 -12.603 1.00 10.00 C ATOM 300 C ASN A 21 -23.069 -2.601 -13.178 1.00 10.00 C ATOM 301 O ASN A 21 -22.888 -3.655 -12.569 1.00 10.00 O ATOM 302 CB ASN A 21 -23.048 -0.188 -12.409 1.00 10.00 C ATOM 303 CG ASN A 21 -23.744 1.046 -12.934 1.00 10.00 C ATOM 304 OD1 ASN A 21 -24.293 1.082 -14.020 1.00 10.00 O ATOM 305 ND2 ASN A 21 -23.671 2.121 -12.191 1.00 10.00 N ATOM 0 H ASN A 21 -24.041 -1.440 -10.529 1.00 10.00 H new ATOM 0 HA ASN A 21 -24.677 -1.233 -13.333 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -22.828 -0.058 -11.349 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -22.093 -0.311 -12.920 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -24.076 2.997 -12.521 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -23.209 2.082 -11.282 1.00 10.00 H new ATOM 312 N GLY A 22 -22.474 -2.357 -14.345 1.00 10.00 N ATOM 313 CA GLY A 22 -21.571 -3.317 -14.952 1.00 10.00 C ATOM 314 C GLY A 22 -20.205 -3.302 -14.293 1.00 10.00 C ATOM 315 O GLY A 22 -19.728 -2.254 -13.857 1.00 10.00 O ATOM 0 H GLY A 22 -22.605 -1.501 -14.884 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -21.999 -4.316 -14.877 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -21.465 -3.095 -16.014 1.00 10.00 H new ATOM 319 N PHE A 23 -19.531 -4.450 -14.317 1.00 10.00 N ATOM 320 CA PHE A 23 -18.213 -4.642 -13.738 1.00 10.00 C ATOM 321 C PHE A 23 -17.219 -3.680 -14.324 1.00 10.00 C ATOM 322 O PHE A 23 -16.652 -2.926 -13.554 1.00 10.00 O ATOM 323 CB PHE A 23 -17.730 -6.062 -14.023 1.00 10.00 C ATOM 324 CG PHE A 23 -18.756 -7.122 -13.735 1.00 10.00 C ATOM 325 CD1 PHE A 23 -18.937 -7.581 -12.423 1.00 10.00 C ATOM 326 CD2 PHE A 23 -19.558 -7.618 -14.780 1.00 10.00 C ATOM 327 CE1 PHE A 23 -19.899 -8.561 -12.156 1.00 10.00 C ATOM 328 CE2 PHE A 23 -20.521 -8.596 -14.512 1.00 10.00 C ATOM 329 CZ PHE A 23 -20.690 -9.072 -13.200 1.00 10.00 C ATOM 0 H PHE A 23 -19.902 -5.294 -14.754 1.00 10.00 H new ATOM 0 HA PHE A 23 -18.291 -4.469 -12.665 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -17.434 -6.132 -15.070 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -16.840 -6.260 -13.426 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -18.336 -7.179 -11.621 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -19.430 -7.245 -15.785 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -20.034 -8.925 -11.148 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -21.134 -8.985 -15.312 1.00 10.00 H new ATOM 0 HZ PHE A 23 -21.429 -9.832 -12.994 1.00 10.00 H new ATOM 339 N THR A 24 -17.050 -3.701 -15.649 1.00 10.00 N ATOM 340 CA THR A 24 -16.136 -2.842 -16.394 1.00 10.00 C ATOM 341 C THR A 24 -16.310 -1.397 -15.983 1.00 10.00 C ATOM 342 O THR A 24 -15.376 -0.779 -15.507 1.00 10.00 O ATOM 343 CB THR A 24 -16.359 -3.014 -17.902 1.00 10.00 C ATOM 344 OG1 THR A 24 -15.389 -3.912 -18.361 1.00 10.00 O ATOM 345 CG2 THR A 24 -16.240 -1.723 -18.720 1.00 10.00 C ATOM 0 H THR A 24 -17.567 -4.342 -16.251 1.00 10.00 H new ATOM 0 HA THR A 24 -15.112 -3.136 -16.162 1.00 10.00 H new ATOM 0 HB THR A 24 -17.383 -3.363 -18.038 1.00 10.00 H new ATOM 0 HG1 THR A 24 -15.501 -4.050 -19.325 1.00 10.00 H new ATOM 0 HG21 THR A 24 -16.413 -1.943 -19.774 1.00 10.00 H new ATOM 0 HG22 THR A 24 -16.981 -1.003 -18.373 1.00 10.00 H new ATOM 0 HG23 THR A 24 -15.241 -1.304 -18.596 1.00 10.00 H new ATOM 353 N PHE A 25 -17.516 -0.852 -16.145 1.00 10.00 N ATOM 354 CA PHE A 25 -17.816 0.515 -15.775 1.00 10.00 C ATOM 355 C PHE A 25 -17.440 0.767 -14.330 1.00 10.00 C ATOM 356 O PHE A 25 -16.770 1.744 -14.035 1.00 10.00 O ATOM 357 CB PHE A 25 -19.315 0.725 -15.955 1.00 10.00 C ATOM 358 CG PHE A 25 -19.840 1.970 -15.277 1.00 10.00 C ATOM 359 CD1 PHE A 25 -19.657 3.227 -15.873 1.00 10.00 C ATOM 360 CD2 PHE A 25 -20.460 1.880 -14.019 1.00 10.00 C ATOM 361 CE1 PHE A 25 -20.142 4.382 -15.243 1.00 10.00 C ATOM 362 CE2 PHE A 25 -20.923 3.036 -13.381 1.00 10.00 C ATOM 363 CZ PHE A 25 -20.789 4.287 -14.000 1.00 10.00 C ATOM 0 H PHE A 25 -18.310 -1.356 -16.539 1.00 10.00 H new ATOM 0 HA PHE A 25 -17.248 1.204 -16.400 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -19.540 0.780 -17.020 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -19.844 -0.143 -15.562 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -19.142 3.305 -16.819 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -20.579 0.917 -13.544 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -20.018 5.346 -15.714 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -21.386 2.964 -12.408 1.00 10.00 H new ATOM 0 HZ PHE A 25 -21.181 5.173 -13.523 1.00 10.00 H new ATOM 373 N CYS A 26 -17.837 -0.144 -13.441 1.00 10.00 N ATOM 374 CA CYS A 26 -17.475 -0.068 -12.059 1.00 10.00 C ATOM 375 C CYS A 26 -15.974 -0.086 -11.873 1.00 10.00 C ATOM 376 O CYS A 26 -15.501 0.573 -10.978 1.00 10.00 O ATOM 377 CB CYS A 26 -18.131 -1.194 -11.274 1.00 10.00 C ATOM 378 SG CYS A 26 -19.476 -0.524 -10.311 1.00 10.00 S ATOM 0 H CYS A 26 -18.418 -0.948 -13.677 1.00 10.00 H new ATOM 0 HA CYS A 26 -17.839 0.884 -11.672 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -18.501 -1.961 -11.954 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -17.401 -1.672 -10.620 1.00 10.00 H new ATOM 383 N GLU A 27 -15.243 -0.849 -12.678 1.00 10.00 N ATOM 384 CA GLU A 27 -13.798 -0.949 -12.686 1.00 10.00 C ATOM 385 C GLU A 27 -13.174 0.342 -13.147 1.00 10.00 C ATOM 386 O GLU A 27 -12.658 1.039 -12.296 1.00 10.00 O ATOM 387 CB GLU A 27 -13.323 -2.100 -13.582 1.00 10.00 C ATOM 388 CG GLU A 27 -12.699 -3.211 -12.754 1.00 10.00 C ATOM 389 CD GLU A 27 -11.600 -3.936 -13.552 1.00 10.00 C ATOM 390 OE1 GLU A 27 -11.885 -4.266 -14.722 1.00 10.00 O ATOM 391 OE2 GLU A 27 -10.503 -4.178 -12.993 1.00 10.00 O ATOM 0 H GLU A 27 -15.674 -1.448 -13.382 1.00 10.00 H new ATOM 0 HA GLU A 27 -13.482 -1.152 -11.663 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -14.165 -2.494 -14.151 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -12.597 -1.728 -14.304 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -12.276 -2.795 -11.839 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -13.468 -3.924 -12.455 1.00 10.00 H new ATOM 398 N MET A 28 -13.342 0.728 -14.420 1.00 10.00 N ATOM 399 CA MET A 28 -12.830 1.975 -14.980 1.00 10.00 C ATOM 400 C MET A 28 -13.135 3.180 -14.092 1.00 10.00 C ATOM 401 O MET A 28 -12.417 4.179 -14.097 1.00 10.00 O ATOM 402 CB MET A 28 -13.470 2.217 -16.360 1.00 10.00 C ATOM 403 CG MET A 28 -12.576 1.694 -17.474 1.00 10.00 C ATOM 404 SD MET A 28 -11.039 2.647 -17.578 1.00 10.00 S ATOM 405 CE MET A 28 -10.170 1.696 -18.835 1.00 10.00 C ATOM 0 H MET A 28 -13.851 0.164 -15.101 1.00 10.00 H new ATOM 0 HA MET A 28 -11.748 1.872 -15.057 1.00 10.00 H new ATOM 0 HB2 MET A 28 -14.441 1.724 -16.406 1.00 10.00 H new ATOM 0 HB3 MET A 28 -13.647 3.283 -16.501 1.00 10.00 H new ATOM 0 HG2 MET A 28 -12.345 0.644 -17.296 1.00 10.00 H new ATOM 0 HG3 MET A 28 -13.106 1.747 -18.425 1.00 10.00 H new ATOM 0 HE1 MET A 28 -9.196 2.147 -19.024 1.00 10.00 H new ATOM 0 HE2 MET A 28 -10.034 0.672 -18.487 1.00 10.00 H new ATOM 0 HE3 MET A 28 -10.753 1.692 -19.756 1.00 10.00 H new ATOM 415 N LYS A 29 -14.242 3.095 -13.338 1.00 10.00 N ATOM 416 CA LYS A 29 -14.610 4.082 -12.357 1.00 10.00 C ATOM 417 C LYS A 29 -13.848 3.901 -11.080 1.00 10.00 C ATOM 418 O LYS A 29 -13.135 4.824 -10.757 1.00 10.00 O ATOM 419 CB LYS A 29 -16.112 4.075 -12.138 1.00 10.00 C ATOM 420 CG LYS A 29 -16.576 5.461 -11.714 1.00 10.00 C ATOM 421 CD LYS A 29 -16.413 5.692 -10.211 1.00 10.00 C ATOM 422 CE LYS A 29 -17.668 5.261 -9.454 1.00 10.00 C ATOM 423 NZ LYS A 29 -18.056 6.311 -8.486 1.00 10.00 N ATOM 0 H LYS A 29 -14.904 2.322 -13.407 1.00 10.00 H new ATOM 0 HA LYS A 29 -14.337 5.066 -12.739 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -16.621 3.775 -13.054 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -16.374 3.344 -11.373 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -16.008 6.215 -12.259 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -17.623 5.591 -11.988 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -15.552 5.133 -9.844 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -16.213 6.746 -10.021 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -18.483 5.081 -10.155 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -17.484 4.322 -8.932 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -18.910 6.012 -7.974 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -17.281 6.462 -7.809 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -18.249 7.198 -8.994 1.00 10.00 H new ATOM 437 N CYS A 30 -14.054 2.816 -10.336 1.00 10.00 N ATOM 438 CA CYS A 30 -13.331 2.487 -9.111 1.00 10.00 C ATOM 439 C CYS A 30 -11.815 2.698 -9.259 1.00 10.00 C ATOM 440 O CYS A 30 -11.138 3.004 -8.280 1.00 10.00 O ATOM 441 CB CYS A 30 -13.586 1.022 -8.733 1.00 10.00 C ATOM 442 SG CYS A 30 -15.190 0.622 -8.046 1.00 10.00 S ATOM 0 H CYS A 30 -14.755 2.116 -10.580 1.00 10.00 H new ATOM 0 HA CYS A 30 -13.698 3.156 -8.333 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -13.439 0.412 -9.625 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -12.825 0.722 -8.012 1.00 10.00 H new ATOM 0 HG CYS A 30 -15.364 1.280 -6.938 1.00 10.00 H new ATOM 447 N ASP A 31 -11.314 2.573 -10.490 1.00 10.00 N ATOM 448 CA ASP A 31 -9.942 2.842 -10.879 1.00 10.00 C ATOM 449 C ASP A 31 -9.589 4.290 -10.600 1.00 10.00 C ATOM 450 O ASP A 31 -8.740 4.593 -9.773 1.00 10.00 O ATOM 451 CB ASP A 31 -9.729 2.541 -12.381 1.00 10.00 C ATOM 452 CG ASP A 31 -8.305 2.075 -12.696 1.00 10.00 C ATOM 453 OD1 ASP A 31 -7.346 2.660 -12.154 1.00 10.00 O ATOM 454 OD2 ASP A 31 -8.186 1.101 -13.475 1.00 10.00 O ATOM 0 H ASP A 31 -11.888 2.266 -11.275 1.00 10.00 H new ATOM 0 HA ASP A 31 -9.292 2.192 -10.292 1.00 10.00 H new ATOM 0 HB2 ASP A 31 -10.436 1.774 -12.697 1.00 10.00 H new ATOM 0 HB3 ASP A 31 -9.950 3.437 -12.961 1.00 10.00 H new ATOM 459 N THR A 32 -10.298 5.197 -11.277 1.00 10.00 N ATOM 460 CA THR A 32 -10.097 6.628 -11.101 1.00 10.00 C ATOM 461 C THR A 32 -10.667 7.113 -9.768 1.00 10.00 C ATOM 462 O THR A 32 -10.227 8.130 -9.244 1.00 10.00 O ATOM 463 CB THR A 32 -10.691 7.368 -12.308 1.00 10.00 C ATOM 464 OG1 THR A 32 -9.734 7.391 -13.348 1.00 10.00 O ATOM 465 CG2 THR A 32 -11.022 8.834 -12.051 1.00 10.00 C ATOM 0 H THR A 32 -11.021 4.958 -11.956 1.00 10.00 H new ATOM 0 HA THR A 32 -9.030 6.846 -11.059 1.00 10.00 H new ATOM 0 HB THR A 32 -11.609 6.831 -12.545 1.00 10.00 H new ATOM 0 HG1 THR A 32 -10.105 7.860 -14.124 1.00 10.00 H new ATOM 0 HG21 THR A 32 -11.436 9.278 -12.956 1.00 10.00 H new ATOM 0 HG22 THR A 32 -11.752 8.906 -11.245 1.00 10.00 H new ATOM 0 HG23 THR A 32 -10.115 9.368 -11.768 1.00 10.00 H new ATOM 473 N ASP A 33 -11.659 6.411 -9.213 1.00 10.00 N ATOM 474 CA ASP A 33 -12.282 6.724 -7.944 1.00 10.00 C ATOM 475 C ASP A 33 -11.218 6.834 -6.855 1.00 10.00 C ATOM 476 O ASP A 33 -10.914 7.921 -6.354 1.00 10.00 O ATOM 477 CB ASP A 33 -13.295 5.648 -7.554 1.00 10.00 C ATOM 478 CG ASP A 33 -13.935 5.977 -6.212 1.00 10.00 C ATOM 479 OD1 ASP A 33 -14.449 7.104 -6.080 1.00 10.00 O ATOM 480 OD2 ASP A 33 -13.999 5.081 -5.355 1.00 10.00 O ATOM 0 H ASP A 33 -12.057 5.583 -9.657 1.00 10.00 H new ATOM 0 HA ASP A 33 -12.803 7.676 -8.047 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -14.065 5.571 -8.321 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -12.801 4.678 -7.499 1.00 10.00 H new ATOM 485 N CYS A 34 -10.649 5.684 -6.487 1.00 10.00 N ATOM 486 CA CYS A 34 -9.608 5.644 -5.490 1.00 10.00 C ATOM 487 C CYS A 34 -8.274 5.716 -6.196 1.00 10.00 C ATOM 488 O CYS A 34 -7.772 4.684 -6.608 1.00 10.00 O ATOM 489 CB CYS A 34 -9.740 4.378 -4.636 1.00 10.00 C ATOM 490 SG CYS A 34 -9.135 4.582 -2.940 1.00 10.00 S ATOM 0 H CYS A 34 -10.901 4.774 -6.872 1.00 10.00 H new ATOM 0 HA CYS A 34 -9.693 6.492 -4.810 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -10.787 4.078 -4.606 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -9.190 3.568 -5.114 1.00 10.00 H new