USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 4 HIS : no HD1:sc= -0.161 X(o=-0.16,f=-0.3) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= -0.711 (180deg=-0.878) USER MOD Single : A 13 ASN : amide:sc= -3.14 K(o=-3.1,f=-6!) USER MOD Single : A 14 GLN : amide:sc= -0.456 X(o=-0.46,f=-0.2) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 13:sc= 0.00447 USER MOD ----------------------------------------------------------------- ATOM 11 N ILE A 2 0.018 0.341 -2.534 1.00 42.42 N ATOM 12 CA ILE A 2 -0.929 0.083 -3.611 1.00 53.03 C ATOM 13 C ILE A 2 -1.472 -1.340 -3.536 1.00 72.03 C ATOM 14 O ILE A 2 -0.711 -2.301 -3.425 1.00 40.54 O ATOM 15 CB ILE A 2 -0.285 0.302 -4.993 1.00 1.43 C ATOM 16 CG1 ILE A 2 0.129 1.766 -5.160 1.00 22.11 C ATOM 17 CG2 ILE A 2 -1.246 -0.111 -6.097 1.00 61.32 C ATOM 18 CD1 ILE A 2 -1.042 2.715 -5.282 1.00 52.14 C ATOM 0 HA ILE A 2 -1.749 0.790 -3.486 1.00 53.03 H new ATOM 0 HB ILE A 2 0.608 -0.320 -5.064 1.00 1.43 H new ATOM 0 HG12 ILE A 2 0.739 2.062 -4.307 1.00 22.11 H new ATOM 0 HG13 ILE A 2 0.756 1.859 -6.047 1.00 22.11 H new ATOM 0 HG21 ILE A 2 -0.776 0.050 -7.067 1.00 61.32 H new ATOM 0 HG22 ILE A 2 -1.497 -1.166 -5.985 1.00 61.32 H new ATOM 0 HG23 ILE A 2 -2.155 0.487 -6.031 1.00 61.32 H new ATOM 0 HD11 ILE A 2 -0.674 3.734 -5.397 1.00 52.14 H new ATOM 0 HD12 ILE A 2 -1.640 2.445 -6.152 1.00 52.14 H new ATOM 0 HD13 ILE A 2 -1.657 2.651 -4.384 1.00 52.14 H new ATOM 30 N ALA A 3 -2.794 -1.467 -3.599 1.00 64.54 N ATOM 31 CA ALA A 3 -3.439 -2.773 -3.543 1.00 24.34 C ATOM 32 C ALA A 3 -3.137 -3.589 -4.795 1.00 31.50 C ATOM 33 O ALA A 3 -2.795 -3.037 -5.841 1.00 2.21 O ATOM 34 CB ALA A 3 -4.941 -2.613 -3.364 1.00 50.51 C ATOM 0 H ALA A 3 -3.439 -0.682 -3.689 1.00 64.54 H new ATOM 0 HA ALA A 3 -3.038 -3.312 -2.685 1.00 24.34 H new ATOM 0 HB1 ALA A 3 -5.409 -3.596 -3.324 1.00 50.51 H new ATOM 0 HB2 ALA A 3 -5.142 -2.077 -2.436 1.00 50.51 H new ATOM 0 HB3 ALA A 3 -5.350 -2.050 -4.203 1.00 50.51 H new ATOM 40 N HIS A 4 -3.266 -4.908 -4.682 1.00 3.31 N ATOM 41 CA HIS A 4 -3.007 -5.800 -5.806 1.00 63.30 C ATOM 42 C HIS A 4 -3.802 -5.371 -7.035 1.00 74.21 C ATOM 43 O HIS A 4 -5.032 -5.314 -7.002 1.00 61.51 O ATOM 44 CB HIS A 4 -3.360 -7.240 -5.433 1.00 25.41 C ATOM 45 CG HIS A 4 -2.280 -7.942 -4.667 1.00 74.44 C ATOM 46 ND1 HIS A 4 -1.449 -7.298 -3.775 1.00 75.14 N ATOM 47 CD2 HIS A 4 -1.900 -9.241 -4.663 1.00 64.33 C ATOM 48 CE1 HIS A 4 -0.603 -8.170 -3.257 1.00 50.20 C ATOM 49 NE2 HIS A 4 -0.855 -9.357 -3.779 1.00 14.41 N ATOM 0 H HIS A 4 -3.548 -5.382 -3.824 1.00 3.31 H new ATOM 0 HA HIS A 4 -1.945 -5.744 -6.045 1.00 63.30 H new ATOM 0 HB2 HIS A 4 -4.274 -7.239 -4.839 1.00 25.41 H new ATOM 0 HB3 HIS A 4 -3.572 -7.801 -6.343 1.00 25.41 H new ATOM 0 HD2 HIS A 4 -2.337 -10.038 -5.246 1.00 64.33 H new ATOM 0 HE1 HIS A 4 0.165 -7.950 -2.530 1.00 50.20 H new ATOM 0 HE2 HIS A 4 -0.355 -10.219 -3.561 1.00 14.41 H new ATOM 57 N TYR A 5 -3.093 -5.070 -8.117 1.00 53.50 N ATOM 58 CA TYR A 5 -3.733 -4.642 -9.356 1.00 31.34 C ATOM 59 C TYR A 5 -4.626 -3.428 -9.117 1.00 63.21 C ATOM 60 O TYR A 5 -5.679 -3.286 -9.737 1.00 20.43 O ATOM 61 CB TYR A 5 -4.557 -5.786 -9.949 1.00 70.24 C ATOM 62 CG TYR A 5 -3.990 -7.157 -9.655 1.00 55.22 C ATOM 63 CD1 TYR A 5 -2.758 -7.545 -10.167 1.00 74.11 C ATOM 64 CD2 TYR A 5 -4.687 -8.064 -8.866 1.00 52.34 C ATOM 65 CE1 TYR A 5 -2.237 -8.797 -9.902 1.00 1.45 C ATOM 66 CE2 TYR A 5 -4.173 -9.317 -8.594 1.00 41.44 C ATOM 67 CZ TYR A 5 -2.948 -9.678 -9.114 1.00 63.44 C ATOM 68 OH TYR A 5 -2.433 -10.926 -8.847 1.00 25.10 O ATOM 0 H TYR A 5 -2.075 -5.114 -8.162 1.00 53.50 H new ATOM 0 HA TYR A 5 -2.951 -4.362 -10.062 1.00 31.34 H new ATOM 0 HB2 TYR A 5 -5.573 -5.731 -9.558 1.00 70.24 H new ATOM 0 HB3 TYR A 5 -4.623 -5.653 -11.029 1.00 70.24 H new ATOM 0 HD1 TYR A 5 -2.198 -6.856 -10.782 1.00 74.11 H new ATOM 0 HD2 TYR A 5 -5.647 -7.784 -8.458 1.00 52.34 H new ATOM 0 HE1 TYR A 5 -1.279 -9.084 -10.309 1.00 1.45 H new ATOM 0 HE2 TYR A 5 -4.727 -10.010 -7.978 1.00 41.44 H new ATOM 0 HH TYR A 5 -3.057 -11.422 -8.277 1.00 25.10 H new ATOM 78 N GLY A 6 -4.195 -2.553 -8.213 1.00 63.33 N ATOM 79 CA GLY A 6 -4.965 -1.362 -7.908 1.00 41.21 C ATOM 80 C GLY A 6 -4.433 -0.131 -8.615 1.00 10.24 C ATOM 81 O GLY A 6 -3.237 -0.032 -8.890 1.00 52.52 O ATOM 0 H GLY A 6 -3.326 -2.648 -7.687 1.00 63.33 H new ATOM 0 HA2 GLY A 6 -6.004 -1.522 -8.195 1.00 41.21 H new ATOM 0 HA3 GLY A 6 -4.954 -1.192 -6.831 1.00 41.21 H new ATOM 85 N LYS A 7 -5.323 0.810 -8.911 1.00 10.32 N ATOM 86 CA LYS A 7 -4.938 2.042 -9.590 1.00 60.43 C ATOM 87 C LYS A 7 -3.779 2.722 -8.869 1.00 30.34 C ATOM 88 O LYS A 7 -3.610 2.565 -7.659 1.00 10.31 O ATOM 89 CB LYS A 7 -6.131 2.996 -9.675 1.00 0.44 C ATOM 90 CG LYS A 7 -6.630 3.223 -11.091 1.00 43.02 C ATOM 91 CD LYS A 7 -6.519 4.684 -11.494 1.00 71.13 C ATOM 92 CE LYS A 7 -5.076 5.163 -11.463 1.00 1.12 C ATOM 93 NZ LYS A 7 -4.965 6.611 -11.795 1.00 23.54 N ATOM 0 H LYS A 7 -6.317 0.743 -8.691 1.00 10.32 H new ATOM 0 HA LYS A 7 -4.614 1.785 -10.599 1.00 60.43 H new ATOM 0 HB2 LYS A 7 -6.947 2.599 -9.071 1.00 0.44 H new ATOM 0 HB3 LYS A 7 -5.850 3.955 -9.240 1.00 0.44 H new ATOM 0 HG2 LYS A 7 -6.054 2.609 -11.783 1.00 43.02 H new ATOM 0 HG3 LYS A 7 -7.669 2.901 -11.168 1.00 43.02 H new ATOM 0 HD2 LYS A 7 -6.926 4.818 -12.496 1.00 71.13 H new ATOM 0 HD3 LYS A 7 -7.121 5.295 -10.821 1.00 71.13 H new ATOM 0 HE2 LYS A 7 -4.655 4.984 -10.474 1.00 1.12 H new ATOM 0 HE3 LYS A 7 -4.485 4.582 -12.171 1.00 1.12 H new ATOM 0 HZ1 LYS A 7 -3.981 6.835 -12.046 1.00 23.54 H new ATOM 0 HZ2 LYS A 7 -5.586 6.831 -12.600 1.00 23.54 H new ATOM 0 HZ3 LYS A 7 -5.251 7.179 -10.972 1.00 23.54 H new ATOM 107 N CYS A 8 -2.984 3.478 -9.618 1.00 3.13 N ATOM 108 CA CYS A 8 -1.841 4.183 -9.050 1.00 12.52 C ATOM 109 C CYS A 8 -2.013 5.694 -9.183 1.00 71.24 C ATOM 110 O CYS A 8 -2.858 6.168 -9.943 1.00 14.14 O ATOM 111 CB CYS A 8 -0.549 3.743 -9.740 1.00 41.24 C ATOM 112 SG CYS A 8 -0.384 1.939 -9.930 1.00 34.24 S ATOM 0 H CYS A 8 -3.110 3.618 -10.620 1.00 3.13 H new ATOM 0 HA CYS A 8 -1.782 3.933 -7.991 1.00 12.52 H new ATOM 0 HB2 CYS A 8 -0.500 4.207 -10.725 1.00 41.24 H new ATOM 0 HB3 CYS A 8 0.301 4.117 -9.169 1.00 41.24 H new ATOM 117 N ASP A 9 -1.206 6.443 -8.441 1.00 42.30 N ATOM 118 CA ASP A 9 -1.267 7.900 -8.477 1.00 20.11 C ATOM 119 C ASP A 9 -1.000 8.420 -9.886 1.00 0.52 C ATOM 120 O ASP A 9 -1.307 9.569 -10.203 1.00 22.13 O ATOM 121 CB ASP A 9 -0.255 8.498 -7.498 1.00 53.44 C ATOM 122 CG ASP A 9 -0.356 7.887 -6.115 1.00 33.21 C ATOM 123 OD1 ASP A 9 0.023 6.707 -5.959 1.00 13.41 O ATOM 124 OD2 ASP A 9 -0.815 8.587 -5.188 1.00 53.32 O ATOM 0 H ASP A 9 -0.502 6.066 -7.807 1.00 42.30 H new ATOM 0 HA ASP A 9 -2.271 8.205 -8.181 1.00 20.11 H new ATOM 0 HB2 ASP A 9 0.753 8.348 -7.885 1.00 53.44 H new ATOM 0 HB3 ASP A 9 -0.413 9.574 -7.429 1.00 53.44 H new ATOM 129 N GLY A 10 -0.425 7.567 -10.728 1.00 22.14 N ATOM 130 CA GLY A 10 -0.125 7.959 -12.092 1.00 42.42 C ATOM 131 C GLY A 10 1.360 8.154 -12.326 1.00 41.24 C ATOM 132 O GLY A 10 2.069 7.210 -12.674 1.00 63.34 O ATOM 0 H GLY A 10 -0.162 6.611 -10.489 1.00 22.14 H new ATOM 0 HA2 GLY A 10 -0.501 7.198 -12.776 1.00 42.42 H new ATOM 0 HA3 GLY A 10 -0.651 8.885 -12.325 1.00 42.42 H new ATOM 136 N ILE A 11 1.831 9.382 -12.137 1.00 2.10 N ATOM 137 CA ILE A 11 3.241 9.697 -12.331 1.00 1.15 C ATOM 138 C ILE A 11 4.122 8.873 -11.398 1.00 33.24 C ATOM 139 O ILE A 11 5.322 8.726 -11.629 1.00 41.14 O ATOM 140 CB ILE A 11 3.521 11.193 -12.094 1.00 64.12 C ATOM 141 CG1 ILE A 11 3.215 11.569 -10.643 1.00 74.40 C ATOM 142 CG2 ILE A 11 2.701 12.043 -13.052 1.00 55.41 C ATOM 143 CD1 ILE A 11 4.443 11.938 -9.842 1.00 23.43 C ATOM 0 H ILE A 11 1.257 10.175 -11.850 1.00 2.10 H new ATOM 0 HA ILE A 11 3.480 9.450 -13.365 1.00 1.15 H new ATOM 0 HB ILE A 11 4.577 11.384 -12.283 1.00 64.12 H new ATOM 0 HG12 ILE A 11 2.519 12.408 -10.633 1.00 74.40 H new ATOM 0 HG13 ILE A 11 2.713 10.732 -10.158 1.00 74.40 H new ATOM 0 HG21 ILE A 11 2.910 13.098 -12.872 1.00 55.41 H new ATOM 0 HG22 ILE A 11 2.965 11.791 -14.079 1.00 55.41 H new ATOM 0 HG23 ILE A 11 1.640 11.851 -12.892 1.00 55.41 H new ATOM 0 HD11 ILE A 11 4.150 12.193 -8.824 1.00 23.43 H new ATOM 0 HD12 ILE A 11 5.131 11.093 -9.821 1.00 23.43 H new ATOM 0 HD13 ILE A 11 4.934 12.795 -10.303 1.00 23.43 H new ATOM 155 N ILE A 12 3.517 8.336 -10.343 1.00 71.55 N ATOM 156 CA ILE A 12 4.246 7.523 -9.377 1.00 54.21 C ATOM 157 C ILE A 12 4.018 6.036 -9.627 1.00 2.14 C ATOM 158 O ILE A 12 2.969 5.492 -9.284 1.00 3.31 O ATOM 159 CB ILE A 12 3.831 7.859 -7.933 1.00 14.34 C ATOM 160 CG1 ILE A 12 3.952 9.364 -7.681 1.00 21.42 C ATOM 161 CG2 ILE A 12 4.683 7.080 -6.942 1.00 11.41 C ATOM 162 CD1 ILE A 12 3.486 9.786 -6.305 1.00 20.51 C ATOM 0 H ILE A 12 2.525 8.449 -10.136 1.00 71.55 H new ATOM 0 HA ILE A 12 5.304 7.752 -9.505 1.00 54.21 H new ATOM 0 HB ILE A 12 2.790 7.569 -7.793 1.00 14.34 H new ATOM 0 HG12 ILE A 12 4.992 9.663 -7.811 1.00 21.42 H new ATOM 0 HG13 ILE A 12 3.370 9.898 -8.432 1.00 21.42 H new ATOM 0 HG21 ILE A 12 4.378 7.328 -5.926 1.00 11.41 H new ATOM 0 HG22 ILE A 12 4.551 6.011 -7.110 1.00 11.41 H new ATOM 0 HG23 ILE A 12 5.732 7.342 -7.080 1.00 11.41 H new ATOM 0 HD11 ILE A 12 3.601 10.865 -6.197 1.00 20.51 H new ATOM 0 HD12 ILE A 12 2.437 9.518 -6.178 1.00 20.51 H new ATOM 0 HD13 ILE A 12 4.084 9.280 -5.547 1.00 20.51 H new ATOM 174 N ASN A 13 5.010 5.384 -10.224 1.00 71.43 N ATOM 175 CA ASN A 13 4.919 3.958 -10.519 1.00 12.13 C ATOM 176 C ASN A 13 5.463 3.128 -9.360 1.00 64.45 C ATOM 177 O ASN A 13 6.000 2.039 -9.564 1.00 2.02 O ATOM 178 CB ASN A 13 5.687 3.631 -11.801 1.00 33.21 C ATOM 179 CG ASN A 13 5.103 4.324 -13.017 1.00 70.41 C ATOM 180 OD1 ASN A 13 4.570 3.676 -13.918 1.00 64.24 O ATOM 181 ND2 ASN A 13 5.201 5.648 -13.048 1.00 23.44 N ATOM 0 H ASN A 13 5.886 5.820 -10.513 1.00 71.43 H new ATOM 0 HA ASN A 13 3.868 3.707 -10.660 1.00 12.13 H new ATOM 0 HB2 ASN A 13 6.729 3.928 -11.683 1.00 33.21 H new ATOM 0 HB3 ASN A 13 5.679 2.553 -11.961 1.00 33.21 H new ATOM 0 HD21 ASN A 13 4.826 6.169 -13.841 1.00 23.44 H new ATOM 0 HD22 ASN A 13 5.651 6.144 -12.279 1.00 23.44 H new ATOM 188 N GLN A 14 5.320 3.650 -8.147 1.00 23.54 N ATOM 189 CA GLN A 14 5.798 2.956 -6.956 1.00 40.12 C ATOM 190 C GLN A 14 4.799 1.895 -6.506 1.00 51.15 C ATOM 191 O GLN A 14 4.148 2.039 -5.471 1.00 4.11 O ATOM 192 CB GLN A 14 6.045 3.954 -5.823 1.00 72.15 C ATOM 193 CG GLN A 14 6.777 3.355 -4.634 1.00 25.12 C ATOM 194 CD GLN A 14 8.068 2.664 -5.030 1.00 54.52 C ATOM 195 OE1 GLN A 14 8.371 1.570 -4.554 1.00 41.14 O ATOM 196 NE2 GLN A 14 8.835 3.302 -5.906 1.00 63.34 N ATOM 0 H GLN A 14 4.878 4.550 -7.962 1.00 23.54 H new ATOM 0 HA GLN A 14 6.737 2.462 -7.207 1.00 40.12 H new ATOM 0 HB2 GLN A 14 6.623 4.794 -6.209 1.00 72.15 H new ATOM 0 HB3 GLN A 14 5.088 4.353 -5.487 1.00 72.15 H new ATOM 0 HG2 GLN A 14 6.997 4.143 -3.914 1.00 25.12 H new ATOM 0 HG3 GLN A 14 6.125 2.639 -4.134 1.00 25.12 H new ATOM 0 HE21 GLN A 14 8.544 4.207 -6.274 1.00 63.34 H new ATOM 0 HE22 GLN A 14 9.715 2.887 -6.211 1.00 63.34 H new ATOM 205 N CYS A 15 4.681 0.830 -7.292 1.00 24.44 N ATOM 206 CA CYS A 15 3.761 -0.256 -6.976 1.00 21.04 C ATOM 207 C CYS A 15 4.522 -1.507 -6.548 1.00 65.50 C ATOM 208 O CYS A 15 5.092 -2.216 -7.379 1.00 50.51 O ATOM 209 CB CYS A 15 2.877 -0.571 -8.184 1.00 22.41 C ATOM 210 SG CYS A 15 1.358 -1.489 -7.774 1.00 73.03 S ATOM 0 H CYS A 15 5.211 0.696 -8.153 1.00 24.44 H new ATOM 0 HA CYS A 15 3.131 0.065 -6.147 1.00 21.04 H new ATOM 0 HB2 CYS A 15 2.603 0.363 -8.674 1.00 22.41 H new ATOM 0 HB3 CYS A 15 3.456 -1.150 -8.903 1.00 22.41 H new ATOM 215 N CYS A 16 4.528 -1.774 -5.246 1.00 71.13 N ATOM 216 CA CYS A 16 5.218 -2.939 -4.707 1.00 25.14 C ATOM 217 C CYS A 16 4.877 -4.193 -5.507 1.00 11.13 C ATOM 218 O CYS A 16 5.727 -4.749 -6.201 1.00 65.53 O ATOM 219 CB CYS A 16 4.847 -3.142 -3.236 1.00 65.33 C ATOM 220 SG CYS A 16 5.835 -2.144 -2.076 1.00 32.04 S ATOM 0 H CYS A 16 4.062 -1.198 -4.545 1.00 71.13 H new ATOM 0 HA CYS A 16 6.291 -2.762 -4.784 1.00 25.14 H new ATOM 0 HB2 CYS A 16 3.793 -2.899 -3.101 1.00 65.33 H new ATOM 0 HB3 CYS A 16 4.966 -4.196 -2.984 1.00 65.33 H new ATOM 0 HG CYS A 16 5.447 -2.383 -0.859 1.00 32.04 H new ATOM 225 N ASP A 17 3.627 -4.631 -5.404 1.00 21.11 N ATOM 226 CA ASP A 17 3.172 -5.818 -6.118 1.00 72.04 C ATOM 227 C ASP A 17 2.021 -5.477 -7.060 1.00 34.44 C ATOM 228 O ASP A 17 1.355 -4.451 -6.919 1.00 74.45 O ATOM 229 CB ASP A 17 2.735 -6.899 -5.129 1.00 30.14 C ATOM 230 CG ASP A 17 2.220 -6.318 -3.826 1.00 44.14 C ATOM 231 OD1 ASP A 17 1.093 -5.781 -3.821 1.00 43.43 O ATOM 232 OD2 ASP A 17 2.945 -6.400 -2.812 1.00 42.44 O ATOM 0 H ASP A 17 2.911 -4.182 -4.833 1.00 21.11 H new ATOM 0 HA ASP A 17 4.004 -6.196 -6.712 1.00 72.04 H new ATOM 0 HB2 ASP A 17 1.956 -7.510 -5.584 1.00 30.14 H new ATOM 0 HB3 ASP A 17 3.577 -7.559 -4.921 1.00 30.14 H new ATOM 237 N PRO A 18 1.780 -6.357 -8.043 1.00 40.03 N ATOM 238 CA PRO A 18 2.566 -7.581 -8.220 1.00 65.33 C ATOM 239 C PRO A 18 3.988 -7.294 -8.692 1.00 30.24 C ATOM 240 O PRO A 18 4.954 -7.813 -8.132 1.00 51.10 O ATOM 241 CB PRO A 18 1.792 -8.348 -9.295 1.00 34.44 C ATOM 242 CG PRO A 18 1.058 -7.298 -10.055 1.00 65.25 C ATOM 243 CD PRO A 18 0.722 -6.224 -9.059 1.00 1.42 C ATOM 0 HA PRO A 18 2.681 -8.129 -7.285 1.00 65.33 H new ATOM 0 HB2 PRO A 18 2.465 -8.908 -9.944 1.00 34.44 H new ATOM 0 HB3 PRO A 18 1.105 -9.068 -8.850 1.00 34.44 H new ATOM 0 HG2 PRO A 18 1.671 -6.902 -10.864 1.00 65.25 H new ATOM 0 HG3 PRO A 18 0.155 -7.705 -10.510 1.00 65.25 H new ATOM 0 HD2 PRO A 18 0.727 -5.235 -9.517 1.00 1.42 H new ATOM 0 HD3 PRO A 18 -0.269 -6.371 -8.629 1.00 1.42 H new ATOM 251 N TRP A 19 4.108 -6.465 -9.722 1.00 62.42 N ATOM 252 CA TRP A 19 5.413 -6.109 -10.268 1.00 70.22 C ATOM 253 C TRP A 19 5.569 -4.595 -10.363 1.00 75.41 C ATOM 254 O TRP A 19 5.993 -3.944 -9.408 1.00 12.22 O ATOM 255 CB TRP A 19 5.601 -6.741 -11.648 1.00 60.13 C ATOM 256 CG TRP A 19 5.892 -8.210 -11.594 1.00 65.31 C ATOM 257 CD1 TRP A 19 5.144 -9.215 -12.138 1.00 43.14 C ATOM 258 CD2 TRP A 19 7.011 -8.839 -10.959 1.00 31.20 C ATOM 259 NE1 TRP A 19 5.730 -10.431 -11.880 1.00 3.53 N ATOM 260 CE2 TRP A 19 6.877 -10.227 -11.159 1.00 20.24 C ATOM 261 CE3 TRP A 19 8.113 -8.365 -10.243 1.00 64.11 C ATOM 262 CZ2 TRP A 19 7.804 -11.143 -10.666 1.00 53.55 C ATOM 263 CZ3 TRP A 19 9.032 -9.275 -9.755 1.00 50.20 C ATOM 264 CH2 TRP A 19 8.873 -10.651 -9.969 1.00 43.50 C ATOM 0 H TRP A 19 3.318 -6.027 -10.196 1.00 62.42 H new ATOM 0 HA TRP A 19 6.178 -6.493 -9.593 1.00 70.22 H new ATOM 0 HB2 TRP A 19 4.700 -6.578 -12.240 1.00 60.13 H new ATOM 0 HB3 TRP A 19 6.417 -6.235 -12.163 1.00 60.13 H new ATOM 0 HD1 TRP A 19 4.226 -9.075 -12.690 1.00 43.14 H new ATOM 0 HE1 TRP A 19 5.370 -11.338 -12.177 1.00 3.53 H new ATOM 0 HE3 TRP A 19 8.245 -7.306 -10.074 1.00 64.11 H new ATOM 0 HZ2 TRP A 19 7.683 -12.204 -10.828 1.00 53.55 H new ATOM 0 HZ3 TRP A 19 9.887 -8.920 -9.199 1.00 50.20 H new ATOM 0 HH2 TRP A 19 9.609 -11.336 -9.576 1.00 43.50 H new ATOM 275 N LEU A 20 5.223 -4.041 -11.520 1.00 12.13 N ATOM 276 CA LEU A 20 5.324 -2.602 -11.739 1.00 30.21 C ATOM 277 C LEU A 20 3.992 -2.028 -12.210 1.00 73.33 C ATOM 278 O LEU A 20 3.119 -2.760 -12.678 1.00 34.24 O ATOM 279 CB LEU A 20 6.415 -2.299 -12.767 1.00 4.52 C ATOM 280 CG LEU A 20 6.414 -3.168 -14.025 1.00 35.25 C ATOM 281 CD1 LEU A 20 6.942 -2.385 -15.216 1.00 54.41 C ATOM 282 CD2 LEU A 20 7.239 -4.427 -13.804 1.00 22.24 C ATOM 0 H LEU A 20 4.870 -4.566 -12.320 1.00 12.13 H new ATOM 0 HA LEU A 20 5.586 -2.132 -10.791 1.00 30.21 H new ATOM 0 HB2 LEU A 20 6.321 -1.256 -13.070 1.00 4.52 H new ATOM 0 HB3 LEU A 20 7.384 -2.403 -12.279 1.00 4.52 H new ATOM 0 HG LEU A 20 5.387 -3.463 -14.238 1.00 35.25 H new ATOM 0 HD11 LEU A 20 6.934 -3.020 -16.102 1.00 54.41 H new ATOM 0 HD12 LEU A 20 6.310 -1.514 -15.388 1.00 54.41 H new ATOM 0 HD13 LEU A 20 7.962 -2.058 -15.013 1.00 54.41 H new ATOM 0 HD21 LEU A 20 7.227 -5.033 -14.710 1.00 22.24 H new ATOM 0 HD22 LEU A 20 8.266 -4.152 -13.565 1.00 22.24 H new ATOM 0 HD23 LEU A 20 6.816 -4.999 -12.979 1.00 22.24 H new ATOM 294 N CYS A 21 3.843 -0.714 -12.086 1.00 53.35 N ATOM 295 CA CYS A 21 2.618 -0.040 -12.501 1.00 42.10 C ATOM 296 C CYS A 21 2.723 0.438 -13.946 1.00 50.24 C ATOM 297 O CYS A 21 3.392 1.430 -14.238 1.00 11.44 O ATOM 298 CB CYS A 21 2.327 1.146 -11.580 1.00 0.43 C ATOM 299 SG CYS A 21 0.603 1.731 -11.643 1.00 51.30 S ATOM 0 H CYS A 21 4.556 -0.094 -11.701 1.00 53.35 H new ATOM 0 HA CYS A 21 1.798 -0.755 -12.432 1.00 42.10 H new ATOM 0 HB2 CYS A 21 2.566 0.863 -10.555 1.00 0.43 H new ATOM 0 HB3 CYS A 21 2.989 1.970 -11.846 1.00 0.43 H new ATOM 304 N THR A 22 2.057 -0.275 -14.850 1.00 12.55 N ATOM 305 CA THR A 22 2.075 0.075 -16.264 1.00 50.32 C ATOM 306 C THR A 22 0.694 -0.088 -16.889 1.00 10.43 C ATOM 307 O THR A 22 0.029 -1.111 -16.725 1.00 12.52 O ATOM 308 CB THR A 22 3.084 -0.789 -17.044 1.00 33.32 C ATOM 309 OG1 THR A 22 4.417 -0.331 -16.794 1.00 62.23 O ATOM 310 CG2 THR A 22 2.797 -0.742 -18.537 1.00 13.21 C ATOM 0 H THR A 22 1.498 -1.099 -14.627 1.00 12.55 H new ATOM 0 HA THR A 22 2.378 1.120 -16.327 1.00 50.32 H new ATOM 0 HB THR A 22 2.985 -1.820 -16.704 1.00 33.32 H new ATOM 0 HG1 THR A 22 4.412 0.293 -16.038 1.00 62.23 H new ATOM 0 HG21 THR A 22 3.522 -1.360 -19.067 1.00 13.21 H new ATOM 0 HG22 THR A 22 1.792 -1.120 -18.726 1.00 13.21 H new ATOM 0 HG23 THR A 22 2.870 0.287 -18.889 1.00 13.21 H new ATOM 318 N PRO A 23 0.250 0.943 -17.623 1.00 45.42 N ATOM 319 CA PRO A 23 1.033 2.166 -17.825 1.00 2.31 C ATOM 320 C PRO A 23 1.150 2.997 -16.551 1.00 74.33 C ATOM 321 O PRO A 23 0.497 2.726 -15.543 1.00 55.23 O ATOM 322 CB PRO A 23 0.236 2.926 -18.888 1.00 1.41 C ATOM 323 CG PRO A 23 -1.162 2.433 -18.738 1.00 65.23 C ATOM 324 CD PRO A 23 -1.050 0.995 -18.313 1.00 25.21 C ATOM 0 HA PRO A 23 2.060 1.948 -18.117 1.00 2.31 H new ATOM 0 HB2 PRO A 23 0.295 4.003 -18.732 1.00 1.41 H new ATOM 0 HB3 PRO A 23 0.621 2.727 -19.888 1.00 1.41 H new ATOM 0 HG2 PRO A 23 -1.705 3.018 -17.996 1.00 65.23 H new ATOM 0 HG3 PRO A 23 -1.710 2.521 -19.676 1.00 65.23 H new ATOM 0 HD2 PRO A 23 -1.867 0.707 -17.652 1.00 25.21 H new ATOM 0 HD3 PRO A 23 -1.078 0.320 -19.168 1.00 25.21 H new ATOM 332 N PRO A 24 2.000 4.033 -16.595 1.00 62.12 N ATOM 333 CA PRO A 24 2.221 4.925 -15.453 1.00 20.32 C ATOM 334 C PRO A 24 1.010 5.805 -15.162 1.00 22.42 C ATOM 335 O PRO A 24 0.174 5.468 -14.323 1.00 20.01 O ATOM 336 CB PRO A 24 3.410 5.781 -15.896 1.00 21.21 C ATOM 337 CG PRO A 24 3.355 5.764 -17.385 1.00 24.25 C ATOM 338 CD PRO A 24 2.811 4.414 -17.764 1.00 4.15 C ATOM 0 HA PRO A 24 2.397 4.371 -14.531 1.00 20.32 H new ATOM 0 HB2 PRO A 24 3.333 6.797 -15.509 1.00 21.21 H new ATOM 0 HB3 PRO A 24 4.351 5.371 -15.530 1.00 21.21 H new ATOM 0 HG2 PRO A 24 2.715 6.562 -17.761 1.00 24.25 H new ATOM 0 HG3 PRO A 24 4.345 5.920 -17.814 1.00 24.25 H new ATOM 0 HD2 PRO A 24 2.209 4.463 -18.672 1.00 4.15 H new ATOM 0 HD3 PRO A 24 3.610 3.696 -17.950 1.00 4.15 H new ATOM 346 N ILE A 25 0.922 6.932 -15.860 1.00 24.13 N ATOM 347 CA ILE A 25 -0.188 7.859 -15.676 1.00 64.34 C ATOM 348 C ILE A 25 -1.523 7.182 -15.968 1.00 23.14 C ATOM 349 O ILE A 25 -1.854 6.911 -17.122 1.00 63.23 O ATOM 350 CB ILE A 25 -0.043 9.096 -16.582 1.00 75.35 C ATOM 351 CG1 ILE A 25 1.402 9.598 -16.570 1.00 54.51 C ATOM 352 CG2 ILE A 25 -0.996 10.194 -16.134 1.00 50.25 C ATOM 353 CD1 ILE A 25 1.580 10.941 -17.244 1.00 21.10 C ATOM 0 H ILE A 25 1.606 7.225 -16.558 1.00 24.13 H new ATOM 0 HA ILE A 25 -0.165 8.177 -14.634 1.00 64.34 H new ATOM 0 HB ILE A 25 -0.300 8.813 -17.603 1.00 75.35 H new ATOM 0 HG12 ILE A 25 1.745 9.670 -15.538 1.00 54.51 H new ATOM 0 HG13 ILE A 25 2.037 8.864 -17.066 1.00 54.51 H new ATOM 0 HG21 ILE A 25 -0.882 11.062 -16.784 1.00 50.25 H new ATOM 0 HG22 ILE A 25 -2.022 9.831 -16.190 1.00 50.25 H new ATOM 0 HG23 ILE A 25 -0.767 10.477 -15.107 1.00 50.25 H new ATOM 0 HD11 ILE A 25 2.629 11.235 -17.198 1.00 21.10 H new ATOM 0 HD12 ILE A 25 1.268 10.869 -18.286 1.00 21.10 H new ATOM 0 HD13 ILE A 25 0.971 11.688 -16.734 1.00 21.10 H new ATOM 365 N ILE A 26 -2.286 6.913 -14.914 1.00 1.54 N ATOM 366 CA ILE A 26 -3.587 6.271 -15.057 1.00 5.23 C ATOM 367 C ILE A 26 -3.439 4.833 -15.541 1.00 70.14 C ATOM 368 O ILE A 26 -3.548 4.555 -16.735 1.00 34.53 O ATOM 369 CB ILE A 26 -4.490 7.042 -16.038 1.00 21.53 C ATOM 370 CG1 ILE A 26 -4.455 8.540 -15.729 1.00 24.44 C ATOM 371 CG2 ILE A 26 -5.916 6.515 -15.970 1.00 64.40 C ATOM 372 CD1 ILE A 26 -4.851 8.873 -14.307 1.00 73.24 C ATOM 0 H ILE A 26 -2.026 7.130 -13.952 1.00 1.54 H new ATOM 0 HA ILE A 26 -4.051 6.274 -14.071 1.00 5.23 H new ATOM 0 HB ILE A 26 -4.114 6.891 -17.050 1.00 21.53 H new ATOM 0 HG12 ILE A 26 -3.450 8.918 -15.916 1.00 24.44 H new ATOM 0 HG13 ILE A 26 -5.124 9.060 -16.415 1.00 24.44 H new ATOM 0 HG21 ILE A 26 -6.543 7.069 -16.669 1.00 64.40 H new ATOM 0 HG22 ILE A 26 -5.926 5.458 -16.234 1.00 64.40 H new ATOM 0 HG23 ILE A 26 -6.302 6.640 -14.958 1.00 64.40 H new ATOM 0 HD11 ILE A 26 -4.803 9.952 -14.159 1.00 73.24 H new ATOM 0 HD12 ILE A 26 -5.867 8.526 -14.122 1.00 73.24 H new ATOM 0 HD13 ILE A 26 -4.168 8.382 -13.614 1.00 73.24 H new ATOM 384 N GLY A 27 -3.191 3.921 -14.606 1.00 14.13 N ATOM 385 CA GLY A 27 -3.035 2.522 -14.957 1.00 22.34 C ATOM 386 C GLY A 27 -3.010 1.618 -13.740 1.00 13.11 C ATOM 387 O GLY A 27 -3.146 2.084 -12.608 1.00 41.35 O ATOM 0 H GLY A 27 -3.095 4.126 -13.611 1.00 14.13 H new ATOM 0 HA2 GLY A 27 -3.853 2.222 -15.612 1.00 22.34 H new ATOM 0 HA3 GLY A 27 -2.111 2.393 -15.521 1.00 22.34 H new ATOM 391 N PHE A 28 -2.838 0.321 -13.972 1.00 35.14 N ATOM 392 CA PHE A 28 -2.800 -0.651 -12.885 1.00 65.22 C ATOM 393 C PHE A 28 -1.577 -1.556 -13.009 1.00 31.04 C ATOM 394 O PHE A 28 -1.236 -2.012 -14.100 1.00 63.32 O ATOM 395 CB PHE A 28 -4.075 -1.496 -12.882 1.00 72.05 C ATOM 396 CG PHE A 28 -5.306 -0.725 -13.267 1.00 64.10 C ATOM 397 CD1 PHE A 28 -5.639 -0.547 -14.600 1.00 11.31 C ATOM 398 CD2 PHE A 28 -6.128 -0.178 -12.295 1.00 74.44 C ATOM 399 CE1 PHE A 28 -6.771 0.162 -14.957 1.00 62.13 C ATOM 400 CE2 PHE A 28 -7.262 0.531 -12.647 1.00 25.33 C ATOM 401 CZ PHE A 28 -7.582 0.702 -13.979 1.00 55.12 C ATOM 0 H PHE A 28 -2.723 -0.081 -14.902 1.00 35.14 H new ATOM 0 HA PHE A 28 -2.733 -0.104 -11.944 1.00 65.22 H new ATOM 0 HB2 PHE A 28 -3.949 -2.332 -13.570 1.00 72.05 H new ATOM 0 HB3 PHE A 28 -4.218 -1.920 -11.888 1.00 72.05 H new ATOM 0 HD1 PHE A 28 -5.007 -0.967 -15.369 1.00 11.31 H new ATOM 0 HD2 PHE A 28 -5.881 -0.307 -11.252 1.00 74.44 H new ATOM 0 HE1 PHE A 28 -7.020 0.293 -16.000 1.00 62.13 H new ATOM 0 HE2 PHE A 28 -7.897 0.951 -11.881 1.00 25.33 H new ATOM 0 HZ PHE A 28 -8.466 1.258 -14.256 1.00 55.12 H new ATOM 411 N CYS A 29 -0.921 -1.811 -11.882 1.00 31.15 N ATOM 412 CA CYS A 29 0.264 -2.660 -11.861 1.00 50.12 C ATOM 413 C CYS A 29 -0.122 -4.135 -11.931 1.00 0.32 C ATOM 414 O CYS A 29 -0.959 -4.606 -11.160 1.00 1.04 O ATOM 415 CB CYS A 29 1.085 -2.395 -10.597 1.00 72.34 C ATOM 416 SG CYS A 29 0.139 -2.556 -9.049 1.00 74.11 S ATOM 0 H CYS A 29 -1.190 -1.441 -10.970 1.00 31.15 H new ATOM 0 HA CYS A 29 0.868 -2.419 -12.735 1.00 50.12 H new ATOM 0 HB2 CYS A 29 1.925 -3.089 -10.570 1.00 72.34 H new ATOM 0 HB3 CYS A 29 1.503 -1.390 -10.652 1.00 72.34 H new ATOM 421 N LEU A 30 0.494 -4.858 -12.859 1.00 75.15 N ATOM 422 CA LEU A 30 0.215 -6.280 -13.031 1.00 5.05 C ATOM 423 C LEU A 30 1.500 -7.058 -13.295 1.00 64.04 C ATOM 424 O LEU A 30 2.416 -6.560 -13.950 1.00 2.34 O ATOM 425 CB LEU A 30 -0.769 -6.492 -14.182 1.00 33.34 C ATOM 426 CG LEU A 30 -0.300 -6.029 -15.561 1.00 4.00 C ATOM 427 CD1 LEU A 30 -1.002 -6.816 -16.656 1.00 63.33 C ATOM 428 CD2 LEU A 30 -0.544 -4.537 -15.734 1.00 45.10 C ATOM 0 H LEU A 30 1.190 -4.484 -13.504 1.00 75.15 H new ATOM 0 HA LEU A 30 -0.231 -6.652 -12.108 1.00 5.05 H new ATOM 0 HB2 LEU A 30 -1.007 -7.554 -14.239 1.00 33.34 H new ATOM 0 HB3 LEU A 30 -1.696 -5.971 -13.942 1.00 33.34 H new ATOM 0 HG LEU A 30 0.771 -6.213 -15.640 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -0.655 -6.472 -17.631 1.00 63.33 H new ATOM 0 HD12 LEU A 30 -0.776 -7.876 -16.544 1.00 63.33 H new ATOM 0 HD13 LEU A 30 -2.079 -6.664 -16.580 1.00 63.33 H new ATOM 0 HD21 LEU A 30 -0.204 -4.225 -16.721 1.00 45.10 H new ATOM 0 HD22 LEU A 30 -1.609 -4.329 -15.634 1.00 45.10 H new ATOM 0 HD23 LEU A 30 0.006 -3.987 -14.970 1.00 45.10 H new