USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 213 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -147:sc= 0.67 (180deg=0.108) USER MOD Single : A 4 HIS : no HD1:sc= -0.0196 X(o=-0.02,f=-0.047) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -142:sc= -0.143 (180deg=-0.563) USER MOD Single : A 13 ASN : amide:sc= -2.27 K(o=-2.3,f=-2.9!) USER MOD Single : A 14 GLN : amide:sc= -0.259 X(o=-0.26,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.434 0.221 -0.147 1.00 13.52 N ATOM 2 CA CYS A 1 2.029 0.596 -1.424 1.00 12.32 C ATOM 3 C CYS A 1 1.160 0.128 -2.587 1.00 55.23 C ATOM 4 O CYS A 1 1.529 -0.788 -3.322 1.00 21.42 O ATOM 5 CB CYS A 1 3.433 0.002 -1.550 1.00 73.51 C ATOM 6 SG CYS A 1 3.565 -1.722 -0.974 1.00 53.23 S ATOM 0 H1 CYS A 1 1.656 0.945 0.565 1.00 13.52 H new ATOM 0 H2 CYS A 1 0.402 0.145 -0.254 1.00 13.52 H new ATOM 0 H3 CYS A 1 1.819 -0.695 0.160 1.00 13.52 H new ATOM 0 HA CYS A 1 2.097 1.683 -1.460 1.00 12.32 H new ATOM 0 HB2 CYS A 1 3.744 0.050 -2.594 1.00 73.51 H new ATOM 0 HB3 CYS A 1 4.129 0.618 -0.981 1.00 73.51 H new ATOM 11 N ILE A 2 0.004 0.764 -2.748 1.00 40.14 N ATOM 12 CA ILE A 2 -0.917 0.414 -3.823 1.00 23.12 C ATOM 13 C ILE A 2 -1.453 -1.003 -3.647 1.00 41.23 C ATOM 14 O ILE A 2 -0.690 -1.944 -3.433 1.00 62.14 O ATOM 15 CB ILE A 2 -0.242 0.528 -5.202 1.00 44.13 C ATOM 16 CG1 ILE A 2 0.181 1.974 -5.469 1.00 42.14 C ATOM 17 CG2 ILE A 2 -1.180 0.035 -6.294 1.00 22.44 C ATOM 18 CD1 ILE A 2 -0.984 2.927 -5.617 1.00 73.13 C ATOM 0 H ILE A 2 -0.317 1.524 -2.148 1.00 40.14 H new ATOM 0 HA ILE A 2 -1.744 1.122 -3.773 1.00 23.12 H new ATOM 0 HB ILE A 2 0.650 -0.099 -5.206 1.00 44.13 H new ATOM 0 HG12 ILE A 2 0.817 2.315 -4.652 1.00 42.14 H new ATOM 0 HG13 ILE A 2 0.784 2.006 -6.377 1.00 42.14 H new ATOM 0 HG21 ILE A 2 -0.688 0.122 -7.263 1.00 22.44 H new ATOM 0 HG22 ILE A 2 -1.436 -1.008 -6.110 1.00 22.44 H new ATOM 0 HG23 ILE A 2 -2.088 0.638 -6.293 1.00 22.44 H new ATOM 0 HD11 ILE A 2 -0.609 3.933 -5.804 1.00 73.13 H new ATOM 0 HD12 ILE A 2 -1.609 2.611 -6.452 1.00 73.13 H new ATOM 0 HD13 ILE A 2 -1.575 2.924 -4.701 1.00 73.13 H new ATOM 30 N ALA A 3 -2.771 -1.147 -3.741 1.00 42.42 N ATOM 31 CA ALA A 3 -3.409 -2.449 -3.597 1.00 13.11 C ATOM 32 C ALA A 3 -3.041 -3.372 -4.753 1.00 64.31 C ATOM 33 O ALA A 3 -2.607 -2.916 -5.811 1.00 41.24 O ATOM 34 CB ALA A 3 -4.920 -2.289 -3.508 1.00 22.14 C ATOM 0 H ALA A 3 -3.417 -0.378 -3.916 1.00 42.42 H new ATOM 0 HA ALA A 3 -3.047 -2.903 -2.675 1.00 13.11 H new ATOM 0 HB1 ALA A 3 -5.384 -3.269 -3.401 1.00 22.14 H new ATOM 0 HB2 ALA A 3 -5.170 -1.673 -2.645 1.00 22.14 H new ATOM 0 HB3 ALA A 3 -5.289 -1.810 -4.415 1.00 22.14 H new ATOM 40 N HIS A 4 -3.215 -4.673 -4.544 1.00 60.41 N ATOM 41 CA HIS A 4 -2.900 -5.661 -5.570 1.00 31.41 C ATOM 42 C HIS A 4 -3.664 -5.369 -6.858 1.00 64.31 C ATOM 43 O HIS A 4 -4.894 -5.336 -6.868 1.00 34.01 O ATOM 44 CB HIS A 4 -3.235 -7.068 -5.073 1.00 24.12 C ATOM 45 CG HIS A 4 -2.153 -7.681 -4.237 1.00 15.33 C ATOM 46 ND1 HIS A 4 -1.392 -6.957 -3.343 1.00 62.44 N ATOM 47 CD2 HIS A 4 -1.709 -8.957 -4.161 1.00 32.05 C ATOM 48 CE1 HIS A 4 -0.525 -7.762 -2.755 1.00 44.12 C ATOM 49 NE2 HIS A 4 -0.697 -8.981 -3.233 1.00 62.11 N ATOM 0 H HIS A 4 -3.572 -5.068 -3.674 1.00 60.41 H new ATOM 0 HA HIS A 4 -1.832 -5.602 -5.780 1.00 31.41 H new ATOM 0 HB2 HIS A 4 -4.155 -7.029 -4.490 1.00 24.12 H new ATOM 0 HB3 HIS A 4 -3.428 -7.711 -5.931 1.00 24.12 H new ATOM 0 HD2 HIS A 4 -2.081 -9.799 -4.725 1.00 32.05 H new ATOM 0 HE1 HIS A 4 0.201 -7.472 -2.010 1.00 44.12 H new ATOM 0 HE2 HIS A 4 -0.165 -9.806 -2.958 1.00 62.11 H new ATOM 57 N TYR A 5 -2.926 -5.158 -7.942 1.00 42.22 N ATOM 58 CA TYR A 5 -3.533 -4.865 -9.235 1.00 73.20 C ATOM 59 C TYR A 5 -4.453 -3.652 -9.143 1.00 14.35 C ATOM 60 O TYR A 5 -5.436 -3.546 -9.875 1.00 32.32 O ATOM 61 CB TYR A 5 -4.318 -6.077 -9.739 1.00 75.31 C ATOM 62 CG TYR A 5 -3.705 -7.402 -9.346 1.00 71.20 C ATOM 63 CD1 TYR A 5 -2.445 -7.769 -9.803 1.00 33.50 C ATOM 64 CD2 TYR A 5 -4.385 -8.287 -8.519 1.00 34.12 C ATOM 65 CE1 TYR A 5 -1.881 -8.979 -9.447 1.00 70.31 C ATOM 66 CE2 TYR A 5 -3.828 -9.498 -8.157 1.00 34.24 C ATOM 67 CZ TYR A 5 -2.576 -9.840 -8.623 1.00 53.14 C ATOM 68 OH TYR A 5 -2.019 -11.046 -8.266 1.00 65.11 O ATOM 0 H TYR A 5 -1.906 -5.184 -7.951 1.00 42.22 H new ATOM 0 HA TYR A 5 -2.733 -4.639 -9.940 1.00 73.20 H new ATOM 0 HB2 TYR A 5 -5.335 -6.027 -9.351 1.00 75.31 H new ATOM 0 HB3 TYR A 5 -4.389 -6.027 -10.826 1.00 75.31 H new ATOM 0 HD1 TYR A 5 -1.897 -7.097 -10.447 1.00 33.50 H new ATOM 0 HD2 TYR A 5 -5.366 -8.024 -8.153 1.00 34.12 H new ATOM 0 HE1 TYR A 5 -0.901 -9.249 -9.812 1.00 70.31 H new ATOM 0 HE2 TYR A 5 -4.370 -10.174 -7.512 1.00 34.24 H new ATOM 0 HH TYR A 5 -2.638 -11.532 -7.682 1.00 65.11 H new ATOM 78 N GLY A 6 -4.125 -2.736 -8.236 1.00 35.24 N ATOM 79 CA GLY A 6 -4.931 -1.541 -8.063 1.00 21.40 C ATOM 80 C GLY A 6 -4.328 -0.332 -8.750 1.00 14.13 C ATOM 81 O GLY A 6 -3.109 -0.228 -8.884 1.00 40.23 O ATOM 0 H GLY A 6 -3.316 -2.800 -7.618 1.00 35.24 H new ATOM 0 HA2 GLY A 6 -5.930 -1.720 -8.460 1.00 21.40 H new ATOM 0 HA3 GLY A 6 -5.043 -1.333 -6.999 1.00 21.40 H new ATOM 85 N LYS A 7 -5.184 0.585 -9.188 1.00 13.35 N ATOM 86 CA LYS A 7 -4.731 1.794 -9.865 1.00 2.20 C ATOM 87 C LYS A 7 -3.716 2.548 -9.011 1.00 41.15 C ATOM 88 O LYS A 7 -3.735 2.460 -7.783 1.00 52.44 O ATOM 89 CB LYS A 7 -5.921 2.702 -10.183 1.00 2.54 C ATOM 90 CG LYS A 7 -5.941 3.199 -11.618 1.00 32.30 C ATOM 91 CD LYS A 7 -5.183 4.507 -11.767 1.00 21.14 C ATOM 92 CE LYS A 7 -5.847 5.628 -10.982 1.00 4.20 C ATOM 93 NZ LYS A 7 -5.346 6.968 -11.398 1.00 32.33 N ATOM 0 H LYS A 7 -6.196 0.514 -9.086 1.00 13.35 H new ATOM 0 HA LYS A 7 -4.248 1.499 -10.797 1.00 2.20 H new ATOM 0 HB2 LYS A 7 -6.845 2.159 -9.982 1.00 2.54 H new ATOM 0 HB3 LYS A 7 -5.903 3.560 -9.511 1.00 2.54 H new ATOM 0 HG2 LYS A 7 -5.500 2.446 -12.271 1.00 32.30 H new ATOM 0 HG3 LYS A 7 -6.973 3.337 -11.942 1.00 32.30 H new ATOM 0 HD2 LYS A 7 -4.158 4.376 -11.420 1.00 21.14 H new ATOM 0 HD3 LYS A 7 -5.131 4.781 -12.821 1.00 21.14 H new ATOM 0 HE2 LYS A 7 -6.926 5.583 -11.127 1.00 4.20 H new ATOM 0 HE3 LYS A 7 -5.662 5.485 -9.917 1.00 4.20 H new ATOM 0 HZ1 LYS A 7 -5.261 7.582 -10.563 1.00 32.33 H new ATOM 0 HZ2 LYS A 7 -4.414 6.866 -11.849 1.00 32.33 H new ATOM 0 HZ3 LYS A 7 -6.013 7.393 -12.074 1.00 32.33 H new ATOM 107 N CYS A 8 -2.831 3.290 -9.669 1.00 72.23 N ATOM 108 CA CYS A 8 -1.809 4.060 -8.972 1.00 10.24 C ATOM 109 C CYS A 8 -2.030 5.558 -9.165 1.00 31.33 C ATOM 110 O CYS A 8 -2.860 5.974 -9.973 1.00 43.04 O ATOM 111 CB CYS A 8 -0.417 3.670 -9.472 1.00 3.52 C ATOM 112 SG CYS A 8 -0.179 1.877 -9.687 1.00 50.21 S ATOM 0 H CYS A 8 -2.802 3.374 -10.685 1.00 72.23 H new ATOM 0 HA CYS A 8 -1.882 3.834 -7.908 1.00 10.24 H new ATOM 0 HB2 CYS A 8 -0.232 4.167 -10.424 1.00 3.52 H new ATOM 0 HB3 CYS A 8 0.328 4.043 -8.769 1.00 3.52 H new ATOM 117 N ASP A 9 -1.282 6.362 -8.417 1.00 32.41 N ATOM 118 CA ASP A 9 -1.395 7.813 -8.506 1.00 62.21 C ATOM 119 C ASP A 9 -1.085 8.296 -9.919 1.00 42.05 C ATOM 120 O ASP A 9 -1.405 9.427 -10.284 1.00 62.41 O ATOM 121 CB ASP A 9 -0.450 8.481 -7.506 1.00 41.44 C ATOM 122 CG ASP A 9 -1.047 8.571 -6.116 1.00 13.10 C ATOM 123 OD1 ASP A 9 -2.183 9.074 -5.990 1.00 74.41 O ATOM 124 OD2 ASP A 9 -0.378 8.140 -5.153 1.00 74.44 O ATOM 0 H ASP A 9 -0.591 6.033 -7.742 1.00 32.41 H new ATOM 0 HA ASP A 9 -2.421 8.089 -8.264 1.00 62.21 H new ATOM 0 HB2 ASP A 9 0.483 7.919 -7.462 1.00 41.44 H new ATOM 0 HB3 ASP A 9 -0.203 9.483 -7.858 1.00 41.44 H new ATOM 129 N GLY A 10 -0.458 7.431 -10.711 1.00 72.13 N ATOM 130 CA GLY A 10 -0.114 7.788 -12.075 1.00 51.31 C ATOM 131 C GLY A 10 1.373 8.019 -12.256 1.00 60.15 C ATOM 132 O GLY A 10 2.117 7.092 -12.578 1.00 32.44 O ATOM 0 H GLY A 10 -0.182 6.489 -10.432 1.00 72.13 H new ATOM 0 HA2 GLY A 10 -0.440 6.995 -12.748 1.00 51.31 H new ATOM 0 HA3 GLY A 10 -0.656 8.690 -12.359 1.00 51.31 H new ATOM 136 N ILE A 11 1.807 9.258 -12.052 1.00 62.12 N ATOM 137 CA ILE A 11 3.215 9.607 -12.196 1.00 21.22 C ATOM 138 C ILE A 11 4.085 8.783 -11.252 1.00 73.13 C ATOM 139 O ILE A 11 5.293 8.659 -11.455 1.00 0.01 O ATOM 140 CB ILE A 11 3.455 11.103 -11.922 1.00 1.23 C ATOM 141 CG1 ILE A 11 3.048 11.453 -10.489 1.00 3.22 C ATOM 142 CG2 ILE A 11 2.685 11.955 -12.920 1.00 33.32 C ATOM 143 CD1 ILE A 11 4.204 11.912 -9.627 1.00 61.44 C ATOM 0 H ILE A 11 1.204 10.037 -11.787 1.00 62.12 H new ATOM 0 HA ILE A 11 3.491 9.386 -13.227 1.00 21.22 H new ATOM 0 HB ILE A 11 4.518 11.313 -12.039 1.00 1.23 H new ATOM 0 HG12 ILE A 11 2.292 12.237 -10.516 1.00 3.22 H new ATOM 0 HG13 ILE A 11 2.586 10.580 -10.028 1.00 3.22 H new ATOM 0 HG21 ILE A 11 2.865 13.010 -12.713 1.00 33.32 H new ATOM 0 HG22 ILE A 11 3.018 11.722 -13.931 1.00 33.32 H new ATOM 0 HG23 ILE A 11 1.619 11.745 -12.832 1.00 33.32 H new ATOM 0 HD11 ILE A 11 3.842 12.143 -8.625 1.00 61.44 H new ATOM 0 HD12 ILE A 11 4.951 11.121 -9.569 1.00 61.44 H new ATOM 0 HD13 ILE A 11 4.653 12.804 -10.065 1.00 61.44 H new ATOM 155 N ILE A 12 3.462 8.220 -10.222 1.00 51.14 N ATOM 156 CA ILE A 12 4.179 7.405 -9.249 1.00 54.24 C ATOM 157 C ILE A 12 3.978 5.919 -9.524 1.00 25.44 C ATOM 158 O ILE A 12 2.927 5.357 -9.220 1.00 11.13 O ATOM 159 CB ILE A 12 3.724 7.716 -7.811 1.00 3.10 C ATOM 160 CG1 ILE A 12 3.768 9.224 -7.554 1.00 32.22 C ATOM 161 CG2 ILE A 12 4.598 6.977 -6.808 1.00 75.23 C ATOM 162 CD1 ILE A 12 3.267 9.617 -6.182 1.00 2.42 C ATOM 0 H ILE A 12 2.463 8.313 -10.040 1.00 51.14 H new ATOM 0 HA ILE A 12 5.236 7.651 -9.348 1.00 54.24 H new ATOM 0 HB ILE A 12 2.696 7.375 -7.689 1.00 3.10 H new ATOM 0 HG12 ILE A 12 4.793 9.575 -7.672 1.00 32.22 H new ATOM 0 HG13 ILE A 12 3.169 9.731 -8.310 1.00 32.22 H new ATOM 0 HG21 ILE A 12 4.264 7.207 -5.796 1.00 75.23 H new ATOM 0 HG22 ILE A 12 4.522 5.903 -6.980 1.00 75.23 H new ATOM 0 HG23 ILE A 12 5.635 7.291 -6.928 1.00 75.23 H new ATOM 0 HD11 ILE A 12 3.327 10.699 -6.069 1.00 2.42 H new ATOM 0 HD12 ILE A 12 2.231 9.297 -6.067 1.00 2.42 H new ATOM 0 HD13 ILE A 12 3.881 9.138 -5.419 1.00 2.42 H new ATOM 174 N ASN A 13 4.996 5.286 -10.099 1.00 3.33 N ATOM 175 CA ASN A 13 4.933 3.864 -10.413 1.00 31.51 C ATOM 176 C ASN A 13 5.418 3.024 -9.235 1.00 45.10 C ATOM 177 O ASN A 13 5.975 1.942 -9.420 1.00 35.03 O ATOM 178 CB ASN A 13 5.774 3.556 -11.654 1.00 12.13 C ATOM 179 CG ASN A 13 5.243 4.243 -12.897 1.00 13.32 C ATOM 180 OD1 ASN A 13 4.769 3.590 -13.826 1.00 72.13 O ATOM 181 ND2 ASN A 13 5.320 5.569 -12.919 1.00 22.14 N ATOM 0 H ASN A 13 5.874 5.736 -10.357 1.00 3.33 H new ATOM 0 HA ASN A 13 3.893 3.608 -10.615 1.00 31.51 H new ATOM 0 HB2 ASN A 13 6.803 3.871 -11.480 1.00 12.13 H new ATOM 0 HB3 ASN A 13 5.794 2.479 -11.818 1.00 12.13 H new ATOM 0 HD21 ASN A 13 4.978 6.086 -13.729 1.00 22.14 H new ATOM 0 HD22 ASN A 13 5.721 6.070 -12.126 1.00 22.14 H new ATOM 188 N GLN A 14 5.203 3.531 -8.026 1.00 3.35 N ATOM 189 CA GLN A 14 5.619 2.828 -6.818 1.00 1.12 C ATOM 190 C GLN A 14 4.602 1.759 -6.433 1.00 30.21 C ATOM 191 O GLN A 14 3.904 1.884 -5.426 1.00 41.42 O ATOM 192 CB GLN A 14 5.800 3.816 -5.664 1.00 31.32 C ATOM 193 CG GLN A 14 6.789 3.346 -4.610 1.00 25.40 C ATOM 194 CD GLN A 14 8.212 3.774 -4.913 1.00 32.22 C ATOM 195 OE1 GLN A 14 8.717 4.739 -4.339 1.00 24.21 O ATOM 196 NE2 GLN A 14 8.866 3.056 -5.819 1.00 2.44 N ATOM 0 H GLN A 14 4.743 4.426 -7.856 1.00 3.35 H new ATOM 0 HA GLN A 14 6.572 2.340 -7.022 1.00 1.12 H new ATOM 0 HB2 GLN A 14 6.136 4.772 -6.065 1.00 31.32 H new ATOM 0 HB3 GLN A 14 4.834 3.991 -5.191 1.00 31.32 H new ATOM 0 HG2 GLN A 14 6.494 3.741 -3.638 1.00 25.40 H new ATOM 0 HG3 GLN A 14 6.748 2.259 -4.538 1.00 25.40 H new ATOM 0 HE21 GLN A 14 8.408 2.264 -6.270 1.00 2.44 H new ATOM 0 HE22 GLN A 14 9.826 3.297 -6.064 1.00 2.44 H new ATOM 205 N CYS A 15 4.523 0.707 -7.241 1.00 34.22 N ATOM 206 CA CYS A 15 3.590 -0.385 -6.986 1.00 44.23 C ATOM 207 C CYS A 15 4.335 -1.652 -6.576 1.00 44.13 C ATOM 208 O CYS A 15 4.939 -2.328 -7.410 1.00 1.20 O ATOM 209 CB CYS A 15 2.742 -0.659 -8.229 1.00 55.33 C ATOM 210 SG CYS A 15 1.253 -1.659 -7.908 1.00 2.33 S ATOM 0 H CYS A 15 5.094 0.587 -8.078 1.00 34.22 H new ATOM 0 HA CYS A 15 2.936 -0.087 -6.166 1.00 44.23 H new ATOM 0 HB2 CYS A 15 2.440 0.293 -8.667 1.00 55.33 H new ATOM 0 HB3 CYS A 15 3.357 -1.170 -8.970 1.00 55.33 H new ATOM 215 N CYS A 16 4.288 -1.968 -5.287 1.00 22.25 N ATOM 216 CA CYS A 16 4.958 -3.153 -4.764 1.00 72.22 C ATOM 217 C CYS A 16 4.656 -4.374 -5.629 1.00 11.04 C ATOM 218 O CYS A 16 5.517 -4.854 -6.366 1.00 42.41 O ATOM 219 CB CYS A 16 4.523 -3.416 -3.321 1.00 74.12 C ATOM 220 SG CYS A 16 5.261 -2.281 -2.103 1.00 45.22 S ATOM 0 H CYS A 16 3.792 -1.420 -4.584 1.00 22.25 H new ATOM 0 HA CYS A 16 6.033 -2.971 -4.784 1.00 72.22 H new ATOM 0 HB2 CYS A 16 3.437 -3.340 -3.261 1.00 74.12 H new ATOM 0 HB3 CYS A 16 4.787 -4.439 -3.054 1.00 74.12 H new ATOM 225 N ASP A 17 3.428 -4.871 -5.532 1.00 52.12 N ATOM 226 CA ASP A 17 3.011 -6.035 -6.306 1.00 10.22 C ATOM 227 C ASP A 17 1.894 -5.669 -7.278 1.00 72.21 C ATOM 228 O ASP A 17 1.220 -4.649 -7.133 1.00 2.11 O ATOM 229 CB ASP A 17 2.546 -7.154 -5.373 1.00 21.11 C ATOM 230 CG ASP A 17 2.947 -6.910 -3.931 1.00 62.33 C ATOM 231 OD1 ASP A 17 4.069 -7.306 -3.553 1.00 63.21 O ATOM 232 OD2 ASP A 17 2.139 -6.324 -3.181 1.00 75.30 O ATOM 0 H ASP A 17 2.704 -4.486 -4.925 1.00 52.12 H new ATOM 0 HA ASP A 17 3.868 -6.385 -6.881 1.00 10.22 H new ATOM 0 HB2 ASP A 17 1.462 -7.247 -5.435 1.00 21.11 H new ATOM 0 HB3 ASP A 17 2.967 -8.102 -5.709 1.00 21.11 H new ATOM 237 N PRO A 18 1.692 -6.520 -8.295 1.00 33.41 N ATOM 238 CA PRO A 18 2.488 -7.738 -8.478 1.00 53.33 C ATOM 239 C PRO A 18 3.925 -7.434 -8.889 1.00 35.41 C ATOM 240 O PRO A 18 4.871 -7.970 -8.312 1.00 71.44 O ATOM 241 CB PRO A 18 1.755 -8.475 -9.602 1.00 13.22 C ATOM 242 CG PRO A 18 1.047 -7.404 -10.358 1.00 73.43 C ATOM 243 CD PRO A 18 0.671 -6.360 -9.344 1.00 41.31 C ATOM 0 HA PRO A 18 2.571 -8.313 -7.556 1.00 53.33 H new ATOM 0 HB2 PRO A 18 2.453 -9.016 -10.241 1.00 13.22 H new ATOM 0 HB3 PRO A 18 1.054 -9.208 -9.203 1.00 13.22 H new ATOM 0 HG2 PRO A 18 1.689 -6.983 -11.132 1.00 73.43 H new ATOM 0 HG3 PRO A 18 0.162 -7.799 -10.858 1.00 73.43 H new ATOM 0 HD2 PRO A 18 0.689 -5.358 -9.773 1.00 41.31 H new ATOM 0 HD3 PRO A 18 -0.334 -6.522 -8.955 1.00 41.31 H new ATOM 251 N TRP A 19 4.080 -6.572 -9.887 1.00 71.42 N ATOM 252 CA TRP A 19 5.403 -6.198 -10.374 1.00 53.23 C ATOM 253 C TRP A 19 5.551 -4.682 -10.434 1.00 45.41 C ATOM 254 O TRP A 19 5.932 -4.046 -9.450 1.00 43.22 O ATOM 255 CB TRP A 19 5.649 -6.802 -11.758 1.00 3.13 C ATOM 256 CG TRP A 19 6.098 -8.231 -11.710 1.00 63.04 C ATOM 257 CD1 TRP A 19 5.405 -9.323 -12.150 1.00 4.23 C ATOM 258 CD2 TRP A 19 7.340 -8.723 -11.193 1.00 55.41 C ATOM 259 NE1 TRP A 19 6.141 -10.464 -11.937 1.00 2.53 N ATOM 260 CE2 TRP A 19 7.332 -10.122 -11.352 1.00 31.32 C ATOM 261 CE3 TRP A 19 8.457 -8.117 -10.613 1.00 43.33 C ATOM 262 CZ2 TRP A 19 8.398 -10.922 -10.950 1.00 61.52 C ATOM 263 CZ3 TRP A 19 9.515 -8.912 -10.215 1.00 34.41 C ATOM 264 CH2 TRP A 19 9.480 -10.303 -10.385 1.00 55.33 C ATOM 0 H TRP A 19 3.307 -6.119 -10.375 1.00 71.42 H new ATOM 0 HA TRP A 19 6.144 -6.590 -9.677 1.00 53.23 H new ATOM 0 HB2 TRP A 19 4.732 -6.736 -12.344 1.00 3.13 H new ATOM 0 HB3 TRP A 19 6.402 -6.209 -12.277 1.00 3.13 H new ATOM 0 HD1 TRP A 19 4.423 -9.294 -12.599 1.00 4.23 H new ATOM 0 HE1 TRP A 19 5.848 -11.411 -12.176 1.00 2.53 H new ATOM 0 HE3 TRP A 19 8.493 -7.046 -10.478 1.00 43.33 H new ATOM 0 HZ2 TRP A 19 8.372 -11.994 -11.079 1.00 61.52 H new ATOM 0 HZ3 TRP A 19 10.384 -8.454 -9.765 1.00 34.41 H new ATOM 0 HH2 TRP A 19 10.323 -10.897 -10.064 1.00 55.33 H new ATOM 275 N LEU A 20 5.249 -4.107 -11.593 1.00 70.11 N ATOM 276 CA LEU A 20 5.349 -2.664 -11.781 1.00 11.12 C ATOM 277 C LEU A 20 4.019 -2.083 -12.251 1.00 3.52 C ATOM 278 O LEU A 20 3.150 -2.807 -12.736 1.00 53.32 O ATOM 279 CB LEU A 20 6.448 -2.336 -12.793 1.00 21.31 C ATOM 280 CG LEU A 20 6.456 -3.176 -14.071 1.00 31.24 C ATOM 281 CD1 LEU A 20 6.947 -2.350 -15.249 1.00 63.33 C ATOM 282 CD2 LEU A 20 7.320 -4.416 -13.889 1.00 14.23 C ATOM 0 H LEU A 20 4.933 -4.618 -12.417 1.00 70.11 H new ATOM 0 HA LEU A 20 5.602 -2.214 -10.821 1.00 11.12 H new ATOM 0 HB2 LEU A 20 6.355 -1.287 -13.072 1.00 21.31 H new ATOM 0 HB3 LEU A 20 7.414 -2.451 -12.301 1.00 21.31 H new ATOM 0 HG LEU A 20 5.435 -3.497 -14.279 1.00 31.24 H new ATOM 0 HD11 LEU A 20 6.946 -2.964 -16.150 1.00 63.33 H new ATOM 0 HD12 LEU A 20 6.288 -1.494 -15.393 1.00 63.33 H new ATOM 0 HD13 LEU A 20 7.960 -1.999 -15.050 1.00 63.33 H new ATOM 0 HD21 LEU A 20 7.314 -5.002 -14.808 1.00 14.23 H new ATOM 0 HD22 LEU A 20 8.342 -4.116 -13.656 1.00 14.23 H new ATOM 0 HD23 LEU A 20 6.924 -5.019 -13.072 1.00 14.23 H new ATOM 294 N CYS A 21 3.869 -0.770 -12.105 1.00 71.33 N ATOM 295 CA CYS A 21 2.647 -0.090 -12.516 1.00 74.11 C ATOM 296 C CYS A 21 2.771 0.439 -13.942 1.00 63.42 C ATOM 297 O CYS A 21 3.435 1.446 -14.187 1.00 42.45 O ATOM 298 CB CYS A 21 2.333 1.062 -11.559 1.00 72.32 C ATOM 299 SG CYS A 21 0.569 1.512 -11.491 1.00 50.21 S ATOM 0 H CYS A 21 4.579 -0.156 -11.705 1.00 71.33 H new ATOM 0 HA CYS A 21 1.831 -0.813 -12.485 1.00 74.11 H new ATOM 0 HB2 CYS A 21 2.666 0.790 -10.558 1.00 72.32 H new ATOM 0 HB3 CYS A 21 2.909 1.937 -11.860 1.00 72.32 H new ATOM 304 N THR A 22 2.128 -0.249 -14.881 1.00 12.22 N ATOM 305 CA THR A 22 2.167 0.150 -16.282 1.00 73.20 C ATOM 306 C THR A 22 0.801 -0.015 -16.939 1.00 11.24 C ATOM 307 O THR A 22 0.139 -1.044 -16.801 1.00 42.04 O ATOM 308 CB THR A 22 3.205 -0.670 -17.071 1.00 30.42 C ATOM 309 OG1 THR A 22 4.514 -0.126 -16.870 1.00 22.21 O ATOM 310 CG2 THR A 22 2.875 -0.676 -18.556 1.00 21.22 C ATOM 0 H THR A 22 1.574 -1.085 -14.696 1.00 12.22 H new ATOM 0 HA THR A 22 2.453 1.202 -16.303 1.00 73.20 H new ATOM 0 HB THR A 22 3.179 -1.697 -16.705 1.00 30.42 H new ATOM 0 HG1 THR A 22 5.168 -0.654 -17.373 1.00 22.21 H new ATOM 0 HG21 THR A 22 3.622 -1.261 -19.092 1.00 21.22 H new ATOM 0 HG22 THR A 22 1.890 -1.118 -18.708 1.00 21.22 H new ATOM 0 HG23 THR A 22 2.876 0.347 -18.933 1.00 21.22 H new ATOM 318 N PRO A 23 0.367 1.022 -17.671 1.00 35.14 N ATOM 319 CA PRO A 23 1.145 2.252 -17.841 1.00 1.34 C ATOM 320 C PRO A 23 1.228 3.068 -16.555 1.00 51.21 C ATOM 321 O PRO A 23 0.551 2.784 -15.567 1.00 2.35 O ATOM 322 CB PRO A 23 0.366 3.020 -18.912 1.00 23.31 C ATOM 323 CG PRO A 23 -1.031 2.515 -18.799 1.00 1.12 C ATOM 324 CD PRO A 23 -0.918 1.073 -18.388 1.00 54.00 C ATOM 0 HA PRO A 23 2.180 2.045 -18.114 1.00 1.34 H new ATOM 0 HB2 PRO A 23 0.413 4.095 -18.741 1.00 23.31 H new ATOM 0 HB3 PRO A 23 0.774 2.837 -19.906 1.00 23.31 H new ATOM 0 HG2 PRO A 23 -1.595 3.088 -18.062 1.00 1.12 H new ATOM 0 HG3 PRO A 23 -1.558 2.610 -19.748 1.00 1.12 H new ATOM 0 HD2 PRO A 23 -1.747 0.771 -17.748 1.00 54.00 H new ATOM 0 HD3 PRO A 23 -0.923 0.408 -19.251 1.00 54.00 H new ATOM 332 N PRO A 24 2.076 4.107 -16.566 1.00 41.23 N ATOM 333 CA PRO A 24 2.266 4.986 -15.409 1.00 4.33 C ATOM 334 C PRO A 24 1.046 5.860 -15.137 1.00 61.52 C ATOM 335 O PRO A 24 0.169 5.491 -14.356 1.00 20.34 O ATOM 336 CB PRO A 24 3.463 5.851 -15.813 1.00 23.32 C ATOM 337 CG PRO A 24 3.445 5.851 -17.302 1.00 71.34 C ATOM 338 CD PRO A 24 2.914 4.504 -17.710 1.00 45.00 C ATOM 0 HA PRO A 24 2.421 4.421 -14.490 1.00 4.33 H new ATOM 0 HB2 PRO A 24 3.373 6.862 -15.416 1.00 23.32 H new ATOM 0 HB3 PRO A 24 4.396 5.440 -15.428 1.00 23.32 H new ATOM 0 HG2 PRO A 24 2.812 6.652 -17.685 1.00 71.34 H new ATOM 0 HG3 PRO A 24 4.445 6.015 -17.704 1.00 71.34 H new ATOM 0 HD2 PRO A 24 2.335 4.563 -18.631 1.00 45.00 H new ATOM 0 HD3 PRO A 24 3.719 3.791 -17.885 1.00 45.00 H new ATOM 346 N ILE A 25 0.997 7.017 -15.787 1.00 55.33 N ATOM 347 CA ILE A 25 -0.118 7.942 -15.616 1.00 64.44 C ATOM 348 C ILE A 25 -1.449 7.257 -15.906 1.00 51.12 C ATOM 349 O ILE A 25 -1.778 6.980 -17.060 1.00 41.41 O ATOM 350 CB ILE A 25 0.025 9.171 -16.533 1.00 61.11 C ATOM 351 CG1 ILE A 25 1.439 9.748 -16.433 1.00 33.32 C ATOM 352 CG2 ILE A 25 -1.010 10.225 -16.170 1.00 50.13 C ATOM 353 CD1 ILE A 25 2.246 9.594 -17.703 1.00 32.52 C ATOM 0 H ILE A 25 1.715 7.337 -16.437 1.00 55.33 H new ATOM 0 HA ILE A 25 -0.100 8.270 -14.577 1.00 64.44 H new ATOM 0 HB ILE A 25 -0.148 8.860 -17.563 1.00 61.11 H new ATOM 0 HG12 ILE A 25 1.374 10.806 -16.180 1.00 33.32 H new ATOM 0 HG13 ILE A 25 1.966 9.256 -15.615 1.00 33.32 H new ATOM 0 HG21 ILE A 25 -0.897 11.088 -16.827 1.00 50.13 H new ATOM 0 HG22 ILE A 25 -2.010 9.808 -16.288 1.00 50.13 H new ATOM 0 HG23 ILE A 25 -0.866 10.535 -15.135 1.00 50.13 H new ATOM 0 HD11 ILE A 25 3.237 10.025 -17.559 1.00 32.52 H new ATOM 0 HD12 ILE A 25 2.343 8.536 -17.947 1.00 32.52 H new ATOM 0 HD13 ILE A 25 1.741 10.110 -18.520 1.00 32.52 H new ATOM 365 N ILE A 26 -2.212 6.989 -14.852 1.00 23.52 N ATOM 366 CA ILE A 26 -3.509 6.339 -14.994 1.00 10.35 C ATOM 367 C ILE A 26 -3.357 4.915 -15.518 1.00 2.44 C ATOM 368 O ILE A 26 -3.492 4.665 -16.714 1.00 54.45 O ATOM 369 CB ILE A 26 -4.432 7.127 -15.941 1.00 53.34 C ATOM 370 CG1 ILE A 26 -4.459 8.606 -15.550 1.00 11.21 C ATOM 371 CG2 ILE A 26 -5.837 6.543 -15.920 1.00 63.41 C ATOM 372 CD1 ILE A 26 -5.059 8.859 -14.185 1.00 21.05 C ATOM 0 H ILE A 26 -1.955 7.212 -13.890 1.00 23.52 H new ATOM 0 HA ILE A 26 -3.958 6.311 -14.001 1.00 10.35 H new ATOM 0 HB ILE A 26 -4.041 7.046 -16.955 1.00 53.34 H new ATOM 0 HG12 ILE A 26 -3.442 8.997 -15.569 1.00 11.21 H new ATOM 0 HG13 ILE A 26 -5.028 9.161 -16.296 1.00 11.21 H new ATOM 0 HG21 ILE A 26 -6.477 7.111 -16.595 1.00 63.41 H new ATOM 0 HG22 ILE A 26 -5.803 5.502 -16.242 1.00 63.41 H new ATOM 0 HG23 ILE A 26 -6.238 6.597 -14.908 1.00 63.41 H new ATOM 0 HD11 ILE A 26 -5.046 9.928 -13.974 1.00 21.05 H new ATOM 0 HD12 ILE A 26 -6.088 8.499 -14.167 1.00 21.05 H new ATOM 0 HD13 ILE A 26 -4.477 8.333 -13.428 1.00 21.05 H new ATOM 384 N GLY A 27 -3.076 3.984 -14.611 1.00 63.24 N ATOM 385 CA GLY A 27 -2.911 2.596 -15.001 1.00 75.51 C ATOM 386 C GLY A 27 -2.917 1.655 -13.812 1.00 53.13 C ATOM 387 O GLY A 27 -3.072 2.088 -12.670 1.00 74.40 O ATOM 0 H GLY A 27 -2.960 4.166 -13.614 1.00 63.24 H new ATOM 0 HA2 GLY A 27 -3.712 2.317 -15.686 1.00 75.51 H new ATOM 0 HA3 GLY A 27 -1.973 2.484 -15.545 1.00 75.51 H new ATOM 391 N PHE A 28 -2.750 0.364 -14.080 1.00 44.31 N ATOM 392 CA PHE A 28 -2.739 -0.641 -13.023 1.00 42.45 C ATOM 393 C PHE A 28 -1.525 -1.556 -13.156 1.00 1.35 C ATOM 394 O PHE A 28 -1.165 -1.974 -14.256 1.00 72.14 O ATOM 395 CB PHE A 28 -4.024 -1.470 -13.066 1.00 61.12 C ATOM 396 CG PHE A 28 -5.234 -0.680 -13.475 1.00 50.10 C ATOM 397 CD1 PHE A 28 -5.539 -0.498 -14.814 1.00 40.23 C ATOM 398 CD2 PHE A 28 -6.066 -0.119 -12.520 1.00 13.31 C ATOM 399 CE1 PHE A 28 -6.652 0.228 -15.194 1.00 11.51 C ATOM 400 CE2 PHE A 28 -7.181 0.608 -12.894 1.00 1.25 C ATOM 401 CZ PHE A 28 -7.473 0.783 -14.232 1.00 55.01 C ATOM 0 H PHE A 28 -2.620 -0.011 -15.020 1.00 44.31 H new ATOM 0 HA PHE A 28 -2.680 -0.125 -12.065 1.00 42.45 H new ATOM 0 HB2 PHE A 28 -3.889 -2.299 -13.761 1.00 61.12 H new ATOM 0 HB3 PHE A 28 -4.199 -1.905 -12.082 1.00 61.12 H new ATOM 0 HD1 PHE A 28 -4.899 -0.929 -15.570 1.00 40.23 H new ATOM 0 HD2 PHE A 28 -5.841 -0.251 -11.472 1.00 13.31 H new ATOM 0 HE1 PHE A 28 -6.879 0.361 -16.241 1.00 11.51 H new ATOM 0 HE2 PHE A 28 -7.823 1.039 -12.140 1.00 1.25 H new ATOM 0 HZ PHE A 28 -8.342 1.353 -14.526 1.00 55.01 H new ATOM 411 N CYS A 29 -0.897 -1.862 -12.025 1.00 62.13 N ATOM 412 CA CYS A 29 0.277 -2.726 -12.012 1.00 63.14 C ATOM 413 C CYS A 29 -0.125 -4.192 -12.143 1.00 61.40 C ATOM 414 O CYS A 29 -0.988 -4.679 -11.410 1.00 45.35 O ATOM 415 CB CYS A 29 1.076 -2.518 -10.724 1.00 53.30 C ATOM 416 SG CYS A 29 0.086 -2.675 -9.203 1.00 2.24 S ATOM 0 H CYS A 29 -1.182 -1.524 -11.106 1.00 62.13 H new ATOM 0 HA CYS A 29 0.901 -2.461 -12.865 1.00 63.14 H new ATOM 0 HB2 CYS A 29 1.889 -3.243 -10.692 1.00 53.30 H new ATOM 0 HB3 CYS A 29 1.532 -1.528 -10.748 1.00 53.30 H new ATOM 421 N LEU A 30 0.506 -4.892 -13.080 1.00 12.30 N ATOM 422 CA LEU A 30 0.215 -6.303 -13.307 1.00 53.03 C ATOM 423 C LEU A 30 1.497 -7.091 -13.554 1.00 4.31 C ATOM 424 O LEU A 30 2.156 -6.919 -14.579 1.00 41.43 O ATOM 425 CB LEU A 30 -0.733 -6.463 -14.498 1.00 24.45 C ATOM 426 CG LEU A 30 -1.866 -5.442 -14.595 1.00 53.05 C ATOM 427 CD1 LEU A 30 -1.589 -4.442 -15.707 1.00 1.42 C ATOM 428 CD2 LEU A 30 -3.197 -6.143 -14.826 1.00 52.12 C ATOM 0 H LEU A 30 1.222 -4.505 -13.695 1.00 12.30 H new ATOM 0 HA LEU A 30 -0.265 -6.698 -12.412 1.00 53.03 H new ATOM 0 HB2 LEU A 30 -0.145 -6.412 -15.414 1.00 24.45 H new ATOM 0 HB3 LEU A 30 -1.172 -7.460 -14.456 1.00 24.45 H new ATOM 0 HG LEU A 30 -1.922 -4.899 -13.651 1.00 53.05 H new ATOM 0 HD11 LEU A 30 -2.406 -3.723 -15.761 1.00 1.42 H new ATOM 0 HD12 LEU A 30 -0.657 -3.917 -15.500 1.00 1.42 H new ATOM 0 HD13 LEU A 30 -1.505 -4.969 -16.658 1.00 1.42 H new ATOM 0 HD21 LEU A 30 -3.992 -5.401 -14.893 1.00 52.12 H new ATOM 0 HD22 LEU A 30 -3.152 -6.711 -15.755 1.00 52.12 H new ATOM 0 HD23 LEU A 30 -3.401 -6.820 -13.996 1.00 52.12 H new TER 440 LEU A 30