USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.115) USER MOD Single : A 13 ASN : amide:sc= -2.95 K(o=-3,f=-5.5!) USER MOD Single : A 14 GLN : amide:sc= -1.26 K(o=-1.3,f=-2!) USER MOD Single : A 22 THR OG1 : rot 21:sc= 0.00101 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.274 0.115 -0.080 1.00 4.35 N ATOM 2 CA CYS A 1 2.024 0.031 -1.327 1.00 2.41 C ATOM 3 C CYS A 1 1.102 -0.312 -2.494 1.00 4.33 C ATOM 4 O CYS A 1 1.382 -1.225 -3.271 1.00 0.10 O ATOM 5 CB CYS A 1 3.131 -1.018 -1.211 1.00 61.54 C ATOM 6 SG CYS A 1 4.666 -0.580 -2.089 1.00 21.21 S ATOM 0 H1 CYS A 1 1.921 0.349 0.699 1.00 4.35 H new ATOM 0 H2 CYS A 1 0.548 0.855 -0.161 1.00 4.35 H new ATOM 0 H3 CYS A 1 0.817 -0.799 0.112 1.00 4.35 H new ATOM 0 HA CYS A 1 2.475 1.005 -1.517 1.00 2.41 H new ATOM 0 HB2 CYS A 1 3.360 -1.174 -0.157 1.00 61.54 H new ATOM 0 HB3 CYS A 1 2.760 -1.966 -1.600 1.00 61.54 H new ATOM 11 N ILE A 2 0.004 0.426 -2.609 1.00 53.51 N ATOM 12 CA ILE A 2 -0.958 0.201 -3.681 1.00 50.51 C ATOM 13 C ILE A 2 -1.607 -1.173 -3.558 1.00 13.23 C ATOM 14 O ILE A 2 -0.921 -2.184 -3.417 1.00 22.41 O ATOM 15 CB ILE A 2 -0.295 0.321 -5.066 1.00 54.32 C ATOM 16 CG1 ILE A 2 0.202 1.750 -5.296 1.00 23.22 C ATOM 17 CG2 ILE A 2 -1.273 -0.087 -6.158 1.00 51.31 C ATOM 18 CD1 ILE A 2 -0.912 2.760 -5.451 1.00 15.53 C ATOM 0 H ILE A 2 -0.242 1.185 -1.973 1.00 53.51 H new ATOM 0 HA ILE A 2 -1.723 0.971 -3.585 1.00 50.51 H new ATOM 0 HB ILE A 2 0.562 -0.352 -5.102 1.00 54.32 H new ATOM 0 HG12 ILE A 2 0.835 2.045 -4.459 1.00 23.22 H new ATOM 0 HG13 ILE A 2 0.826 1.769 -6.190 1.00 23.22 H new ATOM 0 HG21 ILE A 2 -0.790 0.003 -7.131 1.00 51.31 H new ATOM 0 HG22 ILE A 2 -1.583 -1.120 -6.001 1.00 51.31 H new ATOM 0 HG23 ILE A 2 -2.147 0.563 -6.125 1.00 51.31 H new ATOM 0 HD11 ILE A 2 -0.486 3.750 -5.611 1.00 15.53 H new ATOM 0 HD12 ILE A 2 -1.532 2.490 -6.306 1.00 15.53 H new ATOM 0 HD13 ILE A 2 -1.523 2.769 -4.548 1.00 15.53 H new ATOM 30 N ALA A 3 -2.935 -1.201 -3.613 1.00 62.22 N ATOM 31 CA ALA A 3 -3.677 -2.451 -3.512 1.00 31.53 C ATOM 32 C ALA A 3 -3.301 -3.406 -4.640 1.00 32.22 C ATOM 33 O ALA A 3 -2.772 -2.988 -5.670 1.00 72.12 O ATOM 34 CB ALA A 3 -5.174 -2.179 -3.525 1.00 20.21 C ATOM 0 H ALA A 3 -3.518 -0.372 -3.727 1.00 62.22 H new ATOM 0 HA ALA A 3 -3.413 -2.926 -2.567 1.00 31.53 H new ATOM 0 HB1 ALA A 3 -5.716 -3.122 -3.449 1.00 20.21 H new ATOM 0 HB2 ALA A 3 -5.435 -1.541 -2.681 1.00 20.21 H new ATOM 0 HB3 ALA A 3 -5.445 -1.679 -4.455 1.00 20.21 H new ATOM 40 N HIS A 4 -3.577 -4.691 -4.438 1.00 50.12 N ATOM 41 CA HIS A 4 -3.267 -5.706 -5.439 1.00 53.52 C ATOM 42 C HIS A 4 -3.908 -5.360 -6.780 1.00 14.52 C ATOM 43 O HIS A 4 -5.130 -5.241 -6.883 1.00 24.10 O ATOM 44 CB HIS A 4 -3.749 -7.079 -4.970 1.00 5.21 C ATOM 45 CG HIS A 4 -2.747 -7.809 -4.129 1.00 72.21 C ATOM 46 ND1 HIS A 4 -1.885 -7.172 -3.262 1.00 32.13 N ATOM 47 CD2 HIS A 4 -2.474 -9.131 -4.025 1.00 54.11 C ATOM 48 CE1 HIS A 4 -1.124 -8.070 -2.662 1.00 33.12 C ATOM 49 NE2 HIS A 4 -1.462 -9.267 -3.107 1.00 52.21 N ATOM 0 H HIS A 4 -4.014 -5.054 -3.591 1.00 50.12 H new ATOM 0 HA HIS A 4 -2.185 -5.734 -5.569 1.00 53.52 H new ATOM 0 HB2 HIS A 4 -4.670 -6.957 -4.400 1.00 5.21 H new ATOM 0 HB3 HIS A 4 -3.992 -7.687 -5.841 1.00 5.21 H new ATOM 0 HD2 HIS A 4 -2.962 -9.930 -4.564 1.00 54.11 H new ATOM 0 HE1 HIS A 4 -0.356 -7.861 -1.932 1.00 33.12 H new ATOM 0 HE2 HIS A 4 -1.040 -10.149 -2.816 1.00 52.21 H new ATOM 57 N TYR A 5 -3.077 -5.198 -7.803 1.00 72.12 N ATOM 58 CA TYR A 5 -3.563 -4.862 -9.137 1.00 24.45 C ATOM 59 C TYR A 5 -4.485 -3.648 -9.091 1.00 3.22 C ATOM 60 O TYR A 5 -5.443 -3.553 -9.856 1.00 13.40 O ATOM 61 CB TYR A 5 -4.301 -6.054 -9.748 1.00 64.25 C ATOM 62 CG TYR A 5 -3.708 -7.393 -9.370 1.00 42.31 C ATOM 63 CD1 TYR A 5 -2.401 -7.718 -9.713 1.00 50.40 C ATOM 64 CD2 TYR A 5 -4.454 -8.333 -8.671 1.00 14.23 C ATOM 65 CE1 TYR A 5 -1.855 -8.940 -9.370 1.00 53.51 C ATOM 66 CE2 TYR A 5 -3.916 -9.556 -8.322 1.00 74.53 C ATOM 67 CZ TYR A 5 -2.617 -9.855 -8.674 1.00 63.34 C ATOM 68 OH TYR A 5 -2.078 -11.074 -8.330 1.00 44.24 O ATOM 0 H TYR A 5 -2.064 -5.294 -7.735 1.00 72.12 H new ATOM 0 HA TYR A 5 -2.702 -4.618 -9.759 1.00 24.45 H new ATOM 0 HB2 TYR A 5 -5.344 -6.026 -9.432 1.00 64.25 H new ATOM 0 HB3 TYR A 5 -4.294 -5.957 -10.834 1.00 64.25 H new ATOM 0 HD1 TYR A 5 -1.802 -7.003 -10.257 1.00 50.40 H new ATOM 0 HD2 TYR A 5 -5.473 -8.103 -8.396 1.00 14.23 H new ATOM 0 HE1 TYR A 5 -0.838 -9.177 -9.645 1.00 53.51 H new ATOM 0 HE2 TYR A 5 -4.510 -10.274 -7.776 1.00 74.53 H new ATOM 0 HH TYR A 5 -2.745 -11.601 -7.842 1.00 44.24 H new ATOM 78 N GLY A 6 -4.186 -2.720 -8.187 1.00 10.24 N ATOM 79 CA GLY A 6 -4.996 -1.523 -8.057 1.00 11.32 C ATOM 80 C GLY A 6 -4.373 -0.324 -8.743 1.00 40.44 C ATOM 81 O GLY A 6 -3.153 -0.248 -8.892 1.00 71.14 O ATOM 0 H GLY A 6 -3.397 -2.776 -7.543 1.00 10.24 H new ATOM 0 HA2 GLY A 6 -5.983 -1.708 -8.481 1.00 11.32 H new ATOM 0 HA3 GLY A 6 -5.140 -1.299 -7.000 1.00 11.32 H new ATOM 85 N LYS A 7 -5.212 0.617 -9.165 1.00 23.30 N ATOM 86 CA LYS A 7 -4.737 1.819 -9.841 1.00 34.34 C ATOM 87 C LYS A 7 -3.710 2.554 -8.986 1.00 31.23 C ATOM 88 O LYS A 7 -3.722 2.453 -7.758 1.00 55.45 O ATOM 89 CB LYS A 7 -5.912 2.748 -10.157 1.00 64.41 C ATOM 90 CG LYS A 7 -5.929 3.238 -11.594 1.00 45.54 C ATOM 91 CD LYS A 7 -5.171 4.547 -11.746 1.00 21.12 C ATOM 92 CE LYS A 7 -5.843 5.672 -10.974 1.00 41.54 C ATOM 93 NZ LYS A 7 -5.344 7.010 -11.398 1.00 1.12 N ATOM 0 H LYS A 7 -6.224 0.570 -9.051 1.00 23.30 H new ATOM 0 HA LYS A 7 -4.259 1.517 -10.773 1.00 34.34 H new ATOM 0 HB2 LYS A 7 -6.845 2.224 -9.949 1.00 64.41 H new ATOM 0 HB3 LYS A 7 -5.874 3.608 -9.489 1.00 64.41 H new ATOM 0 HG2 LYS A 7 -5.486 2.482 -12.242 1.00 45.54 H new ATOM 0 HG3 LYS A 7 -6.960 3.373 -11.921 1.00 45.54 H new ATOM 0 HD2 LYS A 7 -4.148 4.420 -11.390 1.00 21.12 H new ATOM 0 HD3 LYS A 7 -5.111 4.814 -12.801 1.00 21.12 H new ATOM 0 HE2 LYS A 7 -6.921 5.622 -11.124 1.00 41.54 H new ATOM 0 HE3 LYS A 7 -5.663 5.539 -9.907 1.00 41.54 H new ATOM 0 HZ1 LYS A 7 -5.378 7.665 -10.591 1.00 1.12 H new ATOM 0 HZ2 LYS A 7 -4.363 6.924 -11.734 1.00 1.12 H new ATOM 0 HZ3 LYS A 7 -5.942 7.376 -12.166 1.00 1.12 H new ATOM 107 N CYS A 8 -2.822 3.294 -9.641 1.00 74.13 N ATOM 108 CA CYS A 8 -1.788 4.047 -8.942 1.00 55.20 C ATOM 109 C CYS A 8 -2.004 5.549 -9.107 1.00 32.13 C ATOM 110 O CYS A 8 -2.846 5.983 -9.894 1.00 4.04 O ATOM 111 CB CYS A 8 -0.404 3.659 -9.465 1.00 1.52 C ATOM 112 SG CYS A 8 -0.175 1.869 -9.708 1.00 35.55 S ATOM 0 H CYS A 8 -2.798 3.388 -10.656 1.00 74.13 H new ATOM 0 HA CYS A 8 -1.850 3.803 -7.881 1.00 55.20 H new ATOM 0 HB2 CYS A 8 -0.230 4.169 -10.413 1.00 1.52 H new ATOM 0 HB3 CYS A 8 0.351 4.019 -8.766 1.00 1.52 H new ATOM 117 N ASP A 9 -1.239 6.336 -8.359 1.00 45.23 N ATOM 118 CA ASP A 9 -1.344 7.789 -8.423 1.00 12.32 C ATOM 119 C ASP A 9 -1.065 8.293 -9.835 1.00 41.33 C ATOM 120 O ASP A 9 -1.395 9.428 -10.177 1.00 3.21 O ATOM 121 CB ASP A 9 -0.372 8.436 -7.435 1.00 43.34 C ATOM 122 CG ASP A 9 -0.846 8.327 -6.000 1.00 13.43 C ATOM 123 OD1 ASP A 9 -1.196 7.207 -5.573 1.00 62.44 O ATOM 124 OD2 ASP A 9 -0.867 9.363 -5.302 1.00 74.32 O ATOM 0 H ASP A 9 -0.539 5.992 -7.701 1.00 45.23 H new ATOM 0 HA ASP A 9 -2.363 8.067 -8.153 1.00 12.32 H new ATOM 0 HB2 ASP A 9 0.605 7.962 -7.529 1.00 43.34 H new ATOM 0 HB3 ASP A 9 -0.243 9.487 -7.693 1.00 43.34 H new ATOM 129 N GLY A 10 -0.453 7.441 -10.652 1.00 74.14 N ATOM 130 CA GLY A 10 -0.139 7.818 -12.018 1.00 3.51 C ATOM 131 C GLY A 10 1.343 8.063 -12.225 1.00 72.21 C ATOM 132 O GLY A 10 2.088 7.144 -12.565 1.00 25.41 O ATOM 0 H GLY A 10 -0.169 6.496 -10.392 1.00 74.14 H new ATOM 0 HA2 GLY A 10 -0.472 7.031 -12.695 1.00 3.51 H new ATOM 0 HA3 GLY A 10 -0.693 8.719 -12.280 1.00 3.51 H new ATOM 136 N ILE A 11 1.770 9.304 -12.022 1.00 42.40 N ATOM 137 CA ILE A 11 3.172 9.666 -12.189 1.00 42.15 C ATOM 138 C ILE A 11 4.066 8.841 -11.270 1.00 4.51 C ATOM 139 O ILE A 11 5.270 8.723 -11.501 1.00 21.02 O ATOM 140 CB ILE A 11 3.405 11.162 -11.907 1.00 42.12 C ATOM 141 CG1 ILE A 11 2.960 11.510 -10.485 1.00 42.53 C ATOM 142 CG2 ILE A 11 2.662 12.015 -12.924 1.00 42.15 C ATOM 143 CD1 ILE A 11 4.095 11.956 -9.589 1.00 55.23 C ATOM 0 H ILE A 11 1.165 10.076 -11.742 1.00 42.40 H new ATOM 0 HA ILE A 11 3.430 9.456 -13.227 1.00 42.15 H new ATOM 0 HB ILE A 11 4.471 11.372 -11.996 1.00 42.12 H new ATOM 0 HG12 ILE A 11 2.211 12.301 -10.530 1.00 42.53 H new ATOM 0 HG13 ILE A 11 2.477 10.640 -10.041 1.00 42.53 H new ATOM 0 HG21 ILE A 11 2.837 13.070 -12.711 1.00 42.15 H new ATOM 0 HG22 ILE A 11 3.022 11.783 -13.926 1.00 42.15 H new ATOM 0 HG23 ILE A 11 1.594 11.805 -12.864 1.00 42.15 H new ATOM 0 HD11 ILE A 11 3.706 12.186 -8.597 1.00 55.23 H new ATOM 0 HD12 ILE A 11 4.834 11.158 -9.513 1.00 55.23 H new ATOM 0 HD13 ILE A 11 4.563 12.845 -10.011 1.00 55.23 H new ATOM 155 N ILE A 12 3.469 8.272 -10.228 1.00 45.12 N ATOM 156 CA ILE A 12 4.211 7.456 -9.275 1.00 64.25 C ATOM 157 C ILE A 12 3.997 5.970 -9.541 1.00 31.52 C ATOM 158 O ILE A 12 2.954 5.412 -9.200 1.00 45.13 O ATOM 159 CB ILE A 12 3.802 7.771 -7.825 1.00 14.12 C ATOM 160 CG1 ILE A 12 3.864 9.279 -7.571 1.00 34.35 C ATOM 161 CG2 ILE A 12 4.698 7.026 -6.847 1.00 43.22 C ATOM 162 CD1 ILE A 12 3.473 9.671 -6.163 1.00 34.42 C ATOM 0 H ILE A 12 2.474 8.361 -10.022 1.00 45.12 H new ATOM 0 HA ILE A 12 5.266 7.698 -9.406 1.00 64.25 H new ATOM 0 HB ILE A 12 2.776 7.437 -7.672 1.00 14.12 H new ATOM 0 HG12 ILE A 12 4.876 9.631 -7.770 1.00 34.35 H new ATOM 0 HG13 ILE A 12 3.206 9.786 -8.277 1.00 34.35 H new ATOM 0 HG21 ILE A 12 4.396 7.260 -5.826 1.00 43.22 H new ATOM 0 HG22 ILE A 12 4.608 5.953 -7.016 1.00 43.22 H new ATOM 0 HG23 ILE A 12 5.734 7.331 -6.997 1.00 43.22 H new ATOM 0 HD11 ILE A 12 3.540 10.754 -6.055 1.00 34.42 H new ATOM 0 HD12 ILE A 12 2.450 9.349 -5.966 1.00 34.42 H new ATOM 0 HD13 ILE A 12 4.147 9.193 -5.452 1.00 34.42 H new ATOM 174 N ASN A 13 4.992 5.333 -10.150 1.00 2.12 N ATOM 175 CA ASN A 13 4.913 3.910 -10.460 1.00 2.21 C ATOM 176 C ASN A 13 5.442 3.071 -9.301 1.00 30.30 C ATOM 177 O ASN A 13 5.984 1.985 -9.506 1.00 3.13 O ATOM 178 CB ASN A 13 5.704 3.600 -11.732 1.00 64.51 C ATOM 179 CG ASN A 13 5.134 4.296 -12.952 1.00 74.45 C ATOM 180 OD1 ASN A 13 4.617 3.650 -13.864 1.00 75.21 O ATOM 181 ND2 ASN A 13 5.225 5.620 -12.975 1.00 4.22 N ATOM 0 H ASN A 13 5.862 5.780 -10.439 1.00 2.12 H new ATOM 0 HA ASN A 13 3.865 3.656 -10.621 1.00 2.21 H new ATOM 0 HB2 ASN A 13 6.741 3.905 -11.595 1.00 64.51 H new ATOM 0 HB3 ASN A 13 5.708 2.523 -11.900 1.00 64.51 H new ATOM 0 HD21 ASN A 13 4.858 6.143 -13.770 1.00 4.22 H new ATOM 0 HD22 ASN A 13 5.662 6.115 -12.197 1.00 4.22 H new ATOM 188 N GLN A 14 5.279 3.582 -8.085 1.00 22.52 N ATOM 189 CA GLN A 14 5.740 2.879 -6.893 1.00 64.45 C ATOM 190 C GLN A 14 4.734 1.816 -6.464 1.00 53.34 C ATOM 191 O GLN A 14 4.076 1.950 -5.432 1.00 2.01 O ATOM 192 CB GLN A 14 5.974 3.868 -5.750 1.00 63.24 C ATOM 193 CG GLN A 14 7.388 4.424 -5.707 1.00 43.33 C ATOM 194 CD GLN A 14 7.866 4.910 -7.062 1.00 31.23 C ATOM 195 OE1 GLN A 14 7.747 6.091 -7.388 1.00 4.32 O ATOM 196 NE2 GLN A 14 8.410 3.998 -7.859 1.00 41.35 N ATOM 0 H GLN A 14 4.832 4.480 -7.899 1.00 22.52 H new ATOM 0 HA GLN A 14 6.681 2.385 -7.135 1.00 64.45 H new ATOM 0 HB2 GLN A 14 5.270 4.695 -5.846 1.00 63.24 H new ATOM 0 HB3 GLN A 14 5.758 3.374 -4.803 1.00 63.24 H new ATOM 0 HG2 GLN A 14 7.429 5.248 -4.995 1.00 43.33 H new ATOM 0 HG3 GLN A 14 8.066 3.653 -5.342 1.00 43.33 H new ATOM 0 HE21 GLN A 14 8.488 3.030 -7.547 1.00 41.35 H new ATOM 0 HE22 GLN A 14 8.750 4.265 -8.783 1.00 41.35 H new ATOM 205 N CYS A 15 4.618 0.761 -7.264 1.00 13.05 N ATOM 206 CA CYS A 15 3.691 -0.325 -6.968 1.00 12.42 C ATOM 207 C CYS A 15 4.445 -1.591 -6.573 1.00 73.32 C ATOM 208 O CYS A 15 5.008 -2.282 -7.423 1.00 5.22 O ATOM 209 CB CYS A 15 2.798 -0.605 -8.178 1.00 64.34 C ATOM 210 SG CYS A 15 1.303 -1.571 -7.792 1.00 13.32 S ATOM 0 H CYS A 15 5.155 0.635 -8.122 1.00 13.05 H new ATOM 0 HA CYS A 15 3.067 -0.019 -6.128 1.00 12.42 H new ATOM 0 HB2 CYS A 15 2.499 0.344 -8.623 1.00 64.34 H new ATOM 0 HB3 CYS A 15 3.379 -1.140 -8.929 1.00 64.34 H new ATOM 215 N CYS A 16 4.450 -1.891 -5.279 1.00 2.24 N ATOM 216 CA CYS A 16 5.134 -3.073 -4.770 1.00 21.53 C ATOM 217 C CYS A 16 4.792 -4.302 -5.608 1.00 24.24 C ATOM 218 O CYS A 16 5.622 -4.795 -6.373 1.00 14.14 O ATOM 219 CB CYS A 16 4.755 -3.318 -3.308 1.00 10.02 C ATOM 220 SG CYS A 16 5.695 -2.309 -2.117 1.00 55.22 S ATOM 0 H CYS A 16 3.987 -1.331 -4.563 1.00 2.24 H new ATOM 0 HA CYS A 16 6.208 -2.897 -4.835 1.00 21.53 H new ATOM 0 HB2 CYS A 16 3.692 -3.115 -3.180 1.00 10.02 H new ATOM 0 HB3 CYS A 16 4.908 -4.372 -3.076 1.00 10.02 H new ATOM 225 N ASP A 17 3.566 -4.791 -5.457 1.00 64.25 N ATOM 226 CA ASP A 17 3.114 -5.961 -6.201 1.00 34.32 C ATOM 227 C ASP A 17 1.983 -5.594 -7.157 1.00 11.24 C ATOM 228 O ASP A 17 1.326 -4.563 -7.012 1.00 54.24 O ATOM 229 CB ASP A 17 2.649 -7.055 -5.238 1.00 70.21 C ATOM 230 CG ASP A 17 2.127 -6.492 -3.931 1.00 31.42 C ATOM 231 OD1 ASP A 17 1.293 -5.564 -3.976 1.00 21.11 O ATOM 232 OD2 ASP A 17 2.553 -6.980 -2.862 1.00 53.35 O ATOM 0 H ASP A 17 2.868 -4.396 -4.827 1.00 64.25 H new ATOM 0 HA ASP A 17 3.954 -6.335 -6.787 1.00 34.32 H new ATOM 0 HB2 ASP A 17 1.866 -7.646 -5.714 1.00 70.21 H new ATOM 0 HB3 ASP A 17 3.479 -7.731 -5.033 1.00 70.21 H new ATOM 237 N PRO A 18 1.750 -6.456 -8.158 1.00 4.51 N ATOM 238 CA PRO A 18 2.527 -7.686 -8.340 1.00 13.40 C ATOM 239 C PRO A 18 3.959 -7.407 -8.782 1.00 3.22 C ATOM 240 O PRO A 18 4.909 -7.949 -8.217 1.00 44.01 O ATOM 241 CB PRO A 18 1.763 -8.428 -9.439 1.00 51.45 C ATOM 242 CG PRO A 18 1.055 -7.358 -10.197 1.00 14.13 C ATOM 243 CD PRO A 18 0.712 -6.295 -9.190 1.00 21.14 C ATOM 0 HA PRO A 18 2.621 -8.250 -7.412 1.00 13.40 H new ATOM 0 HB2 PRO A 18 2.441 -8.988 -10.084 1.00 51.45 H new ATOM 0 HB3 PRO A 18 1.060 -9.146 -9.017 1.00 51.45 H new ATOM 0 HG2 PRO A 18 1.688 -6.956 -10.988 1.00 14.13 H new ATOM 0 HG3 PRO A 18 0.156 -7.748 -10.675 1.00 14.13 H new ATOM 0 HD2 PRO A 18 0.736 -5.299 -9.633 1.00 21.14 H new ATOM 0 HD3 PRO A 18 -0.288 -6.437 -8.780 1.00 21.14 H new ATOM 251 N TRP A 19 4.107 -6.559 -9.793 1.00 51.11 N ATOM 252 CA TRP A 19 5.425 -6.208 -10.310 1.00 70.21 C ATOM 253 C TRP A 19 5.590 -4.695 -10.399 1.00 72.11 C ATOM 254 O TRP A 19 5.997 -4.047 -9.434 1.00 33.12 O ATOM 255 CB TRP A 19 5.640 -6.839 -11.687 1.00 11.12 C ATOM 256 CG TRP A 19 5.902 -8.313 -11.630 1.00 62.53 C ATOM 257 CD1 TRP A 19 5.102 -9.308 -12.117 1.00 43.41 C ATOM 258 CD2 TRP A 19 7.042 -8.960 -11.053 1.00 11.44 C ATOM 259 NE1 TRP A 19 5.676 -10.533 -11.877 1.00 10.22 N ATOM 260 CE2 TRP A 19 6.867 -10.347 -11.226 1.00 13.52 C ATOM 261 CE3 TRP A 19 8.194 -8.502 -10.408 1.00 10.41 C ATOM 262 CZ2 TRP A 19 7.800 -11.276 -10.776 1.00 65.31 C ATOM 263 CZ3 TRP A 19 9.120 -9.426 -9.962 1.00 14.32 C ATOM 264 CH2 TRP A 19 8.919 -10.800 -10.148 1.00 41.11 C ATOM 0 H TRP A 19 3.331 -6.102 -10.271 1.00 51.11 H new ATOM 0 HA TRP A 19 6.174 -6.596 -9.619 1.00 70.21 H new ATOM 0 HB2 TRP A 19 4.760 -6.657 -12.304 1.00 11.12 H new ATOM 0 HB3 TRP A 19 6.480 -6.347 -12.177 1.00 11.12 H new ATOM 0 HD1 TRP A 19 4.157 -9.154 -12.617 1.00 43.41 H new ATOM 0 HE1 TRP A 19 5.280 -11.435 -12.141 1.00 10.22 H new ATOM 0 HE3 TRP A 19 8.358 -7.445 -10.261 1.00 10.41 H new ATOM 0 HZ2 TRP A 19 7.647 -12.336 -10.917 1.00 65.31 H new ATOM 0 HZ3 TRP A 19 10.014 -9.083 -9.462 1.00 14.32 H new ATOM 0 HH2 TRP A 19 9.662 -11.497 -9.789 1.00 41.11 H new ATOM 275 N LEU A 20 5.272 -4.137 -11.562 1.00 34.11 N ATOM 276 CA LEU A 20 5.384 -2.699 -11.776 1.00 44.44 C ATOM 277 C LEU A 20 4.049 -2.107 -12.217 1.00 20.41 C ATOM 278 O LEU A 20 3.157 -2.828 -12.667 1.00 1.53 O ATOM 279 CB LEU A 20 6.457 -2.402 -12.826 1.00 22.13 C ATOM 280 CG LEU A 20 6.427 -3.274 -14.081 1.00 63.33 C ATOM 281 CD1 LEU A 20 6.961 -2.504 -15.279 1.00 73.02 C ATOM 282 CD2 LEU A 20 7.230 -4.549 -13.864 1.00 73.03 C ATOM 0 H LEU A 20 4.935 -4.659 -12.371 1.00 34.11 H new ATOM 0 HA LEU A 20 5.670 -2.238 -10.831 1.00 44.44 H new ATOM 0 HB2 LEU A 20 6.361 -1.360 -13.130 1.00 22.13 H new ATOM 0 HB3 LEU A 20 7.435 -2.509 -12.357 1.00 22.13 H new ATOM 0 HG LEU A 20 5.392 -3.550 -14.284 1.00 63.33 H new ATOM 0 HD11 LEU A 20 6.932 -3.141 -16.163 1.00 73.02 H new ATOM 0 HD12 LEU A 20 6.345 -1.621 -15.448 1.00 73.02 H new ATOM 0 HD13 LEU A 20 7.989 -2.198 -15.086 1.00 73.02 H new ATOM 0 HD21 LEU A 20 7.198 -5.158 -14.768 1.00 73.03 H new ATOM 0 HD22 LEU A 20 8.265 -4.293 -13.636 1.00 73.03 H new ATOM 0 HD23 LEU A 20 6.803 -5.111 -13.033 1.00 73.03 H new ATOM 294 N CYS A 21 3.919 -0.791 -12.087 1.00 34.54 N ATOM 295 CA CYS A 21 2.693 -0.102 -12.472 1.00 45.14 C ATOM 296 C CYS A 21 2.785 0.408 -13.908 1.00 30.51 C ATOM 297 O CYS A 21 3.456 1.403 -14.184 1.00 73.35 O ATOM 298 CB CYS A 21 2.419 1.065 -11.522 1.00 3.22 C ATOM 299 SG CYS A 21 0.676 1.592 -11.474 1.00 61.24 S ATOM 0 H CYS A 21 4.648 -0.180 -11.718 1.00 34.54 H new ATOM 0 HA CYS A 21 1.870 -0.814 -12.409 1.00 45.14 H new ATOM 0 HB2 CYS A 21 2.729 0.781 -10.516 1.00 3.22 H new ATOM 0 HB3 CYS A 21 3.036 1.913 -11.819 1.00 3.22 H new ATOM 304 N THR A 22 2.105 -0.282 -14.819 1.00 43.22 N ATOM 305 CA THR A 22 2.110 0.099 -16.226 1.00 11.21 C ATOM 306 C THR A 22 0.725 -0.057 -16.842 1.00 74.24 C ATOM 307 O THR A 22 0.057 -1.079 -16.678 1.00 2.30 O ATOM 308 CB THR A 22 3.116 -0.743 -17.033 1.00 4.24 C ATOM 309 OG1 THR A 22 4.439 -0.219 -16.865 1.00 34.11 O ATOM 310 CG2 THR A 22 2.753 -0.752 -18.510 1.00 32.23 C ATOM 0 H THR A 22 1.544 -1.107 -14.607 1.00 43.22 H new ATOM 0 HA THR A 22 2.408 1.147 -16.269 1.00 11.21 H new ATOM 0 HB THR A 22 3.080 -1.767 -16.660 1.00 4.24 H new ATOM 0 HG1 THR A 22 4.476 0.320 -16.047 1.00 34.11 H new ATOM 0 HG21 THR A 22 3.478 -1.353 -19.059 1.00 32.23 H new ATOM 0 HG22 THR A 22 1.758 -1.178 -18.637 1.00 32.23 H new ATOM 0 HG23 THR A 22 2.763 0.268 -18.893 1.00 32.23 H new ATOM 318 N PRO A 23 0.280 0.978 -17.570 1.00 72.24 N ATOM 319 CA PRO A 23 1.065 2.199 -17.773 1.00 1.05 C ATOM 320 C PRO A 23 1.192 3.024 -16.497 1.00 11.53 C ATOM 321 O PRO A 23 0.545 2.752 -15.485 1.00 73.14 O ATOM 322 CB PRO A 23 0.264 2.965 -18.828 1.00 13.42 C ATOM 323 CG PRO A 23 -1.134 2.476 -18.671 1.00 75.43 C ATOM 324 CD PRO A 23 -1.024 1.036 -18.252 1.00 33.21 C ATOM 0 HA PRO A 23 2.090 1.980 -18.073 1.00 1.05 H new ATOM 0 HB2 PRO A 23 0.327 4.041 -18.669 1.00 13.42 H new ATOM 0 HB3 PRO A 23 0.642 2.769 -19.831 1.00 13.42 H new ATOM 0 HG2 PRO A 23 -1.670 3.060 -17.923 1.00 75.43 H new ATOM 0 HG3 PRO A 23 -1.687 2.569 -19.605 1.00 75.43 H new ATOM 0 HD2 PRO A 23 -1.838 0.748 -17.587 1.00 33.21 H new ATOM 0 HD3 PRO A 23 -1.059 0.364 -19.110 1.00 33.21 H new ATOM 332 N PRO A 24 2.045 4.059 -16.542 1.00 71.44 N ATOM 333 CA PRO A 24 2.275 4.946 -15.398 1.00 65.43 C ATOM 334 C PRO A 24 1.069 5.828 -15.096 1.00 72.41 C ATOM 335 O PRO A 24 0.232 5.486 -14.260 1.00 24.44 O ATOM 336 CB PRO A 24 3.464 5.800 -15.846 1.00 12.30 C ATOM 337 CG PRO A 24 3.399 5.789 -17.334 1.00 63.13 C ATOM 338 CD PRO A 24 2.849 4.442 -17.715 1.00 24.04 C ATOM 0 HA PRO A 24 2.455 4.388 -14.479 1.00 65.43 H new ATOM 0 HB2 PRO A 24 3.393 6.815 -15.454 1.00 12.30 H new ATOM 0 HB3 PRO A 24 4.406 5.386 -15.488 1.00 12.30 H new ATOM 0 HG2 PRO A 24 2.759 6.590 -17.702 1.00 63.13 H new ATOM 0 HG3 PRO A 24 4.386 5.945 -17.769 1.00 63.13 H new ATOM 0 HD2 PRO A 24 2.241 4.497 -18.618 1.00 24.04 H new ATOM 0 HD3 PRO A 24 3.645 3.723 -17.909 1.00 24.04 H new ATOM 346 N ILE A 25 0.985 6.963 -15.782 1.00 31.42 N ATOM 347 CA ILE A 25 -0.121 7.892 -15.587 1.00 42.10 C ATOM 348 C ILE A 25 -1.459 7.223 -15.881 1.00 14.43 C ATOM 349 O ILE A 25 -1.787 6.948 -17.035 1.00 62.14 O ATOM 350 CB ILE A 25 0.026 9.137 -16.482 1.00 72.21 C ATOM 351 CG1 ILE A 25 1.463 9.661 -16.433 1.00 74.54 C ATOM 352 CG2 ILE A 25 -0.953 10.218 -16.050 1.00 1.42 C ATOM 353 CD1 ILE A 25 1.649 10.981 -17.148 1.00 21.14 C ATOM 0 H ILE A 25 1.669 7.261 -16.477 1.00 31.42 H new ATOM 0 HA ILE A 25 -0.094 8.201 -14.542 1.00 42.10 H new ATOM 0 HB ILE A 25 -0.203 8.856 -17.510 1.00 72.21 H new ATOM 0 HG12 ILE A 25 1.764 9.775 -15.392 1.00 74.54 H new ATOM 0 HG13 ILE A 25 2.127 8.920 -16.877 1.00 74.54 H new ATOM 0 HG21 ILE A 25 -0.837 11.091 -16.692 1.00 1.42 H new ATOM 0 HG22 ILE A 25 -1.972 9.840 -16.132 1.00 1.42 H new ATOM 0 HG23 ILE A 25 -0.752 10.498 -15.016 1.00 1.42 H new ATOM 0 HD11 ILE A 25 2.691 11.292 -17.073 1.00 21.14 H new ATOM 0 HD12 ILE A 25 1.379 10.867 -18.198 1.00 21.14 H new ATOM 0 HD13 ILE A 25 1.011 11.736 -16.689 1.00 21.14 H new ATOM 365 N ILE A 26 -2.230 6.967 -14.829 1.00 24.31 N ATOM 366 CA ILE A 26 -3.534 6.333 -14.975 1.00 12.15 C ATOM 367 C ILE A 26 -3.397 4.901 -15.480 1.00 45.12 C ATOM 368 O ILE A 26 -3.602 4.626 -16.662 1.00 2.44 O ATOM 369 CB ILE A 26 -4.439 7.122 -15.940 1.00 65.20 C ATOM 370 CG1 ILE A 26 -4.423 8.610 -15.587 1.00 10.53 C ATOM 371 CG2 ILE A 26 -5.858 6.577 -15.900 1.00 14.10 C ATOM 372 CD1 ILE A 26 -4.840 8.898 -14.161 1.00 72.53 C ATOM 0 H ILE A 26 -1.974 7.189 -13.867 1.00 24.31 H new ATOM 0 HA ILE A 26 -3.992 6.324 -13.986 1.00 12.15 H new ATOM 0 HB ILE A 26 -4.055 7.005 -16.953 1.00 65.20 H new ATOM 0 HG12 ILE A 26 -3.419 9.003 -15.750 1.00 10.53 H new ATOM 0 HG13 ILE A 26 -5.088 9.143 -16.266 1.00 10.53 H new ATOM 0 HG21 ILE A 26 -6.485 7.145 -16.587 1.00 14.10 H new ATOM 0 HG22 ILE A 26 -5.853 5.528 -16.196 1.00 14.10 H new ATOM 0 HG23 ILE A 26 -6.254 6.667 -14.888 1.00 14.10 H new ATOM 0 HD11 ILE A 26 -4.805 9.973 -13.982 1.00 72.53 H new ATOM 0 HD12 ILE A 26 -5.855 8.536 -13.999 1.00 72.53 H new ATOM 0 HD13 ILE A 26 -4.161 8.393 -13.474 1.00 72.53 H new ATOM 384 N GLY A 27 -3.049 3.991 -14.576 1.00 22.43 N ATOM 385 CA GLY A 27 -2.891 2.597 -14.949 1.00 34.04 C ATOM 386 C GLY A 27 -2.899 1.671 -13.748 1.00 53.24 C ATOM 387 O GLY A 27 -3.049 2.118 -12.611 1.00 41.51 O ATOM 0 H GLY A 27 -2.874 4.194 -13.592 1.00 22.43 H new ATOM 0 HA2 GLY A 27 -3.694 2.313 -15.629 1.00 34.04 H new ATOM 0 HA3 GLY A 27 -1.955 2.473 -15.493 1.00 34.04 H new ATOM 391 N PHE A 28 -2.739 0.376 -14.001 1.00 14.32 N ATOM 392 CA PHE A 28 -2.731 -0.616 -12.932 1.00 54.30 C ATOM 393 C PHE A 28 -1.522 -1.538 -13.055 1.00 73.32 C ATOM 394 O PHE A 28 -1.172 -1.979 -14.151 1.00 1.45 O ATOM 395 CB PHE A 28 -4.021 -1.439 -12.962 1.00 64.31 C ATOM 396 CG PHE A 28 -5.224 -0.653 -13.398 1.00 31.24 C ATOM 397 CD1 PHE A 28 -5.512 -0.491 -14.743 1.00 75.21 C ATOM 398 CD2 PHE A 28 -6.067 -0.076 -12.461 1.00 43.35 C ATOM 399 CE1 PHE A 28 -6.619 0.231 -15.147 1.00 53.33 C ATOM 400 CE2 PHE A 28 -7.175 0.647 -12.860 1.00 11.43 C ATOM 401 CZ PHE A 28 -7.451 0.802 -14.204 1.00 51.22 C ATOM 0 H PHE A 28 -2.613 -0.011 -14.936 1.00 14.32 H new ATOM 0 HA PHE A 28 -2.667 -0.088 -11.980 1.00 54.30 H new ATOM 0 HB2 PHE A 28 -3.887 -2.286 -13.635 1.00 64.31 H new ATOM 0 HB3 PHE A 28 -4.205 -1.848 -11.968 1.00 64.31 H new ATOM 0 HD1 PHE A 28 -4.864 -0.934 -15.485 1.00 75.21 H new ATOM 0 HD2 PHE A 28 -5.856 -0.193 -11.408 1.00 43.35 H new ATOM 0 HE1 PHE A 28 -6.833 0.349 -16.199 1.00 53.33 H new ATOM 0 HE2 PHE A 28 -7.825 1.091 -12.121 1.00 11.43 H new ATOM 0 HZ PHE A 28 -8.316 1.368 -14.517 1.00 51.22 H new ATOM 411 N CYS A 29 -0.888 -1.826 -11.924 1.00 23.32 N ATOM 412 CA CYS A 29 0.283 -2.695 -11.903 1.00 32.12 C ATOM 413 C CYS A 29 -0.126 -4.161 -12.008 1.00 31.51 C ATOM 414 O CYS A 29 -0.981 -4.634 -11.258 1.00 32.41 O ATOM 415 CB CYS A 29 1.088 -2.469 -10.622 1.00 25.41 C ATOM 416 SG CYS A 29 0.111 -2.621 -9.092 1.00 52.23 S ATOM 0 H CYS A 29 -1.165 -1.470 -11.009 1.00 23.32 H new ATOM 0 HA CYS A 29 0.905 -2.447 -12.763 1.00 32.12 H new ATOM 0 HB2 CYS A 29 1.908 -3.187 -10.590 1.00 25.41 H new ATOM 0 HB3 CYS A 29 1.535 -1.476 -10.657 1.00 25.41 H new ATOM 421 N LEU A 30 0.490 -4.876 -12.943 1.00 23.12 N ATOM 422 CA LEU A 30 0.191 -6.289 -13.147 1.00 25.44 C ATOM 423 C LEU A 30 1.466 -7.082 -13.416 1.00 64.13 C ATOM 424 O LEU A 30 2.475 -6.526 -13.849 1.00 45.11 O ATOM 425 CB LEU A 30 -0.786 -6.462 -14.311 1.00 3.51 C ATOM 426 CG LEU A 30 -0.316 -5.931 -15.666 1.00 5.13 C ATOM 427 CD1 LEU A 30 -0.989 -6.689 -16.799 1.00 31.31 C ATOM 428 CD2 LEU A 30 -0.594 -4.439 -15.780 1.00 71.32 C ATOM 0 H LEU A 30 1.200 -4.500 -13.572 1.00 23.12 H new ATOM 0 HA LEU A 30 -0.268 -6.673 -12.236 1.00 25.44 H new ATOM 0 HB2 LEU A 30 -1.010 -7.524 -14.417 1.00 3.51 H new ATOM 0 HB3 LEU A 30 -1.720 -5.964 -14.052 1.00 3.51 H new ATOM 0 HG LEU A 30 0.760 -6.086 -15.742 1.00 5.13 H new ATOM 0 HD11 LEU A 30 -0.642 -6.297 -17.755 1.00 31.31 H new ATOM 0 HD12 LEU A 30 -0.738 -7.747 -16.728 1.00 31.31 H new ATOM 0 HD13 LEU A 30 -2.070 -6.567 -16.727 1.00 31.31 H new ATOM 0 HD21 LEU A 30 -0.253 -4.078 -16.750 1.00 71.32 H new ATOM 0 HD22 LEU A 30 -1.665 -4.260 -15.682 1.00 71.32 H new ATOM 0 HD23 LEU A 30 -0.064 -3.909 -14.989 1.00 71.32 H new TER 440 LEU A 30