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= -0.721 K(o=-0.72,f=-1.6) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= -1.47 (180deg=-1.87) USER MOD Single : A 13 ASN : amide:sc= -3.23 K(o=-3.2,f=-6.2!) USER MOD Single : A 14 GLN : amide:sc= -0.274 X(o=-0.27,f=0) USER MOD Single : A 22 THR OG1 : rot 18:sc= 0.0023 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.260 -0.063 0.034 1.00 41.32 N ATOM 2 CA CYS A 1 2.028 -0.033 -1.205 1.00 4.32 C ATOM 3 C CYS A 1 1.149 -0.389 -2.399 1.00 75.44 C ATOM 4 O CYS A 1 1.505 -1.242 -3.213 1.00 31.41 O ATOM 5 CB CYS A 1 3.210 -1.001 -1.120 1.00 72.23 C ATOM 6 SG CYS A 1 4.696 -0.440 -2.011 1.00 64.24 S ATOM 0 H1 CYS A 1 1.879 0.183 0.832 1.00 41.32 H new ATOM 0 H2 CYS A 1 0.481 0.624 -0.024 1.00 41.32 H new ATOM 0 H3 CYS A 1 0.871 -1.017 0.178 1.00 41.32 H new ATOM 0 HA CYS A 1 2.406 0.980 -1.345 1.00 4.32 H new ATOM 0 HB2 CYS A 1 3.465 -1.155 -0.071 1.00 72.23 H new ATOM 0 HB3 CYS A 1 2.903 -1.968 -1.519 1.00 72.23 H new ATOM 11 N ILE A 2 -0.001 0.269 -2.498 1.00 11.41 N ATOM 12 CA ILE A 2 -0.931 0.023 -3.593 1.00 42.02 C ATOM 13 C ILE A 2 -1.475 -1.400 -3.542 1.00 74.43 C ATOM 14 O ILE A 2 -0.716 -2.363 -3.430 1.00 15.51 O ATOM 15 CB ILE A 2 -0.263 0.257 -4.961 1.00 75.34 C ATOM 16 CG1 ILE A 2 0.141 1.725 -5.112 1.00 71.30 C ATOM 17 CG2 ILE A 2 -1.201 -0.158 -6.086 1.00 22.24 C ATOM 18 CD1 ILE A 2 -1.037 2.665 -5.242 1.00 5.52 C ATOM 0 H ILE A 2 -0.311 0.977 -1.833 1.00 11.41 H new ATOM 0 HA ILE A 2 -1.754 0.728 -3.474 1.00 42.02 H new ATOM 0 HB ILE A 2 0.637 -0.356 -5.019 1.00 75.34 H new ATOM 0 HG12 ILE A 2 0.737 2.020 -4.249 1.00 71.30 H new ATOM 0 HG13 ILE A 2 0.778 1.830 -5.990 1.00 71.30 H new ATOM 0 HG21 ILE A 2 -0.715 0.013 -7.047 1.00 22.24 H new ATOM 0 HG22 ILE A 2 -1.444 -1.216 -5.986 1.00 22.24 H new ATOM 0 HG23 ILE A 2 -2.117 0.431 -6.032 1.00 22.24 H new ATOM 0 HD11 ILE A 2 -0.676 3.688 -5.345 1.00 5.52 H new ATOM 0 HD12 ILE A 2 -1.622 2.396 -6.121 1.00 5.52 H new ATOM 0 HD13 ILE A 2 -1.663 2.589 -4.353 1.00 5.52 H new ATOM 30 N ALA A 3 -2.796 -1.526 -3.628 1.00 23.35 N ATOM 31 CA ALA A 3 -3.442 -2.832 -3.595 1.00 72.31 C ATOM 32 C ALA A 3 -3.108 -3.641 -4.844 1.00 33.20 C ATOM 33 O ALA A 3 -2.728 -3.083 -5.874 1.00 74.41 O ATOM 34 CB ALA A 3 -4.949 -2.672 -3.455 1.00 23.12 C ATOM 0 H ALA A 3 -3.439 -0.740 -3.721 1.00 23.35 H new ATOM 0 HA ALA A 3 -3.063 -3.376 -2.729 1.00 72.31 H new ATOM 0 HB1 ALA A 3 -5.419 -3.655 -3.432 1.00 23.12 H new ATOM 0 HB2 ALA A 3 -5.174 -2.140 -2.530 1.00 23.12 H new ATOM 0 HB3 ALA A 3 -5.335 -2.106 -4.302 1.00 23.12 H new ATOM 40 N HIS A 4 -3.252 -4.959 -4.746 1.00 23.12 N ATOM 41 CA HIS A 4 -2.965 -5.845 -5.868 1.00 60.14 C ATOM 42 C HIS A 4 -3.725 -5.405 -7.116 1.00 33.02 C ATOM 43 O HIS A 4 -4.955 -5.345 -7.116 1.00 71.34 O ATOM 44 CB HIS A 4 -3.333 -7.286 -5.515 1.00 23.43 C ATOM 45 CG HIS A 4 -2.350 -7.948 -4.598 1.00 42.33 C ATOM 46 ND1 HIS A 4 -1.728 -7.288 -3.559 1.00 60.12 N ATOM 47 CD2 HIS A 4 -1.883 -9.218 -4.568 1.00 74.03 C ATOM 48 CE1 HIS A 4 -0.920 -8.124 -2.931 1.00 14.42 C ATOM 49 NE2 HIS A 4 -0.997 -9.302 -3.523 1.00 44.32 N ATOM 0 H HIS A 4 -3.566 -5.437 -3.901 1.00 23.12 H new ATOM 0 HA HIS A 4 -1.896 -5.792 -6.077 1.00 60.14 H new ATOM 0 HB2 HIS A 4 -4.318 -7.297 -5.048 1.00 23.43 H new ATOM 0 HB3 HIS A 4 -3.410 -7.868 -6.433 1.00 23.43 H new ATOM 0 HD2 HIS A 4 -2.157 -10.017 -5.241 1.00 74.03 H new ATOM 0 HE1 HIS A 4 -0.302 -7.885 -2.078 1.00 14.42 H new ATOM 0 HE2 HIS A 4 -0.482 -10.138 -3.248 1.00 44.32 H new ATOM 57 N TYR A 5 -2.986 -5.097 -8.175 1.00 61.45 N ATOM 58 CA TYR A 5 -3.590 -4.660 -9.428 1.00 52.31 C ATOM 59 C TYR A 5 -4.506 -3.461 -9.201 1.00 41.45 C ATOM 60 O TYR A 5 -5.539 -3.322 -9.854 1.00 54.02 O ATOM 61 CB TYR A 5 -4.379 -5.805 -10.066 1.00 12.44 C ATOM 62 CG TYR A 5 -3.818 -7.174 -9.754 1.00 14.33 C ATOM 63 CD1 TYR A 5 -2.572 -7.561 -10.231 1.00 52.43 C ATOM 64 CD2 TYR A 5 -4.535 -8.081 -8.983 1.00 3.45 C ATOM 65 CE1 TYR A 5 -2.056 -8.811 -9.950 1.00 2.45 C ATOM 66 CE2 TYR A 5 -4.026 -9.332 -8.695 1.00 24.05 C ATOM 67 CZ TYR A 5 -2.786 -9.692 -9.180 1.00 71.54 C ATOM 68 OH TYR A 5 -2.276 -10.939 -8.897 1.00 12.20 O ATOM 0 H TYR A 5 -1.967 -5.142 -8.191 1.00 61.45 H new ATOM 0 HA TYR A 5 -2.788 -4.360 -10.103 1.00 52.31 H new ATOM 0 HB2 TYR A 5 -5.413 -5.758 -9.723 1.00 12.44 H new ATOM 0 HB3 TYR A 5 -4.395 -5.666 -11.147 1.00 12.44 H new ATOM 0 HD1 TYR A 5 -1.997 -6.872 -10.832 1.00 52.43 H new ATOM 0 HD2 TYR A 5 -5.507 -7.803 -8.603 1.00 3.45 H new ATOM 0 HE1 TYR A 5 -1.087 -9.097 -10.331 1.00 2.45 H new ATOM 0 HE2 TYR A 5 -4.596 -10.025 -8.093 1.00 24.05 H new ATOM 0 HH TYR A 5 -2.914 -11.435 -8.343 1.00 12.20 H new ATOM 78 N GLY A 6 -4.117 -2.595 -8.270 1.00 41.33 N ATOM 79 CA GLY A 6 -4.912 -1.418 -7.973 1.00 52.21 C ATOM 80 C GLY A 6 -4.389 -0.175 -8.665 1.00 12.30 C ATOM 81 O GLY A 6 -3.189 -0.050 -8.911 1.00 73.03 O ATOM 0 H GLY A 6 -3.265 -2.688 -7.716 1.00 41.33 H new ATOM 0 HA2 GLY A 6 -5.943 -1.593 -8.279 1.00 52.21 H new ATOM 0 HA3 GLY A 6 -4.923 -1.253 -6.896 1.00 52.21 H new ATOM 85 N LYS A 7 -5.291 0.748 -8.982 1.00 12.15 N ATOM 86 CA LYS A 7 -4.916 1.988 -9.650 1.00 4.30 C ATOM 87 C LYS A 7 -3.776 2.682 -8.910 1.00 32.30 C ATOM 88 O LYS A 7 -3.625 2.527 -7.698 1.00 2.33 O ATOM 89 CB LYS A 7 -6.121 2.926 -9.745 1.00 74.11 C ATOM 90 CG LYS A 7 -6.607 3.150 -11.167 1.00 32.43 C ATOM 91 CD LYS A 7 -6.509 4.612 -11.566 1.00 2.40 C ATOM 92 CE LYS A 7 -5.072 5.108 -11.516 1.00 3.32 C ATOM 93 NZ LYS A 7 -4.975 6.562 -11.826 1.00 74.41 N ATOM 0 H LYS A 7 -6.288 0.660 -8.786 1.00 12.15 H new ATOM 0 HA LYS A 7 -4.576 1.740 -10.656 1.00 4.30 H new ATOM 0 HB2 LYS A 7 -6.938 2.516 -9.151 1.00 74.11 H new ATOM 0 HB3 LYS A 7 -5.858 3.888 -9.304 1.00 74.11 H new ATOM 0 HG2 LYS A 7 -6.016 2.544 -11.854 1.00 32.43 H new ATOM 0 HG3 LYS A 7 -7.641 2.816 -11.256 1.00 32.43 H new ATOM 0 HD2 LYS A 7 -6.905 4.743 -12.573 1.00 2.40 H new ATOM 0 HD3 LYS A 7 -7.126 5.214 -10.900 1.00 2.40 H new ATOM 0 HE2 LYS A 7 -4.657 4.919 -10.526 1.00 3.32 H new ATOM 0 HE3 LYS A 7 -4.468 4.544 -12.227 1.00 3.32 H new ATOM 0 HZ1 LYS A 7 -3.995 6.798 -12.081 1.00 74.41 H new ATOM 0 HZ2 LYS A 7 -5.605 6.790 -12.622 1.00 74.41 H new ATOM 0 HZ3 LYS A 7 -5.258 7.114 -10.991 1.00 74.41 H new ATOM 107 N CYS A 8 -2.978 3.447 -9.646 1.00 42.34 N ATOM 108 CA CYS A 8 -1.853 4.166 -9.060 1.00 63.34 C ATOM 109 C CYS A 8 -2.037 5.674 -9.203 1.00 65.22 C ATOM 110 O CYS A 8 -2.882 6.137 -9.969 1.00 60.21 O ATOM 111 CB CYS A 8 -0.544 3.735 -9.725 1.00 43.23 C ATOM 112 SG CYS A 8 -0.374 1.934 -9.935 1.00 61.44 S ATOM 0 H CYS A 8 -3.089 3.585 -10.650 1.00 42.34 H new ATOM 0 HA CYS A 8 -1.811 3.922 -7.998 1.00 63.34 H new ATOM 0 HB2 CYS A 8 -0.471 4.212 -10.702 1.00 43.23 H new ATOM 0 HB3 CYS A 8 0.292 4.101 -9.128 1.00 43.23 H new ATOM 117 N ASP A 9 -1.239 6.434 -8.461 1.00 51.10 N ATOM 118 CA ASP A 9 -1.312 7.890 -8.505 1.00 72.13 C ATOM 119 C ASP A 9 -1.020 8.406 -9.911 1.00 10.22 C ATOM 120 O ASP A 9 -1.311 9.557 -10.233 1.00 51.12 O ATOM 121 CB ASP A 9 -0.327 8.502 -7.509 1.00 25.24 C ATOM 122 CG ASP A 9 -0.352 7.801 -6.165 1.00 21.24 C ATOM 123 OD1 ASP A 9 -1.356 7.949 -5.438 1.00 32.14 O ATOM 124 OD2 ASP A 9 0.633 7.105 -5.839 1.00 71.34 O ATOM 0 H ASP A 9 -0.534 6.066 -7.822 1.00 51.10 H new ATOM 0 HA ASP A 9 -2.324 8.187 -8.231 1.00 72.13 H new ATOM 0 HB2 ASP A 9 0.680 8.453 -7.922 1.00 25.24 H new ATOM 0 HB3 ASP A 9 -0.564 9.557 -7.370 1.00 25.24 H new ATOM 129 N GLY A 10 -0.441 7.546 -10.743 1.00 53.15 N ATOM 130 CA GLY A 10 -0.118 7.934 -12.104 1.00 51.00 C ATOM 131 C GLY A 10 1.368 8.150 -12.308 1.00 3.12 C ATOM 132 O GLY A 10 2.098 7.216 -12.640 1.00 22.51 O ATOM 0 H GLY A 10 -0.190 6.588 -10.499 1.00 53.15 H new ATOM 0 HA2 GLY A 10 -0.468 7.163 -12.791 1.00 51.00 H new ATOM 0 HA3 GLY A 10 -0.653 8.850 -12.354 1.00 51.00 H new ATOM 136 N ILE A 11 1.818 9.385 -12.110 1.00 74.23 N ATOM 137 CA ILE A 11 3.227 9.720 -12.275 1.00 74.01 C ATOM 138 C ILE A 11 4.102 8.888 -11.345 1.00 22.44 C ATOM 139 O ILE A 11 5.300 8.729 -11.580 1.00 43.14 O ATOM 140 CB ILE A 11 3.485 11.214 -12.005 1.00 22.00 C ATOM 141 CG1 ILE A 11 3.109 11.567 -10.564 1.00 62.34 C ATOM 142 CG2 ILE A 11 2.703 12.073 -12.988 1.00 25.04 C ATOM 143 CD1 ILE A 11 4.278 12.052 -9.736 1.00 63.12 C ATOM 0 H ILE A 11 1.227 10.170 -11.835 1.00 74.23 H new ATOM 0 HA ILE A 11 3.486 9.496 -13.310 1.00 74.01 H new ATOM 0 HB ILE A 11 4.547 11.415 -12.143 1.00 22.00 H new ATOM 0 HG12 ILE A 11 2.339 12.338 -10.577 1.00 62.34 H new ATOM 0 HG13 ILE A 11 2.674 10.690 -10.085 1.00 62.34 H new ATOM 0 HG21 ILE A 11 2.896 13.126 -12.784 1.00 25.04 H new ATOM 0 HG22 ILE A 11 3.015 11.837 -14.005 1.00 25.04 H new ATOM 0 HG23 ILE A 11 1.637 11.872 -12.879 1.00 25.04 H new ATOM 0 HD11 ILE A 11 3.938 12.284 -8.727 1.00 63.12 H new ATOM 0 HD12 ILE A 11 5.040 11.274 -9.692 1.00 63.12 H new ATOM 0 HD13 ILE A 11 4.699 12.948 -10.191 1.00 63.12 H new ATOM 155 N ILE A 12 3.496 8.357 -10.288 1.00 72.12 N ATOM 156 CA ILE A 12 4.220 7.538 -9.324 1.00 13.01 C ATOM 157 C ILE A 12 4.006 6.052 -9.594 1.00 11.51 C ATOM 158 O ILE A 12 2.958 5.497 -9.268 1.00 72.23 O ATOM 159 CB ILE A 12 3.787 7.853 -7.880 1.00 14.40 C ATOM 160 CG1 ILE A 12 3.915 9.352 -7.602 1.00 4.44 C ATOM 161 CG2 ILE A 12 4.619 7.052 -6.890 1.00 72.13 C ATOM 162 CD1 ILE A 12 3.426 9.756 -6.229 1.00 13.25 C ATOM 0 H ILE A 12 2.505 8.479 -10.078 1.00 72.12 H new ATOM 0 HA ILE A 12 5.277 7.777 -9.438 1.00 13.01 H new ATOM 0 HB ILE A 12 2.742 7.568 -7.760 1.00 14.40 H new ATOM 0 HG12 ILE A 12 4.960 9.645 -7.707 1.00 4.44 H new ATOM 0 HG13 ILE A 12 3.352 9.902 -8.356 1.00 4.44 H new ATOM 0 HG21 ILE A 12 4.301 7.286 -5.874 1.00 72.13 H new ATOM 0 HG22 ILE A 12 4.482 5.987 -7.077 1.00 72.13 H new ATOM 0 HG23 ILE A 12 5.672 7.308 -7.008 1.00 72.13 H new ATOM 0 HD11 ILE A 12 3.547 10.832 -6.102 1.00 13.25 H new ATOM 0 HD12 ILE A 12 2.373 9.495 -6.126 1.00 13.25 H new ATOM 0 HD13 ILE A 12 4.005 9.233 -5.468 1.00 13.25 H new ATOM 174 N ASN A 13 5.008 5.415 -10.190 1.00 22.31 N ATOM 175 CA ASN A 13 4.931 3.992 -10.503 1.00 14.43 C ATOM 176 C ASN A 13 5.469 3.152 -9.349 1.00 32.50 C ATOM 177 O ASN A 13 6.013 2.068 -9.560 1.00 33.14 O ATOM 178 CB ASN A 13 5.715 3.686 -11.781 1.00 15.55 C ATOM 179 CG ASN A 13 5.152 4.407 -12.991 1.00 35.44 C ATOM 180 OD1 ASN A 13 4.610 3.781 -13.903 1.00 3.54 O ATOM 181 ND2 ASN A 13 5.277 5.729 -13.004 1.00 23.44 N ATOM 0 H ASN A 13 5.883 5.861 -10.466 1.00 22.31 H new ATOM 0 HA ASN A 13 3.883 3.736 -10.658 1.00 14.43 H new ATOM 0 HB2 ASN A 13 6.757 3.974 -11.642 1.00 15.55 H new ATOM 0 HB3 ASN A 13 5.702 2.611 -11.963 1.00 15.55 H new ATOM 0 HD21 ASN A 13 4.917 6.268 -13.792 1.00 23.44 H new ATOM 0 HD22 ASN A 13 5.733 6.206 -12.226 1.00 23.44 H new ATOM 188 N GLN A 14 5.312 3.659 -8.131 1.00 2.13 N ATOM 189 CA GLN A 14 5.783 2.955 -6.944 1.00 34.41 C ATOM 190 C GLN A 14 4.780 1.890 -6.510 1.00 4.23 C ATOM 191 O GLN A 14 4.117 2.030 -5.482 1.00 33.41 O ATOM 192 CB GLN A 14 6.023 3.942 -5.801 1.00 2.04 C ATOM 193 CG GLN A 14 7.045 3.459 -4.784 1.00 64.15 C ATOM 194 CD GLN A 14 8.459 3.883 -5.132 1.00 31.04 C ATOM 195 OE1 GLN A 14 8.995 4.828 -4.553 1.00 45.30 O ATOM 196 NE2 GLN A 14 9.071 3.184 -6.081 1.00 13.24 N ATOM 0 H GLN A 14 4.862 4.554 -7.940 1.00 2.13 H new ATOM 0 HA GLN A 14 6.723 2.463 -7.193 1.00 34.41 H new ATOM 0 HB2 GLN A 14 6.358 4.892 -6.217 1.00 2.04 H new ATOM 0 HB3 GLN A 14 5.078 4.132 -5.292 1.00 2.04 H new ATOM 0 HG2 GLN A 14 6.785 3.848 -3.800 1.00 64.15 H new ATOM 0 HG3 GLN A 14 7.001 2.372 -4.719 1.00 64.15 H new ATOM 0 HE21 GLN A 14 8.588 2.408 -6.534 1.00 13.24 H new ATOM 0 HE22 GLN A 14 10.024 3.423 -6.356 1.00 13.24 H new ATOM 205 N CYS A 15 4.675 0.827 -7.299 1.00 60.33 N ATOM 206 CA CYS A 15 3.753 -0.262 -6.998 1.00 3.11 C ATOM 207 C CYS A 15 4.512 -1.511 -6.557 1.00 53.44 C ATOM 208 O CYS A 15 5.100 -2.215 -7.378 1.00 60.13 O ATOM 209 CB CYS A 15 2.890 -0.581 -8.220 1.00 43.44 C ATOM 210 SG CYS A 15 1.372 -1.511 -7.837 1.00 12.15 S ATOM 0 H CYS A 15 5.217 0.696 -8.153 1.00 60.33 H new ATOM 0 HA CYS A 15 3.108 0.058 -6.180 1.00 3.11 H new ATOM 0 HB2 CYS A 15 2.617 0.353 -8.712 1.00 43.44 H new ATOM 0 HB3 CYS A 15 3.484 -1.154 -8.931 1.00 43.44 H new ATOM 215 N CYS A 16 4.493 -1.779 -5.256 1.00 43.11 N ATOM 216 CA CYS A 16 5.178 -2.942 -4.705 1.00 5.32 C ATOM 217 C CYS A 16 4.871 -4.193 -5.523 1.00 11.33 C ATOM 218 O CYS A 16 5.746 -4.737 -6.197 1.00 14.21 O ATOM 219 CB CYS A 16 4.768 -3.158 -3.247 1.00 75.21 C ATOM 220 SG CYS A 16 5.784 -2.243 -2.044 1.00 41.21 S ATOM 0 H CYS A 16 4.011 -1.206 -4.563 1.00 43.11 H new ATOM 0 HA CYS A 16 6.251 -2.755 -4.750 1.00 5.32 H new ATOM 0 HB2 CYS A 16 3.726 -2.861 -3.126 1.00 75.21 H new ATOM 0 HB3 CYS A 16 4.825 -4.222 -3.019 1.00 75.21 H new ATOM 225 N ASP A 17 3.623 -4.643 -5.458 1.00 12.21 N ATOM 226 CA ASP A 17 3.199 -5.829 -6.193 1.00 55.31 C ATOM 227 C ASP A 17 2.062 -5.495 -7.154 1.00 13.41 C ATOM 228 O ASP A 17 1.374 -4.483 -7.013 1.00 21.10 O ATOM 229 CB ASP A 17 2.757 -6.926 -5.223 1.00 1.41 C ATOM 230 CG ASP A 17 1.248 -7.036 -5.121 1.00 45.22 C ATOM 231 OD1 ASP A 17 0.627 -6.135 -4.520 1.00 43.54 O ATOM 232 OD2 ASP A 17 0.689 -8.024 -5.642 1.00 10.23 O ATOM 0 H ASP A 17 2.887 -4.205 -4.904 1.00 12.21 H new ATOM 0 HA ASP A 17 4.048 -6.189 -6.774 1.00 55.31 H new ATOM 0 HB2 ASP A 17 3.167 -7.882 -5.549 1.00 1.41 H new ATOM 0 HB3 ASP A 17 3.171 -6.722 -4.236 1.00 1.41 H new ATOM 237 N PRO A 18 1.859 -6.363 -8.156 1.00 34.13 N ATOM 238 CA PRO A 18 2.671 -7.570 -8.334 1.00 22.12 C ATOM 239 C PRO A 18 4.097 -7.250 -8.770 1.00 31.13 C ATOM 240 O PRO A 18 5.060 -7.762 -8.199 1.00 71.21 O ATOM 241 CB PRO A 18 1.934 -8.335 -9.436 1.00 51.52 C ATOM 242 CG PRO A 18 1.198 -7.286 -10.197 1.00 60.20 C ATOM 243 CD PRO A 18 0.821 -6.233 -9.192 1.00 35.30 C ATOM 0 HA PRO A 18 2.777 -8.130 -7.405 1.00 22.12 H new ATOM 0 HB2 PRO A 18 2.631 -8.874 -10.078 1.00 51.52 H new ATOM 0 HB3 PRO A 18 1.250 -9.073 -9.017 1.00 51.52 H new ATOM 0 HG2 PRO A 18 1.822 -6.867 -10.986 1.00 60.20 H new ATOM 0 HG3 PRO A 18 0.312 -7.702 -10.678 1.00 60.20 H new ATOM 0 HD2 PRO A 18 0.818 -5.237 -9.635 1.00 35.30 H new ATOM 0 HD3 PRO A 18 -0.176 -6.404 -8.786 1.00 35.30 H new ATOM 251 N TRP A 19 4.224 -6.401 -9.783 1.00 1.34 N ATOM 252 CA TRP A 19 5.534 -6.012 -10.294 1.00 74.33 C ATOM 253 C TRP A 19 5.661 -4.495 -10.368 1.00 10.21 C ATOM 254 O TRP A 19 6.051 -3.847 -9.396 1.00 11.42 O ATOM 255 CB TRP A 19 5.765 -6.624 -11.677 1.00 44.31 C ATOM 256 CG TRP A 19 6.023 -8.100 -11.638 1.00 51.34 C ATOM 257 CD1 TRP A 19 5.236 -9.083 -12.166 1.00 52.03 C ATOM 258 CD2 TRP A 19 7.143 -8.759 -11.038 1.00 42.31 C ATOM 259 NE1 TRP A 19 5.799 -10.314 -11.930 1.00 44.32 N ATOM 260 CE2 TRP A 19 6.970 -10.142 -11.241 1.00 4.03 C ATOM 261 CE3 TRP A 19 8.276 -8.315 -10.351 1.00 64.11 C ATOM 262 CZ2 TRP A 19 7.888 -11.082 -10.779 1.00 42.14 C ATOM 263 CZ3 TRP A 19 9.186 -9.249 -9.894 1.00 21.23 C ATOM 264 CH2 TRP A 19 8.988 -10.619 -10.110 1.00 25.51 C ATOM 0 H TRP A 19 3.437 -5.969 -10.267 1.00 1.34 H new ATOM 0 HA TRP A 19 6.292 -6.387 -9.606 1.00 74.33 H new ATOM 0 HB2 TRP A 19 4.893 -6.431 -12.302 1.00 44.31 H new ATOM 0 HB3 TRP A 19 6.612 -6.127 -12.150 1.00 44.31 H new ATOM 0 HD1 TRP A 19 4.307 -8.917 -12.692 1.00 52.03 H new ATOM 0 HE1 TRP A 19 5.408 -11.210 -12.221 1.00 44.32 H new ATOM 0 HE3 TRP A 19 8.437 -7.261 -10.180 1.00 64.11 H new ATOM 0 HZ2 TRP A 19 7.737 -12.139 -10.943 1.00 42.14 H new ATOM 0 HZ3 TRP A 19 10.065 -8.917 -9.361 1.00 21.23 H new ATOM 0 HH2 TRP A 19 9.718 -11.324 -9.741 1.00 25.51 H new ATOM 275 N LEU A 20 5.330 -3.933 -11.525 1.00 60.14 N ATOM 276 CA LEU A 20 5.407 -2.490 -11.725 1.00 63.24 C ATOM 277 C LEU A 20 4.076 -1.937 -12.224 1.00 31.51 C ATOM 278 O LEU A 20 3.229 -2.681 -12.720 1.00 22.42 O ATOM 279 CB LEU A 20 6.518 -2.152 -12.722 1.00 31.34 C ATOM 280 CG LEU A 20 6.567 -3.008 -13.988 1.00 21.33 C ATOM 281 CD1 LEU A 20 7.135 -2.209 -15.150 1.00 63.44 C ATOM 282 CD2 LEU A 20 7.390 -4.266 -13.750 1.00 2.25 C ATOM 0 H LEU A 20 5.006 -4.455 -12.339 1.00 60.14 H new ATOM 0 HA LEU A 20 5.635 -2.027 -10.765 1.00 63.24 H new ATOM 0 HB2 LEU A 20 6.409 -1.108 -13.017 1.00 31.34 H new ATOM 0 HB3 LEU A 20 7.477 -2.240 -12.211 1.00 31.34 H new ATOM 0 HG LEU A 20 5.550 -3.306 -14.242 1.00 21.33 H new ATOM 0 HD11 LEU A 20 7.162 -2.834 -16.042 1.00 63.44 H new ATOM 0 HD12 LEU A 20 6.505 -1.339 -15.336 1.00 63.44 H new ATOM 0 HD13 LEU A 20 8.145 -1.880 -14.906 1.00 63.44 H new ATOM 0 HD21 LEU A 20 7.414 -4.863 -14.662 1.00 2.25 H new ATOM 0 HD22 LEU A 20 8.407 -3.988 -13.471 1.00 2.25 H new ATOM 0 HD23 LEU A 20 6.940 -4.849 -12.946 1.00 2.25 H new ATOM 294 N CYS A 21 3.898 -0.627 -12.091 1.00 21.30 N ATOM 295 CA CYS A 21 2.671 0.027 -12.529 1.00 70.31 C ATOM 296 C CYS A 21 2.803 0.524 -13.966 1.00 12.34 C ATOM 297 O CYS A 21 3.461 1.531 -14.228 1.00 43.34 O ATOM 298 CB CYS A 21 2.332 1.196 -11.602 1.00 23.41 C ATOM 299 SG CYS A 21 0.586 1.711 -11.663 1.00 42.41 S ATOM 0 H CYS A 21 4.589 0.003 -11.683 1.00 21.30 H new ATOM 0 HA CYS A 21 1.864 -0.705 -12.489 1.00 70.31 H new ATOM 0 HB2 CYS A 21 2.582 0.918 -10.578 1.00 23.41 H new ATOM 0 HB3 CYS A 21 2.960 2.047 -11.864 1.00 23.41 H new ATOM 304 N THR A 22 2.171 -0.189 -14.893 1.00 44.44 N ATOM 305 CA THR A 22 2.218 0.179 -16.303 1.00 22.01 C ATOM 306 C THR A 22 0.856 -0.002 -16.964 1.00 4.43 C ATOM 307 O THR A 22 0.205 -1.037 -16.826 1.00 31.24 O ATOM 308 CB THR A 22 3.262 -0.657 -17.067 1.00 71.21 C ATOM 309 OG1 THR A 22 4.577 -0.148 -16.816 1.00 34.42 O ATOM 310 CG2 THR A 22 2.982 -0.637 -18.562 1.00 40.12 C ATOM 0 H THR A 22 1.621 -1.024 -14.693 1.00 44.44 H new ATOM 0 HA THR A 22 2.503 1.230 -16.346 1.00 22.01 H new ATOM 0 HB THR A 22 3.198 -1.687 -16.715 1.00 71.21 H new ATOM 0 HG1 THR A 22 4.562 0.414 -16.014 1.00 34.42 H new ATOM 0 HG21 THR A 22 3.732 -1.234 -19.081 1.00 40.12 H new ATOM 0 HG22 THR A 22 1.992 -1.052 -18.752 1.00 40.12 H new ATOM 0 HG23 THR A 22 3.021 0.390 -18.926 1.00 40.12 H new ATOM 318 N PRO A 23 0.414 1.028 -17.700 1.00 51.32 N ATOM 319 CA PRO A 23 1.180 2.266 -17.871 1.00 44.23 C ATOM 320 C PRO A 23 1.250 3.087 -16.588 1.00 23.20 C ATOM 321 O PRO A 23 0.574 2.798 -15.601 1.00 12.34 O ATOM 322 CB PRO A 23 0.397 3.022 -18.948 1.00 4.35 C ATOM 323 CG PRO A 23 -0.995 2.504 -18.838 1.00 22.32 C ATOM 324 CD PRO A 23 -0.869 1.064 -18.422 1.00 41.12 C ATOM 0 HA PRO A 23 2.218 2.069 -18.139 1.00 44.23 H new ATOM 0 HB2 PRO A 23 0.433 4.099 -18.781 1.00 4.35 H new ATOM 0 HB3 PRO A 23 0.810 2.839 -19.940 1.00 4.35 H new ATOM 0 HG2 PRO A 23 -1.567 3.073 -18.105 1.00 22.32 H new ATOM 0 HG3 PRO A 23 -1.520 2.591 -19.789 1.00 22.32 H new ATOM 0 HD2 PRO A 23 -1.698 0.756 -17.784 1.00 41.12 H new ATOM 0 HD3 PRO A 23 -0.864 0.396 -19.283 1.00 41.12 H new ATOM 332 N PRO A 24 2.087 4.135 -16.600 1.00 21.03 N ATOM 333 CA PRO A 24 2.264 5.020 -15.444 1.00 61.52 C ATOM 334 C PRO A 24 1.034 5.880 -15.179 1.00 15.00 C ATOM 335 O PRO A 24 0.158 5.504 -14.399 1.00 61.30 O ATOM 336 CB PRO A 24 3.453 5.896 -15.847 1.00 74.12 C ATOM 337 CG PRO A 24 3.439 5.891 -17.337 1.00 13.41 C ATOM 338 CD PRO A 24 2.924 4.538 -17.742 1.00 64.31 C ATOM 0 HA PRO A 24 2.423 4.460 -14.522 1.00 61.52 H new ATOM 0 HB2 PRO A 24 3.351 6.907 -15.453 1.00 74.12 H new ATOM 0 HB3 PRO A 24 4.389 5.496 -15.458 1.00 74.12 H new ATOM 0 HG2 PRO A 24 2.799 6.684 -17.724 1.00 13.41 H new ATOM 0 HG3 PRO A 24 4.438 6.064 -17.737 1.00 13.41 H new ATOM 0 HD2 PRO A 24 2.347 4.588 -18.665 1.00 64.31 H new ATOM 0 HD3 PRO A 24 3.738 3.833 -17.912 1.00 64.31 H new ATOM 346 N ILE A 25 0.973 7.035 -15.832 1.00 41.44 N ATOM 347 CA ILE A 25 -0.152 7.948 -15.668 1.00 24.24 C ATOM 348 C ILE A 25 -1.474 7.249 -15.965 1.00 11.33 C ATOM 349 O ILE A 25 -1.794 6.971 -17.121 1.00 33.44 O ATOM 350 CB ILE A 25 -0.017 9.179 -16.583 1.00 62.34 C ATOM 351 CG1 ILE A 25 1.392 9.767 -16.480 1.00 32.13 C ATOM 352 CG2 ILE A 25 -1.061 10.224 -16.222 1.00 53.34 C ATOM 353 CD1 ILE A 25 2.194 9.642 -17.756 1.00 2.21 C ATOM 0 H ILE A 25 1.690 7.361 -16.480 1.00 41.44 H new ATOM 0 HA ILE A 25 -0.143 8.277 -14.629 1.00 24.24 H new ATOM 0 HB ILE A 25 -0.185 8.867 -17.614 1.00 62.34 H new ATOM 0 HG12 ILE A 25 1.318 10.820 -16.208 1.00 32.13 H new ATOM 0 HG13 ILE A 25 1.928 9.267 -15.673 1.00 32.13 H new ATOM 0 HG21 ILE A 25 -0.953 11.088 -16.878 1.00 53.34 H new ATOM 0 HG22 ILE A 25 -2.058 9.799 -16.343 1.00 53.34 H new ATOM 0 HG23 ILE A 25 -0.922 10.535 -15.186 1.00 53.34 H new ATOM 0 HD11 ILE A 25 3.181 10.080 -17.609 1.00 2.21 H new ATOM 0 HD12 ILE A 25 2.299 8.589 -18.018 1.00 2.21 H new ATOM 0 HD13 ILE A 25 1.680 10.167 -18.561 1.00 2.21 H new ATOM 365 N ILE A 26 -2.239 6.971 -14.914 1.00 40.15 N ATOM 366 CA ILE A 26 -3.528 6.308 -15.063 1.00 55.14 C ATOM 367 C ILE A 26 -3.357 4.881 -15.573 1.00 33.03 C ATOM 368 O ILE A 26 -3.458 4.622 -16.771 1.00 42.11 O ATOM 369 CB ILE A 26 -4.450 7.078 -16.028 1.00 5.41 C ATOM 370 CG1 ILE A 26 -4.502 8.559 -15.644 1.00 72.34 C ATOM 371 CG2 ILE A 26 -5.846 6.474 -16.023 1.00 2.23 C ATOM 372 CD1 ILE A 26 -5.144 8.812 -14.298 1.00 62.41 C ATOM 0 H ILE A 26 -1.988 7.195 -13.951 1.00 40.15 H new ATOM 0 HA ILE A 26 -3.987 6.286 -14.074 1.00 55.14 H new ATOM 0 HB ILE A 26 -4.045 6.997 -17.037 1.00 5.41 H new ATOM 0 HG12 ILE A 26 -3.488 8.959 -15.635 1.00 72.34 H new ATOM 0 HG13 ILE A 26 -5.054 9.105 -16.409 1.00 72.34 H new ATOM 0 HG21 ILE A 26 -6.485 7.029 -16.710 1.00 2.23 H new ATOM 0 HG22 ILE A 26 -5.793 5.432 -16.339 1.00 2.23 H new ATOM 0 HG23 ILE A 26 -6.262 6.527 -15.017 1.00 2.23 H new ATOM 0 HD11 ILE A 26 -5.146 9.882 -14.091 1.00 62.41 H new ATOM 0 HD12 ILE A 26 -6.169 8.442 -14.309 1.00 62.41 H new ATOM 0 HD13 ILE A 26 -4.580 8.294 -13.523 1.00 62.41 H new ATOM 384 N GLY A 27 -3.099 3.957 -14.652 1.00 74.32 N ATOM 385 CA GLY A 27 -2.920 2.566 -15.027 1.00 51.21 C ATOM 386 C GLY A 27 -2.911 1.639 -13.828 1.00 32.00 C ATOM 387 O GLY A 27 -3.065 2.083 -12.690 1.00 33.42 O ATOM 0 H GLY A 27 -3.011 4.147 -13.654 1.00 74.32 H new ATOM 0 HA2 GLY A 27 -3.720 2.270 -15.705 1.00 51.21 H new ATOM 0 HA3 GLY A 27 -1.983 2.458 -15.573 1.00 51.21 H new ATOM 391 N PHE A 28 -2.732 0.347 -14.082 1.00 52.04 N ATOM 392 CA PHE A 28 -2.707 -0.646 -13.015 1.00 23.02 C ATOM 393 C PHE A 28 -1.471 -1.534 -13.128 1.00 32.43 C ATOM 394 O PHE A 28 -1.102 -1.968 -14.220 1.00 4.35 O ATOM 395 CB PHE A 28 -3.972 -1.505 -13.058 1.00 71.12 C ATOM 396 CG PHE A 28 -5.207 -0.735 -13.429 1.00 11.21 C ATOM 397 CD1 PHE A 28 -5.527 -0.510 -14.758 1.00 65.44 C ATOM 398 CD2 PHE A 28 -6.049 -0.236 -12.448 1.00 41.31 C ATOM 399 CE1 PHE A 28 -6.662 0.199 -15.102 1.00 61.21 C ATOM 400 CE2 PHE A 28 -7.186 0.474 -12.786 1.00 20.12 C ATOM 401 CZ PHE A 28 -7.493 0.690 -14.115 1.00 13.53 C ATOM 0 H PHE A 28 -2.602 -0.037 -15.018 1.00 52.04 H new ATOM 0 HA PHE A 28 -2.668 -0.118 -12.062 1.00 23.02 H new ATOM 0 HB2 PHE A 28 -3.828 -2.313 -13.775 1.00 71.12 H new ATOM 0 HB3 PHE A 28 -4.121 -1.967 -12.082 1.00 71.12 H new ATOM 0 HD1 PHE A 28 -4.882 -0.893 -15.534 1.00 65.44 H new ATOM 0 HD2 PHE A 28 -5.814 -0.404 -11.407 1.00 41.31 H new ATOM 0 HE1 PHE A 28 -6.899 0.369 -16.142 1.00 61.21 H new ATOM 0 HE2 PHE A 28 -7.833 0.859 -12.012 1.00 20.12 H new ATOM 0 HZ PHE A 28 -8.382 1.242 -14.382 1.00 13.53 H new ATOM 411 N CYS A 29 -0.836 -1.801 -11.992 1.00 20.35 N ATOM 412 CA CYS A 29 0.358 -2.637 -11.961 1.00 5.44 C ATOM 413 C CYS A 29 -0.009 -4.115 -12.055 1.00 2.31 C ATOM 414 O CYS A 29 -0.857 -4.604 -11.307 1.00 61.14 O ATOM 415 CB CYS A 29 1.154 -2.378 -10.680 1.00 30.25 C ATOM 416 SG CYS A 29 0.183 -2.571 -9.150 1.00 64.00 S ATOM 0 H CYS A 29 -1.129 -1.450 -11.080 1.00 20.35 H new ATOM 0 HA CYS A 29 0.974 -2.379 -12.822 1.00 5.44 H new ATOM 0 HB2 CYS A 29 2.003 -3.061 -10.648 1.00 30.25 H new ATOM 0 HB3 CYS A 29 1.560 -1.367 -10.715 1.00 30.25 H new ATOM 421 N LEU A 30 0.635 -4.821 -12.978 1.00 10.32 N ATOM 422 CA LEU A 30 0.377 -6.244 -13.170 1.00 42.44 C ATOM 423 C LEU A 30 1.676 -7.004 -13.419 1.00 1.42 C ATOM 424 O LEU A 30 2.363 -6.771 -14.413 1.00 41.31 O ATOM 425 CB LEU A 30 -0.582 -6.454 -14.343 1.00 53.11 C ATOM 426 CG LEU A 30 -2.035 -6.040 -14.104 1.00 42.35 C ATOM 427 CD1 LEU A 30 -2.276 -4.624 -14.606 1.00 64.54 C ATOM 428 CD2 LEU A 30 -2.986 -7.016 -14.781 1.00 21.44 C ATOM 0 H LEU A 30 1.339 -4.432 -13.605 1.00 10.32 H new ATOM 0 HA LEU A 30 -0.081 -6.631 -12.260 1.00 42.44 H new ATOM 0 HB2 LEU A 30 -0.203 -5.898 -15.200 1.00 53.11 H new ATOM 0 HB3 LEU A 30 -0.566 -7.509 -14.615 1.00 53.11 H new ATOM 0 HG LEU A 30 -2.227 -6.061 -13.031 1.00 42.35 H new ATOM 0 HD11 LEU A 30 -3.315 -4.347 -14.428 1.00 64.54 H new ATOM 0 HD12 LEU A 30 -1.620 -3.933 -14.076 1.00 64.54 H new ATOM 0 HD13 LEU A 30 -2.066 -4.576 -15.675 1.00 64.54 H new ATOM 0 HD21 LEU A 30 -4.015 -6.706 -14.600 1.00 21.44 H new ATOM 0 HD22 LEU A 30 -2.793 -7.027 -15.854 1.00 21.44 H new ATOM 0 HD23 LEU A 30 -2.832 -8.016 -14.375 1.00 21.44 H new TER 440 LEU A 30