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+ 179:sc= 0 (180deg=-4.36e-05) USER MOD Single : A 4 HIS : no HD1:sc= -0.29 K(o=-0.29,f=-0.8) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.392) USER MOD Single : A 13 ASN : amide:sc= -0.333 X(o=-0.33,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.255 K(o=-0.26,f=-0.79) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.950 0.531 0.591 1.00 60.14 N ATOM 2 CA CYS A 1 1.618 -0.037 -0.574 1.00 72.22 C ATOM 3 C CYS A 1 0.797 0.196 -1.839 1.00 42.54 C ATOM 4 O CYS A 1 0.557 -0.729 -2.615 1.00 73.21 O ATOM 5 CB CYS A 1 1.851 -1.536 -0.374 1.00 1.10 C ATOM 6 SG CYS A 1 3.016 -2.273 -1.565 1.00 2.31 S ATOM 0 H1 CYS A 1 1.519 0.346 1.442 1.00 60.14 H new ATOM 0 H2 CYS A 1 0.842 1.558 0.463 1.00 60.14 H new ATOM 0 H3 CYS A 1 0.012 0.096 0.700 1.00 60.14 H new ATOM 0 HA CYS A 1 2.580 0.462 -0.689 1.00 72.22 H new ATOM 0 HB2 CYS A 1 2.226 -1.703 0.636 1.00 1.10 H new ATOM 0 HB3 CYS A 1 0.895 -2.055 -0.449 1.00 1.10 H new ATOM 11 N ILE A 2 0.371 1.439 -2.040 1.00 71.23 N ATOM 12 CA ILE A 2 -0.421 1.794 -3.211 1.00 50.13 C ATOM 13 C ILE A 2 -1.750 1.046 -3.224 1.00 64.32 C ATOM 14 O ILE A 2 -1.790 -0.165 -3.441 1.00 45.13 O ATOM 15 CB ILE A 2 0.338 1.492 -4.517 1.00 10.40 C ATOM 16 CG1 ILE A 2 1.709 2.171 -4.504 1.00 41.30 C ATOM 17 CG2 ILE A 2 -0.474 1.950 -5.719 1.00 72.45 C ATOM 18 CD1 ILE A 2 1.636 3.678 -4.394 1.00 2.25 C ATOM 0 H ILE A 2 0.561 2.216 -1.407 1.00 71.23 H new ATOM 0 HA ILE A 2 -0.611 2.866 -3.150 1.00 50.13 H new ATOM 0 HB ILE A 2 0.487 0.415 -4.593 1.00 10.40 H new ATOM 0 HG12 ILE A 2 2.290 1.782 -3.668 1.00 41.30 H new ATOM 0 HG13 ILE A 2 2.245 1.907 -5.416 1.00 41.30 H new ATOM 0 HG21 ILE A 2 0.075 1.730 -6.634 1.00 72.45 H new ATOM 0 HG22 ILE A 2 -1.429 1.425 -5.734 1.00 72.45 H new ATOM 0 HG23 ILE A 2 -0.651 3.023 -5.651 1.00 72.45 H new ATOM 0 HD11 ILE A 2 2.644 4.092 -4.391 1.00 2.25 H new ATOM 0 HD12 ILE A 2 1.082 4.078 -5.243 1.00 2.25 H new ATOM 0 HD13 ILE A 2 1.129 3.951 -3.469 1.00 2.25 H new ATOM 30 N ALA A 3 -2.836 1.775 -2.992 1.00 2.42 N ATOM 31 CA ALA A 3 -4.167 1.182 -2.980 1.00 61.35 C ATOM 32 C ALA A 3 -4.507 0.571 -4.336 1.00 21.44 C ATOM 33 O ALA A 3 -3.900 0.911 -5.352 1.00 12.45 O ATOM 34 CB ALA A 3 -5.206 2.223 -2.593 1.00 52.43 C ATOM 0 H ALA A 3 -2.820 2.778 -2.810 1.00 2.42 H new ATOM 0 HA ALA A 3 -4.176 0.384 -2.238 1.00 61.35 H new ATOM 0 HB1 ALA A 3 -6.195 1.765 -2.588 1.00 52.43 H new ATOM 0 HB2 ALA A 3 -4.981 2.610 -1.599 1.00 52.43 H new ATOM 0 HB3 ALA A 3 -5.188 3.041 -3.314 1.00 52.43 H new ATOM 40 N HIS A 4 -5.480 -0.335 -4.344 1.00 12.21 N ATOM 41 CA HIS A 4 -5.901 -0.994 -5.575 1.00 42.12 C ATOM 42 C HIS A 4 -6.183 0.030 -6.670 1.00 54.23 C ATOM 43 O HIS A 4 -7.035 0.905 -6.511 1.00 72.12 O ATOM 44 CB HIS A 4 -7.146 -1.845 -5.323 1.00 64.24 C ATOM 45 CG HIS A 4 -6.853 -3.307 -5.181 1.00 63.12 C ATOM 46 ND1 HIS A 4 -6.305 -3.858 -4.042 1.00 14.44 N ATOM 47 CD2 HIS A 4 -7.036 -4.335 -6.043 1.00 42.41 C ATOM 48 CE1 HIS A 4 -6.163 -5.160 -4.209 1.00 62.22 C ATOM 49 NE2 HIS A 4 -6.599 -5.475 -5.415 1.00 71.35 N ATOM 0 H HIS A 4 -5.991 -0.629 -3.512 1.00 12.21 H new ATOM 0 HA HIS A 4 -5.089 -1.641 -5.908 1.00 42.12 H new ATOM 0 HB2 HIS A 4 -7.640 -1.492 -4.418 1.00 64.24 H new ATOM 0 HB3 HIS A 4 -7.847 -1.701 -6.145 1.00 64.24 H new ATOM 0 HD2 HIS A 4 -7.449 -4.270 -7.039 1.00 42.41 H new ATOM 0 HE1 HIS A 4 -5.759 -5.850 -3.483 1.00 62.22 H new ATOM 0 HE2 HIS A 4 -6.609 -6.413 -5.815 1.00 71.35 H new ATOM 57 N TYR A 5 -5.463 -0.084 -7.781 1.00 32.44 N ATOM 58 CA TYR A 5 -5.634 0.833 -8.901 1.00 12.34 C ATOM 59 C TYR A 5 -5.318 2.266 -8.484 1.00 1.41 C ATOM 60 O TYR A 5 -5.956 3.213 -8.942 1.00 11.45 O ATOM 61 CB TYR A 5 -7.063 0.751 -9.441 1.00 1.10 C ATOM 62 CG TYR A 5 -7.611 -0.657 -9.492 1.00 63.33 C ATOM 63 CD1 TYR A 5 -6.811 -1.720 -9.893 1.00 62.52 C ATOM 64 CD2 TYR A 5 -8.928 -0.925 -9.141 1.00 0.20 C ATOM 65 CE1 TYR A 5 -7.307 -3.009 -9.942 1.00 51.24 C ATOM 66 CE2 TYR A 5 -9.432 -2.210 -9.186 1.00 32.13 C ATOM 67 CZ TYR A 5 -8.618 -3.249 -9.587 1.00 51.42 C ATOM 68 OH TYR A 5 -9.117 -4.530 -9.634 1.00 71.14 O ATOM 0 H TYR A 5 -4.755 -0.803 -7.929 1.00 32.44 H new ATOM 0 HA TYR A 5 -4.938 0.540 -9.687 1.00 12.34 H new ATOM 0 HB2 TYR A 5 -7.714 1.363 -8.817 1.00 1.10 H new ATOM 0 HB3 TYR A 5 -7.089 1.178 -10.443 1.00 1.10 H new ATOM 0 HD1 TYR A 5 -5.784 -1.536 -10.171 1.00 62.52 H new ATOM 0 HD2 TYR A 5 -9.569 -0.114 -8.827 1.00 0.20 H new ATOM 0 HE1 TYR A 5 -6.672 -3.824 -10.256 1.00 51.24 H new ATOM 0 HE2 TYR A 5 -10.458 -2.400 -8.909 1.00 32.13 H new ATOM 0 HH TYR A 5 -10.055 -4.526 -9.352 1.00 71.14 H new ATOM 78 N GLY A 6 -4.326 2.417 -7.612 1.00 22.05 N ATOM 79 CA GLY A 6 -3.940 3.737 -7.147 1.00 72.31 C ATOM 80 C GLY A 6 -2.802 4.326 -7.956 1.00 1.31 C ATOM 81 O GLY A 6 -2.181 3.635 -8.764 1.00 1.41 O ATOM 0 H GLY A 6 -3.782 1.649 -7.219 1.00 22.05 H new ATOM 0 HA2 GLY A 6 -4.801 4.403 -7.198 1.00 72.31 H new ATOM 0 HA3 GLY A 6 -3.645 3.678 -6.099 1.00 72.31 H new ATOM 85 N LYS A 7 -2.527 5.608 -7.741 1.00 12.44 N ATOM 86 CA LYS A 7 -1.456 6.293 -8.455 1.00 73.55 C ATOM 87 C LYS A 7 -0.090 5.788 -8.001 1.00 53.34 C ATOM 88 O LYS A 7 0.060 5.293 -6.884 1.00 2.41 O ATOM 89 CB LYS A 7 -1.553 7.804 -8.236 1.00 22.14 C ATOM 90 CG LYS A 7 -1.522 8.609 -9.523 1.00 41.12 C ATOM 91 CD LYS A 7 -0.207 9.354 -9.684 1.00 32.23 C ATOM 92 CE LYS A 7 -0.029 10.410 -8.603 1.00 72.44 C ATOM 93 NZ LYS A 7 0.776 11.566 -9.085 1.00 71.03 N ATOM 0 H LYS A 7 -3.032 6.195 -7.077 1.00 12.44 H new ATOM 0 HA LYS A 7 -1.567 6.080 -9.518 1.00 73.55 H new ATOM 0 HB2 LYS A 7 -2.476 8.026 -7.701 1.00 22.14 H new ATOM 0 HB3 LYS A 7 -0.729 8.124 -7.598 1.00 22.14 H new ATOM 0 HG2 LYS A 7 -1.670 7.943 -10.373 1.00 41.12 H new ATOM 0 HG3 LYS A 7 -2.347 9.321 -9.528 1.00 41.12 H new ATOM 0 HD2 LYS A 7 0.621 8.646 -9.643 1.00 32.23 H new ATOM 0 HD3 LYS A 7 -0.173 9.827 -10.665 1.00 32.23 H new ATOM 0 HE2 LYS A 7 -1.007 10.761 -8.273 1.00 72.44 H new ATOM 0 HE3 LYS A 7 0.459 9.964 -7.736 1.00 72.44 H new ATOM 0 HZ1 LYS A 7 0.639 12.375 -8.446 1.00 71.03 H new ATOM 0 HZ2 LYS A 7 1.783 11.305 -9.102 1.00 71.03 H new ATOM 0 HZ3 LYS A 7 0.470 11.827 -10.044 1.00 71.03 H new ATOM 107 N CYS A 8 0.903 5.918 -8.874 1.00 4.20 N ATOM 108 CA CYS A 8 2.258 5.477 -8.563 1.00 14.01 C ATOM 109 C CYS A 8 3.222 6.659 -8.536 1.00 1.23 C ATOM 110 O CYS A 8 3.031 7.646 -9.246 1.00 14.41 O ATOM 111 CB CYS A 8 2.728 4.444 -9.589 1.00 3.21 C ATOM 112 SG CYS A 8 3.752 3.111 -8.886 1.00 43.53 S ATOM 0 H CYS A 8 0.795 6.325 -9.803 1.00 4.20 H new ATOM 0 HA CYS A 8 2.246 5.018 -7.574 1.00 14.01 H new ATOM 0 HB2 CYS A 8 1.855 4.002 -10.070 1.00 3.21 H new ATOM 0 HB3 CYS A 8 3.297 4.953 -10.367 1.00 3.21 H new ATOM 117 N ASP A 9 4.258 6.551 -7.712 1.00 4.03 N ATOM 118 CA ASP A 9 5.254 7.610 -7.592 1.00 61.23 C ATOM 119 C ASP A 9 6.111 7.694 -8.851 1.00 64.03 C ATOM 120 O ASP A 9 6.564 8.771 -9.235 1.00 42.53 O ATOM 121 CB ASP A 9 6.142 7.368 -6.371 1.00 3.53 C ATOM 122 CG ASP A 9 5.517 7.884 -5.089 1.00 43.45 C ATOM 123 OD1 ASP A 9 5.554 9.112 -4.864 1.00 64.12 O ATOM 124 OD2 ASP A 9 4.992 7.060 -4.312 1.00 12.55 O ATOM 0 H ASP A 9 4.430 5.741 -7.117 1.00 4.03 H new ATOM 0 HA ASP A 9 4.729 8.557 -7.467 1.00 61.23 H new ATOM 0 HB2 ASP A 9 6.336 6.300 -6.273 1.00 3.53 H new ATOM 0 HB3 ASP A 9 7.105 7.855 -6.524 1.00 3.53 H new ATOM 129 N GLY A 10 6.331 6.548 -9.489 1.00 42.45 N ATOM 130 CA GLY A 10 7.135 6.514 -10.698 1.00 14.55 C ATOM 131 C GLY A 10 8.403 5.702 -10.528 1.00 31.13 C ATOM 132 O GLY A 10 8.472 4.550 -10.956 1.00 75.51 O ATOM 0 H GLY A 10 5.967 5.643 -9.191 1.00 42.45 H new ATOM 0 HA2 GLY A 10 6.544 6.093 -11.512 1.00 14.55 H new ATOM 0 HA3 GLY A 10 7.395 7.532 -10.986 1.00 14.55 H new ATOM 136 N ILE A 11 9.410 6.303 -9.903 1.00 14.22 N ATOM 137 CA ILE A 11 10.682 5.628 -9.679 1.00 35.45 C ATOM 138 C ILE A 11 10.492 4.360 -8.853 1.00 23.42 C ATOM 139 O ILE A 11 11.296 3.430 -8.932 1.00 32.13 O ATOM 140 CB ILE A 11 11.689 6.547 -8.963 1.00 70.02 C ATOM 141 CG1 ILE A 11 13.076 6.409 -9.594 1.00 51.04 C ATOM 142 CG2 ILE A 11 11.742 6.221 -7.478 1.00 60.32 C ATOM 143 CD1 ILE A 11 13.597 4.989 -9.605 1.00 34.15 C ATOM 0 H ILE A 11 9.369 7.256 -9.543 1.00 14.22 H new ATOM 0 HA ILE A 11 11.077 5.365 -10.660 1.00 35.45 H new ATOM 0 HB ILE A 11 11.360 7.580 -9.076 1.00 70.02 H new ATOM 0 HG12 ILE A 11 13.039 6.782 -10.618 1.00 51.04 H new ATOM 0 HG13 ILE A 11 13.778 7.041 -9.050 1.00 51.04 H new ATOM 0 HG21 ILE A 11 12.458 6.879 -6.986 1.00 60.32 H new ATOM 0 HG22 ILE A 11 10.755 6.366 -7.038 1.00 60.32 H new ATOM 0 HG23 ILE A 11 12.051 5.184 -7.344 1.00 60.32 H new ATOM 0 HD11 ILE A 11 14.584 4.967 -10.067 1.00 34.15 H new ATOM 0 HD12 ILE A 11 13.667 4.619 -8.582 1.00 34.15 H new ATOM 0 HD13 ILE A 11 12.916 4.356 -10.174 1.00 34.15 H new ATOM 155 N ILE A 12 9.424 4.329 -8.063 1.00 25.43 N ATOM 156 CA ILE A 12 9.128 3.173 -7.225 1.00 1.43 C ATOM 157 C ILE A 12 8.258 2.164 -7.967 1.00 4.40 C ATOM 158 O ILE A 12 7.046 2.340 -8.081 1.00 43.45 O ATOM 159 CB ILE A 12 8.416 3.589 -5.924 1.00 0.20 C ATOM 160 CG1 ILE A 12 9.282 4.574 -5.135 1.00 53.14 C ATOM 161 CG2 ILE A 12 8.096 2.364 -5.081 1.00 14.24 C ATOM 162 CD1 ILE A 12 8.656 5.019 -3.832 1.00 22.11 C ATOM 0 H ILE A 12 8.750 5.090 -7.986 1.00 25.43 H new ATOM 0 HA ILE A 12 10.083 2.711 -6.976 1.00 1.43 H new ATOM 0 HB ILE A 12 7.480 4.084 -6.182 1.00 0.20 H new ATOM 0 HG12 ILE A 12 10.246 4.111 -4.926 1.00 53.14 H new ATOM 0 HG13 ILE A 12 9.477 5.450 -5.753 1.00 53.14 H new ATOM 0 HG21 ILE A 12 7.593 2.674 -4.165 1.00 14.24 H new ATOM 0 HG22 ILE A 12 7.445 1.695 -5.644 1.00 14.24 H new ATOM 0 HG23 ILE A 12 9.020 1.844 -4.829 1.00 14.24 H new ATOM 0 HD11 ILE A 12 9.325 5.716 -3.326 1.00 22.11 H new ATOM 0 HD12 ILE A 12 7.705 5.511 -4.035 1.00 22.11 H new ATOM 0 HD13 ILE A 12 8.487 4.151 -3.195 1.00 22.11 H new ATOM 174 N ASN A 13 8.886 1.106 -8.468 1.00 64.33 N ATOM 175 CA ASN A 13 8.169 0.067 -9.199 1.00 25.12 C ATOM 176 C ASN A 13 7.599 -0.976 -8.242 1.00 41.12 C ATOM 177 O ASN A 13 7.110 -2.022 -8.669 1.00 4.40 O ATOM 178 CB ASN A 13 9.098 -0.607 -10.211 1.00 70.10 C ATOM 179 CG ASN A 13 9.503 0.327 -11.335 1.00 73.44 C ATOM 180 OD1 ASN A 13 9.059 0.175 -12.474 1.00 34.34 O ATOM 181 ND2 ASN A 13 10.350 1.299 -11.020 1.00 42.25 N ATOM 0 H ASN A 13 9.889 0.945 -8.382 1.00 64.33 H new ATOM 0 HA ASN A 13 7.342 0.537 -9.732 1.00 25.12 H new ATOM 0 HB2 ASN A 13 9.992 -0.963 -9.699 1.00 70.10 H new ATOM 0 HB3 ASN A 13 8.601 -1.482 -10.630 1.00 70.10 H new ATOM 0 HD21 ASN A 13 10.659 1.958 -11.735 1.00 42.25 H new ATOM 0 HD22 ASN A 13 10.692 1.387 -10.063 1.00 42.25 H new ATOM 188 N GLN A 14 7.665 -0.682 -6.948 1.00 30.13 N ATOM 189 CA GLN A 14 7.155 -1.594 -5.931 1.00 21.41 C ATOM 190 C GLN A 14 5.639 -1.479 -5.807 1.00 64.30 C ATOM 191 O GLN A 14 5.124 -0.984 -4.804 1.00 74.34 O ATOM 192 CB GLN A 14 7.813 -1.305 -4.580 1.00 75.43 C ATOM 193 CG GLN A 14 9.259 -1.765 -4.497 1.00 43.42 C ATOM 194 CD GLN A 14 10.236 -0.703 -4.962 1.00 2.42 C ATOM 195 OE1 GLN A 14 10.642 0.165 -4.188 1.00 63.01 O ATOM 196 NE2 GLN A 14 10.620 -0.765 -6.232 1.00 33.44 N ATOM 0 H GLN A 14 8.066 0.180 -6.579 1.00 30.13 H new ATOM 0 HA GLN A 14 7.400 -2.611 -6.236 1.00 21.41 H new ATOM 0 HB2 GLN A 14 7.770 -0.233 -4.386 1.00 75.43 H new ATOM 0 HB3 GLN A 14 7.239 -1.795 -3.793 1.00 75.43 H new ATOM 0 HG2 GLN A 14 9.490 -2.041 -3.468 1.00 43.42 H new ATOM 0 HG3 GLN A 14 9.387 -2.662 -5.104 1.00 43.42 H new ATOM 0 HE21 GLN A 14 10.259 -1.501 -6.839 1.00 33.44 H new ATOM 0 HE22 GLN A 14 11.276 -0.077 -6.601 1.00 33.44 H new ATOM 205 N CYS A 15 4.930 -1.939 -6.832 1.00 63.05 N ATOM 206 CA CYS A 15 3.473 -1.887 -6.840 1.00 23.32 C ATOM 207 C CYS A 15 2.880 -3.196 -6.325 1.00 40.42 C ATOM 208 O CYS A 15 2.885 -4.210 -7.024 1.00 14.42 O ATOM 209 CB CYS A 15 2.959 -1.602 -8.252 1.00 64.23 C ATOM 210 SG CYS A 15 1.538 -0.465 -8.311 1.00 14.33 S ATOM 0 H CYS A 15 5.341 -2.352 -7.669 1.00 63.05 H new ATOM 0 HA CYS A 15 3.159 -1.080 -6.178 1.00 23.32 H new ATOM 0 HB2 CYS A 15 3.771 -1.182 -8.845 1.00 64.23 H new ATOM 0 HB3 CYS A 15 2.676 -2.544 -8.721 1.00 64.23 H new ATOM 215 N CYS A 16 2.369 -3.165 -5.099 1.00 24.22 N ATOM 216 CA CYS A 16 1.772 -4.347 -4.489 1.00 62.20 C ATOM 217 C CYS A 16 0.747 -4.983 -5.424 1.00 43.41 C ATOM 218 O CYS A 16 0.992 -6.042 -6.002 1.00 14.12 O ATOM 219 CB CYS A 16 1.108 -3.981 -3.160 1.00 44.01 C ATOM 220 SG CYS A 16 2.180 -4.212 -1.705 1.00 71.51 S ATOM 0 H CYS A 16 2.356 -2.334 -4.508 1.00 24.22 H new ATOM 0 HA CYS A 16 2.567 -5.070 -4.304 1.00 62.20 H new ATOM 0 HB2 CYS A 16 0.788 -2.940 -3.201 1.00 44.01 H new ATOM 0 HB3 CYS A 16 0.210 -4.586 -3.036 1.00 44.01 H new ATOM 225 N ASP A 17 -0.400 -4.328 -5.568 1.00 23.13 N ATOM 226 CA ASP A 17 -1.462 -4.827 -6.433 1.00 62.53 C ATOM 227 C ASP A 17 -2.043 -3.703 -7.285 1.00 3.12 C ATOM 228 O ASP A 17 -1.911 -2.520 -6.969 1.00 30.33 O ATOM 229 CB ASP A 17 -2.568 -5.475 -5.598 1.00 45.11 C ATOM 230 CG ASP A 17 -2.716 -4.830 -4.234 1.00 64.01 C ATOM 231 OD1 ASP A 17 -3.477 -3.846 -4.122 1.00 45.21 O ATOM 232 OD2 ASP A 17 -2.071 -5.310 -3.278 1.00 74.03 O ATOM 0 H ASP A 17 -0.618 -3.450 -5.097 1.00 23.13 H new ATOM 0 HA ASP A 17 -1.033 -5.577 -7.097 1.00 62.53 H new ATOM 0 HB2 ASP A 17 -3.514 -5.404 -6.135 1.00 45.11 H new ATOM 0 HB3 ASP A 17 -2.351 -6.536 -5.474 1.00 45.11 H new ATOM 237 N PRO A 18 -2.700 -4.078 -8.392 1.00 54.11 N ATOM 238 CA PRO A 18 -2.863 -5.482 -8.779 1.00 30.52 C ATOM 239 C PRO A 18 -1.550 -6.116 -9.226 1.00 32.44 C ATOM 240 O PRO A 18 -1.185 -7.199 -8.767 1.00 0.34 O ATOM 241 CB PRO A 18 -3.850 -5.417 -9.947 1.00 10.21 C ATOM 242 CG PRO A 18 -3.675 -4.051 -10.515 1.00 4.33 C ATOM 243 CD PRO A 18 -3.335 -3.159 -9.352 1.00 74.41 C ATOM 0 HA PRO A 18 -3.207 -6.096 -7.947 1.00 30.52 H new ATOM 0 HB2 PRO A 18 -3.635 -6.185 -10.690 1.00 10.21 H new ATOM 0 HB3 PRO A 18 -4.874 -5.577 -9.609 1.00 10.21 H new ATOM 0 HG2 PRO A 18 -2.881 -4.038 -11.262 1.00 4.33 H new ATOM 0 HG3 PRO A 18 -4.585 -3.715 -11.011 1.00 4.33 H new ATOM 0 HD2 PRO A 18 -2.660 -2.355 -9.646 1.00 74.41 H new ATOM 0 HD3 PRO A 18 -4.225 -2.690 -8.931 1.00 74.41 H new ATOM 251 N TRP A 19 -0.845 -5.436 -10.122 1.00 74.13 N ATOM 252 CA TRP A 19 0.428 -5.934 -10.631 1.00 10.44 C ATOM 253 C TRP A 19 1.503 -4.856 -10.554 1.00 4.43 C ATOM 254 O TRP A 19 2.192 -4.723 -9.541 1.00 44.03 O ATOM 255 CB TRP A 19 0.272 -6.413 -12.075 1.00 33.45 C ATOM 256 CG TRP A 19 -0.609 -7.619 -12.208 1.00 10.21 C ATOM 257 CD1 TRP A 19 -1.940 -7.632 -12.515 1.00 3.42 C ATOM 258 CD2 TRP A 19 -0.222 -8.986 -12.036 1.00 64.45 C ATOM 259 NE1 TRP A 19 -2.403 -8.925 -12.544 1.00 41.15 N ATOM 260 CE2 TRP A 19 -1.368 -9.775 -12.255 1.00 53.24 C ATOM 261 CE3 TRP A 19 0.982 -9.622 -11.722 1.00 4.14 C ATOM 262 CZ2 TRP A 19 -1.344 -11.164 -12.168 1.00 21.14 C ATOM 263 CZ3 TRP A 19 1.005 -11.001 -11.635 1.00 11.25 C ATOM 264 CH2 TRP A 19 -0.152 -11.760 -11.858 1.00 4.14 C ATOM 0 H TRP A 19 -1.133 -4.538 -10.511 1.00 74.13 H new ATOM 0 HA TRP A 19 0.736 -6.774 -10.009 1.00 10.44 H new ATOM 0 HB2 TRP A 19 -0.140 -5.603 -12.677 1.00 33.45 H new ATOM 0 HB3 TRP A 19 1.256 -6.644 -12.482 1.00 33.45 H new ATOM 0 HD1 TRP A 19 -2.540 -6.755 -12.707 1.00 3.42 H new ATOM 0 HE1 TRP A 19 -3.362 -9.207 -12.748 1.00 41.15 H new ATOM 0 HE3 TRP A 19 1.879 -9.046 -11.550 1.00 4.14 H new ATOM 0 HZ2 TRP A 19 -2.235 -11.750 -12.339 1.00 21.14 H new ATOM 0 HZ3 TRP A 19 1.930 -11.502 -11.391 1.00 11.25 H new ATOM 0 HH2 TRP A 19 -0.102 -12.836 -11.784 1.00 4.14 H new ATOM 275 N LEU A 20 1.643 -4.087 -11.628 1.00 74.24 N ATOM 276 CA LEU A 20 2.635 -3.019 -11.682 1.00 61.41 C ATOM 277 C LEU A 20 2.006 -1.715 -12.159 1.00 52.55 C ATOM 278 O LEU A 20 0.940 -1.716 -12.776 1.00 50.12 O ATOM 279 CB LEU A 20 3.787 -3.413 -12.609 1.00 55.32 C ATOM 280 CG LEU A 20 3.419 -4.308 -13.793 1.00 41.23 C ATOM 281 CD1 LEU A 20 2.428 -3.604 -14.707 1.00 51.01 C ATOM 282 CD2 LEU A 20 4.667 -4.709 -14.566 1.00 22.43 C ATOM 0 H LEU A 20 1.081 -4.183 -12.474 1.00 74.24 H new ATOM 0 HA LEU A 20 3.023 -2.866 -10.675 1.00 61.41 H new ATOM 0 HB2 LEU A 20 4.243 -2.502 -12.996 1.00 55.32 H new ATOM 0 HB3 LEU A 20 4.546 -3.923 -12.016 1.00 55.32 H new ATOM 0 HG LEU A 20 2.948 -5.212 -13.407 1.00 41.23 H new ATOM 0 HD11 LEU A 20 2.178 -4.256 -15.544 1.00 51.01 H new ATOM 0 HD12 LEU A 20 1.523 -3.367 -14.148 1.00 51.01 H new ATOM 0 HD13 LEU A 20 2.872 -2.683 -15.085 1.00 51.01 H new ATOM 0 HD21 LEU A 20 4.386 -5.346 -15.405 1.00 22.43 H new ATOM 0 HD22 LEU A 20 5.166 -3.815 -14.940 1.00 22.43 H new ATOM 0 HD23 LEU A 20 5.343 -5.254 -13.907 1.00 22.43 H new ATOM 294 N CYS A 21 2.673 -0.602 -11.872 1.00 42.02 N ATOM 295 CA CYS A 21 2.181 0.711 -12.273 1.00 63.50 C ATOM 296 C CYS A 21 2.814 1.149 -13.591 1.00 13.34 C ATOM 297 O CYS A 21 4.037 1.165 -13.731 1.00 21.21 O ATOM 298 CB CYS A 21 2.477 1.744 -11.184 1.00 32.42 C ATOM 299 SG CYS A 21 4.238 1.867 -10.734 1.00 32.30 S ATOM 0 H CYS A 21 3.557 -0.583 -11.363 1.00 42.02 H new ATOM 0 HA CYS A 21 1.102 0.640 -12.414 1.00 63.50 H new ATOM 0 HB2 CYS A 21 2.130 2.721 -11.521 1.00 32.42 H new ATOM 0 HB3 CYS A 21 1.902 1.492 -10.293 1.00 32.42 H new ATOM 304 N THR A 22 1.971 1.506 -14.555 1.00 42.13 N ATOM 305 CA THR A 22 2.446 1.944 -15.862 1.00 3.35 C ATOM 306 C THR A 22 1.670 3.163 -16.348 1.00 64.35 C ATOM 307 O THR A 22 0.457 3.269 -16.167 1.00 43.30 O ATOM 308 CB THR A 22 2.326 0.821 -16.909 1.00 2.12 C ATOM 309 OG1 THR A 22 3.576 0.133 -17.035 1.00 13.13 O ATOM 310 CG2 THR A 22 1.913 1.383 -18.260 1.00 53.54 C ATOM 0 H THR A 22 0.956 1.500 -14.455 1.00 42.13 H new ATOM 0 HA THR A 22 3.497 2.209 -15.744 1.00 3.35 H new ATOM 0 HB THR A 22 1.559 0.122 -16.574 1.00 2.12 H new ATOM 0 HG1 THR A 22 3.491 -0.581 -17.701 1.00 13.13 H new ATOM 0 HG21 THR A 22 1.835 0.571 -18.983 1.00 53.54 H new ATOM 0 HG22 THR A 22 0.948 1.881 -18.167 1.00 53.54 H new ATOM 0 HG23 THR A 22 2.660 2.101 -18.599 1.00 53.54 H new ATOM 318 N PRO A 23 2.384 4.105 -16.983 1.00 32.21 N ATOM 319 CA PRO A 23 3.828 3.989 -17.204 1.00 63.02 C ATOM 320 C PRO A 23 4.625 4.118 -15.910 1.00 61.25 C ATOM 321 O PRO A 23 4.093 4.470 -14.858 1.00 34.54 O ATOM 322 CB PRO A 23 4.138 5.158 -18.142 1.00 3.51 C ATOM 323 CG PRO A 23 3.063 6.154 -17.874 1.00 1.20 C ATOM 324 CD PRO A 23 1.835 5.356 -17.533 1.00 3.05 C ATOM 0 HA PRO A 23 4.101 3.015 -17.610 1.00 63.02 H new ATOM 0 HB2 PRO A 23 5.124 5.576 -17.941 1.00 3.51 H new ATOM 0 HB3 PRO A 23 4.133 4.841 -19.185 1.00 3.51 H new ATOM 0 HG2 PRO A 23 3.339 6.815 -17.053 1.00 1.20 H new ATOM 0 HG3 PRO A 23 2.889 6.785 -18.746 1.00 1.20 H new ATOM 0 HD2 PRO A 23 1.208 5.873 -16.807 1.00 3.05 H new ATOM 0 HD3 PRO A 23 1.218 5.172 -18.413 1.00 3.05 H new ATOM 332 N PRO A 24 5.932 3.827 -15.988 1.00 42.22 N ATOM 333 CA PRO A 24 6.830 3.905 -14.832 1.00 64.53 C ATOM 334 C PRO A 24 7.076 5.341 -14.384 1.00 43.23 C ATOM 335 O PRO A 24 7.732 5.581 -13.370 1.00 12.21 O ATOM 336 CB PRO A 24 8.127 3.276 -15.348 1.00 63.12 C ATOM 337 CG PRO A 24 8.085 3.477 -16.824 1.00 2.44 C ATOM 338 CD PRO A 24 6.634 3.401 -17.211 1.00 1.33 C ATOM 0 HA PRO A 24 6.414 3.403 -13.958 1.00 64.53 H new ATOM 0 HB2 PRO A 24 9.002 3.755 -14.908 1.00 63.12 H new ATOM 0 HB3 PRO A 24 8.182 2.217 -15.094 1.00 63.12 H new ATOM 0 HG2 PRO A 24 8.512 4.441 -17.099 1.00 2.44 H new ATOM 0 HG3 PRO A 24 8.667 2.712 -17.339 1.00 2.44 H new ATOM 0 HD2 PRO A 24 6.408 4.055 -18.053 1.00 1.33 H new ATOM 0 HD3 PRO A 24 6.349 2.391 -17.507 1.00 1.33 H new ATOM 346 N ILE A 25 6.547 6.292 -15.146 1.00 15.42 N ATOM 347 CA ILE A 25 6.708 7.705 -14.825 1.00 53.13 C ATOM 348 C ILE A 25 5.397 8.310 -14.333 1.00 44.22 C ATOM 349 O ILE A 25 4.749 9.077 -15.047 1.00 24.43 O ATOM 350 CB ILE A 25 7.204 8.506 -16.044 1.00 21.32 C ATOM 351 CG1 ILE A 25 8.410 7.811 -16.681 1.00 14.50 C ATOM 352 CG2 ILE A 25 7.560 9.927 -15.634 1.00 40.13 C ATOM 353 CD1 ILE A 25 8.875 8.465 -17.963 1.00 43.21 C ATOM 0 H ILE A 25 6.003 6.110 -15.990 1.00 15.42 H new ATOM 0 HA ILE A 25 7.454 7.766 -14.032 1.00 53.13 H new ATOM 0 HB ILE A 25 6.403 8.552 -16.782 1.00 21.32 H new ATOM 0 HG12 ILE A 25 9.234 7.803 -15.967 1.00 14.50 H new ATOM 0 HG13 ILE A 25 8.154 6.771 -16.885 1.00 14.50 H new ATOM 0 HG21 ILE A 25 7.909 10.481 -16.506 1.00 40.13 H new ATOM 0 HG22 ILE A 25 6.679 10.418 -15.221 1.00 40.13 H new ATOM 0 HG23 ILE A 25 8.348 9.902 -14.881 1.00 40.13 H new ATOM 0 HD11 ILE A 25 9.732 7.921 -18.359 1.00 43.21 H new ATOM 0 HD12 ILE A 25 8.066 8.449 -18.694 1.00 43.21 H new ATOM 0 HD13 ILE A 25 9.162 9.497 -17.762 1.00 43.21 H new ATOM 365 N ILE A 26 5.014 7.962 -13.109 1.00 42.25 N ATOM 366 CA ILE A 26 3.783 8.473 -12.521 1.00 13.42 C ATOM 367 C ILE A 26 2.565 8.037 -13.328 1.00 50.34 C ATOM 368 O ILE A 26 2.232 8.644 -14.345 1.00 54.23 O ATOM 369 CB ILE A 26 3.799 10.011 -12.427 1.00 61.45 C ATOM 370 CG1 ILE A 26 5.009 10.481 -11.618 1.00 45.34 C ATOM 371 CG2 ILE A 26 2.508 10.517 -11.802 1.00 51.14 C ATOM 372 CD1 ILE A 26 6.257 10.670 -12.452 1.00 43.43 C ATOM 0 H ILE A 26 5.539 7.328 -12.506 1.00 42.25 H new ATOM 0 HA ILE A 26 3.718 8.056 -11.516 1.00 13.42 H new ATOM 0 HB ILE A 26 3.877 10.421 -13.434 1.00 61.45 H new ATOM 0 HG12 ILE A 26 4.764 11.423 -11.127 1.00 45.34 H new ATOM 0 HG13 ILE A 26 5.214 9.755 -10.831 1.00 45.34 H new ATOM 0 HG21 ILE A 26 2.535 11.605 -11.742 1.00 51.14 H new ATOM 0 HG22 ILE A 26 1.661 10.208 -12.415 1.00 51.14 H new ATOM 0 HG23 ILE A 26 2.402 10.101 -10.800 1.00 51.14 H new ATOM 0 HD11 ILE A 26 7.074 11.004 -11.813 1.00 43.43 H new ATOM 0 HD12 ILE A 26 6.527 9.724 -12.922 1.00 43.43 H new ATOM 0 HD13 ILE A 26 6.070 11.418 -13.222 1.00 43.43 H new ATOM 384 N GLY A 27 1.903 6.981 -12.867 1.00 34.13 N ATOM 385 CA GLY A 27 0.728 6.482 -13.557 1.00 54.21 C ATOM 386 C GLY A 27 -0.243 5.787 -12.623 1.00 3.35 C ATOM 387 O GLY A 27 -0.417 6.202 -11.476 1.00 63.23 O ATOM 0 H GLY A 27 2.159 6.462 -12.027 1.00 34.13 H new ATOM 0 HA2 GLY A 27 0.221 7.311 -14.051 1.00 54.21 H new ATOM 0 HA3 GLY A 27 1.037 5.787 -14.337 1.00 54.21 H new ATOM 391 N PHE A 28 -0.878 4.728 -13.113 1.00 11.04 N ATOM 392 CA PHE A 28 -1.839 3.976 -12.314 1.00 64.50 C ATOM 393 C PHE A 28 -1.547 2.479 -12.380 1.00 40.21 C ATOM 394 O PHE A 28 -1.212 1.946 -13.439 1.00 3.55 O ATOM 395 CB PHE A 28 -3.264 4.251 -12.799 1.00 24.24 C ATOM 396 CG PHE A 28 -3.682 5.685 -12.647 1.00 3.42 C ATOM 397 CD1 PHE A 28 -3.969 6.208 -11.396 1.00 52.54 C ATOM 398 CD2 PHE A 28 -3.788 6.511 -13.755 1.00 23.23 C ATOM 399 CE1 PHE A 28 -4.354 7.528 -11.253 1.00 40.31 C ATOM 400 CE2 PHE A 28 -4.172 7.831 -13.618 1.00 5.45 C ATOM 401 CZ PHE A 28 -4.456 8.340 -12.365 1.00 52.55 C ATOM 0 H PHE A 28 -0.745 4.371 -14.059 1.00 11.04 H new ATOM 0 HA PHE A 28 -1.746 4.302 -11.278 1.00 64.50 H new ATOM 0 HB2 PHE A 28 -3.343 3.967 -13.848 1.00 24.24 H new ATOM 0 HB3 PHE A 28 -3.957 3.618 -12.244 1.00 24.24 H new ATOM 0 HD1 PHE A 28 -3.891 5.577 -10.523 1.00 52.54 H new ATOM 0 HD2 PHE A 28 -3.568 6.118 -14.737 1.00 23.23 H new ATOM 0 HE1 PHE A 28 -4.575 7.924 -10.273 1.00 40.31 H new ATOM 0 HE2 PHE A 28 -4.250 8.464 -14.489 1.00 5.45 H new ATOM 0 HZ PHE A 28 -4.757 9.371 -12.256 1.00 52.55 H new ATOM 411 N CYS A 29 -1.677 1.806 -11.242 1.00 5.54 N ATOM 412 CA CYS A 29 -1.427 0.372 -11.168 1.00 5.14 C ATOM 413 C CYS A 29 -2.588 -0.414 -11.768 1.00 35.23 C ATOM 414 O CYS A 29 -3.748 -0.199 -11.412 1.00 21.35 O ATOM 415 CB CYS A 29 -1.204 -0.054 -9.715 1.00 53.21 C ATOM 416 SG CYS A 29 0.124 -1.281 -9.495 1.00 34.30 S ATOM 0 H CYS A 29 -1.954 2.231 -10.357 1.00 5.54 H new ATOM 0 HA CYS A 29 -0.528 0.155 -11.745 1.00 5.14 H new ATOM 0 HB2 CYS A 29 -0.970 0.829 -9.121 1.00 53.21 H new ATOM 0 HB3 CYS A 29 -2.133 -0.466 -9.322 1.00 53.21 H new ATOM 421 N LEU A 30 -2.270 -1.326 -12.680 1.00 1.11 N ATOM 422 CA LEU A 30 -3.287 -2.146 -13.330 1.00 44.50 C ATOM 423 C LEU A 30 -2.714 -3.498 -13.742 1.00 51.12 C ATOM 424 O LEU A 30 -1.498 -3.677 -13.801 1.00 43.53 O ATOM 425 CB LEU A 30 -3.847 -1.421 -14.555 1.00 61.24 C ATOM 426 CG LEU A 30 -2.877 -1.227 -15.722 1.00 35.21 C ATOM 427 CD1 LEU A 30 -3.636 -1.135 -17.037 1.00 31.03 C ATOM 428 CD2 LEU A 30 -2.026 0.016 -15.507 1.00 32.32 C ATOM 0 H LEU A 30 -1.316 -1.517 -12.986 1.00 1.11 H new ATOM 0 HA LEU A 30 -4.093 -2.316 -12.616 1.00 44.50 H new ATOM 0 HB2 LEU A 30 -4.713 -1.976 -14.917 1.00 61.24 H new ATOM 0 HB3 LEU A 30 -4.206 -0.441 -14.240 1.00 61.24 H new ATOM 0 HG LEU A 30 -2.216 -2.092 -15.768 1.00 35.21 H new ATOM 0 HD11 LEU A 30 -2.930 -0.997 -17.856 1.00 31.03 H new ATOM 0 HD12 LEU A 30 -4.201 -2.053 -17.196 1.00 31.03 H new ATOM 0 HD13 LEU A 30 -4.322 -0.288 -17.003 1.00 31.03 H new ATOM 0 HD21 LEU A 30 -1.342 0.138 -16.347 1.00 32.32 H new ATOM 0 HD22 LEU A 30 -2.672 0.891 -15.435 1.00 32.32 H new ATOM 0 HD23 LEU A 30 -1.454 -0.090 -14.585 1.00 32.32 H new