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+ -152:sc= 0.461 (180deg=0.0999) USER MOD Single : A 4 HIS : no HD1:sc= -0.499 X(o=-0.5,f=-0.09) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.617 K(o=-0.62,f=-0.016) USER MOD Single : A 14 GLN : amide:sc= -0.0982 X(o=-0.098,f=-0.00074) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.772 -0.091 -0.111 1.00 41.11 N ATOM 2 CA CYS A 1 2.455 -0.165 -1.397 1.00 0.40 C ATOM 3 C CYS A 1 1.496 0.152 -2.541 1.00 60.41 C ATOM 4 O CYS A 1 1.200 -0.708 -3.372 1.00 13.05 O ATOM 5 CB CYS A 1 3.063 -1.554 -1.596 1.00 63.21 C ATOM 6 SG CYS A 1 1.917 -2.925 -1.243 1.00 70.31 S ATOM 0 H1 CYS A 1 2.455 0.164 0.631 1.00 41.11 H new ATOM 0 H2 CYS A 1 1.025 0.631 -0.156 1.00 41.11 H new ATOM 0 H3 CYS A 1 1.348 -1.015 0.111 1.00 41.11 H new ATOM 0 HA CYS A 1 3.253 0.577 -1.400 1.00 0.40 H new ATOM 0 HB2 CYS A 1 3.412 -1.642 -2.625 1.00 63.21 H new ATOM 0 HB3 CYS A 1 3.938 -1.651 -0.953 1.00 63.21 H new ATOM 11 N ILE A 2 1.015 1.390 -2.577 1.00 61.34 N ATOM 12 CA ILE A 2 0.091 1.820 -3.620 1.00 22.53 C ATOM 13 C ILE A 2 -1.217 1.039 -3.551 1.00 63.42 C ATOM 14 O ILE A 2 -1.256 -0.153 -3.854 1.00 73.52 O ATOM 15 CB ILE A 2 0.705 1.649 -5.022 1.00 23.43 C ATOM 16 CG1 ILE A 2 2.041 2.390 -5.111 1.00 53.12 C ATOM 17 CG2 ILE A 2 -0.258 2.151 -6.087 1.00 31.04 C ATOM 18 CD1 ILE A 2 1.931 3.870 -4.817 1.00 61.14 C ATOM 0 H ILE A 2 1.249 2.113 -1.897 1.00 61.34 H new ATOM 0 HA ILE A 2 -0.110 2.877 -3.447 1.00 22.53 H new ATOM 0 HB ILE A 2 0.887 0.589 -5.196 1.00 23.43 H new ATOM 0 HG12 ILE A 2 2.744 1.940 -4.411 1.00 53.12 H new ATOM 0 HG13 ILE A 2 2.456 2.256 -6.110 1.00 53.12 H new ATOM 0 HG21 ILE A 2 0.190 2.023 -7.072 1.00 31.04 H new ATOM 0 HG22 ILE A 2 -1.187 1.583 -6.035 1.00 31.04 H new ATOM 0 HG23 ILE A 2 -0.469 3.207 -5.918 1.00 31.04 H new ATOM 0 HD11 ILE A 2 2.915 4.331 -4.898 1.00 61.14 H new ATOM 0 HD12 ILE A 2 1.253 4.334 -5.533 1.00 61.14 H new ATOM 0 HD13 ILE A 2 1.546 4.013 -3.807 1.00 61.14 H new ATOM 30 N ALA A 3 -2.286 1.720 -3.153 1.00 30.35 N ATOM 31 CA ALA A 3 -3.597 1.091 -3.048 1.00 40.11 C ATOM 32 C ALA A 3 -4.048 0.536 -4.395 1.00 33.44 C ATOM 33 O ALA A 3 -3.539 0.932 -5.443 1.00 50.23 O ATOM 34 CB ALA A 3 -4.618 2.086 -2.516 1.00 73.41 C ATOM 0 H ALA A 3 -2.270 2.707 -2.898 1.00 30.35 H new ATOM 0 HA ALA A 3 -3.519 0.258 -2.349 1.00 40.11 H new ATOM 0 HB1 ALA A 3 -5.592 1.603 -2.443 1.00 73.41 H new ATOM 0 HB2 ALA A 3 -4.309 2.432 -1.530 1.00 73.41 H new ATOM 0 HB3 ALA A 3 -4.685 2.937 -3.194 1.00 73.41 H new ATOM 40 N HIS A 4 -5.006 -0.385 -4.359 1.00 33.24 N ATOM 41 CA HIS A 4 -5.526 -0.996 -5.577 1.00 52.41 C ATOM 42 C HIS A 4 -5.916 0.071 -6.595 1.00 54.54 C ATOM 43 O HIS A 4 -6.768 0.919 -6.326 1.00 2.12 O ATOM 44 CB HIS A 4 -6.734 -1.877 -5.256 1.00 43.22 C ATOM 45 CG HIS A 4 -6.395 -3.329 -5.118 1.00 75.33 C ATOM 46 ND1 HIS A 4 -5.632 -3.829 -4.084 1.00 73.44 N ATOM 47 CD2 HIS A 4 -6.723 -4.392 -5.890 1.00 43.35 C ATOM 48 CE1 HIS A 4 -5.503 -5.136 -4.228 1.00 32.34 C ATOM 49 NE2 HIS A 4 -6.156 -5.503 -5.316 1.00 11.32 N ATOM 0 H HIS A 4 -5.438 -0.724 -3.500 1.00 33.24 H new ATOM 0 HA HIS A 4 -4.739 -1.615 -6.008 1.00 52.41 H new ATOM 0 HB2 HIS A 4 -7.191 -1.529 -4.330 1.00 43.22 H new ATOM 0 HB3 HIS A 4 -7.479 -1.759 -6.043 1.00 43.22 H new ATOM 0 HD2 HIS A 4 -7.320 -4.370 -6.790 1.00 43.35 H new ATOM 0 HE1 HIS A 4 -4.956 -5.793 -3.568 1.00 32.34 H new ATOM 0 HE2 HIS A 4 -6.227 -6.456 -5.672 1.00 11.32 H new ATOM 57 N TYR A 5 -5.288 0.024 -7.765 1.00 12.02 N ATOM 58 CA TYR A 5 -5.567 0.988 -8.822 1.00 54.41 C ATOM 59 C TYR A 5 -5.250 2.408 -8.362 1.00 41.13 C ATOM 60 O TYR A 5 -5.937 3.360 -8.730 1.00 10.23 O ATOM 61 CB TYR A 5 -7.032 0.895 -9.252 1.00 53.43 C ATOM 62 CG TYR A 5 -7.558 -0.521 -9.310 1.00 23.34 C ATOM 63 CD1 TYR A 5 -6.786 -1.548 -9.840 1.00 32.10 C ATOM 64 CD2 TYR A 5 -8.826 -0.833 -8.835 1.00 4.14 C ATOM 65 CE1 TYR A 5 -7.262 -2.844 -9.895 1.00 52.22 C ATOM 66 CE2 TYR A 5 -9.309 -2.126 -8.884 1.00 51.04 C ATOM 67 CZ TYR A 5 -8.524 -3.128 -9.416 1.00 1.23 C ATOM 68 OH TYR A 5 -9.003 -4.417 -9.468 1.00 45.14 O ATOM 0 H TYR A 5 -4.582 -0.672 -8.005 1.00 12.02 H new ATOM 0 HA TYR A 5 -4.929 0.750 -9.673 1.00 54.41 H new ATOM 0 HB2 TYR A 5 -7.643 1.472 -8.558 1.00 53.43 H new ATOM 0 HB3 TYR A 5 -7.144 1.355 -10.234 1.00 53.43 H new ATOM 0 HD1 TYR A 5 -5.797 -1.329 -10.215 1.00 32.10 H new ATOM 0 HD2 TYR A 5 -9.445 -0.051 -8.420 1.00 4.14 H new ATOM 0 HE1 TYR A 5 -6.649 -3.630 -10.311 1.00 52.22 H new ATOM 0 HE2 TYR A 5 -10.296 -2.351 -8.508 1.00 51.04 H new ATOM 0 HH TYR A 5 -9.906 -4.446 -9.089 1.00 45.14 H new ATOM 78 N GLY A 6 -4.202 2.541 -7.555 1.00 44.43 N ATOM 79 CA GLY A 6 -3.810 3.847 -7.058 1.00 44.20 C ATOM 80 C GLY A 6 -2.708 4.477 -7.888 1.00 33.12 C ATOM 81 O GLY A 6 -2.059 3.802 -8.686 1.00 64.44 O ATOM 0 H GLY A 6 -3.618 1.768 -7.237 1.00 44.43 H new ATOM 0 HA2 GLY A 6 -4.678 4.506 -7.053 1.00 44.20 H new ATOM 0 HA3 GLY A 6 -3.474 3.754 -6.025 1.00 44.20 H new ATOM 85 N LYS A 7 -2.498 5.775 -7.701 1.00 2.42 N ATOM 86 CA LYS A 7 -1.468 6.498 -8.438 1.00 70.00 C ATOM 87 C LYS A 7 -0.075 6.080 -7.978 1.00 70.11 C ATOM 88 O LYS A 7 0.114 5.665 -6.834 1.00 73.33 O ATOM 89 CB LYS A 7 -1.645 8.007 -8.256 1.00 13.12 C ATOM 90 CG LYS A 7 -1.689 8.777 -9.564 1.00 74.35 C ATOM 91 CD LYS A 7 -0.388 9.519 -9.819 1.00 14.53 C ATOM 92 CE LYS A 7 -0.172 10.630 -8.802 1.00 35.45 C ATOM 93 NZ LYS A 7 0.626 11.752 -9.367 1.00 54.41 N ATOM 0 H LYS A 7 -3.028 6.349 -7.045 1.00 2.42 H new ATOM 0 HA LYS A 7 -1.572 6.251 -9.495 1.00 70.00 H new ATOM 0 HB2 LYS A 7 -2.567 8.192 -7.704 1.00 13.12 H new ATOM 0 HB3 LYS A 7 -0.826 8.389 -7.647 1.00 13.12 H new ATOM 0 HG2 LYS A 7 -1.883 8.088 -10.386 1.00 74.35 H new ATOM 0 HG3 LYS A 7 -2.515 9.487 -9.541 1.00 74.35 H new ATOM 0 HD2 LYS A 7 0.446 8.818 -9.777 1.00 14.53 H new ATOM 0 HD3 LYS A 7 -0.399 9.941 -10.824 1.00 14.53 H new ATOM 0 HE2 LYS A 7 -1.138 11.006 -8.464 1.00 35.45 H new ATOM 0 HE3 LYS A 7 0.337 10.227 -7.927 1.00 35.45 H new ATOM 0 HZ1 LYS A 7 0.751 12.488 -8.643 1.00 54.41 H new ATOM 0 HZ2 LYS A 7 1.557 11.399 -9.666 1.00 54.41 H new ATOM 0 HZ3 LYS A 7 0.128 12.154 -10.187 1.00 54.41 H new ATOM 107 N CYS A 8 0.898 6.193 -8.876 1.00 2.44 N ATOM 108 CA CYS A 8 2.274 5.828 -8.562 1.00 45.53 C ATOM 109 C CYS A 8 3.197 7.039 -8.672 1.00 13.45 C ATOM 110 O CYS A 8 2.952 7.950 -9.463 1.00 74.22 O ATOM 111 CB CYS A 8 2.757 4.720 -9.500 1.00 55.24 C ATOM 112 SG CYS A 8 3.180 3.163 -8.656 1.00 31.24 S ATOM 0 H CYS A 8 0.759 6.534 -9.827 1.00 2.44 H new ATOM 0 HA CYS A 8 2.301 5.464 -7.535 1.00 45.53 H new ATOM 0 HB2 CYS A 8 1.981 4.521 -10.239 1.00 55.24 H new ATOM 0 HB3 CYS A 8 3.632 5.075 -10.044 1.00 55.24 H new ATOM 117 N ASP A 9 4.257 7.042 -7.872 1.00 4.02 N ATOM 118 CA ASP A 9 5.218 8.140 -7.879 1.00 35.41 C ATOM 119 C ASP A 9 6.193 8.001 -9.043 1.00 61.44 C ATOM 120 O ASP A 9 6.639 8.995 -9.615 1.00 72.42 O ATOM 121 CB ASP A 9 5.985 8.183 -6.557 1.00 21.43 C ATOM 122 CG ASP A 9 5.259 8.980 -5.491 1.00 50.24 C ATOM 123 OD1 ASP A 9 4.106 8.627 -5.168 1.00 35.41 O ATOM 124 OD2 ASP A 9 5.844 9.958 -4.980 1.00 64.45 O ATOM 0 H ASP A 9 4.473 6.297 -7.210 1.00 4.02 H new ATOM 0 HA ASP A 9 4.666 9.072 -8.000 1.00 35.41 H new ATOM 0 HB2 ASP A 9 6.145 7.166 -6.200 1.00 21.43 H new ATOM 0 HB3 ASP A 9 6.969 8.620 -6.726 1.00 21.43 H new ATOM 129 N GLY A 10 6.522 6.759 -9.389 1.00 14.30 N ATOM 130 CA GLY A 10 7.443 6.513 -10.483 1.00 22.04 C ATOM 131 C GLY A 10 8.673 5.744 -10.042 1.00 43.42 C ATOM 132 O GLY A 10 8.852 4.583 -10.411 1.00 4.15 O ATOM 0 H GLY A 10 6.167 5.920 -8.931 1.00 14.30 H new ATOM 0 HA2 GLY A 10 6.931 5.955 -11.267 1.00 22.04 H new ATOM 0 HA3 GLY A 10 7.749 7.465 -10.917 1.00 22.04 H new ATOM 136 N ILE A 11 9.523 6.393 -9.254 1.00 5.23 N ATOM 137 CA ILE A 11 10.743 5.763 -8.764 1.00 20.13 C ATOM 138 C ILE A 11 10.428 4.504 -7.963 1.00 71.13 C ATOM 139 O ILE A 11 11.251 3.593 -7.870 1.00 44.21 O ATOM 140 CB ILE A 11 11.560 6.727 -7.883 1.00 30.41 C ATOM 141 CG1 ILE A 11 13.050 6.616 -8.214 1.00 13.10 C ATOM 142 CG2 ILE A 11 11.316 6.434 -6.410 1.00 60.31 C ATOM 143 CD1 ILE A 11 13.595 5.211 -8.083 1.00 41.25 C ATOM 0 H ILE A 11 9.390 7.355 -8.941 1.00 5.23 H new ATOM 0 HA ILE A 11 11.334 5.495 -9.640 1.00 20.13 H new ATOM 0 HB ILE A 11 11.236 7.747 -8.089 1.00 30.41 H new ATOM 0 HG12 ILE A 11 13.215 6.967 -9.233 1.00 13.10 H new ATOM 0 HG13 ILE A 11 13.611 7.278 -7.554 1.00 13.10 H new ATOM 0 HG21 ILE A 11 11.900 7.123 -5.800 1.00 60.31 H new ATOM 0 HG22 ILE A 11 10.257 6.559 -6.185 1.00 60.31 H new ATOM 0 HG23 ILE A 11 11.616 5.410 -6.188 1.00 60.31 H new ATOM 0 HD11 ILE A 11 14.656 5.208 -8.333 1.00 41.25 H new ATOM 0 HD12 ILE A 11 13.462 4.863 -7.059 1.00 41.25 H new ATOM 0 HD13 ILE A 11 13.060 4.548 -8.763 1.00 41.25 H new ATOM 155 N ILE A 12 9.231 4.459 -7.389 1.00 34.12 N ATOM 156 CA ILE A 12 8.806 3.310 -6.599 1.00 15.11 C ATOM 157 C ILE A 12 7.948 2.360 -7.428 1.00 12.03 C ATOM 158 O ILE A 12 6.726 2.496 -7.480 1.00 22.14 O ATOM 159 CB ILE A 12 8.012 3.746 -5.353 1.00 53.02 C ATOM 160 CG1 ILE A 12 8.853 4.688 -4.490 1.00 13.53 C ATOM 161 CG2 ILE A 12 7.577 2.529 -4.550 1.00 14.51 C ATOM 162 CD1 ILE A 12 8.266 6.077 -4.364 1.00 4.22 C ATOM 0 H ILE A 12 8.538 5.205 -7.456 1.00 34.12 H new ATOM 0 HA ILE A 12 9.712 2.794 -6.280 1.00 15.11 H new ATOM 0 HB ILE A 12 7.119 4.281 -5.677 1.00 53.02 H new ATOM 0 HG12 ILE A 12 8.962 4.256 -3.495 1.00 13.53 H new ATOM 0 HG13 ILE A 12 9.853 4.762 -4.916 1.00 13.53 H new ATOM 0 HG21 ILE A 12 7.017 2.853 -3.673 1.00 14.51 H new ATOM 0 HG22 ILE A 12 6.945 1.892 -5.169 1.00 14.51 H new ATOM 0 HG23 ILE A 12 8.457 1.969 -4.233 1.00 14.51 H new ATOM 0 HD11 ILE A 12 8.914 6.691 -3.739 1.00 4.22 H new ATOM 0 HD12 ILE A 12 8.183 6.528 -5.353 1.00 4.22 H new ATOM 0 HD13 ILE A 12 7.277 6.014 -3.910 1.00 4.22 H new ATOM 174 N ASN A 13 8.597 1.397 -8.074 1.00 33.43 N ATOM 175 CA ASN A 13 7.893 0.422 -8.900 1.00 1.14 C ATOM 176 C ASN A 13 7.445 -0.775 -8.066 1.00 64.04 C ATOM 177 O ASN A 13 6.989 -1.782 -8.606 1.00 33.41 O ATOM 178 CB ASN A 13 8.790 -0.048 -10.047 1.00 1.43 C ATOM 179 CG ASN A 13 9.157 1.080 -10.993 1.00 31.44 C ATOM 180 OD1 ASN A 13 8.664 1.145 -12.119 1.00 23.31 O ATOM 181 ND2 ASN A 13 10.026 1.974 -10.538 1.00 5.24 N ATOM 0 H ASN A 13 9.609 1.271 -8.042 1.00 33.43 H new ATOM 0 HA ASN A 13 7.008 0.905 -9.314 1.00 1.14 H new ATOM 0 HB2 ASN A 13 9.700 -0.486 -9.637 1.00 1.43 H new ATOM 0 HB3 ASN A 13 8.281 -0.835 -10.604 1.00 1.43 H new ATOM 0 HD21 ASN A 13 10.311 2.755 -11.129 1.00 5.24 H new ATOM 0 HD22 ASN A 13 10.409 1.880 -9.597 1.00 5.24 H new ATOM 188 N GLN A 14 7.580 -0.656 -6.749 1.00 54.25 N ATOM 189 CA GLN A 14 7.189 -1.728 -5.842 1.00 71.21 C ATOM 190 C GLN A 14 5.682 -1.720 -5.606 1.00 61.05 C ATOM 191 O GLN A 14 5.216 -1.399 -4.513 1.00 32.10 O ATOM 192 CB GLN A 14 7.926 -1.591 -4.509 1.00 3.10 C ATOM 193 CG GLN A 14 9.404 -1.939 -4.592 1.00 52.33 C ATOM 194 CD GLN A 14 10.266 -0.742 -4.941 1.00 43.21 C ATOM 195 OE1 GLN A 14 10.685 0.014 -4.063 1.00 74.52 O ATOM 196 NE2 GLN A 14 10.538 -0.562 -6.229 1.00 34.44 N ATOM 0 H GLN A 14 7.957 0.172 -6.287 1.00 54.25 H new ATOM 0 HA GLN A 14 7.461 -2.677 -6.304 1.00 71.21 H new ATOM 0 HB2 GLN A 14 7.822 -0.567 -4.149 1.00 3.10 H new ATOM 0 HB3 GLN A 14 7.450 -2.238 -3.772 1.00 3.10 H new ATOM 0 HG2 GLN A 14 9.731 -2.351 -3.637 1.00 52.33 H new ATOM 0 HG3 GLN A 14 9.549 -2.717 -5.341 1.00 52.33 H new ATOM 0 HE21 GLN A 14 10.171 -1.212 -6.924 1.00 34.44 H new ATOM 0 HE22 GLN A 14 11.114 0.227 -6.523 1.00 34.44 H new ATOM 205 N CYS A 15 4.925 -2.075 -6.639 1.00 51.32 N ATOM 206 CA CYS A 15 3.470 -2.108 -6.546 1.00 4.31 C ATOM 207 C CYS A 15 2.972 -3.533 -6.327 1.00 74.22 C ATOM 208 O CYS A 15 2.955 -4.346 -7.252 1.00 51.23 O ATOM 209 CB CYS A 15 2.844 -1.525 -7.814 1.00 73.44 C ATOM 210 SG CYS A 15 1.063 -1.171 -7.669 1.00 12.13 S ATOM 0 H CYS A 15 5.295 -2.344 -7.551 1.00 51.32 H new ATOM 0 HA CYS A 15 3.171 -1.502 -5.691 1.00 4.31 H new ATOM 0 HB2 CYS A 15 3.366 -0.604 -8.074 1.00 73.44 H new ATOM 0 HB3 CYS A 15 2.999 -2.223 -8.637 1.00 73.44 H new ATOM 215 N CYS A 16 2.565 -3.830 -5.097 1.00 45.32 N ATOM 216 CA CYS A 16 2.066 -5.156 -4.755 1.00 62.02 C ATOM 217 C CYS A 16 0.926 -5.564 -5.684 1.00 21.23 C ATOM 218 O CYS A 16 1.047 -6.521 -6.449 1.00 43.00 O ATOM 219 CB CYS A 16 1.590 -5.185 -3.301 1.00 70.35 C ATOM 220 SG CYS A 16 2.833 -4.609 -2.100 1.00 75.33 S ATOM 0 H CYS A 16 2.571 -3.169 -4.320 1.00 45.32 H new ATOM 0 HA CYS A 16 2.883 -5.868 -4.877 1.00 62.02 H new ATOM 0 HB2 CYS A 16 0.698 -4.566 -3.210 1.00 70.35 H new ATOM 0 HB3 CYS A 16 1.298 -6.204 -3.046 1.00 70.35 H new ATOM 225 N ASP A 17 -0.180 -4.832 -5.610 1.00 61.14 N ATOM 226 CA ASP A 17 -1.342 -5.116 -6.445 1.00 23.32 C ATOM 227 C ASP A 17 -1.830 -3.852 -7.145 1.00 32.01 C ATOM 228 O ASP A 17 -1.509 -2.731 -6.750 1.00 52.12 O ATOM 229 CB ASP A 17 -2.468 -5.715 -5.601 1.00 13.30 C ATOM 230 CG ASP A 17 -2.639 -7.203 -5.835 1.00 10.21 C ATOM 231 OD1 ASP A 17 -1.621 -7.926 -5.824 1.00 22.21 O ATOM 232 OD2 ASP A 17 -3.791 -7.644 -6.028 1.00 21.20 O ATOM 0 H ASP A 17 -0.297 -4.038 -4.981 1.00 61.14 H new ATOM 0 HA ASP A 17 -1.045 -5.838 -7.205 1.00 23.32 H new ATOM 0 HB2 ASP A 17 -2.261 -5.538 -4.546 1.00 13.30 H new ATOM 0 HB3 ASP A 17 -3.403 -5.204 -5.832 1.00 13.30 H new ATOM 237 N PRO A 18 -2.625 -4.034 -8.210 1.00 65.52 N ATOM 238 CA PRO A 18 -3.013 -5.364 -8.690 1.00 21.24 C ATOM 239 C PRO A 18 -1.843 -6.122 -9.309 1.00 53.51 C ATOM 240 O PRO A 18 -1.594 -7.279 -8.973 1.00 71.35 O ATOM 241 CB PRO A 18 -4.076 -5.063 -9.749 1.00 11.12 C ATOM 242 CG PRO A 18 -3.761 -3.685 -10.221 1.00 22.52 C ATOM 243 CD PRO A 18 -3.204 -2.957 -9.029 1.00 53.41 C ATOM 0 HA PRO A 18 -3.367 -6.002 -7.880 1.00 21.24 H new ATOM 0 HB2 PRO A 18 -4.034 -5.781 -10.568 1.00 11.12 H new ATOM 0 HB3 PRO A 18 -5.080 -5.118 -9.329 1.00 11.12 H new ATOM 0 HG2 PRO A 18 -3.039 -3.707 -11.037 1.00 22.52 H new ATOM 0 HG3 PRO A 18 -4.654 -3.188 -10.599 1.00 22.52 H new ATOM 0 HD2 PRO A 18 -2.451 -2.225 -9.321 1.00 53.41 H new ATOM 0 HD3 PRO A 18 -3.981 -2.416 -8.490 1.00 53.41 H new ATOM 251 N TRP A 19 -1.130 -5.461 -10.213 1.00 43.15 N ATOM 252 CA TRP A 19 0.015 -6.073 -10.879 1.00 54.25 C ATOM 253 C TRP A 19 1.240 -5.170 -10.796 1.00 1.43 C ATOM 254 O TRP A 19 2.008 -5.236 -9.835 1.00 62.10 O ATOM 255 CB TRP A 19 -0.318 -6.367 -12.343 1.00 54.11 C ATOM 256 CG TRP A 19 -1.367 -7.425 -12.513 1.00 5.32 C ATOM 257 CD1 TRP A 19 -2.706 -7.230 -12.696 1.00 43.44 C ATOM 258 CD2 TRP A 19 -1.162 -8.842 -12.512 1.00 41.34 C ATOM 259 NE1 TRP A 19 -3.346 -8.440 -12.810 1.00 61.12 N ATOM 260 CE2 TRP A 19 -2.421 -9.445 -12.702 1.00 1.53 C ATOM 261 CE3 TRP A 19 -0.038 -9.660 -12.373 1.00 3.02 C ATOM 262 CZ2 TRP A 19 -2.584 -10.826 -12.753 1.00 71.31 C ATOM 263 CZ3 TRP A 19 -0.201 -11.031 -12.424 1.00 34.23 C ATOM 264 CH2 TRP A 19 -1.466 -11.603 -12.613 1.00 74.33 C ATOM 0 H TRP A 19 -1.324 -4.502 -10.502 1.00 43.15 H new ATOM 0 HA TRP A 19 0.242 -7.009 -10.369 1.00 54.25 H new ATOM 0 HB2 TRP A 19 -0.657 -5.449 -12.822 1.00 54.11 H new ATOM 0 HB3 TRP A 19 0.590 -6.679 -12.859 1.00 54.11 H new ATOM 0 HD1 TRP A 19 -3.191 -6.266 -12.744 1.00 43.44 H new ATOM 0 HE1 TRP A 19 -4.348 -8.569 -12.952 1.00 61.12 H new ATOM 0 HE3 TRP A 19 0.941 -9.228 -12.228 1.00 3.02 H new ATOM 0 HZ2 TRP A 19 -3.558 -11.269 -12.898 1.00 71.31 H new ATOM 0 HZ3 TRP A 19 0.661 -11.673 -12.316 1.00 34.23 H new ATOM 0 HH2 TRP A 19 -1.561 -12.678 -12.649 1.00 74.33 H new ATOM 275 N LEU A 20 1.418 -4.326 -11.806 1.00 50.22 N ATOM 276 CA LEU A 20 2.551 -3.408 -11.846 1.00 63.23 C ATOM 277 C LEU A 20 2.091 -1.988 -12.159 1.00 42.02 C ATOM 278 O LEU A 20 0.999 -1.780 -12.689 1.00 22.11 O ATOM 279 CB LEU A 20 3.569 -3.869 -12.891 1.00 50.33 C ATOM 280 CG LEU A 20 2.991 -4.490 -14.163 1.00 33.40 C ATOM 281 CD1 LEU A 20 2.081 -3.501 -14.875 1.00 43.00 C ATOM 282 CD2 LEU A 20 4.108 -4.951 -15.087 1.00 63.03 C ATOM 0 H LEU A 20 0.792 -4.258 -12.609 1.00 50.22 H new ATOM 0 HA LEU A 20 3.022 -3.409 -10.863 1.00 63.23 H new ATOM 0 HB2 LEU A 20 4.182 -3.013 -13.174 1.00 50.33 H new ATOM 0 HB3 LEU A 20 4.234 -4.596 -12.425 1.00 50.33 H new ATOM 0 HG LEU A 20 2.397 -5.360 -13.882 1.00 33.40 H new ATOM 0 HD11 LEU A 20 1.679 -3.961 -15.778 1.00 43.00 H new ATOM 0 HD12 LEU A 20 1.260 -3.221 -14.214 1.00 43.00 H new ATOM 0 HD13 LEU A 20 2.650 -2.611 -15.144 1.00 43.00 H new ATOM 0 HD21 LEU A 20 3.678 -5.390 -15.987 1.00 63.03 H new ATOM 0 HD22 LEU A 20 4.729 -4.098 -15.361 1.00 63.03 H new ATOM 0 HD23 LEU A 20 4.719 -5.695 -14.576 1.00 63.03 H new ATOM 294 N CYS A 21 2.932 -1.013 -11.830 1.00 61.10 N ATOM 295 CA CYS A 21 2.614 0.388 -12.077 1.00 33.00 C ATOM 296 C CYS A 21 3.144 0.835 -13.436 1.00 72.24 C ATOM 297 O CYS A 21 4.331 0.689 -13.732 1.00 14.55 O ATOM 298 CB CYS A 21 3.202 1.269 -10.973 1.00 64.31 C ATOM 299 SG CYS A 21 2.000 1.765 -9.698 1.00 2.43 S ATOM 0 H CYS A 21 3.840 -1.168 -11.391 1.00 61.10 H new ATOM 0 HA CYS A 21 1.529 0.493 -12.077 1.00 33.00 H new ATOM 0 HB2 CYS A 21 4.023 0.734 -10.495 1.00 64.31 H new ATOM 0 HB3 CYS A 21 3.626 2.165 -11.426 1.00 64.31 H new ATOM 304 N THR A 22 2.255 1.380 -14.262 1.00 5.02 N ATOM 305 CA THR A 22 2.632 1.847 -15.590 1.00 4.43 C ATOM 306 C THR A 22 1.888 3.127 -15.954 1.00 5.22 C ATOM 307 O THR A 22 0.690 3.268 -15.711 1.00 32.35 O ATOM 308 CB THR A 22 2.349 0.779 -16.663 1.00 12.33 C ATOM 309 OG1 THR A 22 3.490 -0.071 -16.821 1.00 41.24 O ATOM 310 CG2 THR A 22 2.004 1.428 -17.995 1.00 5.43 C ATOM 0 H THR A 22 1.269 1.508 -14.034 1.00 5.02 H new ATOM 0 HA THR A 22 3.703 2.048 -15.562 1.00 4.43 H new ATOM 0 HB THR A 22 1.496 0.184 -16.336 1.00 12.33 H new ATOM 0 HG1 THR A 22 3.301 -0.748 -17.504 1.00 41.24 H new ATOM 0 HG21 THR A 22 1.808 0.654 -18.737 1.00 5.43 H new ATOM 0 HG22 THR A 22 1.117 2.051 -17.877 1.00 5.43 H new ATOM 0 HG23 THR A 22 2.839 2.045 -18.326 1.00 5.43 H new ATOM 318 N PRO A 23 2.613 4.084 -16.552 1.00 4.32 N ATOM 319 CA PRO A 23 4.041 3.929 -16.846 1.00 21.51 C ATOM 320 C PRO A 23 4.897 3.932 -15.584 1.00 13.22 C ATOM 321 O PRO A 23 4.422 4.217 -14.484 1.00 22.51 O ATOM 322 CB PRO A 23 4.360 5.150 -17.712 1.00 21.22 C ATOM 323 CG PRO A 23 3.340 6.165 -17.326 1.00 21.31 C ATOM 324 CD PRO A 23 2.095 5.392 -16.986 1.00 43.43 C ATOM 0 HA PRO A 23 4.256 2.977 -17.332 1.00 21.51 H new ATOM 0 HB2 PRO A 23 5.371 5.514 -17.526 1.00 21.22 H new ATOM 0 HB3 PRO A 23 4.298 4.910 -18.773 1.00 21.22 H new ATOM 0 HG2 PRO A 23 3.679 6.754 -16.474 1.00 21.31 H new ATOM 0 HG3 PRO A 23 3.155 6.863 -18.143 1.00 21.31 H new ATOM 0 HD2 PRO A 23 1.522 5.879 -16.197 1.00 43.43 H new ATOM 0 HD3 PRO A 23 1.434 5.297 -17.847 1.00 43.43 H new ATOM 332 N PRO A 24 6.189 3.610 -15.743 1.00 31.40 N ATOM 333 CA PRO A 24 7.138 3.570 -14.627 1.00 22.34 C ATOM 334 C PRO A 24 7.451 4.959 -14.082 1.00 12.14 C ATOM 335 O PRO A 24 8.127 5.098 -13.062 1.00 43.21 O ATOM 336 CB PRO A 24 8.390 2.945 -15.248 1.00 31.24 C ATOM 337 CG PRO A 24 8.291 3.262 -16.700 1.00 30.21 C ATOM 338 CD PRO A 24 6.823 3.260 -17.025 1.00 71.41 C ATOM 0 HA PRO A 24 6.744 3.013 -13.777 1.00 22.34 H new ATOM 0 HB2 PRO A 24 9.298 3.362 -14.813 1.00 31.24 H new ATOM 0 HB3 PRO A 24 8.421 1.869 -15.079 1.00 31.24 H new ATOM 0 HG2 PRO A 24 8.738 4.232 -16.919 1.00 30.21 H new ATOM 0 HG3 PRO A 24 8.824 2.523 -17.298 1.00 30.21 H new ATOM 0 HD2 PRO A 24 6.583 3.985 -17.803 1.00 71.41 H new ATOM 0 HD3 PRO A 24 6.492 2.285 -17.384 1.00 71.41 H new ATOM 346 N ILE A 25 6.954 5.984 -14.766 1.00 62.34 N ATOM 347 CA ILE A 25 7.180 7.362 -14.349 1.00 72.00 C ATOM 348 C ILE A 25 6.023 7.875 -13.499 1.00 14.40 C ATOM 349 O ILE A 25 6.220 8.320 -12.368 1.00 32.24 O ATOM 350 CB ILE A 25 7.365 8.294 -15.561 1.00 12.10 C ATOM 351 CG1 ILE A 25 8.351 7.681 -16.557 1.00 42.43 C ATOM 352 CG2 ILE A 25 7.845 9.664 -15.107 1.00 12.52 C ATOM 353 CD1 ILE A 25 8.556 8.521 -17.799 1.00 31.11 C ATOM 0 H ILE A 25 6.392 5.886 -15.612 1.00 62.34 H new ATOM 0 HA ILE A 25 8.094 7.366 -13.755 1.00 72.00 H new ATOM 0 HB ILE A 25 6.403 8.414 -16.059 1.00 12.10 H new ATOM 0 HG12 ILE A 25 9.312 7.537 -16.063 1.00 42.43 H new ATOM 0 HG13 ILE A 25 7.992 6.694 -16.850 1.00 42.43 H new ATOM 0 HG21 ILE A 25 7.971 10.311 -15.975 1.00 12.52 H new ATOM 0 HG22 ILE A 25 7.110 10.102 -14.432 1.00 12.52 H new ATOM 0 HG23 ILE A 25 8.798 9.562 -14.589 1.00 12.52 H new ATOM 0 HD11 ILE A 25 9.267 8.026 -18.460 1.00 31.11 H new ATOM 0 HD12 ILE A 25 7.604 8.644 -18.316 1.00 31.11 H new ATOM 0 HD13 ILE A 25 8.944 9.499 -17.516 1.00 31.11 H new ATOM 365 N ILE A 26 4.816 7.810 -14.051 1.00 33.52 N ATOM 366 CA ILE A 26 3.626 8.265 -13.342 1.00 23.01 C ATOM 367 C ILE A 26 2.356 7.755 -14.015 1.00 24.14 C ATOM 368 O ILE A 26 2.177 7.908 -15.222 1.00 35.31 O ATOM 369 CB ILE A 26 3.571 9.802 -13.265 1.00 10.22 C ATOM 370 CG1 ILE A 26 4.377 10.421 -14.409 1.00 13.32 C ATOM 371 CG2 ILE A 26 4.094 10.284 -11.920 1.00 10.21 C ATOM 372 CD1 ILE A 26 3.849 10.066 -15.781 1.00 70.41 C ATOM 0 H ILE A 26 4.636 7.447 -14.987 1.00 33.52 H new ATOM 0 HA ILE A 26 3.686 7.860 -12.332 1.00 23.01 H new ATOM 0 HB ILE A 26 2.533 10.119 -13.364 1.00 10.22 H new ATOM 0 HG12 ILE A 26 4.377 11.505 -14.298 1.00 13.32 H new ATOM 0 HG13 ILE A 26 5.414 10.093 -14.331 1.00 13.32 H new ATOM 0 HG21 ILE A 26 4.049 11.372 -11.881 1.00 10.21 H new ATOM 0 HG22 ILE A 26 3.482 9.866 -11.121 1.00 10.21 H new ATOM 0 HG23 ILE A 26 5.127 9.959 -11.794 1.00 10.21 H new ATOM 0 HD11 ILE A 26 4.469 10.539 -16.543 1.00 70.41 H new ATOM 0 HD12 ILE A 26 3.875 8.984 -15.912 1.00 70.41 H new ATOM 0 HD13 ILE A 26 2.822 10.419 -15.878 1.00 70.41 H new ATOM 384 N GLY A 27 1.476 7.149 -13.223 1.00 63.22 N ATOM 385 CA GLY A 27 0.233 6.627 -13.759 1.00 71.23 C ATOM 386 C GLY A 27 -0.584 5.890 -12.716 1.00 53.54 C ATOM 387 O GLY A 27 -0.657 6.313 -11.562 1.00 70.13 O ATOM 0 H GLY A 27 1.602 7.011 -12.220 1.00 63.22 H new ATOM 0 HA2 GLY A 27 -0.357 7.448 -14.165 1.00 71.23 H new ATOM 0 HA3 GLY A 27 0.453 5.953 -14.587 1.00 71.23 H new ATOM 391 N PHE A 28 -1.203 4.787 -13.123 1.00 22.43 N ATOM 392 CA PHE A 28 -2.022 3.991 -12.215 1.00 44.14 C ATOM 393 C PHE A 28 -1.655 2.513 -12.306 1.00 64.23 C ATOM 394 O PHE A 28 -1.386 1.993 -13.390 1.00 2.41 O ATOM 395 CB PHE A 28 -3.506 4.180 -12.535 1.00 42.32 C ATOM 396 CG PHE A 28 -3.961 5.609 -12.446 1.00 21.11 C ATOM 397 CD1 PHE A 28 -4.143 6.216 -11.214 1.00 2.21 C ATOM 398 CD2 PHE A 28 -4.207 6.344 -13.594 1.00 53.41 C ATOM 399 CE1 PHE A 28 -4.561 7.531 -11.128 1.00 71.21 C ATOM 400 CE2 PHE A 28 -4.625 7.659 -13.514 1.00 54.35 C ATOM 401 CZ PHE A 28 -4.804 8.253 -12.280 1.00 63.11 C ATOM 0 H PHE A 28 -1.153 4.424 -14.075 1.00 22.43 H new ATOM 0 HA PHE A 28 -1.830 4.333 -11.198 1.00 44.14 H new ATOM 0 HB2 PHE A 28 -3.703 3.806 -13.540 1.00 42.32 H new ATOM 0 HB3 PHE A 28 -4.098 3.575 -11.848 1.00 42.32 H new ATOM 0 HD1 PHE A 28 -3.956 5.655 -10.310 1.00 2.21 H new ATOM 0 HD2 PHE A 28 -4.071 5.885 -14.562 1.00 53.41 H new ATOM 0 HE1 PHE A 28 -4.697 7.993 -10.161 1.00 71.21 H new ATOM 0 HE2 PHE A 28 -4.812 8.222 -14.416 1.00 54.35 H new ATOM 0 HZ PHE A 28 -5.133 9.280 -12.216 1.00 63.11 H new ATOM 411 N CYS A 29 -1.645 1.840 -11.160 1.00 41.23 N ATOM 412 CA CYS A 29 -1.310 0.422 -11.108 1.00 13.30 C ATOM 413 C CYS A 29 -2.460 -0.428 -11.641 1.00 10.04 C ATOM 414 O CYS A 29 -3.607 -0.277 -11.217 1.00 2.10 O ATOM 415 CB CYS A 29 -0.977 0.008 -9.673 1.00 52.03 C ATOM 416 SG CYS A 29 0.231 -1.350 -9.553 1.00 44.20 S ATOM 0 H CYS A 29 -1.865 2.254 -10.254 1.00 41.23 H new ATOM 0 HA CYS A 29 -0.437 0.257 -11.739 1.00 13.30 H new ATOM 0 HB2 CYS A 29 -0.589 0.874 -9.137 1.00 52.03 H new ATOM 0 HB3 CYS A 29 -1.896 -0.292 -9.170 1.00 52.03 H new ATOM 421 N LEU A 30 -2.145 -1.322 -12.571 1.00 73.04 N ATOM 422 CA LEU A 30 -3.151 -2.198 -13.163 1.00 14.54 C ATOM 423 C LEU A 30 -2.542 -3.539 -13.558 1.00 45.50 C ATOM 424 O LEU A 30 -1.379 -3.610 -13.956 1.00 21.12 O ATOM 425 CB LEU A 30 -3.781 -1.530 -14.386 1.00 51.04 C ATOM 426 CG LEU A 30 -2.835 -0.713 -15.267 1.00 24.40 C ATOM 427 CD1 LEU A 30 -1.866 -1.628 -16.001 1.00 54.12 C ATOM 428 CD2 LEU A 30 -3.623 0.134 -16.254 1.00 52.54 C ATOM 0 H LEU A 30 -1.201 -1.460 -12.932 1.00 73.04 H new ATOM 0 HA LEU A 30 -3.925 -2.378 -12.416 1.00 14.54 H new ATOM 0 HB2 LEU A 30 -4.241 -2.304 -15.001 1.00 51.04 H new ATOM 0 HB3 LEU A 30 -4.583 -0.876 -14.045 1.00 51.04 H new ATOM 0 HG LEU A 30 -2.258 -0.046 -14.626 1.00 24.40 H new ATOM 0 HD11 LEU A 30 -1.201 -1.029 -16.623 1.00 54.12 H new ATOM 0 HD12 LEU A 30 -1.277 -2.191 -15.277 1.00 54.12 H new ATOM 0 HD13 LEU A 30 -2.425 -2.321 -16.630 1.00 54.12 H new ATOM 0 HD21 LEU A 30 -2.933 0.708 -16.872 1.00 52.54 H new ATOM 0 HD22 LEU A 30 -4.226 -0.514 -16.890 1.00 52.54 H new ATOM 0 HD23 LEU A 30 -4.275 0.816 -15.709 1.00 52.54 H new TER 440 LEU A 30