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+ -150:sc= 0.534 (180deg=0.118) USER MOD Single : A 4 HIS : no HD1:sc=-0.00256 X(o=-0.0026,f=0) 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 :FLIP amide:sc= -0.0292 F(o=-0.53,f=-0.029) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.168 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.504 -0.168 0.015 1.00 32.13 N ATOM 2 CA CYS A 1 2.237 -0.155 -1.245 1.00 30.43 C ATOM 3 C CYS A 1 1.305 0.153 -2.413 1.00 42.01 C ATOM 4 O CYS A 1 1.020 -0.715 -3.238 1.00 72.15 O ATOM 5 CB CYS A 1 2.928 -1.502 -1.471 1.00 14.24 C ATOM 6 SG CYS A 1 1.860 -2.946 -1.163 1.00 5.24 S ATOM 0 H1 CYS A 1 2.135 0.127 0.787 1.00 32.13 H new ATOM 0 H2 CYS A 1 0.699 0.488 -0.045 1.00 32.13 H new ATOM 0 H3 CYS A 1 1.154 -1.129 0.203 1.00 32.13 H new ATOM 0 HA CYS A 1 2.992 0.629 -1.189 1.00 30.43 H new ATOM 0 HB2 CYS A 1 3.291 -1.544 -2.498 1.00 14.24 H new ATOM 0 HB3 CYS A 1 3.801 -1.564 -0.821 1.00 14.24 H new ATOM 11 N ILE A 2 0.835 1.394 -2.476 1.00 0.22 N ATOM 12 CA ILE A 2 -0.063 1.817 -3.543 1.00 41.42 C ATOM 13 C ILE A 2 -1.379 1.050 -3.491 1.00 33.41 C ATOM 14 O ILE A 2 -1.423 -0.148 -3.772 1.00 1.40 O ATOM 15 CB ILE A 2 0.579 1.621 -4.930 1.00 35.45 C ATOM 16 CG1 ILE A 2 1.923 2.347 -5.001 1.00 42.13 C ATOM 17 CG2 ILE A 2 -0.357 2.118 -6.021 1.00 71.34 C ATOM 18 CD1 ILE A 2 1.808 3.847 -4.846 1.00 45.42 C ATOM 0 H ILE A 2 1.061 2.124 -1.801 1.00 0.22 H new ATOM 0 HA ILE A 2 -0.258 2.878 -3.389 1.00 41.42 H new ATOM 0 HB ILE A 2 0.755 0.557 -5.086 1.00 35.45 H new ATOM 0 HG12 ILE A 2 2.578 1.958 -4.221 1.00 42.13 H new ATOM 0 HG13 ILE A 2 2.397 2.124 -5.957 1.00 42.13 H new ATOM 0 HG21 ILE A 2 0.110 1.973 -6.995 1.00 71.34 H new ATOM 0 HG22 ILE A 2 -1.292 1.560 -5.980 1.00 71.34 H new ATOM 0 HG23 ILE A 2 -0.561 3.178 -5.871 1.00 71.34 H new ATOM 0 HD11 ILE A 2 2.799 4.296 -4.907 1.00 45.42 H new ATOM 0 HD12 ILE A 2 1.179 4.248 -5.641 1.00 45.42 H new ATOM 0 HD13 ILE A 2 1.363 4.080 -3.879 1.00 45.42 H new ATOM 30 N ALA A 3 -2.451 1.748 -3.131 1.00 33.22 N ATOM 31 CA ALA A 3 -3.770 1.133 -3.046 1.00 11.04 C ATOM 32 C ALA A 3 -4.195 0.557 -4.392 1.00 15.10 C ATOM 33 O ALA A 3 -3.655 0.927 -5.435 1.00 74.32 O ATOM 34 CB ALA A 3 -4.794 2.146 -2.556 1.00 10.25 C ATOM 0 H ALA A 3 -2.432 2.740 -2.894 1.00 33.22 H new ATOM 0 HA ALA A 3 -3.716 0.313 -2.330 1.00 11.04 H new ATOM 0 HB1 ALA A 3 -5.774 1.673 -2.497 1.00 10.25 H new ATOM 0 HB2 ALA A 3 -4.505 2.507 -1.569 1.00 10.25 H new ATOM 0 HB3 ALA A 3 -4.837 2.985 -3.250 1.00 10.25 H new ATOM 40 N HIS A 4 -5.166 -0.351 -4.362 1.00 51.42 N ATOM 41 CA HIS A 4 -5.664 -0.978 -5.581 1.00 62.03 C ATOM 42 C HIS A 4 -6.014 0.074 -6.629 1.00 74.24 C ATOM 43 O HIS A 4 -6.863 0.935 -6.399 1.00 12.31 O ATOM 44 CB HIS A 4 -6.891 -1.837 -5.274 1.00 24.03 C ATOM 45 CG HIS A 4 -6.600 -3.306 -5.238 1.00 42.25 C ATOM 46 ND1 HIS A 4 -5.919 -3.914 -4.205 1.00 3.40 N ATOM 47 CD2 HIS A 4 -6.904 -4.290 -6.117 1.00 5.20 C ATOM 48 CE1 HIS A 4 -5.814 -5.208 -4.450 1.00 55.42 C ATOM 49 NE2 HIS A 4 -6.404 -5.462 -5.604 1.00 54.22 N ATOM 0 H HIS A 4 -5.623 -0.669 -3.507 1.00 51.42 H new ATOM 0 HA HIS A 4 -4.875 -1.615 -5.981 1.00 62.03 H new ATOM 0 HB2 HIS A 4 -7.306 -1.533 -4.313 1.00 24.03 H new ATOM 0 HB3 HIS A 4 -7.656 -1.645 -6.026 1.00 24.03 H new ATOM 0 HD2 HIS A 4 -7.440 -4.175 -7.048 1.00 5.20 H new ATOM 0 HE1 HIS A 4 -5.329 -5.934 -3.815 1.00 55.42 H new ATOM 0 HE2 HIS A 4 -6.477 -6.380 -6.043 1.00 54.22 H new ATOM 57 N TYR A 5 -5.355 -0.002 -7.780 1.00 73.42 N ATOM 58 CA TYR A 5 -5.595 0.945 -8.862 1.00 70.14 C ATOM 59 C TYR A 5 -5.277 2.370 -8.419 1.00 72.15 C ATOM 60 O TYR A 5 -5.943 3.321 -8.826 1.00 2.54 O ATOM 61 CB TYR A 5 -7.048 0.857 -9.333 1.00 1.24 C ATOM 62 CG TYR A 5 -7.585 -0.555 -9.378 1.00 74.32 C ATOM 63 CD1 TYR A 5 -6.810 -1.599 -9.869 1.00 51.21 C ATOM 64 CD2 TYR A 5 -8.868 -0.846 -8.932 1.00 33.55 C ATOM 65 CE1 TYR A 5 -7.297 -2.891 -9.913 1.00 50.14 C ATOM 66 CE2 TYR A 5 -9.363 -2.136 -8.971 1.00 1.33 C ATOM 67 CZ TYR A 5 -8.574 -3.154 -9.463 1.00 23.34 C ATOM 68 OH TYR A 5 -9.063 -4.440 -9.505 1.00 13.34 O ATOM 0 H TYR A 5 -4.650 -0.710 -7.988 1.00 73.42 H new ATOM 0 HA TYR A 5 -4.936 0.686 -9.690 1.00 70.14 H new ATOM 0 HB2 TYR A 5 -7.673 1.454 -8.669 1.00 1.24 H new ATOM 0 HB3 TYR A 5 -7.127 1.299 -10.326 1.00 1.24 H new ATOM 0 HD1 TYR A 5 -5.810 -1.397 -10.222 1.00 51.21 H new ATOM 0 HD2 TYR A 5 -9.490 -0.051 -8.548 1.00 33.55 H new ATOM 0 HE1 TYR A 5 -6.681 -3.691 -10.298 1.00 50.14 H new ATOM 0 HE2 TYR A 5 -10.362 -2.345 -8.618 1.00 1.33 H new ATOM 0 HH TYR A 5 -9.976 -4.454 -9.150 1.00 13.34 H new ATOM 78 N GLY A 6 -4.253 2.508 -7.583 1.00 0.21 N ATOM 79 CA GLY A 6 -3.863 3.819 -7.098 1.00 40.32 C ATOM 80 C GLY A 6 -2.733 4.424 -7.908 1.00 14.42 C ATOM 81 O GLY A 6 -2.062 3.728 -8.669 1.00 72.43 O ATOM 0 H GLY A 6 -3.686 1.735 -7.233 1.00 0.21 H new ATOM 0 HA2 GLY A 6 -4.725 4.485 -7.128 1.00 40.32 H new ATOM 0 HA3 GLY A 6 -3.557 3.741 -6.055 1.00 40.32 H new ATOM 85 N LYS A 7 -2.523 5.726 -7.746 1.00 2.33 N ATOM 86 CA LYS A 7 -1.467 6.427 -8.467 1.00 72.24 C ATOM 87 C LYS A 7 -0.091 6.016 -7.953 1.00 72.31 C ATOM 88 O LYS A 7 0.060 5.631 -6.793 1.00 52.20 O ATOM 89 CB LYS A 7 -1.644 7.941 -8.329 1.00 20.55 C ATOM 90 CG LYS A 7 -1.780 8.662 -9.658 1.00 71.44 C ATOM 91 CD LYS A 7 -0.520 9.436 -10.004 1.00 44.33 C ATOM 92 CE LYS A 7 -0.286 10.583 -9.033 1.00 53.52 C ATOM 93 NZ LYS A 7 0.365 11.747 -9.696 1.00 1.24 N ATOM 0 H LYS A 7 -3.071 6.318 -7.121 1.00 2.33 H new ATOM 0 HA LYS A 7 -1.538 6.154 -9.520 1.00 72.24 H new ATOM 0 HB2 LYS A 7 -2.529 8.141 -7.725 1.00 20.55 H new ATOM 0 HB3 LYS A 7 -0.790 8.350 -7.789 1.00 20.55 H new ATOM 0 HG2 LYS A 7 -1.991 7.939 -10.445 1.00 71.44 H new ATOM 0 HG3 LYS A 7 -2.628 9.345 -9.617 1.00 71.44 H new ATOM 0 HD2 LYS A 7 0.338 8.763 -9.988 1.00 44.33 H new ATOM 0 HD3 LYS A 7 -0.599 9.827 -11.018 1.00 44.33 H new ATOM 0 HE2 LYS A 7 -1.238 10.895 -8.604 1.00 53.52 H new ATOM 0 HE3 LYS A 7 0.338 10.239 -8.208 1.00 53.52 H new ATOM 0 HZ1 LYS A 7 0.507 12.507 -9.001 1.00 1.24 H new ATOM 0 HZ2 LYS A 7 1.285 11.456 -10.084 1.00 1.24 H new ATOM 0 HZ3 LYS A 7 -0.242 12.092 -10.467 1.00 1.24 H new ATOM 107 N CYS A 8 0.910 6.101 -8.823 1.00 20.35 N ATOM 108 CA CYS A 8 2.274 5.739 -8.457 1.00 20.24 C ATOM 109 C CYS A 8 3.205 6.943 -8.569 1.00 31.34 C ATOM 110 O CYS A 8 2.990 7.832 -9.392 1.00 14.41 O ATOM 111 CB CYS A 8 2.780 4.604 -9.350 1.00 10.24 C ATOM 112 SG CYS A 8 3.251 3.097 -8.442 1.00 24.05 S ATOM 0 H CYS A 8 0.802 6.418 -9.787 1.00 20.35 H new ATOM 0 HA CYS A 8 2.268 5.402 -7.421 1.00 20.24 H new ATOM 0 HB2 CYS A 8 2.005 4.352 -10.073 1.00 10.24 H new ATOM 0 HB3 CYS A 8 3.641 4.958 -9.916 1.00 10.24 H new ATOM 117 N ASP A 9 4.239 6.963 -7.736 1.00 24.05 N ATOM 118 CA ASP A 9 5.204 8.056 -7.741 1.00 44.32 C ATOM 119 C ASP A 9 6.131 7.957 -8.949 1.00 53.23 C ATOM 120 O ASP A 9 6.540 8.970 -9.515 1.00 72.14 O ATOM 121 CB ASP A 9 6.026 8.047 -6.451 1.00 72.30 C ATOM 122 CG ASP A 9 5.155 8.083 -5.210 1.00 43.23 C ATOM 123 OD1 ASP A 9 3.956 8.409 -5.337 1.00 25.54 O ATOM 124 OD2 ASP A 9 5.673 7.787 -4.113 1.00 1.21 O ATOM 0 H ASP A 9 4.431 6.234 -7.048 1.00 24.05 H new ATOM 0 HA ASP A 9 4.652 8.994 -7.804 1.00 44.32 H new ATOM 0 HB2 ASP A 9 6.650 7.154 -6.428 1.00 72.30 H new ATOM 0 HB3 ASP A 9 6.697 8.906 -6.445 1.00 72.30 H new ATOM 129 N GLY A 10 6.459 6.729 -9.338 1.00 73.32 N ATOM 130 CA GLY A 10 7.335 6.520 -10.476 1.00 23.13 C ATOM 131 C GLY A 10 8.593 5.760 -10.106 1.00 65.52 C ATOM 132 O GLY A 10 8.771 4.608 -10.506 1.00 52.51 O ATOM 0 H GLY A 10 6.134 5.875 -8.885 1.00 73.32 H new ATOM 0 HA2 GLY A 10 6.797 5.972 -11.249 1.00 23.13 H new ATOM 0 HA3 GLY A 10 7.609 7.485 -10.902 1.00 23.13 H new ATOM 136 N ILE A 11 9.469 6.404 -9.343 1.00 25.23 N ATOM 137 CA ILE A 11 10.718 5.781 -8.920 1.00 74.43 C ATOM 138 C ILE A 11 10.454 4.504 -8.129 1.00 3.13 C ATOM 139 O ILE A 11 11.292 3.603 -8.089 1.00 22.41 O ATOM 140 CB ILE A 11 11.563 6.739 -8.061 1.00 12.12 C ATOM 141 CG1 ILE A 11 13.037 6.654 -8.462 1.00 72.51 C ATOM 142 CG2 ILE A 11 11.391 6.417 -6.584 1.00 11.32 C ATOM 143 CD1 ILE A 11 13.605 5.254 -8.381 1.00 72.14 C ATOM 0 H ILE A 11 9.337 7.357 -9.005 1.00 25.23 H new ATOM 0 HA ILE A 11 11.272 5.536 -9.826 1.00 74.43 H new ATOM 0 HB ILE A 11 11.218 7.758 -8.234 1.00 12.12 H new ATOM 0 HG12 ILE A 11 13.150 7.025 -9.481 1.00 72.51 H new ATOM 0 HG13 ILE A 11 13.619 7.312 -7.817 1.00 72.51 H new ATOM 0 HG21 ILE A 11 11.995 7.103 -5.989 1.00 11.32 H new ATOM 0 HG22 ILE A 11 10.342 6.524 -6.308 1.00 11.32 H new ATOM 0 HG23 ILE A 11 11.713 5.393 -6.395 1.00 11.32 H new ATOM 0 HD11 ILE A 11 14.653 5.269 -8.679 1.00 72.14 H new ATOM 0 HD12 ILE A 11 13.524 4.887 -7.358 1.00 72.14 H new ATOM 0 HD13 ILE A 11 13.047 4.596 -9.048 1.00 72.14 H new ATOM 155 N ILE A 12 9.285 4.434 -7.502 1.00 31.22 N ATOM 156 CA ILE A 12 8.910 3.266 -6.714 1.00 1.31 C ATOM 157 C ILE A 12 8.041 2.312 -7.525 1.00 71.52 C ATOM 158 O ILE A 12 6.821 2.459 -7.577 1.00 53.33 O ATOM 159 CB ILE A 12 8.154 3.670 -5.434 1.00 74.25 C ATOM 160 CG1 ILE A 12 8.993 4.644 -4.605 1.00 62.50 C ATOM 161 CG2 ILE A 12 7.801 2.436 -4.617 1.00 12.55 C ATOM 162 CD1 ILE A 12 8.331 5.988 -4.398 1.00 32.42 C ATOM 0 H ILE A 12 8.581 5.172 -7.524 1.00 31.22 H new ATOM 0 HA ILE A 12 9.836 2.762 -6.436 1.00 1.31 H new ATOM 0 HB ILE A 12 7.228 4.171 -5.718 1.00 74.25 H new ATOM 0 HG12 ILE A 12 9.200 4.196 -3.633 1.00 62.50 H new ATOM 0 HG13 ILE A 12 9.954 4.793 -5.098 1.00 62.50 H new ATOM 0 HG21 ILE A 12 7.267 2.737 -3.716 1.00 12.55 H new ATOM 0 HG22 ILE A 12 7.168 1.776 -5.210 1.00 12.55 H new ATOM 0 HG23 ILE A 12 8.714 1.910 -4.339 1.00 12.55 H new ATOM 0 HD11 ILE A 12 8.983 6.627 -3.802 1.00 32.42 H new ATOM 0 HD12 ILE A 12 8.149 6.457 -5.365 1.00 32.42 H new ATOM 0 HD13 ILE A 12 7.383 5.850 -3.878 1.00 32.42 H new ATOM 174 N ASN A 13 8.678 1.331 -8.156 1.00 25.52 N ATOM 175 CA ASN A 13 7.963 0.350 -8.964 1.00 63.30 C ATOM 176 C ASN A 13 7.508 -0.830 -8.111 1.00 21.42 C ATOM 177 O ASN A 13 7.041 -1.842 -8.633 1.00 13.00 O ATOM 178 CB ASN A 13 8.852 -0.146 -10.107 1.00 12.41 C ATOM 179 CG ASN A 13 9.207 0.959 -11.084 1.00 32.24 C ATOM 180 OD1 ASN A 13 10.068 1.874 -10.654 1.00 24.44 O flip ATOM 181 ND2 ASN A 13 8.712 0.989 -12.211 1.00 62.23 N flip ATOM 0 H ASN A 13 9.688 1.194 -8.123 1.00 25.52 H new ATOM 0 HA ASN A 13 7.081 0.835 -9.382 1.00 63.30 H new ATOM 0 HB2 ASN A 13 9.767 -0.570 -9.694 1.00 12.41 H new ATOM 0 HB3 ASN A 13 8.341 -0.948 -10.640 1.00 12.41 H new ATOM 0 HD21 ASN A 13 8.054 0.264 -12.499 1.00 62.23 H new ATOM 0 HD22 ASN A 13 8.960 1.739 -12.857 1.00 62.23 H new ATOM 188 N GLN A 14 7.648 -0.692 -6.796 1.00 51.13 N ATOM 189 CA GLN A 14 7.251 -1.747 -5.871 1.00 41.31 C ATOM 190 C GLN A 14 5.745 -1.723 -5.632 1.00 70.03 C ATOM 191 O GLN A 14 5.284 -1.381 -4.543 1.00 33.11 O ATOM 192 CB GLN A 14 7.993 -1.594 -4.542 1.00 14.20 C ATOM 193 CG GLN A 14 9.439 -2.059 -4.595 1.00 71.02 C ATOM 194 CD GLN A 14 10.387 -0.966 -5.048 1.00 61.55 C ATOM 195 OE1 GLN A 14 10.610 0.013 -4.336 1.00 53.14 O ATOM 196 NE2 GLN A 14 10.952 -1.129 -6.239 1.00 40.02 N ATOM 0 H GLN A 14 8.033 0.139 -6.348 1.00 51.13 H new ATOM 0 HA GLN A 14 7.514 -2.706 -6.318 1.00 41.31 H new ATOM 0 HB2 GLN A 14 7.968 -0.547 -4.240 1.00 14.20 H new ATOM 0 HB3 GLN A 14 7.466 -2.160 -3.774 1.00 14.20 H new ATOM 0 HG2 GLN A 14 9.740 -2.410 -3.608 1.00 71.02 H new ATOM 0 HG3 GLN A 14 9.519 -2.908 -5.273 1.00 71.02 H new ATOM 0 HE21 GLN A 14 10.738 -1.956 -6.796 1.00 40.02 H new ATOM 0 HE22 GLN A 14 11.600 -0.427 -6.597 1.00 40.02 H new ATOM 205 N CYS A 15 4.983 -2.088 -6.658 1.00 34.15 N ATOM 206 CA CYS A 15 3.528 -2.108 -6.560 1.00 61.35 C ATOM 207 C CYS A 15 3.018 -3.528 -6.329 1.00 0.22 C ATOM 208 O CYS A 15 2.994 -4.348 -7.247 1.00 25.55 O ATOM 209 CB CYS A 15 2.903 -1.531 -7.832 1.00 61.32 C ATOM 210 SG CYS A 15 1.103 -1.275 -7.726 1.00 34.42 S ATOM 0 H CYS A 15 5.349 -2.374 -7.566 1.00 34.15 H new ATOM 0 HA CYS A 15 3.237 -1.493 -5.708 1.00 61.35 H new ATOM 0 HB2 CYS A 15 3.382 -0.579 -8.059 1.00 61.32 H new ATOM 0 HB3 CYS A 15 3.115 -2.201 -8.665 1.00 61.32 H new ATOM 215 N CYS A 16 2.610 -3.810 -5.096 1.00 62.00 N ATOM 216 CA CYS A 16 2.101 -5.129 -4.742 1.00 34.21 C ATOM 217 C CYS A 16 0.958 -5.537 -5.667 1.00 72.22 C ATOM 218 O CYS A 16 1.072 -6.501 -6.425 1.00 5.13 O ATOM 219 CB CYS A 16 1.624 -5.141 -3.288 1.00 74.32 C ATOM 220 SG CYS A 16 2.864 -4.546 -2.094 1.00 34.32 S ATOM 0 H CYS A 16 2.622 -3.142 -4.325 1.00 62.00 H new ATOM 0 HA CYS A 16 2.913 -5.847 -4.857 1.00 34.21 H new ATOM 0 HB2 CYS A 16 0.730 -4.523 -3.205 1.00 74.32 H new ATOM 0 HB3 CYS A 16 1.335 -6.157 -3.020 1.00 74.32 H new ATOM 225 N ASP A 17 -0.143 -4.797 -5.600 1.00 33.22 N ATOM 226 CA ASP A 17 -1.307 -5.080 -6.432 1.00 20.31 C ATOM 227 C ASP A 17 -1.795 -3.816 -7.132 1.00 13.34 C ATOM 228 O ASP A 17 -1.470 -2.695 -6.740 1.00 0.24 O ATOM 229 CB ASP A 17 -2.433 -5.677 -5.586 1.00 3.13 C ATOM 230 CG ASP A 17 -2.433 -7.193 -5.608 1.00 41.24 C ATOM 231 OD1 ASP A 17 -3.042 -7.773 -6.532 1.00 44.32 O ATOM 232 OD2 ASP A 17 -1.824 -7.799 -4.703 1.00 24.31 O ATOM 0 H ASP A 17 -0.254 -3.996 -4.978 1.00 33.22 H new ATOM 0 HA ASP A 17 -1.012 -5.803 -7.192 1.00 20.31 H new ATOM 0 HB2 ASP A 17 -2.333 -5.332 -4.557 1.00 3.13 H new ATOM 0 HB3 ASP A 17 -3.392 -5.311 -5.953 1.00 3.13 H new ATOM 237 N PRO A 18 -2.594 -3.998 -8.193 1.00 54.54 N ATOM 238 CA PRO A 18 -2.988 -5.327 -8.670 1.00 1.14 C ATOM 239 C PRO A 18 -1.823 -6.088 -9.293 1.00 3.21 C ATOM 240 O PRO A 18 -1.575 -7.246 -8.957 1.00 2.22 O ATOM 241 CB PRO A 18 -4.055 -5.024 -9.725 1.00 24.31 C ATOM 242 CG PRO A 18 -3.738 -3.648 -10.200 1.00 21.31 C ATOM 243 CD PRO A 18 -3.175 -2.919 -9.011 1.00 62.33 C ATOM 0 HA PRO A 18 -3.341 -5.963 -7.858 1.00 1.14 H new ATOM 0 HB2 PRO A 18 -4.018 -5.743 -10.543 1.00 24.31 H new ATOM 0 HB3 PRO A 18 -5.058 -5.075 -9.300 1.00 24.31 H new ATOM 0 HG2 PRO A 18 -3.019 -3.674 -11.019 1.00 21.31 H new ATOM 0 HG3 PRO A 18 -4.631 -3.150 -10.576 1.00 21.31 H new ATOM 0 HD2 PRO A 18 -2.422 -2.189 -9.307 1.00 62.33 H new ATOM 0 HD3 PRO A 18 -3.949 -2.376 -8.469 1.00 62.33 H new ATOM 251 N TRP A 19 -1.111 -5.430 -10.201 1.00 31.00 N ATOM 252 CA TRP A 19 0.029 -6.045 -10.871 1.00 20.51 C ATOM 253 C TRP A 19 1.268 -5.163 -10.758 1.00 74.54 C ATOM 254 O TRP A 19 2.016 -5.248 -9.784 1.00 32.15 O ATOM 255 CB TRP A 19 -0.297 -6.304 -12.343 1.00 5.51 C ATOM 256 CG TRP A 19 -1.350 -7.351 -12.544 1.00 3.14 C ATOM 257 CD1 TRP A 19 -2.686 -7.143 -12.733 1.00 72.52 C ATOM 258 CD2 TRP A 19 -1.154 -8.769 -12.573 1.00 4.25 C ATOM 259 NE1 TRP A 19 -3.333 -8.347 -12.878 1.00 62.22 N ATOM 260 CE2 TRP A 19 -2.415 -9.360 -12.784 1.00 42.55 C ATOM 261 CE3 TRP A 19 -0.036 -9.597 -12.442 1.00 45.22 C ATOM 262 CZ2 TRP A 19 -2.586 -10.739 -12.867 1.00 41.22 C ATOM 263 CZ3 TRP A 19 -0.207 -10.966 -12.524 1.00 51.52 C ATOM 264 CH2 TRP A 19 -1.474 -11.526 -12.736 1.00 10.41 C ATOM 0 H TRP A 19 -1.303 -4.471 -10.490 1.00 31.00 H new ATOM 0 HA TRP A 19 0.238 -6.996 -10.380 1.00 20.51 H new ATOM 0 HB2 TRP A 19 -0.628 -5.373 -12.803 1.00 5.51 H new ATOM 0 HB3 TRP A 19 0.612 -6.610 -12.861 1.00 5.51 H new ATOM 0 HD1 TRP A 19 -3.164 -6.175 -12.764 1.00 72.52 H new ATOM 0 HE1 TRP A 19 -4.334 -8.467 -13.031 1.00 62.22 H new ATOM 0 HE3 TRP A 19 0.945 -9.175 -12.280 1.00 45.22 H new ATOM 0 HZ2 TRP A 19 -3.562 -11.173 -13.029 1.00 41.22 H new ATOM 0 HZ3 TRP A 19 0.650 -11.615 -12.423 1.00 51.52 H new ATOM 0 HH2 TRP A 19 -1.575 -12.600 -12.797 1.00 10.41 H new ATOM 275 N LEU A 20 1.479 -4.317 -11.760 1.00 70.44 N ATOM 276 CA LEU A 20 2.628 -3.419 -11.773 1.00 40.35 C ATOM 277 C LEU A 20 2.200 -1.993 -12.106 1.00 3.22 C ATOM 278 O LEU A 20 1.127 -1.770 -12.667 1.00 44.14 O ATOM 279 CB LEU A 20 3.666 -3.901 -12.788 1.00 24.33 C ATOM 280 CG LEU A 20 3.113 -4.488 -14.087 1.00 44.42 C ATOM 281 CD1 LEU A 20 2.358 -3.427 -14.872 1.00 52.24 C ATOM 282 CD2 LEU A 20 4.237 -5.076 -14.927 1.00 63.34 C ATOM 0 H LEU A 20 0.870 -4.234 -12.574 1.00 70.44 H new ATOM 0 HA LEU A 20 3.073 -3.423 -10.778 1.00 40.35 H new ATOM 0 HB2 LEU A 20 4.315 -3.062 -13.039 1.00 24.33 H new ATOM 0 HB3 LEU A 20 4.290 -4.655 -12.309 1.00 24.33 H new ATOM 0 HG LEU A 20 2.418 -5.289 -13.835 1.00 44.42 H new ATOM 0 HD11 LEU A 20 1.971 -3.862 -15.793 1.00 52.24 H new ATOM 0 HD12 LEU A 20 1.529 -3.052 -14.272 1.00 52.24 H new ATOM 0 HD13 LEU A 20 3.032 -2.605 -15.114 1.00 52.24 H new ATOM 0 HD21 LEU A 20 3.825 -5.489 -15.848 1.00 63.34 H new ATOM 0 HD22 LEU A 20 4.957 -4.294 -15.170 1.00 63.34 H new ATOM 0 HD23 LEU A 20 4.736 -5.866 -14.366 1.00 63.34 H new ATOM 294 N CYS A 21 3.047 -1.030 -11.757 1.00 63.11 N ATOM 295 CA CYS A 21 2.759 0.375 -12.019 1.00 60.34 C ATOM 296 C CYS A 21 3.267 0.786 -13.398 1.00 43.12 C ATOM 297 O CYS A 21 4.440 0.596 -13.723 1.00 1.34 O ATOM 298 CB CYS A 21 3.397 1.257 -10.944 1.00 53.25 C ATOM 299 SG CYS A 21 2.309 1.603 -9.524 1.00 61.45 S ATOM 0 H CYS A 21 3.939 -1.197 -11.292 1.00 63.11 H new ATOM 0 HA CYS A 21 1.678 0.509 -11.995 1.00 60.34 H new ATOM 0 HB2 CYS A 21 4.304 0.773 -10.583 1.00 53.25 H new ATOM 0 HB3 CYS A 21 3.698 2.202 -11.396 1.00 53.25 H new ATOM 304 N THR A 22 2.376 1.351 -14.207 1.00 2.30 N ATOM 305 CA THR A 22 2.733 1.789 -15.551 1.00 20.14 C ATOM 306 C THR A 22 1.956 3.039 -15.946 1.00 52.21 C ATOM 307 O THR A 22 0.750 3.146 -15.724 1.00 75.20 O ATOM 308 CB THR A 22 2.468 0.684 -16.590 1.00 65.52 C ATOM 309 OG1 THR A 22 3.244 -0.479 -16.277 1.00 74.11 O ATOM 310 CG2 THR A 22 2.811 1.166 -17.992 1.00 24.53 C ATOM 0 H THR A 22 1.402 1.516 -13.955 1.00 2.30 H new ATOM 0 HA THR A 22 3.799 2.016 -15.537 1.00 20.14 H new ATOM 0 HB THR A 22 1.408 0.433 -16.558 1.00 65.52 H new ATOM 0 HG1 THR A 22 3.069 -1.178 -16.941 1.00 74.11 H new ATOM 0 HG21 THR A 22 2.616 0.368 -18.709 1.00 24.53 H new ATOM 0 HG22 THR A 22 2.199 2.033 -18.238 1.00 24.53 H new ATOM 0 HG23 THR A 22 3.865 1.442 -18.034 1.00 24.53 H new ATOM 318 N PRO A 23 2.660 4.009 -16.547 1.00 45.51 N ATOM 319 CA PRO A 23 4.097 3.894 -16.816 1.00 52.11 C ATOM 320 C PRO A 23 4.931 3.943 -15.541 1.00 2.23 C ATOM 321 O PRO A 23 4.432 4.239 -14.455 1.00 3.42 O ATOM 322 CB PRO A 23 4.392 5.112 -17.695 1.00 60.35 C ATOM 323 CG PRO A 23 3.335 6.100 -17.341 1.00 72.25 C ATOM 324 CD PRO A 23 2.109 5.294 -17.010 1.00 2.11 C ATOM 0 HA PRO A 23 4.349 2.942 -17.284 1.00 52.11 H new ATOM 0 HB2 PRO A 23 5.388 5.510 -17.499 1.00 60.35 H new ATOM 0 HB3 PRO A 23 4.355 4.855 -18.754 1.00 60.35 H new ATOM 0 HG2 PRO A 23 3.641 6.712 -16.492 1.00 72.25 H new ATOM 0 HG3 PRO A 23 3.143 6.780 -18.171 1.00 72.25 H new ATOM 0 HD2 PRO A 23 1.508 5.775 -16.238 1.00 2.11 H new ATOM 0 HD3 PRO A 23 1.466 5.165 -17.880 1.00 2.11 H new ATOM 332 N PRO A 24 6.233 3.647 -15.672 1.00 73.13 N ATOM 333 CA PRO A 24 7.164 3.652 -14.540 1.00 60.42 C ATOM 334 C PRO A 24 7.436 5.059 -14.020 1.00 25.34 C ATOM 335 O PRO A 24 8.084 5.234 -12.987 1.00 30.21 O ATOM 336 CB PRO A 24 8.440 3.043 -15.128 1.00 34.53 C ATOM 337 CG PRO A 24 8.358 3.327 -16.588 1.00 14.13 C ATOM 338 CD PRO A 24 6.896 3.285 -16.936 1.00 75.14 C ATOM 0 HA PRO A 24 6.769 3.104 -13.684 1.00 60.42 H new ATOM 0 HB2 PRO A 24 9.331 3.490 -14.687 1.00 34.53 H new ATOM 0 HB3 PRO A 24 8.492 1.971 -14.936 1.00 34.53 H new ATOM 0 HG2 PRO A 24 8.787 4.302 -16.821 1.00 14.13 H new ATOM 0 HG3 PRO A 24 8.917 2.588 -17.161 1.00 14.13 H new ATOM 0 HD2 PRO A 24 6.652 3.988 -17.733 1.00 75.14 H new ATOM 0 HD3 PRO A 24 6.593 2.296 -17.280 1.00 75.14 H new ATOM 346 N ILE A 25 6.938 6.058 -14.740 1.00 24.20 N ATOM 347 CA ILE A 25 7.127 7.449 -14.349 1.00 3.21 C ATOM 348 C ILE A 25 5.956 7.949 -13.510 1.00 74.44 C ATOM 349 O ILE A 25 6.133 8.374 -12.368 1.00 62.35 O ATOM 350 CB ILE A 25 7.290 8.362 -15.578 1.00 43.43 C ATOM 351 CG1 ILE A 25 8.276 7.745 -16.573 1.00 34.24 C ATOM 352 CG2 ILE A 25 7.757 9.746 -15.152 1.00 51.30 C ATOM 353 CD1 ILE A 25 8.470 8.573 -17.824 1.00 23.54 C ATOM 0 H ILE A 25 6.400 5.930 -15.597 1.00 24.20 H new ATOM 0 HA ILE A 25 8.039 7.488 -13.754 1.00 3.21 H new ATOM 0 HB ILE A 25 6.322 8.461 -16.069 1.00 43.43 H new ATOM 0 HG12 ILE A 25 9.240 7.612 -16.082 1.00 34.24 H new ATOM 0 HG13 ILE A 25 7.923 6.753 -16.855 1.00 34.24 H new ATOM 0 HG21 ILE A 25 7.868 10.380 -16.032 1.00 51.30 H new ATOM 0 HG22 ILE A 25 7.022 10.186 -14.478 1.00 51.30 H new ATOM 0 HG23 ILE A 25 8.716 9.665 -14.641 1.00 51.30 H new ATOM 0 HD11 ILE A 25 9.181 8.075 -18.483 1.00 23.54 H new ATOM 0 HD12 ILE A 25 7.515 8.684 -18.338 1.00 23.54 H new ATOM 0 HD13 ILE A 25 8.853 9.557 -17.553 1.00 23.54 H new ATOM 365 N ILE A 26 4.758 7.892 -14.084 1.00 44.41 N ATOM 366 CA ILE A 26 3.557 8.336 -13.388 1.00 51.23 C ATOM 367 C ILE A 26 2.300 7.801 -14.066 1.00 10.12 C ATOM 368 O ILE A 26 2.140 7.915 -15.280 1.00 42.32 O ATOM 369 CB ILE A 26 3.478 9.873 -13.325 1.00 40.04 C ATOM 370 CG1 ILE A 26 4.291 10.494 -14.463 1.00 5.23 C ATOM 371 CG2 ILE A 26 3.974 10.374 -11.977 1.00 52.12 C ATOM 372 CD1 ILE A 26 3.784 10.126 -15.839 1.00 43.05 C ATOM 0 H ILE A 26 4.594 7.543 -15.028 1.00 44.41 H new ATOM 0 HA ILE A 26 3.616 7.942 -12.373 1.00 51.23 H new ATOM 0 HB ILE A 26 2.437 10.174 -13.441 1.00 40.04 H new ATOM 0 HG12 ILE A 26 4.278 11.579 -14.358 1.00 5.23 H new ATOM 0 HG13 ILE A 26 5.330 10.178 -14.371 1.00 5.23 H new ATOM 0 HG21 ILE A 26 3.912 11.462 -11.948 1.00 52.12 H new ATOM 0 HG22 ILE A 26 3.356 9.954 -11.183 1.00 52.12 H new ATOM 0 HG23 ILE A 26 5.009 10.066 -11.833 1.00 52.12 H new ATOM 0 HD11 ILE A 26 4.408 10.601 -16.596 1.00 43.05 H new ATOM 0 HD12 ILE A 26 3.823 9.044 -15.964 1.00 43.05 H new ATOM 0 HD13 ILE A 26 2.755 10.467 -15.951 1.00 43.05 H new ATOM 384 N GLY A 27 1.408 7.217 -13.271 1.00 3.34 N ATOM 385 CA GLY A 27 0.176 6.675 -13.811 1.00 34.41 C ATOM 386 C GLY A 27 -0.631 5.921 -12.772 1.00 3.12 C ATOM 387 O GLY A 27 -0.733 6.352 -11.623 1.00 33.10 O ATOM 0 H GLY A 27 1.517 7.110 -12.263 1.00 3.34 H new ATOM 0 HA2 GLY A 27 -0.428 7.487 -14.216 1.00 34.41 H new ATOM 0 HA3 GLY A 27 0.409 6.007 -14.640 1.00 34.41 H new ATOM 391 N PHE A 28 -1.206 4.793 -13.175 1.00 51.32 N ATOM 392 CA PHE A 28 -2.010 3.979 -12.271 1.00 51.31 C ATOM 393 C PHE A 28 -1.594 2.513 -12.344 1.00 74.15 C ATOM 394 O PHE A 28 -1.300 1.992 -13.421 1.00 1.22 O ATOM 395 CB PHE A 28 -3.496 4.118 -12.611 1.00 24.42 C ATOM 396 CG PHE A 28 -4.015 5.520 -12.468 1.00 70.44 C ATOM 397 CD1 PHE A 28 -4.236 6.067 -11.215 1.00 33.42 C ATOM 398 CD2 PHE A 28 -4.283 6.290 -13.588 1.00 43.53 C ATOM 399 CE1 PHE A 28 -4.714 7.357 -11.080 1.00 61.31 C ATOM 400 CE2 PHE A 28 -4.760 7.581 -13.460 1.00 0.12 C ATOM 401 CZ PHE A 28 -4.977 8.114 -12.204 1.00 51.53 C ATOM 0 H PHE A 28 -1.130 4.422 -14.122 1.00 51.32 H new ATOM 0 HA PHE A 28 -1.842 4.335 -11.255 1.00 51.31 H new ATOM 0 HB2 PHE A 28 -3.659 3.781 -13.635 1.00 24.42 H new ATOM 0 HB3 PHE A 28 -4.072 3.458 -11.963 1.00 24.42 H new ATOM 0 HD1 PHE A 28 -4.032 5.479 -10.333 1.00 33.42 H new ATOM 0 HD2 PHE A 28 -4.117 5.877 -14.572 1.00 43.53 H new ATOM 0 HE1 PHE A 28 -4.881 7.772 -10.097 1.00 61.31 H new ATOM 0 HE2 PHE A 28 -4.963 8.172 -14.341 1.00 0.12 H new ATOM 0 HZ PHE A 28 -5.352 9.122 -12.102 1.00 51.53 H new ATOM 411 N CYS A 29 -1.572 1.852 -11.192 1.00 13.12 N ATOM 412 CA CYS A 29 -1.192 0.446 -11.123 1.00 11.41 C ATOM 413 C CYS A 29 -2.316 -0.447 -11.640 1.00 62.12 C ATOM 414 O CYS A 29 -3.464 -0.332 -11.209 1.00 21.32 O ATOM 415 CB CYS A 29 -0.841 0.061 -9.684 1.00 42.44 C ATOM 416 SG CYS A 29 0.282 -1.367 -9.550 1.00 42.30 S ATOM 0 H CYS A 29 -1.813 2.268 -10.292 1.00 13.12 H new ATOM 0 HA CYS A 29 -0.316 0.301 -11.755 1.00 11.41 H new ATOM 0 HB2 CYS A 29 -0.382 0.918 -9.191 1.00 42.44 H new ATOM 0 HB3 CYS A 29 -1.761 -0.162 -9.144 1.00 42.44 H new ATOM 421 N LEU A 30 -1.977 -1.337 -12.567 1.00 14.04 N ATOM 422 CA LEU A 30 -2.957 -2.251 -13.143 1.00 71.24 C ATOM 423 C LEU A 30 -2.348 -3.631 -13.368 1.00 22.41 C ATOM 424 O LEU A 30 -1.582 -3.837 -14.309 1.00 62.31 O ATOM 425 CB LEU A 30 -3.487 -1.694 -14.466 1.00 13.04 C ATOM 426 CG LEU A 30 -3.159 -0.229 -14.756 1.00 70.24 C ATOM 427 CD1 LEU A 30 -1.764 -0.102 -15.347 1.00 65.14 C ATOM 428 CD2 LEU A 30 -4.194 0.373 -15.695 1.00 15.32 C ATOM 0 H LEU A 30 -1.032 -1.445 -12.935 1.00 14.04 H new ATOM 0 HA LEU A 30 -3.784 -2.349 -12.439 1.00 71.24 H new ATOM 0 HB2 LEU A 30 -3.090 -2.302 -15.279 1.00 13.04 H new ATOM 0 HB3 LEU A 30 -4.570 -1.813 -14.479 1.00 13.04 H new ATOM 0 HG LEU A 30 -3.185 0.323 -13.816 1.00 70.24 H new ATOM 0 HD11 LEU A 30 -1.548 0.947 -15.547 1.00 65.14 H new ATOM 0 HD12 LEU A 30 -1.033 -0.495 -14.641 1.00 65.14 H new ATOM 0 HD13 LEU A 30 -1.710 -0.667 -16.277 1.00 65.14 H new ATOM 0 HD21 LEU A 30 -3.945 1.416 -15.891 1.00 15.32 H new ATOM 0 HD22 LEU A 30 -4.199 -0.181 -16.634 1.00 15.32 H new ATOM 0 HD23 LEU A 30 -5.180 0.316 -15.234 1.00 15.32 H new