USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 173 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 140:sc= 0.489 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0582 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -0.099 K(o=-0.099,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 3 -6.704 -11.129 -2.295 1.00 4.04 N ATOM 40 CA ALA A 3 -6.604 -9.830 -2.949 1.00 3.43 C ATOM 41 C ALA A 3 -7.692 -8.885 -2.454 1.00 3.08 C ATOM 42 O ALA A 3 -8.265 -8.119 -3.230 1.00 3.14 O ATOM 43 CB ALA A 3 -6.687 -9.991 -4.460 1.00 3.37 C ATOM 0 HA ALA A 3 -5.637 -9.395 -2.696 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -6.611 -9.013 -4.935 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -5.870 -10.626 -4.804 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -7.639 -10.450 -4.725 1.00 3.37 H new ATOM 49 N TRP A 4 -7.973 -8.945 -1.157 1.00 3.05 N ATOM 50 CA TRP A 4 -8.993 -8.096 -0.553 1.00 2.95 C ATOM 51 C TRP A 4 -8.587 -6.627 -0.611 1.00 2.18 C ATOM 52 O TRP A 4 -9.425 -5.749 -0.817 1.00 2.12 O ATOM 53 CB TRP A 4 -9.235 -8.512 0.899 1.00 3.69 C ATOM 54 CG TRP A 4 -10.639 -8.962 1.164 1.00 4.16 C ATOM 55 CD1 TRP A 4 -11.046 -10.223 1.492 1.00 4.88 C ATOM 56 CD2 TRP A 4 -11.821 -8.155 1.123 1.00 4.39 C ATOM 57 NE1 TRP A 4 -12.410 -10.250 1.657 1.00 5.49 N ATOM 58 CE2 TRP A 4 -12.909 -8.993 1.436 1.00 5.30 C ATOM 59 CE3 TRP A 4 -12.067 -6.806 0.852 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -14.220 -8.525 1.486 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -13.369 -6.343 0.902 1.00 5.05 C ATOM 62 CH2 TRP A 4 -14.430 -7.200 1.217 1.00 5.96 C ATOM 0 H TRP A 4 -7.508 -9.574 -0.503 1.00 3.05 H new ATOM 0 HA TRP A 4 -9.915 -8.220 -1.121 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -8.548 -9.318 1.157 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -9.001 -7.672 1.553 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -10.392 -11.075 1.605 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -12.961 -11.072 1.904 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -11.255 -6.137 0.608 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -15.041 -9.184 1.728 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -13.571 -5.302 0.694 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -15.436 -6.807 1.248 1.00 5.96 H new ATOM 73 N CYS A 5 -7.298 -6.367 -0.425 1.00 1.69 N ATOM 74 CA CYS A 5 -6.781 -5.003 -0.453 1.00 1.14 C ATOM 75 C CYS A 5 -7.071 -4.335 -1.793 1.00 0.86 C ATOM 76 O CYS A 5 -7.275 -3.123 -1.864 1.00 0.68 O ATOM 77 CB CYS A 5 -5.277 -4.997 -0.180 1.00 1.09 C ATOM 78 SG CYS A 5 -4.324 -6.179 -1.187 1.00 1.14 S ATOM 0 H CYS A 5 -6.591 -7.082 -0.253 1.00 1.69 H new ATOM 0 HA CYS A 5 -7.286 -4.436 0.329 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -4.892 -3.993 -0.359 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -5.111 -5.220 0.874 1.00 1.09 H new ATOM 83 N TRP A 6 -7.090 -5.135 -2.853 1.00 0.95 N ATOM 84 CA TRP A 6 -7.358 -4.621 -4.191 1.00 0.86 C ATOM 85 C TRP A 6 -8.791 -4.113 -4.296 1.00 0.57 C ATOM 86 O TRP A 6 -9.069 -3.151 -5.012 1.00 0.56 O ATOM 87 CB TRP A 6 -7.110 -5.707 -5.239 1.00 1.11 C ATOM 88 CG TRP A 6 -5.941 -5.413 -6.127 1.00 1.53 C ATOM 89 CD1 TRP A 6 -4.813 -6.169 -6.276 1.00 2.18 C ATOM 90 CD2 TRP A 6 -5.781 -4.279 -6.988 1.00 2.18 C ATOM 91 NE1 TRP A 6 -3.963 -5.575 -7.178 1.00 3.07 N ATOM 92 CE2 TRP A 6 -4.534 -4.414 -7.629 1.00 3.13 C ATOM 93 CE3 TRP A 6 -6.572 -3.164 -7.281 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -4.062 -3.475 -8.542 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -6.100 -2.233 -8.188 1.00 3.40 C ATOM 96 CH2 TRP A 6 -4.857 -2.394 -8.810 1.00 4.20 C ATOM 0 H TRP A 6 -6.923 -6.140 -2.812 1.00 0.95 H new ATOM 0 HA TRP A 6 -6.680 -3.789 -4.378 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -6.945 -6.659 -4.734 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -8.004 -5.822 -5.852 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -4.618 -7.098 -5.760 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -3.055 -5.939 -7.465 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -7.534 -3.032 -6.808 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -3.102 -3.596 -9.022 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -6.701 -1.366 -8.420 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -4.518 -1.650 -9.516 1.00 4.20 H new ATOM 107 N TYR A 7 -9.697 -4.762 -3.573 1.00 0.53 N ATOM 108 CA TYR A 7 -11.101 -4.372 -3.581 1.00 0.52 C ATOM 109 C TYR A 7 -11.288 -3.034 -2.872 1.00 0.46 C ATOM 110 O TYR A 7 -12.047 -2.179 -3.327 1.00 0.63 O ATOM 111 CB TYR A 7 -11.956 -5.448 -2.902 1.00 0.77 C ATOM 112 CG TYR A 7 -12.096 -6.734 -3.698 1.00 1.25 C ATOM 113 CD1 TYR A 7 -11.537 -6.869 -4.966 1.00 2.15 C ATOM 114 CD2 TYR A 7 -12.792 -7.816 -3.173 1.00 1.59 C ATOM 115 CE1 TYR A 7 -11.671 -8.042 -5.684 1.00 2.81 C ATOM 116 CE2 TYR A 7 -12.928 -8.992 -3.886 1.00 2.18 C ATOM 117 CZ TYR A 7 -12.366 -9.100 -5.139 1.00 2.65 C ATOM 118 OH TYR A 7 -12.501 -10.270 -5.852 1.00 3.39 O ATOM 0 H TYR A 7 -9.484 -5.560 -2.974 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.422 -4.267 -4.617 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -11.520 -5.682 -1.931 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -12.950 -5.041 -2.715 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -10.989 -6.043 -5.396 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -13.234 -7.737 -2.191 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -11.233 -8.129 -6.667 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -13.473 -9.823 -3.463 1.00 2.18 H new ATOM 0 HH TYR A 7 -13.017 -10.916 -5.326 1.00 3.39 H new ATOM 128 N THR A 8 -10.586 -2.862 -1.757 1.00 0.49 N ATOM 129 CA THR A 8 -10.664 -1.631 -0.980 1.00 0.58 C ATOM 130 C THR A 8 -10.242 -0.431 -1.824 1.00 0.50 C ATOM 131 O THR A 8 -10.861 0.632 -1.764 1.00 0.71 O ATOM 132 CB THR A 8 -9.778 -1.736 0.266 1.00 0.75 C ATOM 133 OG1 THR A 8 -10.309 -2.679 1.180 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.608 -0.425 1.009 1.00 0.82 C ATOM 0 H THR A 8 -9.954 -3.563 -1.370 1.00 0.49 H new ATOM 0 HA THR A 8 -11.699 -1.486 -0.669 1.00 0.58 H new ATOM 0 HB THR A 8 -8.802 -2.046 -0.108 1.00 0.75 H new ATOM 0 HG1 THR A 8 -9.579 -3.206 1.567 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.969 -0.580 1.878 1.00 0.82 H new ATOM 0 HG22 THR A 8 -9.150 0.311 0.348 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.583 -0.063 1.335 1.00 0.82 H new ATOM 142 N LEU A 9 -9.181 -0.608 -2.602 1.00 0.36 N ATOM 143 CA LEU A 9 -8.670 0.463 -3.449 1.00 0.51 C ATOM 144 C LEU A 9 -9.431 0.539 -4.769 1.00 0.64 C ATOM 145 O LEU A 9 -9.825 1.620 -5.208 1.00 0.85 O ATOM 146 CB LEU A 9 -7.179 0.252 -3.717 1.00 0.70 C ATOM 147 CG LEU A 9 -6.255 0.637 -2.561 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.091 2.147 -2.491 1.00 1.80 C ATOM 149 CD2 LEU A 9 -6.793 0.096 -1.243 1.00 2.06 C ATOM 0 H LEU A 9 -8.658 -1.482 -2.664 1.00 0.36 H new ATOM 0 HA LEU A 9 -8.814 1.406 -2.922 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.014 -0.797 -3.961 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -6.897 0.832 -4.596 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.276 0.192 -2.740 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.430 2.403 -1.663 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -5.660 2.510 -3.424 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -7.065 2.612 -2.336 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -6.122 0.380 -0.432 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -7.784 0.511 -1.057 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.859 -0.991 -1.296 1.00 2.06 H new ATOM 161 N ALA A 10 -9.633 -0.612 -5.401 1.00 0.62 N ATOM 162 CA ALA A 10 -10.344 -0.671 -6.673 1.00 0.86 C ATOM 163 C ALA A 10 -11.663 0.091 -6.604 1.00 1.01 C ATOM 164 O ALA A 10 -12.171 0.566 -7.620 1.00 1.28 O ATOM 165 CB ALA A 10 -10.588 -2.117 -7.074 1.00 0.88 C ATOM 0 H ALA A 10 -9.315 -1.517 -5.053 1.00 0.62 H new ATOM 0 HA ALA A 10 -9.721 -0.195 -7.430 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -11.120 -2.146 -8.025 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -9.633 -2.632 -7.176 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -11.187 -2.611 -6.309 1.00 0.88 H new ATOM 171 N MET A 11 -12.216 0.203 -5.400 1.00 0.97 N ATOM 172 CA MET A 11 -13.476 0.907 -5.202 1.00 1.25 C ATOM 173 C MET A 11 -13.247 2.409 -5.068 1.00 1.40 C ATOM 174 O MET A 11 -13.920 3.210 -5.716 1.00 1.84 O ATOM 175 CB MET A 11 -14.190 0.374 -3.959 1.00 1.39 C ATOM 176 CG MET A 11 -14.505 -1.111 -4.029 1.00 2.07 C ATOM 177 SD MET A 11 -16.247 -1.443 -4.353 1.00 2.63 S ATOM 178 CE MET A 11 -16.857 -1.701 -2.689 1.00 3.15 C ATOM 0 H MET A 11 -11.811 -0.185 -4.548 1.00 0.97 H new ATOM 0 HA MET A 11 -14.103 0.732 -6.076 1.00 1.25 H new ATOM 0 HB2 MET A 11 -13.569 0.564 -3.084 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.118 0.928 -3.818 1.00 1.39 H new ATOM 0 HG2 MET A 11 -13.901 -1.569 -4.812 1.00 2.07 H new ATOM 0 HG3 MET A 11 -14.219 -1.583 -3.089 1.00 2.07 H new ATOM 0 HE1 MET A 11 -17.925 -1.918 -2.722 1.00 3.15 H new ATOM 0 HE2 MET A 11 -16.330 -2.540 -2.234 1.00 3.15 H new ATOM 0 HE3 MET A 11 -16.688 -0.802 -2.096 1.00 3.15 H new ATOM 188 N CYS A 12 -12.294 2.782 -4.221 1.00 1.19 N ATOM 189 CA CYS A 12 -11.974 4.188 -4.002 1.00 1.37 C ATOM 190 C CYS A 12 -11.757 4.911 -5.326 1.00 1.77 C ATOM 191 O CYS A 12 -12.334 5.971 -5.569 1.00 2.20 O ATOM 192 CB CYS A 12 -10.726 4.316 -3.126 1.00 1.23 C ATOM 193 SG CYS A 12 -10.907 5.482 -1.737 1.00 1.13 S ATOM 0 H CYS A 12 -11.730 2.131 -3.675 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.818 4.652 -3.492 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.471 3.333 -2.730 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -9.890 4.636 -3.748 1.00 1.23 H new ATOM 198 N GLY A 13 -10.922 4.329 -6.182 1.00 2.22 N ATOM 199 CA GLY A 13 -10.643 4.932 -7.472 1.00 2.68 C ATOM 200 C GLY A 13 -9.257 5.544 -7.541 1.00 2.90 C ATOM 201 O GLY A 13 -8.984 6.379 -8.403 1.00 3.39 O ATOM 0 H GLY A 13 -10.434 3.451 -6.005 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -10.742 4.176 -8.251 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -11.387 5.702 -7.678 1.00 2.68 H new ATOM 205 N ALA A 14 -8.379 5.130 -6.631 1.00 2.98 N ATOM 206 CA ALA A 14 -7.016 5.645 -6.595 1.00 3.53 C ATOM 207 C ALA A 14 -6.993 7.112 -6.179 1.00 3.27 C ATOM 208 O ALA A 14 -7.947 7.852 -6.422 1.00 3.62 O ATOM 209 CB ALA A 14 -6.351 5.468 -7.953 1.00 4.39 C ATOM 0 H ALA A 14 -8.588 4.440 -5.910 1.00 2.98 H new ATOM 0 HA ALA A 14 -6.458 5.076 -5.851 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -5.333 5.857 -7.913 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -6.325 4.409 -8.210 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -6.918 6.011 -8.709 1.00 4.39 H new ATOM 215 N GLY A 15 -5.897 7.526 -5.551 1.00 3.16 N ATOM 216 CA GLY A 15 -5.769 8.903 -5.111 1.00 3.15 C ATOM 217 C GLY A 15 -6.832 9.293 -4.103 1.00 2.57 C ATOM 218 O GLY A 15 -7.704 10.110 -4.397 1.00 2.77 O ATOM 0 H GLY A 15 -5.095 6.932 -5.339 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -4.783 9.049 -4.669 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -5.833 9.564 -5.975 1.00 3.15 H new ATOM 222 N TYR A 16 -6.758 8.709 -2.912 1.00 2.43 N ATOM 223 CA TYR A 16 -7.722 9.003 -1.857 1.00 2.32 C ATOM 224 C TYR A 16 -7.188 8.569 -0.496 1.00 1.87 C ATOM 225 O TYR A 16 -6.241 7.787 -0.410 1.00 2.48 O ATOM 226 CB TYR A 16 -9.052 8.303 -2.143 1.00 3.19 C ATOM 227 CG TYR A 16 -10.163 9.253 -2.532 1.00 4.03 C ATOM 228 CD1 TYR A 16 -10.917 9.904 -1.563 1.00 4.58 C ATOM 229 CD2 TYR A 16 -10.458 9.498 -3.867 1.00 4.63 C ATOM 230 CE1 TYR A 16 -11.933 10.773 -1.916 1.00 5.66 C ATOM 231 CE2 TYR A 16 -11.472 10.365 -4.227 1.00 5.66 C ATOM 232 CZ TYR A 16 -12.205 11.001 -3.247 1.00 6.16 C ATOM 233 OH TYR A 16 -13.217 11.863 -3.602 1.00 7.33 O ATOM 0 H TYR A 16 -6.042 8.030 -2.653 1.00 2.43 H new ATOM 0 HA TYR A 16 -7.884 10.081 -1.837 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -8.907 7.579 -2.944 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -9.356 7.743 -1.259 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -10.706 9.729 -0.518 1.00 4.58 H new ATOM 0 HD2 TYR A 16 -9.885 9.002 -4.637 1.00 4.63 H new ATOM 0 HE1 TYR A 16 -12.511 11.271 -1.151 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -11.689 10.544 -5.270 1.00 5.66 H new ATOM 0 HH TYR A 16 -13.277 11.913 -4.579 1.00 7.33 H new ATOM 243 N ASP A 17 -7.802 9.083 0.565 1.00 1.46 N ATOM 244 CA ASP A 17 -7.388 8.749 1.923 1.00 1.20 C ATOM 245 C ASP A 17 -8.490 9.073 2.925 1.00 1.19 C ATOM 246 O ASP A 17 -8.262 9.780 3.907 1.00 1.55 O ATOM 247 CB ASP A 17 -6.111 9.507 2.289 1.00 1.67 C ATOM 248 CG ASP A 17 -6.273 11.009 2.160 1.00 2.26 C ATOM 249 OD1 ASP A 17 -7.367 11.456 1.756 1.00 2.92 O ATOM 250 OD2 ASP A 17 -5.306 11.739 2.462 1.00 2.70 O ATOM 0 H ASP A 17 -8.587 9.732 0.511 1.00 1.46 H new ATOM 0 HA ASP A 17 -7.191 7.678 1.962 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -5.827 9.262 3.312 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -5.297 9.175 1.644 1.00 1.67 H new ATOM 255 N SER A 18 -9.686 8.551 2.672 1.00 1.48 N ATOM 256 CA SER A 18 -10.824 8.784 3.553 1.00 2.08 C ATOM 257 C SER A 18 -10.704 7.955 4.827 1.00 1.51 C ATOM 258 O SER A 18 -11.120 8.387 5.902 1.00 1.78 O ATOM 259 CB SER A 18 -12.133 8.448 2.835 1.00 2.99 C ATOM 260 OG SER A 18 -13.009 9.576 2.853 1.00 3.78 O ATOM 0 H SER A 18 -9.892 7.964 1.864 1.00 1.48 H new ATOM 0 HA SER A 18 -10.828 9.840 3.825 1.00 2.08 H new ATOM 0 HB2 SER A 18 -11.927 8.155 1.806 1.00 2.99 H new ATOM 0 HB3 SER A 18 -12.614 7.597 3.318 1.00 2.99 H new ATOM 0 HG SER A 18 -13.842 9.350 2.389 1.00 3.78 H new ATOM 265 N GLY A 19 -10.134 6.759 4.700 1.00 0.91 N ATOM 266 CA GLY A 19 -9.972 5.892 5.852 1.00 0.58 C ATOM 267 C GLY A 19 -9.377 4.544 5.494 1.00 0.47 C ATOM 268 O GLY A 19 -8.168 4.340 5.616 1.00 0.76 O ATOM 0 H GLY A 19 -9.783 6.377 3.822 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -9.331 6.384 6.584 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -10.941 5.742 6.327 1.00 0.58 H new ATOM 272 N THR A 20 -10.226 3.621 5.057 1.00 0.54 N ATOM 273 CA THR A 20 -9.782 2.282 4.686 1.00 0.59 C ATOM 274 C THR A 20 -8.891 2.317 3.448 1.00 0.47 C ATOM 275 O THR A 20 -7.871 1.632 3.387 1.00 0.57 O ATOM 276 CB THR A 20 -10.988 1.377 4.430 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.101 1.794 5.201 1.00 1.07 O ATOM 278 CG2 THR A 20 -10.724 -0.078 4.755 1.00 1.11 C ATOM 0 H THR A 20 -11.229 3.776 4.951 1.00 0.54 H new ATOM 0 HA THR A 20 -9.199 1.882 5.516 1.00 0.59 H new ATOM 0 HB THR A 20 -11.192 1.463 3.363 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.863 1.204 5.022 1.00 1.07 H new ATOM 0 HG21 THR A 20 -11.620 -0.665 4.551 1.00 1.11 H new ATOM 0 HG22 THR A 20 -9.902 -0.445 4.140 1.00 1.11 H new ATOM 0 HG23 THR A 20 -10.460 -0.173 5.808 1.00 1.11 H new ATOM 286 N CYS A 21 -9.285 3.115 2.460 1.00 0.52 N ATOM 287 CA CYS A 21 -8.525 3.233 1.218 1.00 0.61 C ATOM 288 C CYS A 21 -7.029 3.386 1.489 1.00 0.48 C ATOM 289 O CYS A 21 -6.213 2.653 0.933 1.00 0.66 O ATOM 290 CB CYS A 21 -9.029 4.425 0.402 1.00 0.85 C ATOM 291 SG CYS A 21 -10.779 4.300 -0.092 1.00 1.24 S ATOM 0 H CYS A 21 -10.127 3.690 2.495 1.00 0.52 H new ATOM 0 HA CYS A 21 -8.674 2.315 0.650 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -8.891 5.335 0.985 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -8.416 4.524 -0.494 1.00 0.85 H new ATOM 296 N ASP A 22 -6.677 4.342 2.341 1.00 0.34 N ATOM 297 CA ASP A 22 -5.279 4.589 2.674 1.00 0.44 C ATOM 298 C ASP A 22 -4.701 3.462 3.527 1.00 0.43 C ATOM 299 O ASP A 22 -3.570 3.028 3.310 1.00 0.67 O ATOM 300 CB ASP A 22 -5.136 5.922 3.410 1.00 0.61 C ATOM 301 CG ASP A 22 -3.788 6.573 3.170 1.00 1.06 C ATOM 302 OD1 ASP A 22 -2.761 5.872 3.288 1.00 1.39 O ATOM 303 OD2 ASP A 22 -3.760 7.783 2.862 1.00 1.67 O ATOM 0 H ASP A 22 -7.339 4.958 2.813 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.719 4.630 1.740 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -5.926 6.599 3.086 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -5.273 5.760 4.479 1.00 0.61 H new ATOM 308 N TYR A 23 -5.476 2.998 4.500 1.00 0.36 N ATOM 309 CA TYR A 23 -5.028 1.928 5.387 1.00 0.52 C ATOM 310 C TYR A 23 -4.929 0.598 4.646 1.00 0.51 C ATOM 311 O TYR A 23 -3.837 0.061 4.461 1.00 0.64 O ATOM 312 CB TYR A 23 -5.974 1.791 6.581 1.00 0.74 C ATOM 313 CG TYR A 23 -5.257 1.564 7.893 1.00 1.01 C ATOM 314 CD1 TYR A 23 -4.835 2.634 8.671 1.00 1.38 C ATOM 315 CD2 TYR A 23 -5.001 0.277 8.351 1.00 1.36 C ATOM 316 CE1 TYR A 23 -4.174 2.429 9.868 1.00 1.68 C ATOM 317 CE2 TYR A 23 -4.343 0.065 9.548 1.00 1.64 C ATOM 318 CZ TYR A 23 -3.932 1.144 10.302 1.00 1.66 C ATOM 319 OH TYR A 23 -3.275 0.936 11.493 1.00 2.01 O ATOM 0 H TYR A 23 -6.415 3.344 4.696 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.034 2.192 5.748 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -6.582 2.693 6.659 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -6.657 0.961 6.400 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -5.026 3.643 8.336 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -5.321 -0.570 7.763 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -3.849 3.272 10.460 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -4.152 -0.941 9.891 1.00 1.64 H new ATOM 0 HH TYR A 23 -3.186 -0.027 11.654 1.00 2.01 H new ATOM 329 N MET A 24 -6.074 0.071 4.221 1.00 0.59 N ATOM 330 CA MET A 24 -6.115 -1.194 3.502 1.00 0.77 C ATOM 331 C MET A 24 -5.088 -1.211 2.372 1.00 0.65 C ATOM 332 O MET A 24 -4.536 -2.258 2.036 1.00 0.72 O ATOM 333 CB MET A 24 -7.518 -1.426 2.944 1.00 1.07 C ATOM 334 CG MET A 24 -8.262 -2.564 3.622 1.00 1.89 C ATOM 335 SD MET A 24 -7.890 -4.176 2.902 1.00 2.84 S ATOM 336 CE MET A 24 -7.851 -5.200 4.371 1.00 3.89 C ATOM 0 H MET A 24 -6.987 0.503 4.364 1.00 0.59 H new ATOM 0 HA MET A 24 -5.868 -1.997 4.197 1.00 0.77 H new ATOM 0 HB2 MET A 24 -8.098 -0.509 3.050 1.00 1.07 H new ATOM 0 HB3 MET A 24 -7.445 -1.635 1.877 1.00 1.07 H new ATOM 0 HG2 MET A 24 -8.007 -2.578 4.682 1.00 1.89 H new ATOM 0 HG3 MET A 24 -9.334 -2.381 3.555 1.00 1.89 H new ATOM 0 HE1 MET A 24 -7.632 -6.230 4.091 1.00 3.89 H new ATOM 0 HE2 MET A 24 -7.078 -4.836 5.048 1.00 3.89 H new ATOM 0 HE3 MET A 24 -8.819 -5.158 4.870 1.00 3.89 H new ATOM 346 N TYR A 25 -4.835 -0.039 1.800 1.00 0.67 N ATOM 347 CA TYR A 25 -3.868 0.090 0.715 1.00 0.82 C ATOM 348 C TYR A 25 -2.470 -0.274 1.203 1.00 0.67 C ATOM 349 O TYR A 25 -2.010 -1.401 1.020 1.00 0.70 O ATOM 350 CB TYR A 25 -3.882 1.522 0.169 1.00 1.04 C ATOM 351 CG TYR A 25 -2.717 1.856 -0.739 1.00 1.51 C ATOM 352 CD1 TYR A 25 -2.644 1.337 -2.026 1.00 1.93 C ATOM 353 CD2 TYR A 25 -1.694 2.688 -0.309 1.00 1.87 C ATOM 354 CE1 TYR A 25 -1.583 1.639 -2.858 1.00 2.36 C ATOM 355 CE2 TYR A 25 -0.628 2.996 -1.134 1.00 2.36 C ATOM 356 CZ TYR A 25 -0.578 2.469 -2.407 1.00 2.49 C ATOM 357 OH TYR A 25 0.481 2.773 -3.232 1.00 3.00 O ATOM 0 H TYR A 25 -5.286 0.835 2.069 1.00 0.67 H new ATOM 0 HA TYR A 25 -4.145 -0.597 -0.085 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.811 1.680 -0.379 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.884 2.218 1.008 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -3.430 0.687 -2.382 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -1.731 3.103 0.688 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -1.541 1.228 -3.856 1.00 2.36 H new ATOM 0 HE2 TYR A 25 0.161 3.645 -0.783 1.00 2.36 H new ATOM 0 HH TYR A 25 1.100 3.370 -2.763 1.00 3.00 H new ATOM 367 N SER A 26 -1.800 0.692 1.822 1.00 0.66 N ATOM 368 CA SER A 26 -0.449 0.479 2.337 1.00 0.76 C ATOM 369 C SER A 26 -0.369 -0.815 3.140 1.00 0.64 C ATOM 370 O SER A 26 0.626 -1.535 3.066 1.00 0.98 O ATOM 371 CB SER A 26 -0.011 1.663 3.203 1.00 0.92 C ATOM 372 OG SER A 26 1.360 1.959 3.005 1.00 1.33 O ATOM 0 H SER A 26 -2.168 1.630 1.980 1.00 0.66 H new ATOM 0 HA SER A 26 0.226 0.398 1.485 1.00 0.76 H new ATOM 0 HB2 SER A 26 -0.614 2.538 2.960 1.00 0.92 H new ATOM 0 HB3 SER A 26 -0.189 1.435 4.254 1.00 0.92 H new ATOM 0 HG SER A 26 1.615 2.720 3.568 1.00 1.33 H new ATOM 378 N HIS A 27 -1.431 -1.129 3.885 1.00 0.38 N ATOM 379 CA HIS A 27 -1.465 -2.365 4.665 1.00 0.53 C ATOM 380 C HIS A 27 -1.115 -3.540 3.760 1.00 0.44 C ATOM 381 O HIS A 27 -0.498 -4.517 4.183 1.00 0.56 O ATOM 382 CB HIS A 27 -2.845 -2.575 5.292 1.00 0.80 C ATOM 383 CG HIS A 27 -2.863 -3.627 6.357 1.00 1.28 C ATOM 384 ND1 HIS A 27 -2.319 -4.883 6.184 1.00 1.97 N ATOM 385 CD2 HIS A 27 -3.364 -3.607 7.615 1.00 1.90 C ATOM 386 CE1 HIS A 27 -2.485 -5.589 7.288 1.00 2.28 C ATOM 387 NE2 HIS A 27 -3.115 -4.838 8.171 1.00 2.22 N ATOM 0 H HIS A 27 -2.268 -0.552 3.964 1.00 0.38 H new ATOM 0 HA HIS A 27 -0.736 -2.294 5.472 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -3.189 -1.632 5.718 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -3.553 -2.849 4.510 1.00 0.80 H new ATOM 0 HD1 HIS A 27 -1.860 -5.215 5.336 1.00 1.97 H new ATOM 0 HD2 HIS A 27 -3.866 -2.778 8.092 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -2.160 -6.608 7.442 1.00 2.28 H new ATOM 396 N CYS A 28 -1.494 -3.402 2.495 1.00 0.44 N ATOM 397 CA CYS A 28 -1.215 -4.403 1.479 1.00 0.55 C ATOM 398 C CYS A 28 -0.007 -3.963 0.652 1.00 0.55 C ATOM 399 O CYS A 28 0.706 -4.789 0.085 1.00 0.81 O ATOM 400 CB CYS A 28 -2.437 -4.583 0.579 1.00 0.70 C ATOM 401 SG CYS A 28 -2.470 -6.150 -0.349 1.00 0.99 S ATOM 0 H CYS A 28 -2.004 -2.590 2.147 1.00 0.44 H new ATOM 0 HA CYS A 28 -0.991 -5.357 1.957 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.336 -4.520 1.192 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.475 -3.755 -0.129 1.00 0.70 H new ATOM 406 N PHE A 29 0.206 -2.643 0.604 1.00 0.57 N ATOM 407 CA PHE A 29 1.315 -2.040 -0.128 1.00 0.80 C ATOM 408 C PHE A 29 1.025 -1.980 -1.619 1.00 1.35 C ATOM 409 O PHE A 29 0.786 -3.002 -2.262 1.00 2.07 O ATOM 410 CB PHE A 29 2.622 -2.787 0.136 1.00 1.15 C ATOM 411 CG PHE A 29 3.827 -2.114 -0.456 1.00 1.54 C ATOM 412 CD1 PHE A 29 4.129 -0.799 -0.136 1.00 1.95 C ATOM 413 CD2 PHE A 29 4.659 -2.795 -1.331 1.00 2.07 C ATOM 414 CE1 PHE A 29 5.238 -0.177 -0.678 1.00 2.52 C ATOM 415 CE2 PHE A 29 5.769 -2.177 -1.877 1.00 2.69 C ATOM 416 CZ PHE A 29 6.058 -0.869 -1.553 1.00 2.80 C ATOM 0 H PHE A 29 -0.391 -1.964 1.075 1.00 0.57 H new ATOM 0 HA PHE A 29 1.428 -1.018 0.235 1.00 0.80 H new ATOM 0 HB2 PHE A 29 2.763 -2.886 1.212 1.00 1.15 H new ATOM 0 HB3 PHE A 29 2.543 -3.796 -0.270 1.00 1.15 H new ATOM 0 HD1 PHE A 29 3.491 -0.255 0.544 1.00 1.95 H new ATOM 0 HD2 PHE A 29 4.438 -3.820 -1.589 1.00 2.07 H new ATOM 0 HE1 PHE A 29 5.464 0.847 -0.419 1.00 2.52 H new ATOM 0 HE2 PHE A 29 6.409 -2.719 -2.557 1.00 2.69 H new ATOM 0 HZ PHE A 29 6.923 -0.384 -1.981 1.00 2.80 H new