USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 264 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 ASP N :NH3+ -131:sc= 0.156 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 9 GLN : amide:sc= -0.545 X(o=-0.55,f=-0.59) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0976 USER MOD Single : A 17 SER OG : rot -70:sc= 1.24 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00256 USER MOD Single : A 29 TYR OH : rot 21:sc= 0.699 USER MOD Single : A 30 MET CE :methyl -156:sc= -0.0953 (180deg=-0.556) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 1.01 K(o=1,f=-0.0036) USER MOD Single : A 39 TYR OH : rot -165:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.974 5.361 5.870 1.00 3.90 N ATOM 2 CA ASP A 1 -7.977 4.203 6.771 1.00 2.04 C ATOM 3 C ASP A 1 -6.534 3.829 7.089 1.00 1.99 C ATOM 4 O ASP A 1 -5.610 4.584 6.776 1.00 3.61 O ATOM 5 CB ASP A 1 -8.772 3.030 6.207 1.00 2.91 C ATOM 6 CG ASP A 1 -9.413 2.139 7.254 1.00 4.01 C ATOM 7 OD1 ASP A 1 -8.810 1.948 8.327 1.00 4.48 O ATOM 8 OD2 ASP A 1 -10.541 1.666 7.005 1.00 5.22 O ATOM 0 H1 ASP A 1 -8.627 6.085 6.232 1.00 3.90 H new ATOM 0 H2 ASP A 1 -7.014 5.757 5.817 1.00 3.90 H new ATOM 0 H3 ASP A 1 -8.279 5.063 4.921 1.00 3.90 H new ATOM 0 HA ASP A 1 -8.487 4.472 7.696 1.00 2.04 H new ATOM 0 HB2 ASP A 1 -9.552 3.418 5.553 1.00 2.91 H new ATOM 0 HB3 ASP A 1 -8.110 2.423 5.589 1.00 2.91 H new ATOM 15 N ALA A 2 -6.319 2.653 7.660 1.00 0.70 N ATOM 16 CA ALA A 2 -4.991 2.116 7.901 1.00 0.61 C ATOM 17 C ALA A 2 -4.260 1.869 6.592 1.00 0.47 C ATOM 18 O ALA A 2 -3.036 1.876 6.595 1.00 0.52 O ATOM 19 CB ALA A 2 -5.057 0.822 8.694 1.00 1.09 C ATOM 0 H ALA A 2 -7.071 2.039 7.972 1.00 0.70 H new ATOM 0 HA ALA A 2 -4.443 2.857 8.482 1.00 0.61 H new ATOM 0 HB1 ALA A 2 -4.048 0.444 8.859 1.00 1.09 H new ATOM 0 HB2 ALA A 2 -5.536 1.008 9.655 1.00 1.09 H new ATOM 0 HB3 ALA A 2 -5.635 0.084 8.138 1.00 1.09 H new ATOM 25 N CYS A 3 -4.977 1.633 5.493 1.00 0.48 N ATOM 26 CA CYS A 3 -4.400 1.567 4.154 1.00 0.54 C ATOM 27 C CYS A 3 -3.393 2.695 3.935 1.00 0.54 C ATOM 28 O CYS A 3 -2.211 2.434 3.726 1.00 0.54 O ATOM 29 CB CYS A 3 -5.516 1.620 3.116 1.00 0.64 C ATOM 30 SG CYS A 3 -6.208 -0.002 2.838 1.00 0.89 S ATOM 0 H CYS A 3 -5.985 1.481 5.510 1.00 0.48 H new ATOM 0 HA CYS A 3 -3.861 0.625 4.046 1.00 0.54 H new ATOM 0 HB2 CYS A 3 -6.298 2.300 3.452 1.00 0.64 H new ATOM 0 HB3 CYS A 3 -5.128 2.019 2.179 1.00 0.64 H new ATOM 35 N GLU A 4 -3.833 3.949 4.057 1.00 0.60 N ATOM 36 CA GLU A 4 -2.943 5.099 3.944 1.00 0.70 C ATOM 37 C GLU A 4 -1.711 4.911 4.830 1.00 0.54 C ATOM 38 O GLU A 4 -0.582 5.031 4.370 1.00 0.51 O ATOM 39 CB GLU A 4 -3.700 6.389 4.316 1.00 0.99 C ATOM 40 CG GLU A 4 -3.607 7.470 3.234 1.00 1.78 C ATOM 41 CD GLU A 4 -4.289 7.118 1.930 1.00 2.28 C ATOM 42 OE1 GLU A 4 -5.138 6.200 1.901 1.00 3.18 O ATOM 43 OE2 GLU A 4 -3.969 7.785 0.927 1.00 3.22 O ATOM 0 H GLU A 4 -4.808 4.191 4.235 1.00 0.60 H new ATOM 0 HA GLU A 4 -2.603 5.185 2.912 1.00 0.70 H new ATOM 0 HB2 GLU A 4 -4.748 6.150 4.494 1.00 0.99 H new ATOM 0 HB3 GLU A 4 -3.300 6.782 5.250 1.00 0.99 H new ATOM 0 HG2 GLU A 4 -4.044 8.391 3.620 1.00 1.78 H new ATOM 0 HG3 GLU A 4 -2.555 7.676 3.035 1.00 1.78 H new ATOM 50 N GLN A 5 -1.926 4.605 6.105 1.00 0.52 N ATOM 51 CA GLN A 5 -0.856 4.472 7.079 1.00 0.51 C ATOM 52 C GLN A 5 0.118 3.349 6.697 1.00 0.42 C ATOM 53 O GLN A 5 1.331 3.473 6.880 1.00 0.46 O ATOM 54 CB GLN A 5 -1.502 4.256 8.456 1.00 0.59 C ATOM 55 CG GLN A 5 -0.527 4.284 9.635 1.00 1.62 C ATOM 56 CD GLN A 5 0.014 5.671 9.954 1.00 2.58 C ATOM 57 OE1 GLN A 5 -0.337 6.669 9.331 1.00 3.64 O ATOM 58 NE2 GLN A 5 0.876 5.753 10.954 1.00 3.42 N ATOM 0 H GLN A 5 -2.856 4.442 6.491 1.00 0.52 H new ATOM 0 HA GLN A 5 -0.250 5.378 7.106 1.00 0.51 H new ATOM 0 HB2 GLN A 5 -2.259 5.025 8.611 1.00 0.59 H new ATOM 0 HB3 GLN A 5 -2.018 3.296 8.453 1.00 0.59 H new ATOM 0 HG2 GLN A 5 -1.028 3.888 10.518 1.00 1.62 H new ATOM 0 HG3 GLN A 5 0.309 3.619 9.418 1.00 1.62 H new ATOM 0 HE21 GLN A 5 1.154 4.911 11.458 1.00 3.42 H new ATOM 0 HE22 GLN A 5 1.263 6.658 11.221 1.00 3.42 H new ATOM 67 N ALA A 6 -0.404 2.232 6.193 1.00 0.38 N ATOM 68 CA ALA A 6 0.376 1.120 5.681 1.00 0.33 C ATOM 69 C ALA A 6 1.284 1.647 4.583 1.00 0.27 C ATOM 70 O ALA A 6 2.501 1.468 4.630 1.00 0.31 O ATOM 71 CB ALA A 6 -0.563 0.016 5.176 1.00 0.46 C ATOM 0 H ALA A 6 -1.410 2.077 6.130 1.00 0.38 H new ATOM 0 HA ALA A 6 0.993 0.679 6.464 1.00 0.33 H new ATOM 0 HB1 ALA A 6 0.027 -0.816 4.793 1.00 0.46 H new ATOM 0 HB2 ALA A 6 -1.190 -0.332 5.997 1.00 0.46 H new ATOM 0 HB3 ALA A 6 -1.194 0.411 4.379 1.00 0.46 H new ATOM 77 N ALA A 7 0.688 2.333 3.615 1.00 0.27 N ATOM 78 CA ALA A 7 1.429 2.856 2.491 1.00 0.30 C ATOM 79 C ALA A 7 2.466 3.894 2.893 1.00 0.30 C ATOM 80 O ALA A 7 3.588 3.867 2.388 1.00 0.35 O ATOM 81 CB ALA A 7 0.472 3.297 1.400 1.00 0.37 C ATOM 0 H ALA A 7 -0.311 2.537 3.593 1.00 0.27 H new ATOM 0 HA ALA A 7 2.035 2.055 2.067 1.00 0.30 H new ATOM 0 HB1 ALA A 7 1.039 3.690 0.556 1.00 0.37 H new ATOM 0 HB2 ALA A 7 -0.123 2.445 1.072 1.00 0.37 H new ATOM 0 HB3 ALA A 7 -0.188 4.073 1.787 1.00 0.37 H new ATOM 87 N ILE A 8 2.123 4.752 3.849 1.00 0.34 N ATOM 88 CA ILE A 8 3.037 5.717 4.439 1.00 0.41 C ATOM 89 C ILE A 8 4.321 4.999 4.849 1.00 0.40 C ATOM 90 O ILE A 8 5.423 5.476 4.580 1.00 0.53 O ATOM 91 CB ILE A 8 2.336 6.451 5.610 1.00 0.51 C ATOM 92 CG1 ILE A 8 2.078 7.922 5.267 1.00 0.65 C ATOM 93 CG2 ILE A 8 3.068 6.395 6.953 1.00 0.58 C ATOM 94 CD1 ILE A 8 0.966 8.042 4.234 1.00 0.86 C ATOM 0 H ILE A 8 1.182 4.795 4.241 1.00 0.34 H new ATOM 0 HA ILE A 8 3.317 6.486 3.719 1.00 0.41 H new ATOM 0 HB ILE A 8 1.403 5.901 5.735 1.00 0.51 H new ATOM 0 HG12 ILE A 8 1.805 8.469 6.169 1.00 0.65 H new ATOM 0 HG13 ILE A 8 2.991 8.377 4.882 1.00 0.65 H new ATOM 0 HG21 ILE A 8 2.494 6.938 7.703 1.00 0.58 H new ATOM 0 HG22 ILE A 8 3.179 5.356 7.264 1.00 0.58 H new ATOM 0 HG23 ILE A 8 4.053 6.850 6.850 1.00 0.58 H new ATOM 0 HD11 ILE A 8 0.796 9.094 4.002 1.00 0.86 H new ATOM 0 HD12 ILE A 8 1.254 7.512 3.326 1.00 0.86 H new ATOM 0 HD13 ILE A 8 0.050 7.606 4.633 1.00 0.86 H new ATOM 106 N GLN A 9 4.184 3.829 5.478 1.00 0.35 N ATOM 107 CA GLN A 9 5.328 3.142 6.044 1.00 0.37 C ATOM 108 C GLN A 9 6.246 2.562 4.966 1.00 0.35 C ATOM 109 O GLN A 9 7.354 2.144 5.299 1.00 0.44 O ATOM 110 CB GLN A 9 4.871 2.087 7.063 1.00 0.41 C ATOM 111 CG GLN A 9 6.003 1.601 7.978 1.00 0.49 C ATOM 112 CD GLN A 9 6.705 2.781 8.635 1.00 1.96 C ATOM 113 OE1 GLN A 9 7.779 3.203 8.208 1.00 3.23 O ATOM 114 NE2 GLN A 9 6.049 3.398 9.603 1.00 3.30 N ATOM 0 H GLN A 9 3.294 3.347 5.603 1.00 0.35 H new ATOM 0 HA GLN A 9 5.931 3.875 6.579 1.00 0.37 H new ATOM 0 HB2 GLN A 9 4.072 2.505 7.675 1.00 0.41 H new ATOM 0 HB3 GLN A 9 4.452 1.234 6.530 1.00 0.41 H new ATOM 0 HG2 GLN A 9 5.600 0.938 8.744 1.00 0.49 H new ATOM 0 HG3 GLN A 9 6.721 1.020 7.400 1.00 0.49 H new ATOM 0 HE21 GLN A 9 5.160 3.024 9.936 1.00 3.30 H new ATOM 0 HE22 GLN A 9 6.431 4.248 10.017 1.00 3.30 H new ATOM 123 N CYS A 10 5.828 2.550 3.696 1.00 0.30 N ATOM 124 CA CYS A 10 6.685 2.177 2.575 1.00 0.32 C ATOM 125 C CYS A 10 6.889 0.657 2.594 1.00 0.35 C ATOM 126 O CYS A 10 8.017 0.159 2.604 1.00 0.47 O ATOM 127 CB CYS A 10 8.000 2.971 2.635 1.00 0.42 C ATOM 128 SG CYS A 10 8.893 3.321 1.110 1.00 0.69 S ATOM 0 H CYS A 10 4.879 2.801 3.419 1.00 0.30 H new ATOM 0 HA CYS A 10 6.219 2.431 1.623 1.00 0.32 H new ATOM 0 HB2 CYS A 10 7.784 3.926 3.114 1.00 0.42 H new ATOM 0 HB3 CYS A 10 8.679 2.430 3.295 1.00 0.42 H new ATOM 133 N VAL A 11 5.777 -0.083 2.676 1.00 0.32 N ATOM 134 CA VAL A 11 5.733 -1.536 2.806 1.00 0.35 C ATOM 135 C VAL A 11 4.579 -2.092 1.963 1.00 0.33 C ATOM 136 O VAL A 11 3.417 -1.970 2.354 1.00 0.29 O ATOM 137 CB VAL A 11 5.565 -1.992 4.265 1.00 0.37 C ATOM 138 CG1 VAL A 11 6.665 -2.948 4.718 1.00 0.51 C ATOM 139 CG2 VAL A 11 5.496 -0.829 5.243 1.00 0.44 C ATOM 0 H VAL A 11 4.847 0.336 2.652 1.00 0.32 H new ATOM 0 HA VAL A 11 6.688 -1.922 2.450 1.00 0.35 H new ATOM 0 HB VAL A 11 4.612 -2.520 4.276 1.00 0.37 H new ATOM 0 HG11 VAL A 11 6.493 -3.235 5.755 1.00 0.51 H new ATOM 0 HG12 VAL A 11 6.655 -3.838 4.089 1.00 0.51 H new ATOM 0 HG13 VAL A 11 7.633 -2.455 4.634 1.00 0.51 H new ATOM 0 HG21 VAL A 11 5.377 -1.212 6.256 1.00 0.44 H new ATOM 0 HG22 VAL A 11 6.415 -0.246 5.181 1.00 0.44 H new ATOM 0 HG23 VAL A 11 4.646 -0.194 4.994 1.00 0.44 H new ATOM 149 N GLU A 12 4.879 -2.756 0.851 1.00 0.40 N ATOM 150 CA GLU A 12 3.869 -3.421 0.026 1.00 0.42 C ATOM 151 C GLU A 12 3.059 -4.362 0.894 1.00 0.32 C ATOM 152 O GLU A 12 1.832 -4.374 0.884 1.00 0.39 O ATOM 153 CB GLU A 12 4.515 -4.235 -1.097 1.00 0.58 C ATOM 154 CG GLU A 12 4.882 -3.400 -2.322 1.00 0.80 C ATOM 155 CD GLU A 12 5.443 -4.299 -3.394 1.00 0.87 C ATOM 156 OE1 GLU A 12 4.719 -5.213 -3.845 1.00 1.61 O ATOM 157 OE2 GLU A 12 6.646 -4.169 -3.691 1.00 1.81 O ATOM 0 H GLU A 12 5.830 -2.850 0.494 1.00 0.40 H new ATOM 0 HA GLU A 12 3.234 -2.653 -0.416 1.00 0.42 H new ATOM 0 HB2 GLU A 12 5.414 -4.718 -0.714 1.00 0.58 H new ATOM 0 HB3 GLU A 12 3.831 -5.028 -1.399 1.00 0.58 H new ATOM 0 HG2 GLU A 12 4.002 -2.877 -2.695 1.00 0.80 H new ATOM 0 HG3 GLU A 12 5.614 -2.639 -2.051 1.00 0.80 H new ATOM 164 N SER A 13 3.784 -5.143 1.672 1.00 0.27 N ATOM 165 CA SER A 13 3.207 -6.149 2.526 1.00 0.34 C ATOM 166 C SER A 13 2.364 -5.556 3.641 1.00 0.46 C ATOM 167 O SER A 13 1.509 -6.259 4.179 1.00 0.96 O ATOM 168 CB SER A 13 4.318 -7.070 3.043 1.00 0.44 C ATOM 169 OG SER A 13 5.532 -6.338 3.167 1.00 1.83 O ATOM 0 H SER A 13 4.801 -5.092 1.725 1.00 0.27 H new ATOM 0 HA SER A 13 2.509 -6.747 1.940 1.00 0.34 H new ATOM 0 HB2 SER A 13 4.035 -7.489 4.009 1.00 0.44 H new ATOM 0 HB3 SER A 13 4.456 -7.908 2.360 1.00 0.44 H new ATOM 0 HG SER A 13 6.239 -6.930 3.499 1.00 1.83 H new ATOM 175 N ALA A 14 2.530 -4.271 3.964 1.00 0.24 N ATOM 176 CA ALA A 14 1.500 -3.625 4.745 1.00 0.27 C ATOM 177 C ALA A 14 0.235 -3.652 3.901 1.00 0.32 C ATOM 178 O ALA A 14 -0.683 -4.370 4.269 1.00 0.51 O ATOM 179 CB ALA A 14 1.885 -2.224 5.211 1.00 0.40 C ATOM 0 H ALA A 14 3.329 -3.691 3.708 1.00 0.24 H new ATOM 0 HA ALA A 14 1.342 -4.162 5.680 1.00 0.27 H new ATOM 0 HB1 ALA A 14 1.068 -1.796 5.792 1.00 0.40 H new ATOM 0 HB2 ALA A 14 2.780 -2.280 5.831 1.00 0.40 H new ATOM 0 HB3 ALA A 14 2.083 -1.594 4.344 1.00 0.40 H new ATOM 185 N CYS A 15 0.188 -2.960 2.756 1.00 0.28 N ATOM 186 CA CYS A 15 -1.038 -2.839 1.971 1.00 0.35 C ATOM 187 C CYS A 15 -1.675 -4.194 1.710 1.00 0.35 C ATOM 188 O CYS A 15 -2.881 -4.329 1.869 1.00 0.36 O ATOM 189 CB CYS A 15 -0.747 -2.227 0.602 1.00 0.42 C ATOM 190 SG CYS A 15 -0.190 -0.530 0.609 1.00 0.66 S ATOM 0 H CYS A 15 0.991 -2.475 2.355 1.00 0.28 H new ATOM 0 HA CYS A 15 -1.709 -2.208 2.554 1.00 0.35 H new ATOM 0 HB2 CYS A 15 0.010 -2.836 0.107 1.00 0.42 H new ATOM 0 HB3 CYS A 15 -1.652 -2.290 -0.002 1.00 0.42 H new ATOM 195 N GLU A 16 -0.878 -5.182 1.305 1.00 0.37 N ATOM 196 CA GLU A 16 -1.345 -6.536 1.051 1.00 0.41 C ATOM 197 C GLU A 16 -2.155 -7.036 2.255 1.00 0.44 C ATOM 198 O GLU A 16 -3.299 -7.467 2.111 1.00 0.55 O ATOM 199 CB GLU A 16 -0.133 -7.429 0.727 1.00 0.50 C ATOM 200 CG GLU A 16 -0.484 -8.681 -0.091 1.00 1.40 C ATOM 201 CD GLU A 16 -1.239 -9.730 0.699 1.00 2.04 C ATOM 202 OE1 GLU A 16 -1.060 -9.804 1.931 1.00 2.73 O ATOM 203 OE2 GLU A 16 -2.057 -10.439 0.073 1.00 3.25 O ATOM 0 H GLU A 16 0.122 -5.059 1.143 1.00 0.37 H new ATOM 0 HA GLU A 16 -2.013 -6.565 0.190 1.00 0.41 H new ATOM 0 HB2 GLU A 16 0.602 -6.842 0.177 1.00 0.50 H new ATOM 0 HB3 GLU A 16 0.339 -7.737 1.660 1.00 0.50 H new ATOM 0 HG2 GLU A 16 -1.083 -8.386 -0.952 1.00 1.40 H new ATOM 0 HG3 GLU A 16 0.435 -9.121 -0.478 1.00 1.40 H new ATOM 210 N SER A 17 -1.562 -6.950 3.443 1.00 0.49 N ATOM 211 CA SER A 17 -2.176 -7.437 4.666 1.00 0.58 C ATOM 212 C SER A 17 -3.220 -6.465 5.226 1.00 0.60 C ATOM 213 O SER A 17 -3.983 -6.836 6.118 1.00 1.12 O ATOM 214 CB SER A 17 -1.068 -7.735 5.680 1.00 0.74 C ATOM 215 OG SER A 17 -0.364 -6.554 6.034 1.00 1.93 O ATOM 0 H SER A 17 -0.639 -6.538 3.580 1.00 0.49 H new ATOM 0 HA SER A 17 -2.725 -8.353 4.447 1.00 0.58 H new ATOM 0 HB2 SER A 17 -1.501 -8.185 6.573 1.00 0.74 H new ATOM 0 HB3 SER A 17 -0.374 -8.463 5.260 1.00 0.74 H new ATOM 0 HG SER A 17 0.179 -6.256 5.274 1.00 1.93 H new ATOM 221 N LEU A 18 -3.197 -5.199 4.805 1.00 0.45 N ATOM 222 CA LEU A 18 -4.020 -4.144 5.375 1.00 0.45 C ATOM 223 C LEU A 18 -5.315 -4.044 4.571 1.00 0.50 C ATOM 224 O LEU A 18 -6.420 -4.264 5.074 1.00 0.84 O ATOM 225 CB LEU A 18 -3.275 -2.787 5.356 1.00 0.73 C ATOM 226 CG LEU A 18 -3.442 -1.955 6.629 1.00 0.54 C ATOM 227 CD1 LEU A 18 -4.896 -1.900 7.105 1.00 1.30 C ATOM 228 CD2 LEU A 18 -2.516 -2.457 7.746 1.00 1.26 C ATOM 0 H LEU A 18 -2.595 -4.879 4.047 1.00 0.45 H new ATOM 0 HA LEU A 18 -4.243 -4.386 6.414 1.00 0.45 H new ATOM 0 HB2 LEU A 18 -2.213 -2.972 5.194 1.00 0.73 H new ATOM 0 HB3 LEU A 18 -3.630 -2.204 4.506 1.00 0.73 H new ATOM 0 HG LEU A 18 -3.152 -0.935 6.377 1.00 0.54 H new ATOM 0 HD11 LEU A 18 -4.960 -1.298 8.011 1.00 1.30 H new ATOM 0 HD12 LEU A 18 -5.517 -1.453 6.328 1.00 1.30 H new ATOM 0 HD13 LEU A 18 -5.248 -2.910 7.315 1.00 1.30 H new ATOM 0 HD21 LEU A 18 -2.657 -1.846 8.638 1.00 1.26 H new ATOM 0 HD22 LEU A 18 -2.753 -3.496 7.976 1.00 1.26 H new ATOM 0 HD23 LEU A 18 -1.479 -2.386 7.418 1.00 1.26 H new ATOM 240 N CYS A 19 -5.151 -3.656 3.312 1.00 0.35 N ATOM 241 CA CYS A 19 -6.204 -3.307 2.388 1.00 0.33 C ATOM 242 C CYS A 19 -6.672 -4.615 1.788 1.00 0.52 C ATOM 243 O CYS A 19 -5.841 -5.444 1.410 1.00 1.06 O ATOM 244 CB CYS A 19 -5.665 -2.449 1.246 1.00 0.26 C ATOM 245 SG CYS A 19 -4.773 -0.986 1.740 1.00 0.29 S ATOM 0 H CYS A 19 -4.225 -3.575 2.893 1.00 0.35 H new ATOM 0 HA CYS A 19 -6.990 -2.754 2.901 1.00 0.33 H new ATOM 0 HB2 CYS A 19 -5.008 -3.064 0.632 1.00 0.26 H new ATOM 0 HB3 CYS A 19 -6.501 -2.148 0.615 1.00 0.26 H new ATOM 250 N THR A 20 -7.976 -4.816 1.662 1.00 0.40 N ATOM 251 CA THR A 20 -8.460 -6.143 1.340 1.00 0.57 C ATOM 252 C THR A 20 -7.997 -6.545 -0.057 1.00 0.51 C ATOM 253 O THR A 20 -7.189 -7.462 -0.172 1.00 0.88 O ATOM 254 CB THR A 20 -9.973 -6.232 1.532 1.00 0.91 C ATOM 255 OG1 THR A 20 -10.275 -6.027 2.899 1.00 1.44 O ATOM 256 CG2 THR A 20 -10.412 -7.629 1.101 1.00 1.58 C ATOM 0 H THR A 20 -8.695 -4.101 1.774 1.00 0.40 H new ATOM 0 HA THR A 20 -8.030 -6.867 2.032 1.00 0.57 H new ATOM 0 HB THR A 20 -10.492 -5.477 0.941 1.00 0.91 H new ATOM 0 HG1 THR A 20 -11.245 -6.081 3.031 1.00 1.44 H new ATOM 0 HG21 THR A 20 -11.490 -7.726 1.226 1.00 1.58 H new ATOM 0 HG22 THR A 20 -10.152 -7.785 0.054 1.00 1.58 H new ATOM 0 HG23 THR A 20 -9.907 -8.375 1.715 1.00 1.58 H new ATOM 264 N GLU A 21 -8.523 -5.862 -1.078 1.00 0.46 N ATOM 265 CA GLU A 21 -8.292 -5.959 -2.513 1.00 0.54 C ATOM 266 C GLU A 21 -9.597 -5.553 -3.189 1.00 0.85 C ATOM 267 O GLU A 21 -10.664 -5.786 -2.625 1.00 1.21 O ATOM 268 CB GLU A 21 -7.866 -7.359 -2.967 1.00 0.59 C ATOM 269 CG GLU A 21 -7.415 -7.392 -4.428 1.00 1.33 C ATOM 270 CD GLU A 21 -6.317 -8.410 -4.614 1.00 1.89 C ATOM 271 OE1 GLU A 21 -6.604 -9.614 -4.457 1.00 2.29 O ATOM 272 OE2 GLU A 21 -5.180 -7.962 -4.886 1.00 3.15 O ATOM 0 H GLU A 21 -9.211 -5.134 -0.885 1.00 0.46 H new ATOM 0 HA GLU A 21 -7.464 -5.306 -2.789 1.00 0.54 H new ATOM 0 HB2 GLU A 21 -7.053 -7.711 -2.332 1.00 0.59 H new ATOM 0 HB3 GLU A 21 -8.698 -8.050 -2.832 1.00 0.59 H new ATOM 0 HG2 GLU A 21 -8.260 -7.637 -5.071 1.00 1.33 H new ATOM 0 HG3 GLU A 21 -7.061 -6.406 -4.729 1.00 1.33 H new ATOM 279 N GLY A 22 -9.519 -4.915 -4.352 1.00 0.99 N ATOM 280 CA GLY A 22 -10.673 -4.513 -5.141 1.00 1.32 C ATOM 281 C GLY A 22 -10.455 -3.088 -5.620 1.00 1.13 C ATOM 282 O GLY A 22 -10.574 -2.789 -6.807 1.00 2.17 O ATOM 0 H GLY A 22 -8.630 -4.658 -4.780 1.00 0.99 H new ATOM 0 HA2 GLY A 22 -10.803 -5.183 -5.991 1.00 1.32 H new ATOM 0 HA3 GLY A 22 -11.582 -4.577 -4.543 1.00 1.32 H new ATOM 286 N GLU A 23 -10.012 -2.239 -4.697 1.00 0.99 N ATOM 287 CA GLU A 23 -9.816 -0.817 -4.922 1.00 0.73 C ATOM 288 C GLU A 23 -8.937 -0.237 -3.816 1.00 0.52 C ATOM 289 O GLU A 23 -8.022 0.533 -4.093 1.00 0.55 O ATOM 290 CB GLU A 23 -11.173 -0.104 -5.015 1.00 0.95 C ATOM 291 CG GLU A 23 -11.989 -0.130 -3.717 1.00 2.41 C ATOM 292 CD GLU A 23 -13.394 0.367 -3.962 1.00 3.26 C ATOM 293 OE1 GLU A 23 -13.551 1.550 -4.335 1.00 3.38 O ATOM 294 OE2 GLU A 23 -14.314 -0.454 -3.771 1.00 4.50 O ATOM 0 H GLU A 23 -9.774 -2.532 -3.749 1.00 0.99 H new ATOM 0 HA GLU A 23 -9.303 -0.661 -5.871 1.00 0.73 H new ATOM 0 HB2 GLU A 23 -11.006 0.933 -5.305 1.00 0.95 H new ATOM 0 HB3 GLU A 23 -11.760 -0.566 -5.809 1.00 0.95 H new ATOM 0 HG2 GLU A 23 -12.020 -1.145 -3.321 1.00 2.41 H new ATOM 0 HG3 GLU A 23 -11.504 0.491 -2.964 1.00 2.41 H new ATOM 301 N ASP A 24 -9.165 -0.644 -2.561 1.00 0.54 N ATOM 302 CA ASP A 24 -8.468 -0.061 -1.436 1.00 0.64 C ATOM 303 C ASP A 24 -6.981 -0.338 -1.576 1.00 0.49 C ATOM 304 O ASP A 24 -6.148 0.563 -1.480 1.00 0.55 O ATOM 305 CB ASP A 24 -8.988 -0.686 -0.142 1.00 0.97 C ATOM 306 CG ASP A 24 -8.874 0.265 1.034 1.00 1.36 C ATOM 307 OD1 ASP A 24 -8.298 1.362 0.894 1.00 2.62 O ATOM 308 OD2 ASP A 24 -9.459 -0.077 2.083 1.00 1.75 O ATOM 0 H ASP A 24 -9.830 -1.376 -2.312 1.00 0.54 H new ATOM 0 HA ASP A 24 -8.638 1.015 -1.411 1.00 0.64 H new ATOM 0 HB2 ASP A 24 -10.030 -0.977 -0.273 1.00 0.97 H new ATOM 0 HB3 ASP A 24 -8.427 -1.596 0.072 1.00 0.97 H new ATOM 313 N ARG A 25 -6.665 -1.612 -1.854 1.00 0.43 N ATOM 314 CA ARG A 25 -5.315 -1.991 -2.213 1.00 0.37 C ATOM 315 C ARG A 25 -4.805 -1.038 -3.267 1.00 0.34 C ATOM 316 O ARG A 25 -3.795 -0.410 -3.016 1.00 0.37 O ATOM 317 CB ARG A 25 -5.197 -3.414 -2.766 1.00 0.57 C ATOM 318 CG ARG A 25 -5.035 -4.427 -1.641 1.00 0.52 C ATOM 319 CD ARG A 25 -4.674 -5.801 -2.194 1.00 0.66 C ATOM 320 NE ARG A 25 -4.642 -6.763 -1.093 1.00 0.47 N ATOM 321 CZ ARG A 25 -4.257 -8.040 -1.196 1.00 0.62 C ATOM 322 NH1 ARG A 25 -4.016 -8.566 -2.401 1.00 1.06 N ATOM 323 NH2 ARG A 25 -4.101 -8.756 -0.088 1.00 0.84 N ATOM 0 H ARG A 25 -7.331 -2.384 -1.834 1.00 0.43 H new ATOM 0 HA ARG A 25 -4.729 -1.950 -1.295 1.00 0.37 H new ATOM 0 HB2 ARG A 25 -6.084 -3.655 -3.351 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -4.343 -3.476 -3.441 1.00 0.57 H new ATOM 0 HG2 ARG A 25 -4.258 -4.092 -0.953 1.00 0.52 H new ATOM 0 HG3 ARG A 25 -5.961 -4.492 -1.069 1.00 0.52 H new ATOM 0 HD2 ARG A 25 -5.404 -6.109 -2.943 1.00 0.66 H new ATOM 0 HD3 ARG A 25 -3.704 -5.764 -2.690 1.00 0.66 H new ATOM 0 HE ARG A 25 -4.937 -6.434 -0.174 1.00 0.47 H new ATOM 0 HH11 ARG A 25 -4.126 -7.994 -3.238 1.00 1.06 H new ATOM 0 HH12 ARG A 25 -3.722 -9.539 -2.483 1.00 1.06 H new ATOM 0 HH21 ARG A 25 -4.274 -8.331 0.823 1.00 0.84 H new ATOM 0 HH22 ARG A 25 -3.808 -9.731 -0.148 1.00 0.84 H new ATOM 337 N THR A 26 -5.488 -0.936 -4.406 1.00 0.41 N ATOM 338 CA THR A 26 -4.992 -0.197 -5.556 1.00 0.41 C ATOM 339 C THR A 26 -4.283 1.093 -5.135 1.00 0.29 C ATOM 340 O THR A 26 -3.093 1.232 -5.390 1.00 0.35 O ATOM 341 CB THR A 26 -6.125 0.051 -6.562 1.00 0.53 C ATOM 342 OG1 THR A 26 -6.782 -1.176 -6.864 1.00 0.74 O ATOM 343 CG2 THR A 26 -5.565 0.687 -7.837 1.00 0.77 C ATOM 0 H THR A 26 -6.401 -1.365 -4.553 1.00 0.41 H new ATOM 0 HA THR A 26 -4.238 -0.804 -6.058 1.00 0.41 H new ATOM 0 HB THR A 26 -6.850 0.736 -6.122 1.00 0.53 H new ATOM 0 HG1 THR A 26 -7.505 -1.011 -7.505 1.00 0.74 H new ATOM 0 HG21 THR A 26 -6.376 0.859 -8.544 1.00 0.77 H new ATOM 0 HG22 THR A 26 -5.090 1.637 -7.591 1.00 0.77 H new ATOM 0 HG23 THR A 26 -4.829 0.019 -8.284 1.00 0.77 H new ATOM 351 N GLY A 27 -4.971 2.007 -4.455 1.00 0.34 N ATOM 352 CA GLY A 27 -4.363 3.257 -4.021 1.00 0.40 C ATOM 353 C GLY A 27 -3.109 3.032 -3.172 1.00 0.43 C ATOM 354 O GLY A 27 -2.028 3.548 -3.469 1.00 0.70 O ATOM 0 H GLY A 27 -5.951 1.903 -4.193 1.00 0.34 H new ATOM 0 HA2 GLY A 27 -4.104 3.855 -4.895 1.00 0.40 H new ATOM 0 HA3 GLY A 27 -5.090 3.831 -3.446 1.00 0.40 H new ATOM 358 N CYS A 28 -3.267 2.254 -2.105 1.00 0.28 N ATOM 359 CA CYS A 28 -2.229 1.975 -1.117 1.00 0.29 C ATOM 360 C CYS A 28 -0.984 1.410 -1.794 1.00 0.33 C ATOM 361 O CYS A 28 0.148 1.821 -1.546 1.00 0.49 O ATOM 362 CB CYS A 28 -2.811 0.972 -0.116 1.00 0.30 C ATOM 363 SG CYS A 28 -1.802 0.564 1.324 1.00 0.53 S ATOM 0 H CYS A 28 -4.149 1.785 -1.897 1.00 0.28 H new ATOM 0 HA CYS A 28 -1.928 2.889 -0.605 1.00 0.29 H new ATOM 0 HB2 CYS A 28 -3.764 1.364 0.239 1.00 0.30 H new ATOM 0 HB3 CYS A 28 -3.026 0.047 -0.651 1.00 0.30 H new ATOM 368 N TYR A 29 -1.219 0.443 -2.667 1.00 0.28 N ATOM 369 CA TYR A 29 -0.214 -0.317 -3.362 1.00 0.29 C ATOM 370 C TYR A 29 0.485 0.645 -4.317 1.00 0.28 C ATOM 371 O TYR A 29 1.685 0.852 -4.193 1.00 0.27 O ATOM 372 CB TYR A 29 -0.882 -1.498 -4.090 1.00 0.35 C ATOM 373 CG TYR A 29 -0.169 -2.811 -3.891 1.00 0.40 C ATOM 374 CD1 TYR A 29 1.005 -3.085 -4.608 1.00 0.61 C ATOM 375 CD2 TYR A 29 -0.641 -3.727 -2.927 1.00 0.58 C ATOM 376 CE1 TYR A 29 1.693 -4.280 -4.369 1.00 0.82 C ATOM 377 CE2 TYR A 29 0.082 -4.901 -2.655 1.00 0.47 C ATOM 378 CZ TYR A 29 1.263 -5.165 -3.363 1.00 0.63 C ATOM 379 OH TYR A 29 2.104 -6.166 -2.987 1.00 1.12 O ATOM 0 H TYR A 29 -2.167 0.159 -2.916 1.00 0.28 H new ATOM 0 HA TYR A 29 0.525 -0.747 -2.686 1.00 0.29 H new ATOM 0 HB2 TYR A 29 -1.910 -1.595 -3.740 1.00 0.35 H new ATOM 0 HB3 TYR A 29 -0.928 -1.277 -5.156 1.00 0.35 H new ATOM 0 HD1 TYR A 29 1.375 -2.380 -5.338 1.00 0.61 H new ATOM 0 HD2 TYR A 29 -1.560 -3.525 -2.397 1.00 0.58 H new ATOM 0 HE1 TYR A 29 2.562 -4.525 -4.962 1.00 0.82 H new ATOM 0 HE2 TYR A 29 -0.270 -5.595 -1.906 1.00 0.47 H new ATOM 0 HH TYR A 29 3.022 -5.934 -3.239 1.00 1.12 H new ATOM 389 N MET A 30 -0.278 1.268 -5.224 1.00 0.31 N ATOM 390 CA MET A 30 0.189 2.250 -6.199 1.00 0.33 C ATOM 391 C MET A 30 1.128 3.264 -5.552 1.00 0.34 C ATOM 392 O MET A 30 2.147 3.635 -6.135 1.00 0.39 O ATOM 393 CB MET A 30 -1.002 2.986 -6.822 1.00 0.34 C ATOM 394 CG MET A 30 -1.800 2.099 -7.790 1.00 0.41 C ATOM 395 SD MET A 30 -1.479 2.317 -9.553 1.00 1.22 S ATOM 396 CE MET A 30 -2.018 4.030 -9.746 1.00 2.90 C ATOM 0 H MET A 30 -1.280 1.091 -5.298 1.00 0.31 H new ATOM 0 HA MET A 30 0.735 1.714 -6.976 1.00 0.33 H new ATOM 0 HB2 MET A 30 -1.662 3.339 -6.030 1.00 0.34 H new ATOM 0 HB3 MET A 30 -0.643 3.867 -7.354 1.00 0.34 H new ATOM 0 HG2 MET A 30 -1.603 1.057 -7.536 1.00 0.41 H new ATOM 0 HG3 MET A 30 -2.861 2.275 -7.614 1.00 0.41 H new ATOM 0 HE1 MET A 30 -2.297 4.209 -10.784 1.00 2.90 H new ATOM 0 HE2 MET A 30 -2.877 4.216 -9.102 1.00 2.90 H new ATOM 0 HE3 MET A 30 -1.205 4.701 -9.468 1.00 2.90 H new ATOM 406 N TYR A 31 0.784 3.717 -4.346 1.00 0.35 N ATOM 407 CA TYR A 31 1.651 4.602 -3.598 1.00 0.37 C ATOM 408 C TYR A 31 3.028 3.966 -3.453 1.00 0.36 C ATOM 409 O TYR A 31 3.960 4.431 -4.097 1.00 0.42 O ATOM 410 CB TYR A 31 1.005 4.963 -2.257 1.00 0.42 C ATOM 411 CG TYR A 31 1.740 5.992 -1.423 1.00 0.47 C ATOM 412 CD1 TYR A 31 2.849 5.616 -0.638 1.00 0.43 C ATOM 413 CD2 TYR A 31 1.148 7.252 -1.215 1.00 0.95 C ATOM 414 CE1 TYR A 31 3.375 6.498 0.318 1.00 0.70 C ATOM 415 CE2 TYR A 31 1.616 8.090 -0.190 1.00 1.38 C ATOM 416 CZ TYR A 31 2.735 7.719 0.571 1.00 1.21 C ATOM 417 OH TYR A 31 3.229 8.542 1.536 1.00 1.70 O ATOM 0 H TYR A 31 -0.089 3.481 -3.874 1.00 0.35 H new ATOM 0 HA TYR A 31 1.790 5.540 -4.135 1.00 0.37 H new ATOM 0 HB2 TYR A 31 -0.002 5.332 -2.449 1.00 0.42 H new ATOM 0 HB3 TYR A 31 0.904 4.052 -1.668 1.00 0.42 H new ATOM 0 HD1 TYR A 31 3.297 4.643 -0.773 1.00 0.43 H new ATOM 0 HD2 TYR A 31 0.332 7.575 -1.845 1.00 0.95 H new ATOM 0 HE1 TYR A 31 4.273 6.236 0.859 1.00 0.70 H new ATOM 0 HE2 TYR A 31 1.113 9.024 0.013 1.00 1.38 H new ATOM 0 HH TYR A 31 2.677 9.350 1.591 1.00 1.70 H new ATOM 427 N ILE A 32 3.185 2.927 -2.635 1.00 0.32 N ATOM 428 CA ILE A 32 4.480 2.284 -2.392 1.00 0.30 C ATOM 429 C ILE A 32 5.174 1.968 -3.708 1.00 0.34 C ATOM 430 O ILE A 32 6.341 2.299 -3.915 1.00 0.34 O ATOM 431 CB ILE A 32 4.244 1.002 -1.591 1.00 0.31 C ATOM 432 CG1 ILE A 32 4.022 1.383 -0.131 1.00 0.61 C ATOM 433 CG2 ILE A 32 5.416 0.012 -1.645 1.00 0.57 C ATOM 434 CD1 ILE A 32 3.080 0.386 0.503 1.00 0.34 C ATOM 0 H ILE A 32 2.415 2.503 -2.118 1.00 0.32 H new ATOM 0 HA ILE A 32 5.125 2.958 -1.829 1.00 0.30 H new ATOM 0 HB ILE A 32 3.381 0.507 -2.036 1.00 0.31 H new ATOM 0 HG12 ILE A 32 4.972 1.395 0.403 1.00 0.61 H new ATOM 0 HG13 ILE A 32 3.606 2.388 -0.064 1.00 0.61 H new ATOM 0 HG21 ILE A 32 5.174 -0.871 -1.054 1.00 0.57 H new ATOM 0 HG22 ILE A 32 5.597 -0.282 -2.679 1.00 0.57 H new ATOM 0 HG23 ILE A 32 6.311 0.485 -1.241 1.00 0.57 H new ATOM 0 HD11 ILE A 32 2.917 0.653 1.547 1.00 0.34 H new ATOM 0 HD12 ILE A 32 2.128 0.397 -0.027 1.00 0.34 H new ATOM 0 HD13 ILE A 32 3.515 -0.612 0.447 1.00 0.34 H new ATOM 446 N TYR A 33 4.409 1.352 -4.591 1.00 0.40 N ATOM 447 CA TYR A 33 4.772 0.915 -5.916 1.00 0.42 C ATOM 448 C TYR A 33 5.440 2.066 -6.684 1.00 0.47 C ATOM 449 O TYR A 33 6.308 1.808 -7.516 1.00 0.62 O ATOM 450 CB TYR A 33 3.467 0.405 -6.533 1.00 0.35 C ATOM 451 CG TYR A 33 3.515 -0.266 -7.882 1.00 0.44 C ATOM 452 CD1 TYR A 33 4.002 -1.583 -7.957 1.00 0.59 C ATOM 453 CD2 TYR A 33 2.756 0.249 -8.949 1.00 0.92 C ATOM 454 CE1 TYR A 33 3.933 -2.285 -9.167 1.00 0.79 C ATOM 455 CE2 TYR A 33 2.542 -0.529 -10.098 1.00 1.16 C ATOM 456 CZ TYR A 33 3.171 -1.778 -10.222 1.00 0.94 C ATOM 457 OH TYR A 33 2.934 -2.567 -11.308 1.00 1.42 O ATOM 0 H TYR A 33 3.437 1.129 -4.376 1.00 0.40 H new ATOM 0 HA TYR A 33 5.515 0.117 -5.934 1.00 0.42 H new ATOM 0 HB2 TYR A 33 3.023 -0.299 -5.830 1.00 0.35 H new ATOM 0 HB3 TYR A 33 2.785 1.252 -6.610 1.00 0.35 H new ATOM 0 HD1 TYR A 33 4.429 -2.052 -7.083 1.00 0.59 H new ATOM 0 HD2 TYR A 33 2.338 1.243 -8.884 1.00 0.92 H new ATOM 0 HE1 TYR A 33 4.468 -3.216 -9.284 1.00 0.79 H new ATOM 0 HE2 TYR A 33 1.895 -0.168 -10.884 1.00 1.16 H new ATOM 0 HH TYR A 33 2.389 -2.075 -11.957 1.00 1.42 H new ATOM 467 N SER A 34 5.108 3.324 -6.366 1.00 0.46 N ATOM 468 CA SER A 34 5.761 4.500 -6.922 1.00 0.58 C ATOM 469 C SER A 34 6.336 5.477 -5.884 1.00 0.48 C ATOM 470 O SER A 34 6.589 6.637 -6.191 1.00 0.76 O ATOM 471 CB SER A 34 4.739 5.196 -7.804 1.00 0.87 C ATOM 472 OG SER A 34 4.483 4.399 -8.950 1.00 1.42 O ATOM 0 H SER A 34 4.365 3.549 -5.704 1.00 0.46 H new ATOM 0 HA SER A 34 6.636 4.165 -7.480 1.00 0.58 H new ATOM 0 HB2 SER A 34 3.816 5.361 -7.249 1.00 0.87 H new ATOM 0 HB3 SER A 34 5.109 6.176 -8.105 1.00 0.87 H new ATOM 0 HG SER A 34 3.822 4.847 -9.519 1.00 1.42 H new ATOM 478 N ASN A 35 6.524 5.047 -4.647 1.00 0.43 N ATOM 479 CA ASN A 35 7.031 5.861 -3.536 1.00 0.58 C ATOM 480 C ASN A 35 8.154 5.174 -2.766 1.00 0.70 C ATOM 481 O ASN A 35 8.730 5.786 -1.863 1.00 1.26 O ATOM 482 CB ASN A 35 5.914 6.178 -2.536 1.00 0.68 C ATOM 483 CG ASN A 35 5.077 7.385 -2.938 1.00 0.71 C ATOM 484 OD1 ASN A 35 5.277 8.490 -2.443 1.00 0.90 O ATOM 485 ND2 ASN A 35 4.114 7.198 -3.825 1.00 0.62 N ATOM 0 H ASN A 35 6.322 4.086 -4.371 1.00 0.43 H new ATOM 0 HA ASN A 35 7.417 6.772 -3.993 1.00 0.58 H new ATOM 0 HB2 ASN A 35 5.264 5.309 -2.439 1.00 0.68 H new ATOM 0 HB3 ASN A 35 6.353 6.358 -1.555 1.00 0.68 H new ATOM 0 HD21 ASN A 35 3.523 7.979 -4.108 1.00 0.62 H new ATOM 0 HD22 ASN A 35 3.963 6.272 -4.226 1.00 0.62 H new ATOM 492 N CYS A 36 8.441 3.907 -3.062 1.00 0.34 N ATOM 493 CA CYS A 36 9.383 3.084 -2.302 1.00 0.38 C ATOM 494 C CYS A 36 10.451 2.492 -3.220 1.00 0.41 C ATOM 495 O CYS A 36 10.164 2.221 -4.387 1.00 0.45 O ATOM 496 CB CYS A 36 8.605 1.982 -1.576 1.00 0.39 C ATOM 497 SG CYS A 36 9.184 1.543 0.072 1.00 0.86 S ATOM 0 H CYS A 36 8.019 3.415 -3.849 1.00 0.34 H new ATOM 0 HA CYS A 36 9.897 3.703 -1.567 1.00 0.38 H new ATOM 0 HB2 CYS A 36 7.563 2.293 -1.500 1.00 0.39 H new ATOM 0 HB3 CYS A 36 8.626 1.085 -2.195 1.00 0.39 H new ATOM 502 N PRO A 37 11.706 2.347 -2.770 1.00 0.54 N ATOM 503 CA PRO A 37 12.781 1.893 -3.629 1.00 0.77 C ATOM 504 C PRO A 37 12.694 0.376 -3.822 1.00 0.99 C ATOM 505 O PRO A 37 12.301 -0.335 -2.899 1.00 1.21 O ATOM 506 CB PRO A 37 14.062 2.287 -2.905 1.00 1.07 C ATOM 507 CG PRO A 37 13.677 2.250 -1.428 1.00 0.90 C ATOM 508 CD PRO A 37 12.209 2.676 -1.446 1.00 0.67 C ATOM 0 HA PRO A 37 12.736 2.335 -4.624 1.00 0.77 H new ATOM 0 HB2 PRO A 37 14.874 1.593 -3.124 1.00 1.07 H new ATOM 0 HB3 PRO A 37 14.401 3.279 -3.205 1.00 1.07 H new ATOM 0 HG2 PRO A 37 13.803 1.254 -1.003 1.00 0.90 H new ATOM 0 HG3 PRO A 37 14.288 2.930 -0.834 1.00 0.90 H new ATOM 0 HD2 PRO A 37 11.643 2.154 -0.674 1.00 0.67 H new ATOM 0 HD3 PRO A 37 12.111 3.743 -1.247 1.00 0.67 H new ATOM 516 N PRO A 38 13.126 -0.165 -4.968 1.00 1.25 N ATOM 517 CA PRO A 38 13.850 0.525 -6.023 1.00 1.46 C ATOM 518 C PRO A 38 12.896 1.109 -7.066 1.00 1.33 C ATOM 519 O PRO A 38 13.291 1.289 -8.218 1.00 1.50 O ATOM 520 CB PRO A 38 14.724 -0.571 -6.639 1.00 1.94 C ATOM 521 CG PRO A 38 13.812 -1.795 -6.552 1.00 2.01 C ATOM 522 CD PRO A 38 13.083 -1.594 -5.226 1.00 1.62 C ATOM 0 HA PRO A 38 14.426 1.371 -5.648 1.00 1.46 H new ATOM 0 HB2 PRO A 38 15.001 -0.341 -7.668 1.00 1.94 H new ATOM 0 HB3 PRO A 38 15.651 -0.713 -6.084 1.00 1.94 H new ATOM 0 HG2 PRO A 38 13.117 -1.840 -7.391 1.00 2.01 H new ATOM 0 HG3 PRO A 38 14.383 -2.724 -6.561 1.00 2.01 H new ATOM 0 HD2 PRO A 38 12.055 -1.950 -5.286 1.00 1.62 H new ATOM 0 HD3 PRO A 38 13.567 -2.152 -4.424 1.00 1.62 H new ATOM 530 N TYR A 39 11.645 1.390 -6.704 1.00 1.19 N ATOM 531 CA TYR A 39 10.654 1.849 -7.654 1.00 1.23 C ATOM 532 C TYR A 39 10.715 3.374 -7.710 1.00 1.33 C ATOM 533 O TYR A 39 11.258 3.920 -8.675 1.00 1.76 O ATOM 534 CB TYR A 39 9.274 1.298 -7.267 1.00 1.15 C ATOM 535 CG TYR A 39 9.276 -0.088 -6.643 1.00 1.34 C ATOM 536 CD1 TYR A 39 9.889 -1.166 -7.309 1.00 2.01 C ATOM 537 CD2 TYR A 39 8.559 -0.325 -5.453 1.00 0.96 C ATOM 538 CE1 TYR A 39 9.773 -2.470 -6.800 1.00 2.21 C ATOM 539 CE2 TYR A 39 8.407 -1.635 -4.971 1.00 1.16 C ATOM 540 CZ TYR A 39 8.991 -2.709 -5.660 1.00 1.73 C ATOM 541 OH TYR A 39 8.823 -3.987 -5.222 1.00 1.98 O ATOM 0 H TYR A 39 11.299 1.304 -5.748 1.00 1.19 H new ATOM 0 HA TYR A 39 10.855 1.477 -8.659 1.00 1.23 H new ATOM 0 HB2 TYR A 39 8.808 1.992 -6.568 1.00 1.15 H new ATOM 0 HB3 TYR A 39 8.648 1.275 -8.159 1.00 1.15 H new ATOM 0 HD1 TYR A 39 10.451 -0.990 -8.215 1.00 2.01 H new ATOM 0 HD2 TYR A 39 8.126 0.502 -4.911 1.00 0.96 H new ATOM 0 HE1 TYR A 39 10.285 -3.288 -7.286 1.00 2.21 H new ATOM 0 HE2 TYR A 39 7.840 -1.816 -4.070 1.00 1.16 H new ATOM 0 HH TYR A 39 8.080 -4.019 -4.583 1.00 1.98 H new ATOM 551 N VAL A 40 10.210 4.021 -6.653 1.00 1.14 N ATOM 552 CA VAL A 40 9.933 5.450 -6.555 1.00 1.51 C ATOM 553 C VAL A 40 9.460 6.032 -7.896 1.00 2.70 C ATOM 554 O VAL A 40 8.789 5.343 -8.663 1.00 3.60 O ATOM 555 CB VAL A 40 11.090 6.213 -5.869 1.00 1.29 C ATOM 556 CG1 VAL A 40 11.112 5.943 -4.365 1.00 1.90 C ATOM 557 CG2 VAL A 40 12.473 5.846 -6.396 1.00 2.20 C ATOM 558 OXT VAL A 40 9.648 7.215 -8.165 1.00 3.70 O ATOM 0 H VAL A 40 9.971 3.526 -5.794 1.00 1.14 H new ATOM 0 HA VAL A 40 9.084 5.595 -5.887 1.00 1.51 H new ATOM 0 HB VAL A 40 10.891 7.261 -6.093 1.00 1.29 H new ATOM 0 HG11 VAL A 40 11.936 6.492 -3.909 1.00 1.90 H new ATOM 0 HG12 VAL A 40 10.170 6.268 -3.923 1.00 1.90 H new ATOM 0 HG13 VAL A 40 11.246 4.876 -4.189 1.00 1.90 H new ATOM 0 HG21 VAL A 40 13.230 6.423 -5.865 1.00 2.20 H new ATOM 0 HG22 VAL A 40 12.652 4.782 -6.239 1.00 2.20 H new ATOM 0 HG23 VAL A 40 12.528 6.070 -7.461 1.00 2.20 H new TER 568 VAL A 40