USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 258 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 Set 1.1: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.36 K(o=0.36,f=-0.89) USER MOD Single : A 5 GLN : amide:sc= -0.124 K(o=-0.12,f=-0.84) USER MOD Single : A 9 GLN : amide:sc= 0.191 K(o=0.19,f=-0.31) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 32:sc= 1.01 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -150:sc= 0.841 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -171:sc= 0 (180deg=-0.119) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 24:sc= 0.123 USER MOD Single : A 39 TYR OH : rot 171:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -6.510 2.496 7.843 1.00 0.76 N ATOM 16 CA ALA A 2 -5.260 1.836 8.175 1.00 0.63 C ATOM 17 C ALA A 2 -4.544 1.470 6.884 1.00 0.65 C ATOM 18 O ALA A 2 -3.338 1.659 6.783 1.00 0.61 O ATOM 19 CB ALA A 2 -5.485 0.571 8.991 1.00 1.10 C ATOM 0 HA ALA A 2 -4.663 2.521 8.776 1.00 0.63 H new ATOM 0 HB1 ALA A 2 -4.524 0.109 9.218 1.00 1.10 H new ATOM 0 HB2 ALA A 2 -5.995 0.824 9.921 1.00 1.10 H new ATOM 0 HB3 ALA A 2 -6.097 -0.126 8.420 1.00 1.10 H new ATOM 25 N CYS A 3 -5.281 0.943 5.907 1.00 0.90 N ATOM 26 CA CYS A 3 -4.811 0.721 4.545 1.00 0.97 C ATOM 27 C CYS A 3 -3.855 1.814 4.084 1.00 0.93 C ATOM 28 O CYS A 3 -2.672 1.565 3.872 1.00 0.88 O ATOM 29 CB CYS A 3 -5.995 0.671 3.590 1.00 1.19 C ATOM 30 SG CYS A 3 -5.506 0.516 1.870 1.00 1.02 S ATOM 0 H CYS A 3 -6.248 0.651 6.048 1.00 0.90 H new ATOM 0 HA CYS A 3 -4.275 -0.228 4.540 1.00 0.97 H new ATOM 0 HB2 CYS A 3 -6.634 -0.171 3.857 1.00 1.19 H new ATOM 0 HB3 CYS A 3 -6.591 1.575 3.712 1.00 1.19 H new ATOM 35 N GLU A 4 -4.325 3.048 3.971 1.00 1.00 N ATOM 36 CA GLU A 4 -3.431 4.116 3.526 1.00 1.06 C ATOM 37 C GLU A 4 -2.267 4.362 4.503 1.00 0.86 C ATOM 38 O GLU A 4 -1.199 4.824 4.098 1.00 0.83 O ATOM 39 CB GLU A 4 -4.182 5.399 3.160 1.00 1.32 C ATOM 40 CG GLU A 4 -5.132 5.921 4.240 1.00 2.19 C ATOM 41 CD GLU A 4 -5.224 7.423 4.163 1.00 2.60 C ATOM 42 OE1 GLU A 4 -5.816 7.940 3.191 1.00 3.00 O ATOM 43 OE2 GLU A 4 -4.605 8.074 5.027 1.00 3.79 O ATOM 0 H GLU A 4 -5.284 3.332 4.172 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.974 3.763 2.601 1.00 1.06 H new ATOM 0 HB2 GLU A 4 -3.453 6.177 2.931 1.00 1.32 H new ATOM 0 HB3 GLU A 4 -4.754 5.221 2.249 1.00 1.32 H new ATOM 0 HG2 GLU A 4 -6.121 5.481 4.110 1.00 2.19 H new ATOM 0 HG3 GLU A 4 -4.776 5.620 5.225 1.00 2.19 H new ATOM 50 N GLN A 5 -2.446 4.079 5.794 1.00 0.82 N ATOM 51 CA GLN A 5 -1.361 4.138 6.771 1.00 0.73 C ATOM 52 C GLN A 5 -0.280 3.120 6.384 1.00 0.60 C ATOM 53 O GLN A 5 0.916 3.390 6.469 1.00 0.67 O ATOM 54 CB GLN A 5 -1.904 3.915 8.193 1.00 0.76 C ATOM 55 CG GLN A 5 -1.115 4.695 9.255 1.00 1.41 C ATOM 56 CD GLN A 5 -1.373 6.200 9.204 1.00 2.69 C ATOM 57 OE1 GLN A 5 -2.476 6.643 8.891 1.00 3.81 O ATOM 58 NE2 GLN A 5 -0.383 7.018 9.536 1.00 3.77 N ATOM 0 H GLN A 5 -3.345 3.803 6.190 1.00 0.82 H new ATOM 0 HA GLN A 5 -0.905 5.128 6.767 1.00 0.73 H new ATOM 0 HB2 GLN A 5 -2.951 4.216 8.230 1.00 0.76 H new ATOM 0 HB3 GLN A 5 -1.870 2.851 8.428 1.00 0.76 H new ATOM 0 HG2 GLN A 5 -1.379 4.320 10.244 1.00 1.41 H new ATOM 0 HG3 GLN A 5 -0.050 4.510 9.117 1.00 1.41 H new ATOM 0 HE21 GLN A 5 0.528 6.638 9.794 1.00 3.77 H new ATOM 0 HE22 GLN A 5 -0.533 8.027 9.533 1.00 3.77 H new ATOM 67 N ALA A 6 -0.703 1.955 5.904 1.00 0.53 N ATOM 68 CA ALA A 6 0.179 0.936 5.374 1.00 0.51 C ATOM 69 C ALA A 6 1.085 1.532 4.296 1.00 0.51 C ATOM 70 O ALA A 6 2.299 1.338 4.306 1.00 0.58 O ATOM 71 CB ALA A 6 -0.664 -0.207 4.804 1.00 0.56 C ATOM 0 H ALA A 6 -1.688 1.693 5.875 1.00 0.53 H new ATOM 0 HA ALA A 6 0.814 0.548 6.170 1.00 0.51 H new ATOM 0 HB1 ALA A 6 -0.007 -0.979 4.403 1.00 0.56 H new ATOM 0 HB2 ALA A 6 -1.283 -0.632 5.594 1.00 0.56 H new ATOM 0 HB3 ALA A 6 -1.304 0.175 4.008 1.00 0.56 H new ATOM 77 N ALA A 7 0.497 2.270 3.356 1.00 0.48 N ATOM 78 CA ALA A 7 1.265 2.872 2.279 1.00 0.48 C ATOM 79 C ALA A 7 2.210 3.945 2.774 1.00 0.48 C ATOM 80 O ALA A 7 3.359 4.002 2.341 1.00 0.46 O ATOM 81 CB ALA A 7 0.376 3.346 1.143 1.00 0.49 C ATOM 0 H ALA A 7 -0.504 2.462 3.322 1.00 0.48 H new ATOM 0 HA ALA A 7 1.898 2.087 1.865 1.00 0.48 H new ATOM 0 HB1 ALA A 7 0.991 3.789 0.360 1.00 0.49 H new ATOM 0 HB2 ALA A 7 -0.176 2.499 0.735 1.00 0.49 H new ATOM 0 HB3 ALA A 7 -0.327 4.091 1.517 1.00 0.49 H new ATOM 87 N ILE A 8 1.753 4.749 3.724 1.00 0.58 N ATOM 88 CA ILE A 8 2.613 5.653 4.470 1.00 0.62 C ATOM 89 C ILE A 8 3.865 4.912 4.942 1.00 0.62 C ATOM 90 O ILE A 8 4.973 5.444 4.864 1.00 0.65 O ATOM 91 CB ILE A 8 1.809 6.283 5.627 1.00 0.74 C ATOM 92 CG1 ILE A 8 1.572 7.777 5.405 1.00 0.78 C ATOM 93 CG2 ILE A 8 2.444 6.102 7.002 1.00 0.89 C ATOM 94 CD1 ILE A 8 0.694 7.987 4.181 1.00 0.89 C ATOM 0 H ILE A 8 0.772 4.792 3.999 1.00 0.58 H new ATOM 0 HA ILE A 8 2.956 6.468 3.833 1.00 0.62 H new ATOM 0 HB ILE A 8 0.864 5.739 5.619 1.00 0.74 H new ATOM 0 HG12 ILE A 8 1.096 8.213 6.283 1.00 0.78 H new ATOM 0 HG13 ILE A 8 2.525 8.289 5.272 1.00 0.78 H new ATOM 0 HG21 ILE A 8 1.816 6.574 7.758 1.00 0.89 H new ATOM 0 HG22 ILE A 8 2.539 5.039 7.222 1.00 0.89 H new ATOM 0 HG23 ILE A 8 3.431 6.564 7.011 1.00 0.89 H new ATOM 0 HD11 ILE A 8 0.530 9.054 4.030 1.00 0.89 H new ATOM 0 HD12 ILE A 8 1.186 7.568 3.304 1.00 0.89 H new ATOM 0 HD13 ILE A 8 -0.264 7.490 4.331 1.00 0.89 H new ATOM 106 N GLN A 9 3.708 3.686 5.440 1.00 0.63 N ATOM 107 CA GLN A 9 4.825 2.931 5.970 1.00 0.66 C ATOM 108 C GLN A 9 5.810 2.492 4.880 1.00 0.56 C ATOM 109 O GLN A 9 6.923 2.089 5.213 1.00 0.62 O ATOM 110 CB GLN A 9 4.310 1.772 6.827 1.00 0.75 C ATOM 111 CG GLN A 9 5.365 1.143 7.735 1.00 0.87 C ATOM 112 CD GLN A 9 6.189 2.135 8.546 1.00 1.54 C ATOM 113 OE1 GLN A 9 5.840 2.477 9.674 1.00 2.63 O ATOM 114 NE2 GLN A 9 7.299 2.608 7.999 1.00 2.65 N ATOM 0 H GLN A 9 2.812 3.200 5.484 1.00 0.63 H new ATOM 0 HA GLN A 9 5.408 3.586 6.618 1.00 0.66 H new ATOM 0 HB2 GLN A 9 3.485 2.130 7.443 1.00 0.75 H new ATOM 0 HB3 GLN A 9 3.907 1.001 6.170 1.00 0.75 H new ATOM 0 HG2 GLN A 9 4.869 0.457 8.422 1.00 0.87 H new ATOM 0 HG3 GLN A 9 6.041 0.547 7.123 1.00 0.87 H new ATOM 0 HE21 GLN A 9 7.572 2.312 7.062 1.00 2.65 H new ATOM 0 HE22 GLN A 9 7.881 3.268 8.515 1.00 2.65 H new ATOM 123 N CYS A 10 5.439 2.574 3.600 1.00 0.48 N ATOM 124 CA CYS A 10 6.311 2.288 2.462 1.00 0.46 C ATOM 125 C CYS A 10 6.561 0.781 2.391 1.00 0.47 C ATOM 126 O CYS A 10 7.699 0.329 2.310 1.00 0.55 O ATOM 127 CB CYS A 10 7.612 3.112 2.543 1.00 0.52 C ATOM 128 SG CYS A 10 8.470 3.550 1.009 1.00 0.71 S ATOM 0 H CYS A 10 4.497 2.849 3.321 1.00 0.48 H new ATOM 0 HA CYS A 10 5.825 2.590 1.534 1.00 0.46 H new ATOM 0 HB2 CYS A 10 7.382 4.039 3.068 1.00 0.52 H new ATOM 0 HB3 CYS A 10 8.314 2.558 3.166 1.00 0.52 H new ATOM 133 N VAL A 11 5.492 -0.017 2.463 1.00 0.46 N ATOM 134 CA VAL A 11 5.559 -1.472 2.497 1.00 0.49 C ATOM 135 C VAL A 11 4.393 -2.043 1.691 1.00 0.45 C ATOM 136 O VAL A 11 3.239 -1.896 2.100 1.00 0.43 O ATOM 137 CB VAL A 11 5.521 -2.019 3.934 1.00 0.47 C ATOM 138 CG1 VAL A 11 6.747 -2.870 4.260 1.00 0.63 C ATOM 139 CG2 VAL A 11 5.432 -0.918 4.976 1.00 0.48 C ATOM 0 H VAL A 11 4.538 0.343 2.500 1.00 0.46 H new ATOM 0 HA VAL A 11 6.509 -1.779 2.060 1.00 0.49 H new ATOM 0 HB VAL A 11 4.621 -2.632 3.975 1.00 0.47 H new ATOM 0 HG11 VAL A 11 6.675 -3.234 5.285 1.00 0.63 H new ATOM 0 HG12 VAL A 11 6.794 -3.718 3.576 1.00 0.63 H new ATOM 0 HG13 VAL A 11 7.648 -2.266 4.152 1.00 0.63 H new ATOM 0 HG21 VAL A 11 5.408 -1.361 5.972 1.00 0.48 H new ATOM 0 HG22 VAL A 11 6.300 -0.265 4.890 1.00 0.48 H new ATOM 0 HG23 VAL A 11 4.524 -0.337 4.815 1.00 0.48 H new ATOM 149 N GLU A 12 4.668 -2.737 0.584 1.00 0.49 N ATOM 150 CA GLU A 12 3.629 -3.516 -0.078 1.00 0.49 C ATOM 151 C GLU A 12 3.018 -4.454 0.941 1.00 0.35 C ATOM 152 O GLU A 12 1.810 -4.456 1.150 1.00 0.49 O ATOM 153 CB GLU A 12 4.164 -4.299 -1.271 1.00 0.66 C ATOM 154 CG GLU A 12 4.481 -3.410 -2.472 1.00 0.66 C ATOM 155 CD GLU A 12 5.334 -4.193 -3.440 1.00 0.82 C ATOM 156 OE1 GLU A 12 4.924 -5.325 -3.777 1.00 1.64 O ATOM 157 OE2 GLU A 12 6.451 -3.724 -3.761 1.00 1.87 O ATOM 0 H GLU A 12 5.584 -2.774 0.137 1.00 0.49 H new ATOM 0 HA GLU A 12 2.876 -2.833 -0.471 1.00 0.49 H new ATOM 0 HB2 GLU A 12 5.066 -4.834 -0.973 1.00 0.66 H new ATOM 0 HB3 GLU A 12 3.431 -5.050 -1.565 1.00 0.66 H new ATOM 0 HG2 GLU A 12 3.560 -3.086 -2.956 1.00 0.66 H new ATOM 0 HG3 GLU A 12 5.005 -2.510 -2.149 1.00 0.66 H new ATOM 164 N SER A 13 3.875 -5.161 1.661 1.00 0.29 N ATOM 165 CA SER A 13 3.478 -6.016 2.768 1.00 0.52 C ATOM 166 C SER A 13 3.116 -5.252 4.040 1.00 1.02 C ATOM 167 O SER A 13 3.423 -5.679 5.153 1.00 2.31 O ATOM 168 CB SER A 13 4.490 -7.138 2.998 1.00 0.49 C ATOM 169 OG SER A 13 4.669 -7.851 1.787 1.00 1.68 O ATOM 0 H SER A 13 4.881 -5.157 1.490 1.00 0.29 H new ATOM 0 HA SER A 13 2.543 -6.490 2.471 1.00 0.52 H new ATOM 0 HB2 SER A 13 5.440 -6.725 3.336 1.00 0.49 H new ATOM 0 HB3 SER A 13 4.137 -7.809 3.782 1.00 0.49 H new ATOM 0 HG SER A 13 5.318 -8.572 1.925 1.00 1.68 H new ATOM 175 N ALA A 14 2.478 -4.104 3.866 1.00 0.30 N ATOM 176 CA ALA A 14 1.663 -3.460 4.861 1.00 0.38 C ATOM 177 C ALA A 14 0.305 -3.430 4.173 1.00 0.33 C ATOM 178 O ALA A 14 -0.609 -4.087 4.660 1.00 0.39 O ATOM 179 CB ALA A 14 2.184 -2.090 5.291 1.00 0.46 C ATOM 0 H ALA A 14 2.522 -3.583 2.990 1.00 0.30 H new ATOM 0 HA ALA A 14 1.645 -3.981 5.818 1.00 0.38 H new ATOM 0 HB1 ALA A 14 1.518 -1.667 6.043 1.00 0.46 H new ATOM 0 HB2 ALA A 14 3.184 -2.197 5.711 1.00 0.46 H new ATOM 0 HB3 ALA A 14 2.223 -1.428 4.426 1.00 0.46 H new ATOM 185 N CYS A 15 0.183 -2.774 3.005 1.00 0.31 N ATOM 186 CA CYS A 15 -1.088 -2.697 2.287 1.00 0.33 C ATOM 187 C CYS A 15 -1.672 -4.088 2.105 1.00 0.36 C ATOM 188 O CYS A 15 -2.863 -4.282 2.278 1.00 0.39 O ATOM 189 CB CYS A 15 -0.866 -2.167 0.860 1.00 0.37 C ATOM 190 SG CYS A 15 -0.172 -0.527 0.614 1.00 0.66 S ATOM 0 H CYS A 15 0.954 -2.291 2.543 1.00 0.31 H new ATOM 0 HA CYS A 15 -1.744 -2.047 2.867 1.00 0.33 H new ATOM 0 HB2 CYS A 15 -0.215 -2.876 0.348 1.00 0.37 H new ATOM 0 HB3 CYS A 15 -1.829 -2.192 0.350 1.00 0.37 H new ATOM 195 N GLU A 16 -0.865 -5.072 1.719 1.00 0.38 N ATOM 196 CA GLU A 16 -1.392 -6.375 1.368 1.00 0.41 C ATOM 197 C GLU A 16 -2.148 -6.967 2.569 1.00 0.47 C ATOM 198 O GLU A 16 -3.265 -7.465 2.438 1.00 0.61 O ATOM 199 CB GLU A 16 -0.275 -7.242 0.752 1.00 0.50 C ATOM 200 CG GLU A 16 0.541 -8.128 1.703 1.00 1.78 C ATOM 201 CD GLU A 16 -0.022 -9.529 1.841 1.00 2.00 C ATOM 202 OE1 GLU A 16 -1.237 -9.732 1.631 1.00 2.87 O ATOM 203 OE2 GLU A 16 0.784 -10.431 2.147 1.00 2.66 O ATOM 0 H GLU A 16 0.149 -4.987 1.643 1.00 0.38 H new ATOM 0 HA GLU A 16 -2.144 -6.315 0.581 1.00 0.41 H new ATOM 0 HB2 GLU A 16 -0.727 -7.886 -0.003 1.00 0.50 H new ATOM 0 HB3 GLU A 16 0.417 -6.579 0.233 1.00 0.50 H new ATOM 0 HG2 GLU A 16 1.568 -8.189 1.342 1.00 1.78 H new ATOM 0 HG3 GLU A 16 0.577 -7.659 2.686 1.00 1.78 H new ATOM 210 N SER A 17 -1.553 -6.847 3.751 1.00 0.50 N ATOM 211 CA SER A 17 -2.061 -7.365 5.007 1.00 0.66 C ATOM 212 C SER A 17 -3.106 -6.448 5.660 1.00 0.72 C ATOM 213 O SER A 17 -3.595 -6.789 6.739 1.00 1.44 O ATOM 214 CB SER A 17 -0.848 -7.554 5.931 1.00 0.87 C ATOM 215 OG SER A 17 0.097 -6.505 5.741 1.00 2.13 O ATOM 0 H SER A 17 -0.662 -6.363 3.860 1.00 0.50 H new ATOM 0 HA SER A 17 -2.581 -8.306 4.825 1.00 0.66 H new ATOM 0 HB2 SER A 17 -1.175 -7.572 6.971 1.00 0.87 H new ATOM 0 HB3 SER A 17 -0.377 -8.516 5.729 1.00 0.87 H new ATOM 0 HG SER A 17 -0.374 -5.681 5.495 1.00 2.13 H new ATOM 221 N LEU A 18 -3.373 -5.267 5.096 1.00 0.32 N ATOM 222 CA LEU A 18 -4.005 -4.164 5.823 1.00 0.37 C ATOM 223 C LEU A 18 -5.060 -3.426 4.994 1.00 0.65 C ATOM 224 O LEU A 18 -5.900 -2.718 5.540 1.00 1.35 O ATOM 225 CB LEU A 18 -2.881 -3.224 6.275 1.00 0.80 C ATOM 226 CG LEU A 18 -3.292 -2.093 7.216 1.00 0.60 C ATOM 227 CD1 LEU A 18 -4.174 -2.613 8.360 1.00 0.87 C ATOM 228 CD2 LEU A 18 -2.025 -1.497 7.833 1.00 1.17 C ATOM 0 H LEU A 18 -3.157 -5.049 4.123 1.00 0.32 H new ATOM 0 HA LEU A 18 -4.553 -4.558 6.679 1.00 0.37 H new ATOM 0 HB2 LEU A 18 -2.113 -3.819 6.768 1.00 0.80 H new ATOM 0 HB3 LEU A 18 -2.423 -2.784 5.389 1.00 0.80 H new ATOM 0 HG LEU A 18 -3.853 -1.353 6.645 1.00 0.60 H new ATOM 0 HD11 LEU A 18 -4.450 -1.784 9.012 1.00 0.87 H new ATOM 0 HD12 LEU A 18 -5.076 -3.066 7.947 1.00 0.87 H new ATOM 0 HD13 LEU A 18 -3.624 -3.359 8.934 1.00 0.87 H new ATOM 0 HD21 LEU A 18 -2.296 -0.686 8.509 1.00 1.17 H new ATOM 0 HD22 LEU A 18 -1.492 -2.269 8.388 1.00 1.17 H new ATOM 0 HD23 LEU A 18 -1.383 -1.110 7.042 1.00 1.17 H new ATOM 240 N CYS A 19 -5.012 -3.575 3.678 1.00 0.33 N ATOM 241 CA CYS A 19 -6.062 -3.230 2.734 1.00 0.31 C ATOM 242 C CYS A 19 -6.675 -4.568 2.351 1.00 0.42 C ATOM 243 O CYS A 19 -5.980 -5.584 2.439 1.00 0.62 O ATOM 244 CB CYS A 19 -5.485 -2.590 1.461 1.00 0.28 C ATOM 245 SG CYS A 19 -4.359 -1.207 1.709 1.00 0.49 S ATOM 0 H CYS A 19 -4.190 -3.963 3.215 1.00 0.33 H new ATOM 0 HA CYS A 19 -6.765 -2.520 3.170 1.00 0.31 H new ATOM 0 HB2 CYS A 19 -4.961 -3.361 0.896 1.00 0.28 H new ATOM 0 HB3 CYS A 19 -6.315 -2.250 0.842 1.00 0.28 H new ATOM 250 N THR A 20 -7.925 -4.618 1.898 1.00 0.42 N ATOM 251 CA THR A 20 -8.431 -5.858 1.324 1.00 0.49 C ATOM 252 C THR A 20 -7.743 -6.082 -0.028 1.00 0.43 C ATOM 253 O THR A 20 -6.688 -6.715 -0.082 1.00 0.61 O ATOM 254 CB THR A 20 -9.965 -5.877 1.272 1.00 0.67 C ATOM 255 OG1 THR A 20 -10.460 -5.854 2.592 1.00 1.23 O ATOM 256 CG2 THR A 20 -10.455 -7.178 0.630 1.00 1.28 C ATOM 0 H THR A 20 -8.586 -3.841 1.916 1.00 0.42 H new ATOM 0 HA THR A 20 -8.182 -6.706 1.962 1.00 0.49 H new ATOM 0 HB THR A 20 -10.309 -5.018 0.696 1.00 0.67 H new ATOM 0 HG1 THR A 20 -11.440 -5.864 2.574 1.00 1.23 H new ATOM 0 HG21 THR A 20 -11.545 -7.180 0.598 1.00 1.28 H new ATOM 0 HG22 THR A 20 -10.062 -7.254 -0.384 1.00 1.28 H new ATOM 0 HG23 THR A 20 -10.107 -8.027 1.218 1.00 1.28 H new ATOM 264 N GLU A 21 -8.323 -5.552 -1.108 1.00 0.53 N ATOM 265 CA GLU A 21 -7.866 -5.616 -2.488 1.00 0.67 C ATOM 266 C GLU A 21 -8.987 -5.036 -3.344 1.00 0.82 C ATOM 267 O GLU A 21 -10.159 -5.125 -2.974 1.00 1.06 O ATOM 268 CB GLU A 21 -7.533 -7.051 -2.933 1.00 0.78 C ATOM 269 CG GLU A 21 -7.074 -7.110 -4.393 1.00 1.49 C ATOM 270 CD GLU A 21 -6.718 -8.513 -4.813 1.00 1.86 C ATOM 271 OE1 GLU A 21 -7.590 -9.393 -4.678 1.00 2.52 O ATOM 272 OE2 GLU A 21 -5.612 -8.731 -5.340 1.00 2.94 O ATOM 0 H GLU A 21 -9.193 -5.026 -1.027 1.00 0.53 H new ATOM 0 HA GLU A 21 -6.940 -5.051 -2.597 1.00 0.67 H new ATOM 0 HB2 GLU A 21 -6.751 -7.457 -2.291 1.00 0.78 H new ATOM 0 HB3 GLU A 21 -8.412 -7.683 -2.804 1.00 0.78 H new ATOM 0 HG2 GLU A 21 -7.865 -6.727 -5.038 1.00 1.49 H new ATOM 0 HG3 GLU A 21 -6.210 -6.460 -4.529 1.00 1.49 H new ATOM 279 N GLY A 22 -8.637 -4.441 -4.482 1.00 0.91 N ATOM 280 CA GLY A 22 -9.614 -3.956 -5.418 1.00 1.11 C ATOM 281 C GLY A 22 -10.004 -2.588 -4.924 1.00 1.27 C ATOM 282 O GLY A 22 -10.967 -2.444 -4.174 1.00 2.59 O ATOM 0 H GLY A 22 -7.670 -4.288 -4.768 1.00 0.91 H new ATOM 0 HA2 GLY A 22 -9.201 -3.906 -6.425 1.00 1.11 H new ATOM 0 HA3 GLY A 22 -10.479 -4.618 -5.461 1.00 1.11 H new ATOM 286 N GLU A 23 -9.153 -1.632 -5.280 1.00 0.89 N ATOM 287 CA GLU A 23 -9.206 -0.202 -5.016 1.00 0.85 C ATOM 288 C GLU A 23 -8.443 0.094 -3.731 1.00 0.66 C ATOM 289 O GLU A 23 -7.642 1.027 -3.688 1.00 0.76 O ATOM 290 CB GLU A 23 -10.633 0.376 -5.064 1.00 1.04 C ATOM 291 CG GLU A 23 -11.325 0.519 -3.699 1.00 2.25 C ATOM 292 CD GLU A 23 -12.803 0.785 -3.823 1.00 2.98 C ATOM 293 OE1 GLU A 23 -13.205 1.437 -4.808 1.00 3.07 O ATOM 294 OE2 GLU A 23 -13.552 0.268 -2.968 1.00 4.33 O ATOM 0 H GLU A 23 -8.320 -1.868 -5.819 1.00 0.89 H new ATOM 0 HA GLU A 23 -8.706 0.329 -5.826 1.00 0.85 H new ATOM 0 HB2 GLU A 23 -10.595 1.356 -5.539 1.00 1.04 H new ATOM 0 HB3 GLU A 23 -11.246 -0.263 -5.699 1.00 1.04 H new ATOM 0 HG2 GLU A 23 -11.171 -0.392 -3.121 1.00 2.25 H new ATOM 0 HG3 GLU A 23 -10.859 1.332 -3.143 1.00 2.25 H new ATOM 301 N ASP A 24 -8.686 -0.724 -2.703 1.00 0.51 N ATOM 302 CA ASP A 24 -8.168 -0.488 -1.367 1.00 0.45 C ATOM 303 C ASP A 24 -6.670 -0.657 -1.413 1.00 0.39 C ATOM 304 O ASP A 24 -5.904 0.279 -1.201 1.00 0.45 O ATOM 305 CB ASP A 24 -8.754 -1.499 -0.374 1.00 0.51 C ATOM 306 CG ASP A 24 -8.645 -1.051 1.064 1.00 0.67 C ATOM 307 OD1 ASP A 24 -8.659 0.174 1.313 1.00 1.56 O ATOM 308 OD2 ASP A 24 -8.628 -1.961 1.912 1.00 1.96 O ATOM 0 H ASP A 24 -9.251 -1.570 -2.782 1.00 0.51 H new ATOM 0 HA ASP A 24 -8.441 0.516 -1.041 1.00 0.45 H new ATOM 0 HB2 ASP A 24 -9.803 -1.670 -0.616 1.00 0.51 H new ATOM 0 HB3 ASP A 24 -8.240 -2.453 -0.491 1.00 0.51 H new ATOM 313 N ARG A 25 -6.261 -1.880 -1.770 1.00 0.33 N ATOM 314 CA ARG A 25 -4.864 -2.129 -2.016 1.00 0.31 C ATOM 315 C ARG A 25 -4.423 -1.116 -3.051 1.00 0.30 C ATOM 316 O ARG A 25 -3.466 -0.412 -2.819 1.00 0.38 O ATOM 317 CB ARG A 25 -4.565 -3.522 -2.574 1.00 0.37 C ATOM 318 CG ARG A 25 -4.506 -4.564 -1.465 1.00 0.39 C ATOM 319 CD ARG A 25 -4.078 -5.903 -2.062 1.00 0.43 C ATOM 320 NE ARG A 25 -4.127 -6.951 -1.040 1.00 0.49 N ATOM 321 CZ ARG A 25 -3.310 -8.017 -1.021 1.00 0.92 C ATOM 322 NH1 ARG A 25 -2.548 -8.277 -2.080 1.00 1.13 N ATOM 323 NH2 ARG A 25 -3.217 -8.763 0.074 1.00 1.39 N ATOM 0 H ARG A 25 -6.873 -2.687 -1.889 1.00 0.33 H new ATOM 0 HA ARG A 25 -4.339 -2.055 -1.063 1.00 0.31 H new ATOM 0 HB2 ARG A 25 -5.334 -3.799 -3.295 1.00 0.37 H new ATOM 0 HB3 ARG A 25 -3.616 -3.505 -3.110 1.00 0.37 H new ATOM 0 HG2 ARG A 25 -3.801 -4.253 -0.694 1.00 0.39 H new ATOM 0 HG3 ARG A 25 -5.481 -4.660 -0.986 1.00 0.39 H new ATOM 0 HD2 ARG A 25 -4.733 -6.165 -2.893 1.00 0.43 H new ATOM 0 HD3 ARG A 25 -3.068 -5.824 -2.464 1.00 0.43 H new ATOM 0 HE ARG A 25 -4.823 -6.866 -0.299 1.00 0.49 H new ATOM 0 HH11 ARG A 25 -2.587 -7.669 -2.898 1.00 1.13 H new ATOM 0 HH12 ARG A 25 -1.925 -9.084 -2.074 1.00 1.13 H new ATOM 0 HH21 ARG A 25 -3.766 -8.526 0.900 1.00 1.39 H new ATOM 0 HH22 ARG A 25 -2.597 -9.573 0.088 1.00 1.39 H new ATOM 337 N THR A 26 -5.101 -1.036 -4.188 1.00 0.30 N ATOM 338 CA THR A 26 -4.607 -0.314 -5.335 1.00 0.31 C ATOM 339 C THR A 26 -4.141 1.100 -4.965 1.00 0.25 C ATOM 340 O THR A 26 -2.978 1.432 -5.169 1.00 0.29 O ATOM 341 CB THR A 26 -5.693 -0.357 -6.414 1.00 0.41 C ATOM 342 OG1 THR A 26 -6.482 -1.533 -6.252 1.00 0.64 O ATOM 343 CG2 THR A 26 -5.038 -0.330 -7.798 1.00 0.85 C ATOM 0 H THR A 26 -6.011 -1.474 -4.333 1.00 0.30 H new ATOM 0 HA THR A 26 -3.709 -0.786 -5.733 1.00 0.31 H new ATOM 0 HB THR A 26 -6.344 0.512 -6.319 1.00 0.41 H new ATOM 0 HG1 THR A 26 -6.822 -1.821 -7.125 1.00 0.64 H new ATOM 0 HG21 THR A 26 -5.810 -0.361 -8.567 1.00 0.85 H new ATOM 0 HG22 THR A 26 -4.454 0.584 -7.906 1.00 0.85 H new ATOM 0 HG23 THR A 26 -4.383 -1.194 -7.907 1.00 0.85 H new ATOM 351 N GLY A 27 -4.999 1.920 -4.364 1.00 0.27 N ATOM 352 CA GLY A 27 -4.624 3.274 -3.976 1.00 0.33 C ATOM 353 C GLY A 27 -3.440 3.306 -3.003 1.00 0.36 C ATOM 354 O GLY A 27 -2.671 4.267 -2.988 1.00 0.69 O ATOM 0 H GLY A 27 -5.961 1.668 -4.135 1.00 0.27 H new ATOM 0 HA2 GLY A 27 -4.371 3.846 -4.869 1.00 0.33 H new ATOM 0 HA3 GLY A 27 -5.481 3.766 -3.515 1.00 0.33 H new ATOM 358 N CYS A 28 -3.283 2.274 -2.183 1.00 0.31 N ATOM 359 CA CYS A 28 -2.203 2.137 -1.216 1.00 0.30 C ATOM 360 C CYS A 28 -0.926 1.693 -1.928 1.00 0.31 C ATOM 361 O CYS A 28 0.062 2.417 -1.999 1.00 0.57 O ATOM 362 CB CYS A 28 -2.689 1.143 -0.155 1.00 0.29 C ATOM 363 SG CYS A 28 -1.631 0.798 1.255 1.00 0.48 S ATOM 0 H CYS A 28 -3.927 1.483 -2.173 1.00 0.31 H new ATOM 0 HA CYS A 28 -1.954 3.079 -0.728 1.00 0.30 H new ATOM 0 HB2 CYS A 28 -3.641 1.509 0.229 1.00 0.29 H new ATOM 0 HB3 CYS A 28 -2.890 0.196 -0.657 1.00 0.29 H new ATOM 368 N TYR A 29 -0.970 0.501 -2.506 1.00 0.35 N ATOM 369 CA TYR A 29 0.078 -0.176 -3.235 1.00 0.33 C ATOM 370 C TYR A 29 0.678 0.813 -4.235 1.00 0.28 C ATOM 371 O TYR A 29 1.884 1.020 -4.217 1.00 0.28 O ATOM 372 CB TYR A 29 -0.543 -1.400 -3.936 1.00 0.39 C ATOM 373 CG TYR A 29 0.222 -2.697 -3.792 1.00 0.46 C ATOM 374 CD1 TYR A 29 1.158 -3.124 -4.752 1.00 0.66 C ATOM 375 CD2 TYR A 29 -0.165 -3.567 -2.754 1.00 0.54 C ATOM 376 CE1 TYR A 29 1.649 -4.443 -4.703 1.00 0.80 C ATOM 377 CE2 TYR A 29 0.318 -4.881 -2.715 1.00 0.52 C ATOM 378 CZ TYR A 29 1.227 -5.319 -3.686 1.00 0.64 C ATOM 379 OH TYR A 29 1.661 -6.605 -3.640 1.00 0.88 O ATOM 0 H TYR A 29 -1.820 -0.062 -2.470 1.00 0.35 H new ATOM 0 HA TYR A 29 0.876 -0.524 -2.579 1.00 0.33 H new ATOM 0 HB2 TYR A 29 -1.549 -1.548 -3.544 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -0.644 -1.175 -4.998 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.497 -2.445 -5.521 1.00 0.66 H new ATOM 0 HD2 TYR A 29 -0.838 -3.219 -1.984 1.00 0.54 H new ATOM 0 HE1 TYR A 29 2.352 -4.783 -5.449 1.00 0.80 H new ATOM 0 HE2 TYR A 29 -0.010 -5.555 -1.938 1.00 0.52 H new ATOM 0 HH TYR A 29 1.264 -7.057 -2.867 1.00 0.88 H new ATOM 389 N MET A 30 -0.153 1.453 -5.068 1.00 0.30 N ATOM 390 CA MET A 30 0.290 2.396 -6.091 1.00 0.31 C ATOM 391 C MET A 30 1.242 3.462 -5.533 1.00 0.32 C ATOM 392 O MET A 30 2.162 3.880 -6.234 1.00 0.36 O ATOM 393 CB MET A 30 -0.891 3.050 -6.825 1.00 0.35 C ATOM 394 CG MET A 30 -1.543 2.125 -7.871 1.00 0.44 C ATOM 395 SD MET A 30 -2.409 2.973 -9.214 1.00 1.57 S ATOM 396 CE MET A 30 -3.491 4.063 -8.282 1.00 3.65 C ATOM 0 H MET A 30 -1.165 1.325 -5.046 1.00 0.30 H new ATOM 0 HA MET A 30 0.850 1.808 -6.818 1.00 0.31 H new ATOM 0 HB2 MET A 30 -1.643 3.349 -6.095 1.00 0.35 H new ATOM 0 HB3 MET A 30 -0.546 3.959 -7.318 1.00 0.35 H new ATOM 0 HG2 MET A 30 -0.770 1.489 -8.303 1.00 0.44 H new ATOM 0 HG3 MET A 30 -2.249 1.468 -7.362 1.00 0.44 H new ATOM 0 HE1 MET A 30 -4.202 4.537 -8.959 1.00 3.65 H new ATOM 0 HE2 MET A 30 -4.033 3.485 -7.534 1.00 3.65 H new ATOM 0 HE3 MET A 30 -2.896 4.830 -7.787 1.00 3.65 H new ATOM 406 N TYR A 31 1.037 3.914 -4.293 1.00 0.38 N ATOM 407 CA TYR A 31 1.952 4.865 -3.686 1.00 0.43 C ATOM 408 C TYR A 31 3.325 4.220 -3.552 1.00 0.39 C ATOM 409 O TYR A 31 4.263 4.666 -4.204 1.00 0.43 O ATOM 410 CB TYR A 31 1.393 5.386 -2.352 1.00 0.51 C ATOM 411 CG TYR A 31 2.349 6.250 -1.553 1.00 0.57 C ATOM 412 CD1 TYR A 31 2.369 7.647 -1.727 1.00 0.91 C ATOM 413 CD2 TYR A 31 3.203 5.661 -0.604 1.00 0.49 C ATOM 414 CE1 TYR A 31 3.265 8.439 -0.985 1.00 1.13 C ATOM 415 CE2 TYR A 31 4.148 6.441 0.079 1.00 0.76 C ATOM 416 CZ TYR A 31 4.177 7.830 -0.109 1.00 1.06 C ATOM 417 OH TYR A 31 5.188 8.547 0.455 1.00 1.47 O ATOM 0 H TYR A 31 0.254 3.637 -3.701 1.00 0.38 H new ATOM 0 HA TYR A 31 2.061 5.742 -4.324 1.00 0.43 H new ATOM 0 HB2 TYR A 31 0.489 5.961 -2.553 1.00 0.51 H new ATOM 0 HB3 TYR A 31 1.099 4.533 -1.740 1.00 0.51 H new ATOM 0 HD1 TYR A 31 1.695 8.112 -2.431 1.00 0.91 H new ATOM 0 HD2 TYR A 31 3.131 4.603 -0.400 1.00 0.49 H new ATOM 0 HE1 TYR A 31 3.251 9.514 -1.089 1.00 1.13 H new ATOM 0 HE2 TYR A 31 4.853 5.972 0.749 1.00 0.76 H new ATOM 0 HH TYR A 31 5.720 7.962 1.034 1.00 1.47 H new ATOM 427 N ILE A 32 3.454 3.171 -2.740 1.00 0.36 N ATOM 428 CA ILE A 32 4.714 2.450 -2.545 1.00 0.35 C ATOM 429 C ILE A 32 5.363 2.163 -3.896 1.00 0.33 C ATOM 430 O ILE A 32 6.543 2.418 -4.115 1.00 0.39 O ATOM 431 CB ILE A 32 4.422 1.135 -1.810 1.00 0.34 C ATOM 432 CG1 ILE A 32 3.995 1.415 -0.371 1.00 0.56 C ATOM 433 CG2 ILE A 32 5.617 0.174 -1.744 1.00 0.52 C ATOM 434 CD1 ILE A 32 2.922 0.424 0.035 1.00 0.44 C ATOM 0 H ILE A 32 2.680 2.793 -2.193 1.00 0.36 H new ATOM 0 HA ILE A 32 5.400 3.056 -1.953 1.00 0.35 H new ATOM 0 HB ILE A 32 3.631 0.660 -2.391 1.00 0.34 H new ATOM 0 HG12 ILE A 32 4.852 1.334 0.297 1.00 0.56 H new ATOM 0 HG13 ILE A 32 3.617 2.434 -0.283 1.00 0.56 H new ATOM 0 HG21 ILE A 32 5.327 -0.730 -1.209 1.00 0.52 H new ATOM 0 HG22 ILE A 32 5.930 -0.087 -2.755 1.00 0.52 H new ATOM 0 HG23 ILE A 32 6.443 0.656 -1.221 1.00 0.52 H new ATOM 0 HD11 ILE A 32 2.615 0.621 1.062 1.00 0.44 H new ATOM 0 HD12 ILE A 32 2.062 0.527 -0.627 1.00 0.44 H new ATOM 0 HD13 ILE A 32 3.317 -0.590 -0.038 1.00 0.44 H new ATOM 446 N TYR A 33 4.541 1.665 -4.803 1.00 0.29 N ATOM 447 CA TYR A 33 4.866 1.210 -6.134 1.00 0.29 C ATOM 448 C TYR A 33 5.453 2.310 -7.022 1.00 0.39 C ATOM 449 O TYR A 33 5.931 2.000 -8.113 1.00 0.60 O ATOM 450 CB TYR A 33 3.568 0.665 -6.698 1.00 0.27 C ATOM 451 CG TYR A 33 3.644 -0.015 -8.035 1.00 0.34 C ATOM 452 CD1 TYR A 33 4.215 -1.296 -8.134 1.00 0.61 C ATOM 453 CD2 TYR A 33 3.032 0.580 -9.149 1.00 0.64 C ATOM 454 CE1 TYR A 33 4.233 -1.960 -9.369 1.00 0.82 C ATOM 455 CE2 TYR A 33 3.008 -0.103 -10.370 1.00 0.72 C ATOM 456 CZ TYR A 33 3.638 -1.351 -10.482 1.00 0.71 C ATOM 457 OH TYR A 33 3.693 -1.926 -11.713 1.00 1.13 O ATOM 0 H TYR A 33 3.546 1.562 -4.605 1.00 0.29 H new ATOM 0 HA TYR A 33 5.649 0.453 -6.100 1.00 0.29 H new ATOM 0 HB2 TYR A 33 3.156 -0.044 -5.979 1.00 0.27 H new ATOM 0 HB3 TYR A 33 2.859 1.489 -6.776 1.00 0.27 H new ATOM 0 HD1 TYR A 33 4.639 -1.768 -7.260 1.00 0.61 H new ATOM 0 HD2 TYR A 33 2.583 1.558 -9.064 1.00 0.64 H new ATOM 0 HE1 TYR A 33 4.700 -2.929 -9.461 1.00 0.82 H new ATOM 0 HE2 TYR A 33 2.506 0.329 -11.223 1.00 0.72 H new ATOM 0 HH TYR A 33 3.224 -1.359 -12.360 1.00 1.13 H new ATOM 467 N SER A 34 5.426 3.570 -6.577 1.00 0.52 N ATOM 468 CA SER A 34 6.250 4.627 -7.143 1.00 0.81 C ATOM 469 C SER A 34 6.965 5.513 -6.104 1.00 0.63 C ATOM 470 O SER A 34 7.666 6.444 -6.496 1.00 0.90 O ATOM 471 CB SER A 34 5.379 5.449 -8.094 1.00 1.25 C ATOM 472 OG SER A 34 5.311 4.802 -9.357 1.00 1.93 O ATOM 0 H SER A 34 4.828 3.880 -5.811 1.00 0.52 H new ATOM 0 HA SER A 34 7.071 4.155 -7.682 1.00 0.81 H new ATOM 0 HB2 SER A 34 4.378 5.564 -7.679 1.00 1.25 H new ATOM 0 HB3 SER A 34 5.793 6.451 -8.209 1.00 1.25 H new ATOM 0 HG SER A 34 5.482 3.844 -9.243 1.00 1.93 H new ATOM 478 N ASN A 35 6.807 5.268 -4.803 1.00 0.35 N ATOM 479 CA ASN A 35 7.369 6.099 -3.727 1.00 0.37 C ATOM 480 C ASN A 35 8.437 5.363 -2.929 1.00 0.48 C ATOM 481 O ASN A 35 9.154 5.970 -2.136 1.00 0.88 O ATOM 482 CB ASN A 35 6.280 6.540 -2.745 1.00 0.39 C ATOM 483 CG ASN A 35 5.479 7.716 -3.279 1.00 0.50 C ATOM 484 OD1 ASN A 35 5.675 8.848 -2.850 1.00 0.68 O ATOM 485 ND2 ASN A 35 4.576 7.474 -4.219 1.00 0.57 N ATOM 0 H ASN A 35 6.274 4.470 -4.456 1.00 0.35 H new ATOM 0 HA ASN A 35 7.814 6.963 -4.220 1.00 0.37 H new ATOM 0 HB2 ASN A 35 5.609 5.704 -2.547 1.00 0.39 H new ATOM 0 HB3 ASN A 35 6.737 6.814 -1.794 1.00 0.39 H new ATOM 0 HD21 ASN A 35 4.023 8.240 -4.604 1.00 0.57 H new ATOM 0 HD22 ASN A 35 4.434 6.522 -4.557 1.00 0.57 H new ATOM 492 N CYS A 36 8.525 4.050 -3.095 1.00 0.30 N ATOM 493 CA CYS A 36 9.435 3.167 -2.383 1.00 0.34 C ATOM 494 C CYS A 36 10.365 2.523 -3.410 1.00 0.35 C ATOM 495 O CYS A 36 10.024 2.461 -4.594 1.00 0.45 O ATOM 496 CB CYS A 36 8.606 2.108 -1.647 1.00 0.34 C ATOM 497 SG CYS A 36 9.087 1.801 0.061 1.00 0.77 S ATOM 0 H CYS A 36 7.936 3.550 -3.761 1.00 0.30 H new ATOM 0 HA CYS A 36 10.034 3.709 -1.651 1.00 0.34 H new ATOM 0 HB2 CYS A 36 7.560 2.414 -1.663 1.00 0.34 H new ATOM 0 HB3 CYS A 36 8.672 1.171 -2.199 1.00 0.34 H new ATOM 502 N PRO A 37 11.552 2.043 -3.030 1.00 0.54 N ATOM 503 CA PRO A 37 12.344 1.236 -3.936 1.00 0.64 C ATOM 504 C PRO A 37 11.621 -0.098 -4.207 1.00 0.82 C ATOM 505 O PRO A 37 10.763 -0.513 -3.419 1.00 1.11 O ATOM 506 CB PRO A 37 13.697 1.060 -3.243 1.00 0.99 C ATOM 507 CG PRO A 37 13.373 1.234 -1.760 1.00 1.06 C ATOM 508 CD PRO A 37 12.230 2.245 -1.765 1.00 0.73 C ATOM 0 HA PRO A 37 12.487 1.695 -4.914 1.00 0.64 H new ATOM 0 HB2 PRO A 37 14.126 0.079 -3.446 1.00 0.99 H new ATOM 0 HB3 PRO A 37 14.420 1.801 -3.584 1.00 0.99 H new ATOM 0 HG2 PRO A 37 13.074 0.292 -1.301 1.00 1.06 H new ATOM 0 HG3 PRO A 37 14.233 1.603 -1.201 1.00 1.06 H new ATOM 0 HD2 PRO A 37 11.555 2.081 -0.925 1.00 0.73 H new ATOM 0 HD3 PRO A 37 12.605 3.265 -1.677 1.00 0.73 H new ATOM 516 N PRO A 38 11.943 -0.798 -5.304 1.00 0.88 N ATOM 517 CA PRO A 38 12.871 -0.396 -6.348 1.00 0.83 C ATOM 518 C PRO A 38 12.115 0.353 -7.457 1.00 0.87 C ATOM 519 O PRO A 38 12.358 0.108 -8.641 1.00 1.25 O ATOM 520 CB PRO A 38 13.438 -1.729 -6.848 1.00 0.98 C ATOM 521 CG PRO A 38 12.222 -2.655 -6.780 1.00 1.16 C ATOM 522 CD PRO A 38 11.457 -2.145 -5.555 1.00 1.19 C ATOM 0 HA PRO A 38 13.654 0.283 -6.009 1.00 0.83 H new ATOM 0 HB2 PRO A 38 13.830 -1.648 -7.862 1.00 0.98 H new ATOM 0 HB3 PRO A 38 14.254 -2.084 -6.218 1.00 0.98 H new ATOM 0 HG2 PRO A 38 11.618 -2.593 -7.685 1.00 1.16 H new ATOM 0 HG3 PRO A 38 12.517 -3.698 -6.664 1.00 1.16 H new ATOM 0 HD2 PRO A 38 10.383 -2.143 -5.740 1.00 1.19 H new ATOM 0 HD3 PRO A 38 11.630 -2.788 -4.692 1.00 1.19 H new ATOM 530 N TYR A 39 11.172 1.230 -7.095 1.00 0.94 N ATOM 531 CA TYR A 39 10.328 1.946 -8.037 1.00 1.21 C ATOM 532 C TYR A 39 10.678 3.434 -8.096 1.00 1.33 C ATOM 533 O TYR A 39 10.654 4.032 -9.173 1.00 1.70 O ATOM 534 CB TYR A 39 8.868 1.786 -7.618 1.00 1.26 C ATOM 535 CG TYR A 39 8.439 0.374 -7.264 1.00 1.32 C ATOM 536 CD1 TYR A 39 8.149 -0.536 -8.291 1.00 1.79 C ATOM 537 CD2 TYR A 39 8.198 0.010 -5.925 1.00 1.14 C ATOM 538 CE1 TYR A 39 7.605 -1.795 -7.986 1.00 2.11 C ATOM 539 CE2 TYR A 39 7.650 -1.249 -5.623 1.00 1.41 C ATOM 540 CZ TYR A 39 7.384 -2.164 -6.654 1.00 1.88 C ATOM 541 OH TYR A 39 6.899 -3.408 -6.389 1.00 2.27 O ATOM 0 H TYR A 39 10.977 1.461 -6.121 1.00 0.94 H new ATOM 0 HA TYR A 39 10.492 1.525 -9.029 1.00 1.21 H new ATOM 0 HB2 TYR A 39 8.683 2.429 -6.758 1.00 1.26 H new ATOM 0 HB3 TYR A 39 8.234 2.147 -8.428 1.00 1.26 H new ATOM 0 HD1 TYR A 39 8.344 -0.268 -9.319 1.00 1.79 H new ATOM 0 HD2 TYR A 39 8.435 0.700 -5.128 1.00 1.14 H new ATOM 0 HE1 TYR A 39 7.356 -2.481 -8.782 1.00 2.11 H new ATOM 0 HE2 TYR A 39 7.434 -1.512 -4.598 1.00 1.41 H new ATOM 0 HH TYR A 39 6.939 -3.576 -5.424 1.00 2.27 H new ATOM 551 N VAL A 40 10.900 4.038 -6.929 1.00 1.31 N ATOM 552 CA VAL A 40 11.044 5.475 -6.749 1.00 1.52 C ATOM 553 C VAL A 40 12.322 5.990 -7.405 1.00 2.79 C ATOM 554 O VAL A 40 12.298 7.000 -8.106 1.00 3.55 O ATOM 555 CB VAL A 40 10.986 5.779 -5.243 1.00 1.47 C ATOM 556 CG1 VAL A 40 12.168 5.210 -4.447 1.00 2.05 C ATOM 557 CG2 VAL A 40 10.877 7.276 -4.956 1.00 2.68 C ATOM 558 OXT VAL A 40 13.387 5.436 -7.168 1.00 3.85 O ATOM 0 H VAL A 40 10.987 3.519 -6.055 1.00 1.31 H new ATOM 0 HA VAL A 40 10.228 6.001 -7.245 1.00 1.52 H new ATOM 0 HB VAL A 40 10.080 5.274 -4.907 1.00 1.47 H new ATOM 0 HG11 VAL A 40 12.055 5.467 -3.394 1.00 2.05 H new ATOM 0 HG12 VAL A 40 12.192 4.126 -4.556 1.00 2.05 H new ATOM 0 HG13 VAL A 40 13.099 5.633 -4.825 1.00 2.05 H new ATOM 0 HG21 VAL A 40 10.839 7.438 -3.879 1.00 2.68 H new ATOM 0 HG22 VAL A 40 11.744 7.790 -5.370 1.00 2.68 H new ATOM 0 HG23 VAL A 40 9.969 7.669 -5.414 1.00 2.68 H new