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 Single : A 5 GLN : amide:sc= -0.551 X(o=-0.55,f=-0.12) USER MOD Single : A 9 GLN : amide:sc= -0.583 X(o=-0.58,f=-0.14) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0512 USER MOD Single : A 17 SER OG : rot -51:sc= 0.00484 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -172:sc= -0.0635 (180deg=-0.234) 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 88:sc= 0.114 USER MOD Single : A 35 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 39 TYR OH : rot 29:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -6.563 2.739 7.256 1.00 0.90 N ATOM 16 CA ALA A 2 -5.444 1.887 7.626 1.00 0.68 C ATOM 17 C ALA A 2 -4.375 1.847 6.536 1.00 0.46 C ATOM 18 O ALA A 2 -3.175 1.972 6.787 1.00 0.51 O ATOM 19 CB ALA A 2 -5.945 0.497 8.008 1.00 1.09 C ATOM 0 HA ALA A 2 -4.958 2.316 8.503 1.00 0.68 H new ATOM 0 HB1 ALA A 2 -5.098 -0.132 8.283 1.00 1.09 H new ATOM 0 HB2 ALA A 2 -6.628 0.576 8.854 1.00 1.09 H new ATOM 0 HB3 ALA A 2 -6.467 0.053 7.160 1.00 1.09 H new ATOM 25 N CYS A 3 -4.868 1.640 5.324 1.00 0.55 N ATOM 26 CA CYS A 3 -4.182 1.561 4.052 1.00 0.62 C ATOM 27 C CYS A 3 -3.132 2.649 3.948 1.00 0.59 C ATOM 28 O CYS A 3 -1.947 2.372 3.802 1.00 0.59 O ATOM 29 CB CYS A 3 -5.210 1.763 2.934 1.00 0.81 C ATOM 30 SG CYS A 3 -6.138 0.302 2.433 1.00 0.67 S ATOM 0 H CYS A 3 -5.872 1.509 5.200 1.00 0.55 H new ATOM 0 HA CYS A 3 -3.696 0.589 3.965 1.00 0.62 H new ATOM 0 HB2 CYS A 3 -5.919 2.526 3.255 1.00 0.81 H new ATOM 0 HB3 CYS A 3 -4.692 2.156 2.059 1.00 0.81 H new ATOM 35 N GLU A 4 -3.566 3.902 3.999 1.00 0.62 N ATOM 36 CA GLU A 4 -2.664 5.016 3.813 1.00 0.66 C ATOM 37 C GLU A 4 -1.554 4.951 4.854 1.00 0.58 C ATOM 38 O GLU A 4 -0.383 5.038 4.505 1.00 0.59 O ATOM 39 CB GLU A 4 -3.439 6.331 3.836 1.00 0.80 C ATOM 40 CG GLU A 4 -4.444 6.338 2.673 1.00 1.57 C ATOM 41 CD GLU A 4 -5.039 7.708 2.481 1.00 2.25 C ATOM 42 OE1 GLU A 4 -4.253 8.664 2.324 1.00 2.76 O ATOM 43 OE2 GLU A 4 -6.284 7.805 2.488 1.00 3.30 O ATOM 0 H GLU A 4 -4.537 4.165 4.168 1.00 0.62 H new ATOM 0 HA GLU A 4 -2.187 4.959 2.834 1.00 0.66 H new ATOM 0 HB2 GLU A 4 -3.961 6.444 4.786 1.00 0.80 H new ATOM 0 HB3 GLU A 4 -2.754 7.174 3.747 1.00 0.80 H new ATOM 0 HG2 GLU A 4 -3.946 6.022 1.756 1.00 1.57 H new ATOM 0 HG3 GLU A 4 -5.238 5.617 2.869 1.00 1.57 H new ATOM 50 N GLN A 5 -1.901 4.723 6.118 1.00 0.56 N ATOM 51 CA GLN A 5 -0.901 4.594 7.163 1.00 0.57 C ATOM 52 C GLN A 5 0.088 3.460 6.880 1.00 0.52 C ATOM 53 O GLN A 5 1.269 3.595 7.202 1.00 0.62 O ATOM 54 CB GLN A 5 -1.600 4.419 8.520 1.00 0.64 C ATOM 55 CG GLN A 5 -0.684 4.628 9.732 1.00 1.61 C ATOM 56 CD GLN A 5 -0.062 6.018 9.824 1.00 2.73 C ATOM 57 OE1 GLN A 5 1.013 6.179 10.396 1.00 3.91 O ATOM 58 NE2 GLN A 5 -0.714 7.045 9.298 1.00 3.81 N ATOM 0 H GLN A 5 -2.864 4.625 6.438 1.00 0.56 H new ATOM 0 HA GLN A 5 -0.307 5.508 7.188 1.00 0.57 H new ATOM 0 HB2 GLN A 5 -2.431 5.122 8.581 1.00 0.64 H new ATOM 0 HB3 GLN A 5 -2.026 3.417 8.570 1.00 0.64 H new ATOM 0 HG2 GLN A 5 -1.256 4.439 10.640 1.00 1.61 H new ATOM 0 HG3 GLN A 5 0.115 3.888 9.699 1.00 1.61 H new ATOM 0 HE21 GLN A 5 -1.606 6.895 8.826 1.00 3.81 H new ATOM 0 HE22 GLN A 5 -0.324 7.985 9.365 1.00 3.81 H new ATOM 67 N ALA A 6 -0.359 2.346 6.299 1.00 0.46 N ATOM 68 CA ALA A 6 0.577 1.326 5.842 1.00 0.48 C ATOM 69 C ALA A 6 1.506 1.911 4.791 1.00 0.44 C ATOM 70 O ALA A 6 2.725 1.813 4.898 1.00 0.52 O ATOM 71 CB ALA A 6 -0.163 0.121 5.265 1.00 0.54 C ATOM 0 H ALA A 6 -1.343 2.132 6.137 1.00 0.46 H new ATOM 0 HA ALA A 6 1.161 0.991 6.699 1.00 0.48 H new ATOM 0 HB1 ALA A 6 0.559 -0.624 4.932 1.00 0.54 H new ATOM 0 HB2 ALA A 6 -0.805 -0.313 6.032 1.00 0.54 H new ATOM 0 HB3 ALA A 6 -0.772 0.439 4.419 1.00 0.54 H new ATOM 77 N ALA A 7 0.936 2.504 3.752 1.00 0.36 N ATOM 78 CA ALA A 7 1.719 2.961 2.624 1.00 0.33 C ATOM 79 C ALA A 7 2.654 4.116 2.973 1.00 0.35 C ATOM 80 O ALA A 7 3.740 4.206 2.402 1.00 0.38 O ATOM 81 CB ALA A 7 0.806 3.191 1.427 1.00 0.32 C ATOM 0 H ALA A 7 -0.066 2.678 3.671 1.00 0.36 H new ATOM 0 HA ALA A 7 2.418 2.178 2.330 1.00 0.33 H new ATOM 0 HB1 ALA A 7 1.398 3.535 0.579 1.00 0.32 H new ATOM 0 HB2 ALA A 7 0.306 2.258 1.166 1.00 0.32 H new ATOM 0 HB3 ALA A 7 0.060 3.945 1.678 1.00 0.32 H new ATOM 87 N ILE A 8 2.305 4.920 3.975 1.00 0.40 N ATOM 88 CA ILE A 8 3.206 5.877 4.599 1.00 0.47 C ATOM 89 C ILE A 8 4.526 5.183 4.958 1.00 0.47 C ATOM 90 O ILE A 8 5.607 5.753 4.800 1.00 0.54 O ATOM 91 CB ILE A 8 2.487 6.481 5.831 1.00 0.56 C ATOM 92 CG1 ILE A 8 2.024 7.918 5.594 1.00 0.69 C ATOM 93 CG2 ILE A 8 3.338 6.516 7.095 1.00 0.66 C ATOM 94 CD1 ILE A 8 0.962 8.021 4.509 1.00 0.84 C ATOM 0 H ILE A 8 1.369 4.922 4.381 1.00 0.40 H new ATOM 0 HA ILE A 8 3.458 6.692 3.920 1.00 0.47 H new ATOM 0 HB ILE A 8 1.642 5.808 5.973 1.00 0.56 H new ATOM 0 HG12 ILE A 8 1.628 8.326 6.524 1.00 0.69 H new ATOM 0 HG13 ILE A 8 2.882 8.531 5.317 1.00 0.69 H new ATOM 0 HG21 ILE A 8 2.761 6.953 7.910 1.00 0.66 H new ATOM 0 HG22 ILE A 8 3.634 5.502 7.363 1.00 0.66 H new ATOM 0 HG23 ILE A 8 4.229 7.119 6.917 1.00 0.66 H new ATOM 0 HD11 ILE A 8 0.670 9.064 4.383 1.00 0.84 H new ATOM 0 HD12 ILE A 8 1.363 7.640 3.570 1.00 0.84 H new ATOM 0 HD13 ILE A 8 0.090 7.433 4.796 1.00 0.84 H new ATOM 106 N GLN A 9 4.424 3.954 5.470 1.00 0.45 N ATOM 107 CA GLN A 9 5.528 3.225 6.062 1.00 0.44 C ATOM 108 C GLN A 9 6.387 2.573 4.976 1.00 0.39 C ATOM 109 O GLN A 9 7.484 2.101 5.279 1.00 0.46 O ATOM 110 CB GLN A 9 4.938 2.168 7.005 1.00 0.45 C ATOM 111 CG GLN A 9 5.932 1.582 8.006 1.00 0.48 C ATOM 112 CD GLN A 9 6.499 2.649 8.930 1.00 1.89 C ATOM 113 OE1 GLN A 9 7.691 2.663 9.236 1.00 2.81 O ATOM 114 NE2 GLN A 9 5.660 3.550 9.411 1.00 3.44 N ATOM 0 H GLN A 9 3.547 3.433 5.480 1.00 0.45 H new ATOM 0 HA GLN A 9 6.175 3.902 6.619 1.00 0.44 H new ATOM 0 HB2 GLN A 9 4.109 2.613 7.555 1.00 0.45 H new ATOM 0 HB3 GLN A 9 4.524 1.356 6.406 1.00 0.45 H new ATOM 0 HG2 GLN A 9 5.439 0.812 8.599 1.00 0.48 H new ATOM 0 HG3 GLN A 9 6.746 1.097 7.468 1.00 0.48 H new ATOM 0 HE21 GLN A 9 4.675 3.523 9.146 1.00 3.44 H new ATOM 0 HE22 GLN A 9 5.997 4.273 10.047 1.00 3.44 H new ATOM 123 N CYS A 10 5.913 2.542 3.726 1.00 0.32 N ATOM 124 CA CYS A 10 6.707 2.103 2.585 1.00 0.33 C ATOM 125 C CYS A 10 6.890 0.577 2.626 1.00 0.36 C ATOM 126 O CYS A 10 8.010 0.072 2.537 1.00 0.46 O ATOM 127 CB CYS A 10 8.038 2.879 2.574 1.00 0.43 C ATOM 128 SG CYS A 10 8.754 3.339 0.988 1.00 0.65 S ATOM 0 H CYS A 10 4.963 2.823 3.482 1.00 0.32 H new ATOM 0 HA CYS A 10 6.195 2.322 1.648 1.00 0.33 H new ATOM 0 HB2 CYS A 10 7.893 3.793 3.149 1.00 0.43 H new ATOM 0 HB3 CYS A 10 8.775 2.280 3.109 1.00 0.43 H new ATOM 133 N VAL A 11 5.783 -0.160 2.801 1.00 0.33 N ATOM 134 CA VAL A 11 5.744 -1.618 2.912 1.00 0.38 C ATOM 135 C VAL A 11 4.617 -2.185 2.033 1.00 0.36 C ATOM 136 O VAL A 11 3.444 -2.058 2.391 1.00 0.31 O ATOM 137 CB VAL A 11 5.577 -2.094 4.366 1.00 0.38 C ATOM 138 CG1 VAL A 11 6.737 -2.978 4.827 1.00 0.53 C ATOM 139 CG2 VAL A 11 5.438 -0.938 5.342 1.00 0.44 C ATOM 0 H VAL A 11 4.858 0.263 2.871 1.00 0.33 H new ATOM 0 HA VAL A 11 6.705 -1.994 2.561 1.00 0.38 H new ATOM 0 HB VAL A 11 4.657 -2.678 4.367 1.00 0.38 H new ATOM 0 HG11 VAL A 11 6.571 -3.287 5.859 1.00 0.53 H new ATOM 0 HG12 VAL A 11 6.798 -3.860 4.189 1.00 0.53 H new ATOM 0 HG13 VAL A 11 7.670 -2.418 4.762 1.00 0.53 H new ATOM 0 HG21 VAL A 11 5.323 -1.328 6.353 1.00 0.44 H new ATOM 0 HG22 VAL A 11 6.329 -0.312 5.294 1.00 0.44 H new ATOM 0 HG23 VAL A 11 4.562 -0.344 5.080 1.00 0.44 H new ATOM 149 N GLU A 12 4.947 -2.807 0.901 1.00 0.43 N ATOM 150 CA GLU A 12 3.962 -3.430 0.013 1.00 0.45 C ATOM 151 C GLU A 12 3.115 -4.419 0.803 1.00 0.34 C ATOM 152 O GLU A 12 1.887 -4.461 0.715 1.00 0.43 O ATOM 153 CB GLU A 12 4.650 -4.130 -1.168 1.00 0.58 C ATOM 154 CG GLU A 12 5.123 -3.155 -2.254 1.00 1.02 C ATOM 155 CD GLU A 12 5.796 -3.911 -3.377 1.00 1.17 C ATOM 156 OE1 GLU A 12 6.986 -4.250 -3.216 1.00 2.12 O ATOM 157 OE2 GLU A 12 5.129 -4.211 -4.384 1.00 1.55 O ATOM 0 H GLU A 12 5.908 -2.894 0.572 1.00 0.43 H new ATOM 0 HA GLU A 12 3.316 -2.652 -0.394 1.00 0.45 H new ATOM 0 HB2 GLU A 12 5.505 -4.696 -0.799 1.00 0.58 H new ATOM 0 HB3 GLU A 12 3.959 -4.848 -1.609 1.00 0.58 H new ATOM 0 HG2 GLU A 12 4.274 -2.592 -2.642 1.00 1.02 H new ATOM 0 HG3 GLU A 12 5.817 -2.431 -1.826 1.00 1.02 H new ATOM 164 N SER A 13 3.805 -5.199 1.618 1.00 0.28 N ATOM 165 CA SER A 13 3.196 -6.232 2.417 1.00 0.37 C ATOM 166 C SER A 13 2.254 -5.668 3.466 1.00 0.52 C ATOM 167 O SER A 13 1.303 -6.348 3.848 1.00 1.09 O ATOM 168 CB SER A 13 4.297 -7.092 3.034 1.00 0.45 C ATOM 169 OG SER A 13 5.319 -6.244 3.532 1.00 1.93 O ATOM 0 H SER A 13 4.815 -5.126 1.740 1.00 0.28 H new ATOM 0 HA SER A 13 2.574 -6.856 1.775 1.00 0.37 H new ATOM 0 HB2 SER A 13 3.890 -7.704 3.839 1.00 0.45 H new ATOM 0 HB3 SER A 13 4.704 -7.775 2.288 1.00 0.45 H new ATOM 0 HG SER A 13 6.030 -6.788 3.932 1.00 1.93 H new ATOM 175 N ALA A 14 2.468 -4.431 3.919 1.00 0.26 N ATOM 176 CA ALA A 14 1.475 -3.822 4.774 1.00 0.29 C ATOM 177 C ALA A 14 0.196 -3.663 3.963 1.00 0.29 C ATOM 178 O ALA A 14 -0.824 -4.181 4.392 1.00 0.36 O ATOM 179 CB ALA A 14 1.954 -2.522 5.414 1.00 0.35 C ATOM 0 H ALA A 14 3.287 -3.859 3.714 1.00 0.26 H new ATOM 0 HA ALA A 14 1.280 -4.470 5.628 1.00 0.29 H new ATOM 0 HB1 ALA A 14 1.164 -2.114 6.044 1.00 0.35 H new ATOM 0 HB2 ALA A 14 2.837 -2.719 6.022 1.00 0.35 H new ATOM 0 HB3 ALA A 14 2.204 -1.803 4.634 1.00 0.35 H new ATOM 185 N CYS A 15 0.221 -3.030 2.781 1.00 0.29 N ATOM 186 CA CYS A 15 -0.999 -2.878 1.992 1.00 0.35 C ATOM 187 C CYS A 15 -1.647 -4.237 1.757 1.00 0.34 C ATOM 188 O CYS A 15 -2.856 -4.370 1.920 1.00 0.35 O ATOM 189 CB CYS A 15 -0.701 -2.263 0.621 1.00 0.43 C ATOM 190 SG CYS A 15 -0.144 -0.555 0.551 1.00 0.68 S ATOM 0 H CYS A 15 1.057 -2.624 2.361 1.00 0.29 H new ATOM 0 HA CYS A 15 -1.665 -2.223 2.553 1.00 0.35 H new ATOM 0 HB2 CYS A 15 0.058 -2.879 0.139 1.00 0.43 H new ATOM 0 HB3 CYS A 15 -1.606 -2.342 0.018 1.00 0.43 H new ATOM 195 N GLU A 16 -0.874 -5.251 1.360 1.00 0.35 N ATOM 196 CA GLU A 16 -1.454 -6.555 1.073 1.00 0.40 C ATOM 197 C GLU A 16 -2.105 -7.125 2.345 1.00 0.45 C ATOM 198 O GLU A 16 -3.262 -7.554 2.335 1.00 0.57 O ATOM 199 CB GLU A 16 -0.441 -7.468 0.341 1.00 0.74 C ATOM 200 CG GLU A 16 0.200 -8.613 1.139 1.00 1.34 C ATOM 201 CD GLU A 16 -0.755 -9.755 1.430 1.00 1.97 C ATOM 202 OE1 GLU A 16 -1.637 -10.037 0.590 1.00 2.77 O ATOM 203 OE2 GLU A 16 -0.585 -10.394 2.487 1.00 3.21 O ATOM 0 H GLU A 16 0.136 -5.192 1.233 1.00 0.35 H new ATOM 0 HA GLU A 16 -2.272 -6.471 0.357 1.00 0.40 H new ATOM 0 HB2 GLU A 16 -0.945 -7.903 -0.522 1.00 0.74 H new ATOM 0 HB3 GLU A 16 0.361 -6.838 -0.043 1.00 0.74 H new ATOM 0 HG2 GLU A 16 1.056 -8.998 0.584 1.00 1.34 H new ATOM 0 HG3 GLU A 16 0.582 -8.220 2.081 1.00 1.34 H new ATOM 210 N SER A 17 -1.395 -7.062 3.468 1.00 0.59 N ATOM 211 CA SER A 17 -1.826 -7.586 4.749 1.00 0.80 C ATOM 212 C SER A 17 -2.491 -6.459 5.545 1.00 1.10 C ATOM 213 O SER A 17 -2.262 -6.308 6.749 1.00 2.38 O ATOM 214 CB SER A 17 -0.637 -8.227 5.482 1.00 1.16 C ATOM 215 OG SER A 17 -1.085 -9.070 6.537 1.00 2.13 O ATOM 0 H SER A 17 -0.472 -6.629 3.506 1.00 0.59 H new ATOM 0 HA SER A 17 -2.566 -8.376 4.618 1.00 0.80 H new ATOM 0 HB2 SER A 17 -0.040 -8.806 4.778 1.00 1.16 H new ATOM 0 HB3 SER A 17 0.010 -7.448 5.884 1.00 1.16 H new ATOM 0 HG SER A 17 -1.715 -8.578 7.104 1.00 2.13 H new ATOM 221 N LEU A 18 -3.313 -5.662 4.867 1.00 0.60 N ATOM 222 CA LEU A 18 -4.080 -4.599 5.494 1.00 0.58 C ATOM 223 C LEU A 18 -5.327 -4.276 4.690 1.00 0.60 C ATOM 224 O LEU A 18 -6.452 -4.374 5.190 1.00 0.89 O ATOM 225 CB LEU A 18 -3.203 -3.359 5.652 1.00 0.68 C ATOM 226 CG LEU A 18 -3.931 -2.236 6.376 1.00 0.86 C ATOM 227 CD1 LEU A 18 -4.636 -2.761 7.633 1.00 0.86 C ATOM 228 CD2 LEU A 18 -2.904 -1.179 6.755 1.00 1.54 C ATOM 0 H LEU A 18 -3.464 -5.739 3.861 1.00 0.60 H new ATOM 0 HA LEU A 18 -4.403 -4.936 6.479 1.00 0.58 H new ATOM 0 HB2 LEU A 18 -2.300 -3.621 6.204 1.00 0.68 H new ATOM 0 HB3 LEU A 18 -2.886 -3.011 4.669 1.00 0.68 H new ATOM 0 HG LEU A 18 -4.694 -1.812 5.724 1.00 0.86 H new ATOM 0 HD11 LEU A 18 -5.149 -1.939 8.133 1.00 0.86 H new ATOM 0 HD12 LEU A 18 -5.362 -3.524 7.351 1.00 0.86 H new ATOM 0 HD13 LEU A 18 -3.899 -3.194 8.310 1.00 0.86 H new ATOM 0 HD21 LEU A 18 -3.400 -0.360 7.277 1.00 1.54 H new ATOM 0 HD22 LEU A 18 -2.150 -1.621 7.407 1.00 1.54 H new ATOM 0 HD23 LEU A 18 -2.425 -0.797 5.853 1.00 1.54 H new ATOM 240 N CYS A 19 -5.137 -3.882 3.441 1.00 0.39 N ATOM 241 CA CYS A 19 -6.213 -3.399 2.605 1.00 0.27 C ATOM 242 C CYS A 19 -6.871 -4.640 2.029 1.00 0.38 C ATOM 243 O CYS A 19 -6.245 -5.699 1.970 1.00 0.64 O ATOM 244 CB CYS A 19 -5.667 -2.591 1.428 1.00 0.20 C ATOM 245 SG CYS A 19 -4.729 -1.104 1.821 1.00 0.29 S ATOM 0 H CYS A 19 -4.227 -3.890 2.981 1.00 0.39 H new ATOM 0 HA CYS A 19 -6.889 -2.769 3.183 1.00 0.27 H new ATOM 0 HB2 CYS A 19 -5.030 -3.246 0.834 1.00 0.20 H new ATOM 0 HB3 CYS A 19 -6.507 -2.304 0.795 1.00 0.20 H new ATOM 250 N THR A 20 -8.122 -4.524 1.603 1.00 0.38 N ATOM 251 CA THR A 20 -8.829 -5.659 1.035 1.00 0.54 C ATOM 252 C THR A 20 -8.144 -6.119 -0.261 1.00 0.42 C ATOM 253 O THR A 20 -7.290 -7.003 -0.217 1.00 0.67 O ATOM 254 CB THR A 20 -10.324 -5.343 0.891 1.00 0.82 C ATOM 255 OG1 THR A 20 -10.868 -5.061 2.165 1.00 1.33 O ATOM 256 CG2 THR A 20 -11.067 -6.561 0.342 1.00 1.35 C ATOM 0 H THR A 20 -8.663 -3.660 1.640 1.00 0.38 H new ATOM 0 HA THR A 20 -8.777 -6.511 1.712 1.00 0.54 H new ATOM 0 HB THR A 20 -10.433 -4.493 0.218 1.00 0.82 H new ATOM 0 HG1 THR A 20 -11.822 -4.857 2.075 1.00 1.33 H new ATOM 0 HG21 THR A 20 -12.127 -6.327 0.244 1.00 1.35 H new ATOM 0 HG22 THR A 20 -10.661 -6.825 -0.635 1.00 1.35 H new ATOM 0 HG23 THR A 20 -10.943 -7.401 1.025 1.00 1.35 H new ATOM 264 N GLU A 21 -8.524 -5.537 -1.401 1.00 0.51 N ATOM 265 CA GLU A 21 -8.132 -5.832 -2.778 1.00 0.54 C ATOM 266 C GLU A 21 -9.191 -5.112 -3.624 1.00 0.76 C ATOM 267 O GLU A 21 -10.243 -4.721 -3.106 1.00 1.27 O ATOM 268 CB GLU A 21 -8.072 -7.351 -3.074 1.00 0.66 C ATOM 269 CG GLU A 21 -7.520 -7.790 -4.443 1.00 1.25 C ATOM 270 CD GLU A 21 -6.029 -8.064 -4.454 1.00 2.04 C ATOM 271 OE1 GLU A 21 -5.600 -9.044 -3.806 1.00 2.44 O ATOM 272 OE2 GLU A 21 -5.318 -7.345 -5.188 1.00 3.37 O ATOM 0 H GLU A 21 -9.187 -4.762 -1.377 1.00 0.51 H new ATOM 0 HA GLU A 21 -7.120 -5.491 -2.998 1.00 0.54 H new ATOM 0 HB2 GLU A 21 -7.464 -7.820 -2.301 1.00 0.66 H new ATOM 0 HB3 GLU A 21 -9.080 -7.753 -2.974 1.00 0.66 H new ATOM 0 HG2 GLU A 21 -8.046 -8.690 -4.762 1.00 1.25 H new ATOM 0 HG3 GLU A 21 -7.741 -7.015 -5.177 1.00 1.25 H new ATOM 279 N GLY A 22 -8.881 -4.848 -4.886 1.00 0.78 N ATOM 280 CA GLY A 22 -9.828 -4.414 -5.900 1.00 1.00 C ATOM 281 C GLY A 22 -9.745 -2.910 -6.102 1.00 1.20 C ATOM 282 O GLY A 22 -10.017 -2.411 -7.193 1.00 2.46 O ATOM 0 H GLY A 22 -7.929 -4.934 -5.243 1.00 0.78 H new ATOM 0 HA2 GLY A 22 -9.621 -4.924 -6.841 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -10.839 -4.691 -5.603 1.00 1.00 H new ATOM 286 N GLU A 23 -9.350 -2.203 -5.050 1.00 0.60 N ATOM 287 CA GLU A 23 -9.448 -0.759 -4.934 1.00 0.58 C ATOM 288 C GLU A 23 -8.646 -0.313 -3.716 1.00 0.42 C ATOM 289 O GLU A 23 -7.723 0.496 -3.800 1.00 0.46 O ATOM 290 CB GLU A 23 -10.930 -0.364 -4.821 1.00 0.91 C ATOM 291 CG GLU A 23 -11.726 -1.123 -3.744 1.00 2.70 C ATOM 292 CD GLU A 23 -13.205 -1.098 -4.026 1.00 3.72 C ATOM 293 OE1 GLU A 23 -13.757 -0.019 -4.302 1.00 3.89 O ATOM 294 OE2 GLU A 23 -13.802 -2.196 -4.015 1.00 5.21 O ATOM 0 H GLU A 23 -8.938 -2.639 -4.225 1.00 0.60 H new ATOM 0 HA GLU A 23 -9.037 -0.264 -5.814 1.00 0.58 H new ATOM 0 HB2 GLU A 23 -10.991 0.704 -4.611 1.00 0.91 H new ATOM 0 HB3 GLU A 23 -11.408 -0.527 -5.787 1.00 0.91 H new ATOM 0 HG2 GLU A 23 -11.382 -2.156 -3.697 1.00 2.70 H new ATOM 0 HG3 GLU A 23 -11.534 -0.678 -2.768 1.00 2.70 H new ATOM 301 N ASP A 24 -8.995 -0.909 -2.572 1.00 0.38 N ATOM 302 CA ASP A 24 -8.465 -0.554 -1.272 1.00 0.38 C ATOM 303 C ASP A 24 -6.961 -0.681 -1.308 1.00 0.32 C ATOM 304 O ASP A 24 -6.215 0.233 -0.970 1.00 0.41 O ATOM 305 CB ASP A 24 -9.017 -1.531 -0.226 1.00 0.47 C ATOM 306 CG ASP A 24 -8.899 -1.000 1.180 1.00 0.63 C ATOM 307 OD1 ASP A 24 -9.050 0.222 1.375 1.00 1.57 O ATOM 308 OD2 ASP A 24 -8.737 -1.845 2.083 1.00 1.91 O ATOM 0 H ASP A 24 -9.672 -1.671 -2.534 1.00 0.38 H new ATOM 0 HA ASP A 24 -8.751 0.467 -1.019 1.00 0.38 H new ATOM 0 HB2 ASP A 24 -10.064 -1.739 -0.445 1.00 0.47 H new ATOM 0 HB3 ASP A 24 -8.481 -2.477 -0.299 1.00 0.47 H new ATOM 313 N ARG A 25 -6.545 -1.867 -1.752 1.00 0.26 N ATOM 314 CA ARG A 25 -5.162 -2.109 -2.041 1.00 0.23 C ATOM 315 C ARG A 25 -4.732 -1.088 -3.063 1.00 0.25 C ATOM 316 O ARG A 25 -3.855 -0.307 -2.758 1.00 0.33 O ATOM 317 CB ARG A 25 -4.934 -3.510 -2.600 1.00 0.35 C ATOM 318 CG ARG A 25 -4.927 -4.525 -1.469 1.00 0.42 C ATOM 319 CD ARG A 25 -4.493 -5.883 -1.991 1.00 0.50 C ATOM 320 NE ARG A 25 -4.667 -6.901 -0.955 1.00 0.45 N ATOM 321 CZ ARG A 25 -3.975 -8.050 -0.945 1.00 0.57 C ATOM 322 NH1 ARG A 25 -3.232 -8.398 -1.994 1.00 0.76 N ATOM 323 NH2 ARG A 25 -3.984 -8.823 0.134 1.00 0.90 N ATOM 0 H ARG A 25 -7.159 -2.665 -1.914 1.00 0.26 H new ATOM 0 HA ARG A 25 -4.583 -2.030 -1.121 1.00 0.23 H new ATOM 0 HB2 ARG A 25 -5.718 -3.757 -3.316 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -3.987 -3.546 -3.138 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -4.251 -4.197 -0.679 1.00 0.42 H new ATOM 0 HG3 ARG A 25 -5.921 -4.597 -1.028 1.00 0.42 H new ATOM 0 HD2 ARG A 25 -5.078 -6.146 -2.872 1.00 0.50 H new ATOM 0 HD3 ARG A 25 -3.449 -5.845 -2.302 1.00 0.50 H new ATOM 0 HE ARG A 25 -5.342 -6.730 -0.210 1.00 0.45 H new ATOM 0 HH11 ARG A 25 -3.187 -7.789 -2.811 1.00 0.76 H new ATOM 0 HH12 ARG A 25 -2.708 -9.273 -1.980 1.00 0.76 H new ATOM 0 HH21 ARG A 25 -4.518 -8.544 0.957 1.00 0.90 H new ATOM 0 HH22 ARG A 25 -3.457 -9.696 0.140 1.00 0.90 H new ATOM 337 N THR A 26 -5.323 -1.106 -4.256 1.00 0.27 N ATOM 338 CA THR A 26 -4.888 -0.307 -5.381 1.00 0.30 C ATOM 339 C THR A 26 -4.370 1.075 -4.964 1.00 0.27 C ATOM 340 O THR A 26 -3.210 1.368 -5.225 1.00 0.28 O ATOM 341 CB THR A 26 -6.015 -0.262 -6.417 1.00 0.40 C ATOM 342 OG1 THR A 26 -6.653 -1.531 -6.443 1.00 0.60 O ATOM 343 CG2 THR A 26 -5.455 0.078 -7.801 1.00 0.62 C ATOM 0 H THR A 26 -6.133 -1.690 -4.463 1.00 0.27 H new ATOM 0 HA THR A 26 -4.020 -0.777 -5.844 1.00 0.30 H new ATOM 0 HB THR A 26 -6.735 0.511 -6.146 1.00 0.40 H new ATOM 0 HG1 THR A 26 -7.379 -1.519 -7.101 1.00 0.60 H new ATOM 0 HG21 THR A 26 -6.269 0.106 -8.526 1.00 0.62 H new ATOM 0 HG22 THR A 26 -4.966 1.052 -7.767 1.00 0.62 H new ATOM 0 HG23 THR A 26 -4.731 -0.681 -8.097 1.00 0.62 H new ATOM 351 N GLY A 27 -5.153 1.902 -4.270 1.00 0.28 N ATOM 352 CA GLY A 27 -4.654 3.215 -3.864 1.00 0.32 C ATOM 353 C GLY A 27 -3.373 3.115 -3.023 1.00 0.31 C ATOM 354 O GLY A 27 -2.349 3.730 -3.341 1.00 0.47 O ATOM 0 H GLY A 27 -6.110 1.694 -3.984 1.00 0.28 H new ATOM 0 HA2 GLY A 27 -4.458 3.817 -4.751 1.00 0.32 H new ATOM 0 HA3 GLY A 27 -5.423 3.733 -3.291 1.00 0.32 H new ATOM 358 N CYS A 28 -3.432 2.312 -1.959 1.00 0.30 N ATOM 359 CA CYS A 28 -2.339 2.069 -1.019 1.00 0.31 C ATOM 360 C CYS A 28 -1.089 1.591 -1.742 1.00 0.32 C ATOM 361 O CYS A 28 0.017 2.081 -1.536 1.00 0.41 O ATOM 362 CB CYS A 28 -2.799 0.992 -0.031 1.00 0.29 C ATOM 363 SG CYS A 28 -1.695 0.589 1.339 1.00 0.48 S ATOM 0 H CYS A 28 -4.277 1.793 -1.720 1.00 0.30 H new ATOM 0 HA CYS A 28 -2.093 2.997 -0.503 1.00 0.31 H new ATOM 0 HB2 CYS A 28 -3.754 1.307 0.389 1.00 0.29 H new ATOM 0 HB3 CYS A 28 -2.984 0.077 -0.594 1.00 0.29 H new ATOM 368 N TYR A 29 -1.284 0.590 -2.584 1.00 0.28 N ATOM 369 CA TYR A 29 -0.249 -0.218 -3.174 1.00 0.31 C ATOM 370 C TYR A 29 0.407 0.675 -4.213 1.00 0.30 C ATOM 371 O TYR A 29 1.607 0.902 -4.136 1.00 0.29 O ATOM 372 CB TYR A 29 -0.889 -1.468 -3.797 1.00 0.42 C ATOM 373 CG TYR A 29 -0.202 -2.776 -3.471 1.00 0.55 C ATOM 374 CD1 TYR A 29 1.099 -3.056 -3.921 1.00 1.01 C ATOM 375 CD2 TYR A 29 -0.890 -3.719 -2.684 1.00 0.71 C ATOM 376 CE1 TYR A 29 1.690 -4.292 -3.608 1.00 1.23 C ATOM 377 CE2 TYR A 29 -0.321 -4.972 -2.425 1.00 0.68 C ATOM 378 CZ TYR A 29 0.972 -5.255 -2.881 1.00 0.84 C ATOM 379 OH TYR A 29 1.464 -6.513 -2.721 1.00 1.02 O ATOM 0 H TYR A 29 -2.218 0.311 -2.885 1.00 0.28 H new ATOM 0 HA TYR A 29 0.493 -0.572 -2.458 1.00 0.31 H new ATOM 0 HB2 TYR A 29 -1.926 -1.529 -3.466 1.00 0.42 H new ATOM 0 HB3 TYR A 29 -0.907 -1.346 -4.880 1.00 0.42 H new ATOM 0 HD1 TYR A 29 1.641 -2.326 -4.504 1.00 1.01 H new ATOM 0 HD2 TYR A 29 -1.861 -3.475 -2.278 1.00 0.71 H new ATOM 0 HE1 TYR A 29 2.700 -4.502 -3.928 1.00 1.23 H new ATOM 0 HE2 TYR A 29 -0.877 -5.717 -1.876 1.00 0.68 H new ATOM 0 HH TYR A 29 0.835 -7.045 -2.190 1.00 1.02 H new ATOM 389 N MET A 30 -0.391 1.245 -5.127 1.00 0.34 N ATOM 390 CA MET A 30 0.073 2.196 -6.126 1.00 0.37 C ATOM 391 C MET A 30 0.961 3.262 -5.482 1.00 0.36 C ATOM 392 O MET A 30 1.941 3.685 -6.090 1.00 0.38 O ATOM 393 CB MET A 30 -1.090 2.872 -6.862 1.00 0.39 C ATOM 394 CG MET A 30 -1.810 1.974 -7.878 1.00 0.44 C ATOM 395 SD MET A 30 -3.001 2.834 -8.940 1.00 1.91 S ATOM 396 CE MET A 30 -3.974 3.801 -7.768 1.00 4.01 C ATOM 0 H MET A 30 -1.390 1.050 -5.187 1.00 0.34 H new ATOM 0 HA MET A 30 0.652 1.632 -6.857 1.00 0.37 H new ATOM 0 HB2 MET A 30 -1.815 3.220 -6.126 1.00 0.39 H new ATOM 0 HB3 MET A 30 -0.712 3.754 -7.379 1.00 0.39 H new ATOM 0 HG2 MET A 30 -1.063 1.492 -8.509 1.00 0.44 H new ATOM 0 HG3 MET A 30 -2.330 1.183 -7.338 1.00 0.44 H new ATOM 0 HE1 MET A 30 -4.820 4.255 -8.285 1.00 4.01 H new ATOM 0 HE2 MET A 30 -4.340 3.150 -6.975 1.00 4.01 H new ATOM 0 HE3 MET A 30 -3.350 4.584 -7.336 1.00 4.01 H new ATOM 406 N TYR A 31 0.624 3.743 -4.282 1.00 0.37 N ATOM 407 CA TYR A 31 1.470 4.728 -3.624 1.00 0.37 C ATOM 408 C TYR A 31 2.888 4.195 -3.469 1.00 0.31 C ATOM 409 O TYR A 31 3.819 4.733 -4.064 1.00 0.34 O ATOM 410 CB TYR A 31 0.902 5.155 -2.272 1.00 0.39 C ATOM 411 CG TYR A 31 1.703 6.281 -1.661 1.00 0.50 C ATOM 412 CD1 TYR A 31 1.518 7.586 -2.144 1.00 0.83 C ATOM 413 CD2 TYR A 31 2.619 6.052 -0.612 1.00 0.59 C ATOM 414 CE1 TYR A 31 2.200 8.656 -1.550 1.00 1.08 C ATOM 415 CE2 TYR A 31 3.253 7.137 0.022 1.00 0.86 C ATOM 416 CZ TYR A 31 3.021 8.446 -0.430 1.00 1.03 C ATOM 417 OH TYR A 31 3.674 9.512 0.115 1.00 1.38 O ATOM 0 H TYR A 31 -0.210 3.471 -3.761 1.00 0.37 H new ATOM 0 HA TYR A 31 1.496 5.614 -4.258 1.00 0.37 H new ATOM 0 HB2 TYR A 31 -0.134 5.470 -2.396 1.00 0.39 H new ATOM 0 HB3 TYR A 31 0.897 4.302 -1.593 1.00 0.39 H new ATOM 0 HD1 TYR A 31 0.850 7.765 -2.973 1.00 0.83 H new ATOM 0 HD2 TYR A 31 2.834 5.042 -0.295 1.00 0.59 H new ATOM 0 HE1 TYR A 31 2.093 9.651 -1.957 1.00 1.08 H new ATOM 0 HE2 TYR A 31 3.917 6.963 0.855 1.00 0.86 H new ATOM 0 HH TYR A 31 4.203 9.213 0.884 1.00 1.38 H new ATOM 427 N ILE A 32 3.045 3.141 -2.675 1.00 0.28 N ATOM 428 CA ILE A 32 4.334 2.514 -2.406 1.00 0.26 C ATOM 429 C ILE A 32 5.015 2.212 -3.737 1.00 0.26 C ATOM 430 O ILE A 32 6.173 2.527 -3.966 1.00 0.29 O ATOM 431 CB ILE A 32 4.113 1.222 -1.604 1.00 0.29 C ATOM 432 CG1 ILE A 32 3.306 1.519 -0.331 1.00 0.56 C ATOM 433 CG2 ILE A 32 5.447 0.544 -1.253 1.00 0.50 C ATOM 434 CD1 ILE A 32 3.107 0.244 0.472 1.00 0.33 C ATOM 0 H ILE A 32 2.267 2.691 -2.192 1.00 0.28 H new ATOM 0 HA ILE A 32 4.969 3.179 -1.821 1.00 0.26 H new ATOM 0 HB ILE A 32 3.546 0.531 -2.228 1.00 0.29 H new ATOM 0 HG12 ILE A 32 3.827 2.261 0.274 1.00 0.56 H new ATOM 0 HG13 ILE A 32 2.339 1.946 -0.596 1.00 0.56 H new ATOM 0 HG21 ILE A 32 5.254 -0.367 -0.686 1.00 0.50 H new ATOM 0 HG22 ILE A 32 5.981 0.294 -2.170 1.00 0.50 H new ATOM 0 HG23 ILE A 32 6.054 1.223 -0.654 1.00 0.50 H new ATOM 0 HD11 ILE A 32 2.534 0.467 1.372 1.00 0.33 H new ATOM 0 HD12 ILE A 32 2.567 -0.485 -0.131 1.00 0.33 H new ATOM 0 HD13 ILE A 32 4.078 -0.165 0.752 1.00 0.33 H new ATOM 446 N TYR A 33 4.251 1.635 -4.640 1.00 0.27 N ATOM 447 CA TYR A 33 4.666 1.144 -5.932 1.00 0.30 C ATOM 448 C TYR A 33 5.215 2.291 -6.795 1.00 0.34 C ATOM 449 O TYR A 33 5.997 2.059 -7.713 1.00 0.41 O ATOM 450 CB TYR A 33 3.407 0.509 -6.509 1.00 0.32 C ATOM 451 CG TYR A 33 3.537 -0.242 -7.808 1.00 0.43 C ATOM 452 CD1 TYR A 33 3.630 0.432 -9.036 1.00 0.57 C ATOM 453 CD2 TYR A 33 3.473 -1.647 -7.773 1.00 0.84 C ATOM 454 CE1 TYR A 33 3.762 -0.310 -10.221 1.00 0.78 C ATOM 455 CE2 TYR A 33 3.556 -2.382 -8.960 1.00 0.94 C ATOM 456 CZ TYR A 33 3.736 -1.712 -10.176 1.00 0.80 C ATOM 457 OH TYR A 33 4.013 -2.423 -11.303 1.00 1.28 O ATOM 0 H TYR A 33 3.255 1.488 -4.477 1.00 0.27 H new ATOM 0 HA TYR A 33 5.481 0.422 -5.884 1.00 0.30 H new ATOM 0 HB2 TYR A 33 3.005 -0.177 -5.763 1.00 0.32 H new ATOM 0 HB3 TYR A 33 2.667 1.297 -6.649 1.00 0.32 H new ATOM 0 HD1 TYR A 33 3.600 1.511 -9.069 1.00 0.57 H new ATOM 0 HD2 TYR A 33 3.360 -2.158 -6.829 1.00 0.84 H new ATOM 0 HE1 TYR A 33 3.883 0.198 -11.166 1.00 0.78 H new ATOM 0 HE2 TYR A 33 3.482 -3.459 -8.939 1.00 0.94 H new ATOM 0 HH TYR A 33 3.955 -3.382 -11.108 1.00 1.28 H new ATOM 467 N SER A 34 4.812 3.531 -6.511 1.00 0.41 N ATOM 468 CA SER A 34 5.291 4.719 -7.199 1.00 0.57 C ATOM 469 C SER A 34 6.188 5.599 -6.324 1.00 0.53 C ATOM 470 O SER A 34 6.567 6.689 -6.753 1.00 0.77 O ATOM 471 CB SER A 34 4.084 5.543 -7.617 1.00 0.75 C ATOM 472 OG SER A 34 3.283 4.864 -8.568 1.00 1.25 O ATOM 0 H SER A 34 4.130 3.735 -5.781 1.00 0.41 H new ATOM 0 HA SER A 34 5.886 4.387 -8.050 1.00 0.57 H new ATOM 0 HB2 SER A 34 3.483 5.778 -6.738 1.00 0.75 H new ATOM 0 HB3 SER A 34 4.420 6.491 -8.036 1.00 0.75 H new ATOM 0 HG SER A 34 2.622 4.310 -8.103 1.00 1.25 H new ATOM 478 N ASN A 35 6.474 5.206 -5.083 1.00 0.42 N ATOM 479 CA ASN A 35 7.194 6.052 -4.130 1.00 0.48 C ATOM 480 C ASN A 35 8.350 5.349 -3.431 1.00 0.48 C ATOM 481 O ASN A 35 9.257 6.016 -2.947 1.00 0.70 O ATOM 482 CB ASN A 35 6.230 6.599 -3.073 1.00 0.55 C ATOM 483 CG ASN A 35 5.428 7.783 -3.598 1.00 0.70 C ATOM 484 OD1 ASN A 35 5.842 8.932 -3.464 1.00 1.04 O ATOM 485 ND2 ASN A 35 4.280 7.523 -4.206 1.00 0.58 N ATOM 0 H ASN A 35 6.214 4.293 -4.710 1.00 0.42 H new ATOM 0 HA ASN A 35 7.624 6.861 -4.721 1.00 0.48 H new ATOM 0 HB2 ASN A 35 5.548 5.809 -2.759 1.00 0.55 H new ATOM 0 HB3 ASN A 35 6.793 6.904 -2.191 1.00 0.55 H new ATOM 0 HD21 ASN A 35 3.715 8.287 -4.577 1.00 0.58 H new ATOM 0 HD22 ASN A 35 3.961 6.559 -4.303 1.00 0.58 H new ATOM 492 N CYS A 36 8.325 4.030 -3.318 1.00 0.37 N ATOM 493 CA CYS A 36 9.238 3.279 -2.466 1.00 0.38 C ATOM 494 C CYS A 36 10.309 2.641 -3.342 1.00 0.37 C ATOM 495 O CYS A 36 9.997 2.230 -4.459 1.00 0.38 O ATOM 496 CB CYS A 36 8.466 2.155 -1.764 1.00 0.39 C ATOM 497 SG CYS A 36 9.007 1.611 -0.133 1.00 0.82 S ATOM 0 H CYS A 36 7.661 3.442 -3.822 1.00 0.37 H new ATOM 0 HA CYS A 36 9.686 3.946 -1.730 1.00 0.38 H new ATOM 0 HB2 CYS A 36 7.427 2.474 -1.677 1.00 0.39 H new ATOM 0 HB3 CYS A 36 8.479 1.286 -2.422 1.00 0.39 H new ATOM 502 N PRO A 37 11.538 2.467 -2.859 1.00 0.52 N ATOM 503 CA PRO A 37 12.470 1.538 -3.466 1.00 0.68 C ATOM 504 C PRO A 37 11.829 0.145 -3.367 1.00 0.79 C ATOM 505 O PRO A 37 11.133 -0.127 -2.386 1.00 0.93 O ATOM 506 CB PRO A 37 13.753 1.663 -2.638 1.00 0.97 C ATOM 507 CG PRO A 37 13.239 2.090 -1.262 1.00 0.98 C ATOM 508 CD PRO A 37 12.002 2.922 -1.574 1.00 0.70 C ATOM 0 HA PRO A 37 12.698 1.726 -4.515 1.00 0.68 H new ATOM 0 HB2 PRO A 37 14.295 0.719 -2.590 1.00 0.97 H new ATOM 0 HB3 PRO A 37 14.435 2.401 -3.060 1.00 0.97 H new ATOM 0 HG2 PRO A 37 12.994 1.228 -0.642 1.00 0.98 H new ATOM 0 HG3 PRO A 37 13.985 2.671 -0.720 1.00 0.98 H new ATOM 0 HD2 PRO A 37 11.236 2.785 -0.811 1.00 0.70 H new ATOM 0 HD3 PRO A 37 12.242 3.985 -1.599 1.00 0.70 H new ATOM 516 N PRO A 38 12.020 -0.754 -4.340 1.00 0.91 N ATOM 517 CA PRO A 38 12.946 -0.637 -5.454 1.00 1.01 C ATOM 518 C PRO A 38 12.410 0.240 -6.589 1.00 0.96 C ATOM 519 O PRO A 38 13.176 0.607 -7.480 1.00 1.39 O ATOM 520 CB PRO A 38 13.129 -2.073 -5.945 1.00 1.26 C ATOM 521 CG PRO A 38 11.760 -2.697 -5.676 1.00 1.31 C ATOM 522 CD PRO A 38 11.390 -2.064 -4.335 1.00 1.17 C ATOM 0 HA PRO A 38 13.873 -0.159 -5.138 1.00 1.01 H new ATOM 0 HB2 PRO A 38 13.390 -2.109 -7.003 1.00 1.26 H new ATOM 0 HB3 PRO A 38 13.922 -2.588 -5.403 1.00 1.26 H new ATOM 0 HG2 PRO A 38 11.039 -2.454 -6.456 1.00 1.31 H new ATOM 0 HG3 PRO A 38 11.810 -3.784 -5.616 1.00 1.31 H new ATOM 0 HD2 PRO A 38 10.309 -1.980 -4.225 1.00 1.17 H new ATOM 0 HD3 PRO A 38 11.749 -2.669 -3.502 1.00 1.17 H new ATOM 530 N TYR A 39 11.120 0.574 -6.587 1.00 0.77 N ATOM 531 CA TYR A 39 10.509 1.329 -7.667 1.00 1.01 C ATOM 532 C TYR A 39 11.200 2.688 -7.808 1.00 1.37 C ATOM 533 O TYR A 39 11.748 3.005 -8.865 1.00 1.73 O ATOM 534 CB TYR A 39 8.995 1.463 -7.433 1.00 1.09 C ATOM 535 CG TYR A 39 8.261 0.146 -7.235 1.00 1.21 C ATOM 536 CD1 TYR A 39 8.106 -0.397 -5.944 1.00 1.04 C ATOM 537 CD2 TYR A 39 7.654 -0.492 -8.332 1.00 1.98 C ATOM 538 CE1 TYR A 39 7.370 -1.582 -5.761 1.00 1.50 C ATOM 539 CE2 TYR A 39 6.957 -1.696 -8.154 1.00 2.51 C ATOM 540 CZ TYR A 39 6.780 -2.219 -6.865 1.00 2.25 C ATOM 541 OH TYR A 39 6.054 -3.361 -6.718 1.00 2.89 O ATOM 0 H TYR A 39 10.475 0.327 -5.836 1.00 0.77 H new ATOM 0 HA TYR A 39 10.641 0.796 -8.609 1.00 1.01 H new ATOM 0 HB2 TYR A 39 8.831 2.089 -6.556 1.00 1.09 H new ATOM 0 HB3 TYR A 39 8.555 1.984 -8.283 1.00 1.09 H new ATOM 0 HD1 TYR A 39 8.553 0.097 -5.094 1.00 1.04 H new ATOM 0 HD2 TYR A 39 7.725 -0.053 -9.316 1.00 1.98 H new ATOM 0 HE1 TYR A 39 7.259 -2.002 -4.772 1.00 1.50 H new ATOM 0 HE2 TYR A 39 6.557 -2.220 -9.009 1.00 2.51 H new ATOM 0 HH TYR A 39 5.645 -3.376 -5.827 1.00 2.89 H new ATOM 551 N VAL A 40 11.193 3.469 -6.732 1.00 1.42 N ATOM 552 CA VAL A 40 11.781 4.792 -6.657 1.00 1.90 C ATOM 553 C VAL A 40 13.066 4.701 -5.844 1.00 3.81 C ATOM 554 O VAL A 40 14.135 4.575 -6.429 1.00 4.72 O ATOM 555 CB VAL A 40 10.762 5.759 -6.068 1.00 1.08 C ATOM 556 CG1 VAL A 40 11.345 7.155 -5.849 1.00 2.04 C ATOM 557 CG2 VAL A 40 9.554 5.863 -6.999 1.00 2.57 C ATOM 558 OXT VAL A 40 13.023 4.587 -4.625 1.00 5.14 O ATOM 0 H VAL A 40 10.758 3.181 -5.855 1.00 1.42 H new ATOM 0 HA VAL A 40 12.043 5.175 -7.643 1.00 1.90 H new ATOM 0 HB VAL A 40 10.465 5.364 -5.096 1.00 1.08 H new ATOM 0 HG11 VAL A 40 10.580 7.807 -5.428 1.00 2.04 H new ATOM 0 HG12 VAL A 40 12.188 7.093 -5.161 1.00 2.04 H new ATOM 0 HG13 VAL A 40 11.684 7.562 -6.802 1.00 2.04 H new ATOM 0 HG21 VAL A 40 8.827 6.555 -6.575 1.00 2.57 H new ATOM 0 HG22 VAL A 40 9.877 6.228 -7.974 1.00 2.57 H new ATOM 0 HG23 VAL A 40 9.096 4.880 -7.112 1.00 2.57 H new