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 75:sc= 0.00477 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.855 K(o=0.86,f=-0.0034) USER MOD Single : A 5 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.41) USER MOD Single : A 9 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.3) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -48:sc= 1.36 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 29 TYR OH : rot -126:sc= 1.26 USER MOD Single : A 30 MET CE :methyl -169:sc=-0.00456 (180deg=-0.294) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 87:sc= 0.00345 USER MOD Single : A 39 TYR OH : rot -88:sc= 0.75 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -6.167 2.494 7.999 1.00 0.78 N ATOM 16 CA ALA A 2 -4.814 1.988 8.180 1.00 0.73 C ATOM 17 C ALA A 2 -4.144 1.780 6.834 1.00 0.55 C ATOM 18 O ALA A 2 -2.940 1.951 6.749 1.00 0.56 O ATOM 19 CB ALA A 2 -4.759 0.682 8.970 1.00 1.34 C ATOM 0 HA ALA A 2 -4.284 2.744 8.759 1.00 0.73 H new ATOM 0 HB1 ALA A 2 -3.722 0.360 9.069 1.00 1.34 H new ATOM 0 HB2 ALA A 2 -5.187 0.838 9.960 1.00 1.34 H new ATOM 0 HB3 ALA A 2 -5.329 -0.085 8.445 1.00 1.34 H new ATOM 25 N CYS A 3 -4.893 1.435 5.787 1.00 0.57 N ATOM 26 CA CYS A 3 -4.408 1.452 4.410 1.00 0.54 C ATOM 27 C CYS A 3 -3.418 2.592 4.163 1.00 0.55 C ATOM 28 O CYS A 3 -2.253 2.357 3.852 1.00 0.51 O ATOM 29 CB CYS A 3 -5.591 1.596 3.454 1.00 0.70 C ATOM 30 SG CYS A 3 -6.360 0.024 3.072 1.00 1.07 S ATOM 0 H CYS A 3 -5.863 1.133 5.873 1.00 0.57 H new ATOM 0 HA CYS A 3 -3.886 0.512 4.233 1.00 0.54 H new ATOM 0 HB2 CYS A 3 -6.332 2.261 3.896 1.00 0.70 H new ATOM 0 HB3 CYS A 3 -5.252 2.065 2.530 1.00 0.70 H new ATOM 35 N GLU A 4 -3.846 3.841 4.348 1.00 0.68 N ATOM 36 CA GLU A 4 -2.962 4.974 4.126 1.00 0.74 C ATOM 37 C GLU A 4 -1.715 4.852 5.010 1.00 0.60 C ATOM 38 O GLU A 4 -0.601 5.082 4.543 1.00 0.59 O ATOM 39 CB GLU A 4 -3.731 6.281 4.368 1.00 1.00 C ATOM 40 CG GLU A 4 -2.840 7.520 4.184 1.00 2.40 C ATOM 41 CD GLU A 4 -3.338 8.418 3.078 1.00 2.61 C ATOM 42 OE1 GLU A 4 -4.285 9.181 3.353 1.00 2.98 O ATOM 43 OE2 GLU A 4 -2.796 8.326 1.956 1.00 3.64 O ATOM 0 H GLU A 4 -4.789 4.087 4.648 1.00 0.68 H new ATOM 0 HA GLU A 4 -2.617 4.983 3.092 1.00 0.74 H new ATOM 0 HB2 GLU A 4 -4.575 6.337 3.680 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -4.142 6.277 5.378 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -2.803 8.082 5.118 1.00 2.40 H new ATOM 0 HG3 GLU A 4 -1.821 7.203 3.962 1.00 2.40 H new ATOM 50 N GLN A 5 -1.893 4.487 6.282 1.00 0.59 N ATOM 51 CA GLN A 5 -0.791 4.351 7.228 1.00 0.58 C ATOM 52 C GLN A 5 0.199 3.267 6.788 1.00 0.46 C ATOM 53 O GLN A 5 1.404 3.395 6.999 1.00 0.51 O ATOM 54 CB GLN A 5 -1.322 4.165 8.664 1.00 0.70 C ATOM 55 CG GLN A 5 -1.148 2.768 9.285 1.00 2.09 C ATOM 56 CD GLN A 5 -2.032 2.538 10.508 1.00 2.86 C ATOM 57 OE1 GLN A 5 -2.620 3.457 11.069 1.00 3.34 O ATOM 58 NE2 GLN A 5 -2.167 1.287 10.922 1.00 4.07 N ATOM 0 H GLN A 5 -2.808 4.278 6.682 1.00 0.59 H new ATOM 0 HA GLN A 5 -0.218 5.278 7.234 1.00 0.58 H new ATOM 0 HB2 GLN A 5 -0.824 4.889 9.308 1.00 0.70 H new ATOM 0 HB3 GLN A 5 -2.384 4.411 8.670 1.00 0.70 H new ATOM 0 HG2 GLN A 5 -1.376 2.013 8.533 1.00 2.09 H new ATOM 0 HG3 GLN A 5 -0.104 2.631 9.568 1.00 2.09 H new ATOM 0 HE21 GLN A 5 -1.671 0.535 10.444 1.00 4.07 H new ATOM 0 HE22 GLN A 5 -2.767 1.076 11.719 1.00 4.07 H new ATOM 67 N ALA A 6 -0.306 2.192 6.187 1.00 0.39 N ATOM 68 CA ALA A 6 0.500 1.111 5.668 1.00 0.33 C ATOM 69 C ALA A 6 1.358 1.664 4.542 1.00 0.25 C ATOM 70 O ALA A 6 2.578 1.516 4.533 1.00 0.32 O ATOM 71 CB ALA A 6 -0.427 -0.005 5.178 1.00 0.42 C ATOM 0 H ALA A 6 -1.307 2.054 6.049 1.00 0.39 H new ATOM 0 HA ALA A 6 1.153 0.693 6.434 1.00 0.33 H new ATOM 0 HB1 ALA A 6 0.170 -0.827 4.784 1.00 0.42 H new ATOM 0 HB2 ALA A 6 -1.035 -0.364 6.008 1.00 0.42 H new ATOM 0 HB3 ALA A 6 -1.077 0.381 4.393 1.00 0.42 H new ATOM 77 N ALA A 7 0.725 2.349 3.600 1.00 0.25 N ATOM 78 CA ALA A 7 1.443 2.931 2.487 1.00 0.30 C ATOM 79 C ALA A 7 2.439 4.003 2.918 1.00 0.31 C ATOM 80 O ALA A 7 3.551 4.056 2.394 1.00 0.34 O ATOM 81 CB ALA A 7 0.455 3.361 1.422 1.00 0.40 C ATOM 0 H ALA A 7 -0.282 2.512 3.589 1.00 0.25 H new ATOM 0 HA ALA A 7 2.085 2.174 2.035 1.00 0.30 H new ATOM 0 HB1 ALA A 7 0.993 3.800 0.582 1.00 0.40 H new ATOM 0 HB2 ALA A 7 -0.109 2.494 1.078 1.00 0.40 H new ATOM 0 HB3 ALA A 7 -0.231 4.099 1.839 1.00 0.40 H new ATOM 87 N ILE A 8 2.096 4.777 3.944 1.00 0.35 N ATOM 88 CA ILE A 8 3.001 5.721 4.595 1.00 0.41 C ATOM 89 C ILE A 8 4.282 4.998 5.014 1.00 0.38 C ATOM 90 O ILE A 8 5.366 5.586 5.036 1.00 0.49 O ATOM 91 CB ILE A 8 2.279 6.373 5.804 1.00 0.52 C ATOM 92 CG1 ILE A 8 1.979 7.862 5.617 1.00 0.70 C ATOM 93 CG2 ILE A 8 3.022 6.262 7.129 1.00 0.60 C ATOM 94 CD1 ILE A 8 0.580 8.239 6.114 1.00 1.99 C ATOM 0 H ILE A 8 1.162 4.766 4.355 1.00 0.35 H new ATOM 0 HA ILE A 8 3.282 6.516 3.904 1.00 0.41 H new ATOM 0 HB ILE A 8 1.359 5.790 5.842 1.00 0.52 H new ATOM 0 HG12 ILE A 8 2.724 8.451 6.153 1.00 0.70 H new ATOM 0 HG13 ILE A 8 2.069 8.119 4.562 1.00 0.70 H new ATOM 0 HG21 ILE A 8 2.441 6.746 7.914 1.00 0.60 H new ATOM 0 HG22 ILE A 8 3.165 5.211 7.379 1.00 0.60 H new ATOM 0 HG23 ILE A 8 3.993 6.750 7.044 1.00 0.60 H new ATOM 0 HD11 ILE A 8 0.414 9.305 5.960 1.00 1.99 H new ATOM 0 HD12 ILE A 8 -0.168 7.672 5.560 1.00 1.99 H new ATOM 0 HD13 ILE A 8 0.497 8.009 7.176 1.00 1.99 H new ATOM 106 N GLN A 9 4.153 3.735 5.416 1.00 0.37 N ATOM 107 CA GLN A 9 5.262 2.973 5.941 1.00 0.42 C ATOM 108 C GLN A 9 6.122 2.431 4.799 1.00 0.43 C ATOM 109 O GLN A 9 7.238 1.993 5.064 1.00 0.52 O ATOM 110 CB GLN A 9 4.722 1.874 6.867 1.00 0.48 C ATOM 111 CG GLN A 9 5.775 1.255 7.791 1.00 0.59 C ATOM 112 CD GLN A 9 6.540 2.297 8.596 1.00 1.62 C ATOM 113 OE1 GLN A 9 7.763 2.241 8.713 1.00 2.64 O ATOM 114 NE2 GLN A 9 5.850 3.276 9.167 1.00 3.15 N ATOM 0 H GLN A 9 3.273 3.220 5.383 1.00 0.37 H new ATOM 0 HA GLN A 9 5.916 3.610 6.536 1.00 0.42 H new ATOM 0 HB2 GLN A 9 3.920 2.290 7.477 1.00 0.48 H new ATOM 0 HB3 GLN A 9 4.282 1.085 6.257 1.00 0.48 H new ATOM 0 HG2 GLN A 9 5.288 0.560 8.475 1.00 0.59 H new ATOM 0 HG3 GLN A 9 6.479 0.675 7.195 1.00 0.59 H new ATOM 0 HE21 GLN A 9 4.836 3.313 9.064 1.00 3.15 H new ATOM 0 HE22 GLN A 9 6.334 3.992 9.709 1.00 3.15 H new ATOM 123 N CYS A 10 5.662 2.494 3.542 1.00 0.38 N ATOM 124 CA CYS A 10 6.474 2.186 2.369 1.00 0.40 C ATOM 125 C CYS A 10 6.687 0.674 2.306 1.00 0.45 C ATOM 126 O CYS A 10 7.812 0.182 2.242 1.00 0.52 O ATOM 127 CB CYS A 10 7.769 3.019 2.406 1.00 0.46 C ATOM 128 SG CYS A 10 8.583 3.433 0.852 1.00 0.69 S ATOM 0 H CYS A 10 4.705 2.764 3.314 1.00 0.38 H new ATOM 0 HA CYS A 10 5.974 2.466 1.442 1.00 0.40 H new ATOM 0 HB2 CYS A 10 7.545 3.954 2.920 1.00 0.46 H new ATOM 0 HB3 CYS A 10 8.489 2.481 3.022 1.00 0.46 H new ATOM 133 N VAL A 11 5.581 -0.072 2.370 1.00 0.48 N ATOM 134 CA VAL A 11 5.555 -1.524 2.439 1.00 0.52 C ATOM 135 C VAL A 11 4.358 -2.048 1.642 1.00 0.50 C ATOM 136 O VAL A 11 3.215 -1.878 2.074 1.00 0.46 O ATOM 137 CB VAL A 11 5.484 -2.028 3.891 1.00 0.51 C ATOM 138 CG1 VAL A 11 6.661 -2.941 4.215 1.00 0.67 C ATOM 139 CG2 VAL A 11 5.459 -0.892 4.896 1.00 0.54 C ATOM 0 H VAL A 11 4.648 0.340 2.375 1.00 0.48 H new ATOM 0 HA VAL A 11 6.483 -1.901 2.009 1.00 0.52 H new ATOM 0 HB VAL A 11 4.550 -2.584 3.971 1.00 0.51 H new ATOM 0 HG11 VAL A 11 6.584 -3.282 5.248 1.00 0.67 H new ATOM 0 HG12 VAL A 11 6.648 -3.802 3.547 1.00 0.67 H new ATOM 0 HG13 VAL A 11 7.594 -2.393 4.082 1.00 0.67 H new ATOM 0 HG21 VAL A 11 5.409 -1.300 5.905 1.00 0.54 H new ATOM 0 HG22 VAL A 11 6.364 -0.294 4.791 1.00 0.54 H new ATOM 0 HG23 VAL A 11 4.586 -0.265 4.714 1.00 0.54 H new ATOM 149 N GLU A 12 4.598 -2.749 0.531 1.00 0.54 N ATOM 150 CA GLU A 12 3.552 -3.570 -0.071 1.00 0.54 C ATOM 151 C GLU A 12 3.040 -4.484 1.026 1.00 0.39 C ATOM 152 O GLU A 12 1.838 -4.567 1.266 1.00 0.60 O ATOM 153 CB GLU A 12 4.077 -4.444 -1.210 1.00 0.76 C ATOM 154 CG GLU A 12 4.328 -3.747 -2.550 1.00 0.74 C ATOM 155 CD GLU A 12 4.793 -4.817 -3.520 1.00 0.95 C ATOM 156 OE1 GLU A 12 5.962 -5.233 -3.404 1.00 1.53 O ATOM 157 OE2 GLU A 12 3.936 -5.381 -4.228 1.00 1.99 O ATOM 0 H GLU A 12 5.492 -2.764 0.039 1.00 0.54 H new ATOM 0 HA GLU A 12 2.783 -2.919 -0.487 1.00 0.54 H new ATOM 0 HB2 GLU A 12 5.011 -4.903 -0.885 1.00 0.76 H new ATOM 0 HB3 GLU A 12 3.365 -5.253 -1.375 1.00 0.76 H new ATOM 0 HG2 GLU A 12 3.419 -3.266 -2.912 1.00 0.74 H new ATOM 0 HG3 GLU A 12 5.082 -2.967 -2.445 1.00 0.74 H new ATOM 164 N SER A 13 3.978 -5.050 1.777 1.00 0.37 N ATOM 165 CA SER A 13 3.713 -5.843 2.964 1.00 0.82 C ATOM 166 C SER A 13 3.249 -5.039 4.177 1.00 1.26 C ATOM 167 O SER A 13 3.621 -5.329 5.315 1.00 2.64 O ATOM 168 CB SER A 13 4.908 -6.744 3.257 1.00 0.84 C ATOM 169 OG SER A 13 5.060 -7.647 2.176 1.00 1.43 O ATOM 0 H SER A 13 4.973 -4.965 1.567 1.00 0.37 H new ATOM 0 HA SER A 13 2.850 -6.471 2.744 1.00 0.82 H new ATOM 0 HB2 SER A 13 5.811 -6.147 3.383 1.00 0.84 H new ATOM 0 HB3 SER A 13 4.753 -7.289 4.188 1.00 0.84 H new ATOM 0 HG SER A 13 5.826 -8.234 2.346 1.00 1.43 H new ATOM 175 N ALA A 14 2.415 -4.043 3.928 1.00 0.34 N ATOM 176 CA ALA A 14 1.518 -3.432 4.874 1.00 0.37 C ATOM 177 C ALA A 14 0.182 -3.283 4.143 1.00 0.39 C ATOM 178 O ALA A 14 -0.848 -3.706 4.663 1.00 0.55 O ATOM 179 CB ALA A 14 2.085 -2.112 5.394 1.00 0.41 C ATOM 0 H ALA A 14 2.348 -3.620 3.002 1.00 0.34 H new ATOM 0 HA ALA A 14 1.381 -4.038 5.770 1.00 0.37 H new ATOM 0 HB1 ALA A 14 1.387 -1.672 6.107 1.00 0.41 H new ATOM 0 HB2 ALA A 14 3.040 -2.295 5.887 1.00 0.41 H new ATOM 0 HB3 ALA A 14 2.233 -1.426 4.560 1.00 0.41 H new ATOM 185 N CYS A 15 0.171 -2.725 2.922 1.00 0.33 N ATOM 186 CA CYS A 15 -1.084 -2.542 2.198 1.00 0.39 C ATOM 187 C CYS A 15 -1.734 -3.885 1.937 1.00 0.40 C ATOM 188 O CYS A 15 -2.949 -3.984 1.993 1.00 0.46 O ATOM 189 CB CYS A 15 -0.828 -1.946 0.812 1.00 0.45 C ATOM 190 SG CYS A 15 -0.323 -0.233 0.716 1.00 0.73 S ATOM 0 H CYS A 15 1.002 -2.400 2.428 1.00 0.33 H new ATOM 0 HA CYS A 15 -1.710 -1.890 2.808 1.00 0.39 H new ATOM 0 HB2 CYS A 15 -0.061 -2.548 0.326 1.00 0.45 H new ATOM 0 HB3 CYS A 15 -1.740 -2.059 0.226 1.00 0.45 H new ATOM 195 N GLU A 16 -0.963 -4.909 1.588 1.00 0.40 N ATOM 196 CA GLU A 16 -1.540 -6.201 1.277 1.00 0.49 C ATOM 197 C GLU A 16 -2.275 -6.755 2.498 1.00 0.51 C ATOM 198 O GLU A 16 -3.394 -7.250 2.385 1.00 0.65 O ATOM 199 CB GLU A 16 -0.455 -7.123 0.714 1.00 0.60 C ATOM 200 CG GLU A 16 0.691 -7.461 1.676 1.00 2.04 C ATOM 201 CD GLU A 16 0.590 -8.864 2.229 1.00 2.40 C ATOM 202 OE1 GLU A 16 0.855 -9.797 1.440 1.00 2.23 O ATOM 203 OE2 GLU A 16 0.308 -9.031 3.432 1.00 3.86 O ATOM 0 H GLU A 16 0.053 -4.866 1.515 1.00 0.40 H new ATOM 0 HA GLU A 16 -2.297 -6.113 0.497 1.00 0.49 H new ATOM 0 HB2 GLU A 16 -0.924 -8.054 0.394 1.00 0.60 H new ATOM 0 HB3 GLU A 16 -0.033 -6.657 -0.176 1.00 0.60 H new ATOM 0 HG2 GLU A 16 1.642 -7.347 1.156 1.00 2.04 H new ATOM 0 HG3 GLU A 16 0.691 -6.748 2.501 1.00 2.04 H new ATOM 210 N SER A 17 -1.647 -6.642 3.664 1.00 0.52 N ATOM 211 CA SER A 17 -2.149 -7.168 4.914 1.00 0.64 C ATOM 212 C SER A 17 -3.394 -6.396 5.355 1.00 0.56 C ATOM 213 O SER A 17 -4.357 -6.976 5.853 1.00 1.17 O ATOM 214 CB SER A 17 -1.028 -7.064 5.957 1.00 1.03 C ATOM 215 OG SER A 17 0.252 -7.116 5.336 1.00 2.03 O ATOM 0 H SER A 17 -0.749 -6.167 3.761 1.00 0.52 H new ATOM 0 HA SER A 17 -2.443 -8.211 4.799 1.00 0.64 H new ATOM 0 HB2 SER A 17 -1.129 -6.132 6.513 1.00 1.03 H new ATOM 0 HB3 SER A 17 -1.120 -7.877 6.678 1.00 1.03 H new ATOM 0 HG SER A 17 0.280 -7.867 4.707 1.00 2.03 H new ATOM 221 N LEU A 18 -3.349 -5.071 5.212 1.00 0.38 N ATOM 222 CA LEU A 18 -4.438 -4.189 5.592 1.00 0.43 C ATOM 223 C LEU A 18 -5.567 -4.245 4.570 1.00 0.66 C ATOM 224 O LEU A 18 -6.702 -4.611 4.875 1.00 1.20 O ATOM 225 CB LEU A 18 -3.930 -2.740 5.652 1.00 0.87 C ATOM 226 CG LEU A 18 -3.406 -2.244 7.000 1.00 0.52 C ATOM 227 CD1 LEU A 18 -4.452 -2.462 8.100 1.00 0.70 C ATOM 228 CD2 LEU A 18 -2.118 -2.868 7.521 1.00 1.52 C ATOM 0 H LEU A 18 -2.543 -4.581 4.824 1.00 0.38 H new ATOM 0 HA LEU A 18 -4.808 -4.514 6.564 1.00 0.43 H new ATOM 0 HB2 LEU A 18 -3.133 -2.630 4.917 1.00 0.87 H new ATOM 0 HB3 LEU A 18 -4.742 -2.083 5.342 1.00 0.87 H new ATOM 0 HG LEU A 18 -3.192 -1.197 6.788 1.00 0.52 H new ATOM 0 HD11 LEU A 18 -4.060 -2.103 9.051 1.00 0.70 H new ATOM 0 HD12 LEU A 18 -5.361 -1.914 7.852 1.00 0.70 H new ATOM 0 HD13 LEU A 18 -4.680 -3.525 8.180 1.00 0.70 H new ATOM 0 HD21 LEU A 18 -1.862 -2.425 8.483 1.00 1.52 H new ATOM 0 HD22 LEU A 18 -2.257 -3.942 7.642 1.00 1.52 H new ATOM 0 HD23 LEU A 18 -1.312 -2.684 6.811 1.00 1.52 H new ATOM 240 N CYS A 19 -5.268 -3.788 3.365 1.00 0.38 N ATOM 241 CA CYS A 19 -6.265 -3.359 2.415 1.00 0.33 C ATOM 242 C CYS A 19 -6.754 -4.614 1.720 1.00 0.57 C ATOM 243 O CYS A 19 -5.940 -5.482 1.392 1.00 1.05 O ATOM 244 CB CYS A 19 -5.680 -2.431 1.353 1.00 0.22 C ATOM 245 SG CYS A 19 -4.904 -0.928 1.946 1.00 0.42 S ATOM 0 H CYS A 19 -4.311 -3.706 3.021 1.00 0.38 H new ATOM 0 HA CYS A 19 -7.054 -2.816 2.935 1.00 0.33 H new ATOM 0 HB2 CYS A 19 -4.943 -2.992 0.778 1.00 0.22 H new ATOM 0 HB3 CYS A 19 -6.478 -2.154 0.664 1.00 0.22 H new ATOM 250 N THR A 20 -8.054 -4.738 1.488 1.00 0.41 N ATOM 251 CA THR A 20 -8.595 -6.032 1.103 1.00 0.47 C ATOM 252 C THR A 20 -8.013 -6.517 -0.225 1.00 0.48 C ATOM 253 O THR A 20 -7.287 -7.508 -0.224 1.00 0.96 O ATOM 254 CB THR A 20 -10.127 -6.066 1.096 1.00 0.70 C ATOM 255 OG1 THR A 20 -10.630 -5.790 2.392 1.00 1.17 O ATOM 256 CG2 THR A 20 -10.555 -7.476 0.681 1.00 1.40 C ATOM 0 H THR A 20 -8.735 -3.982 1.557 1.00 0.41 H new ATOM 0 HA THR A 20 -8.281 -6.732 1.877 1.00 0.47 H new ATOM 0 HB THR A 20 -10.516 -5.317 0.406 1.00 0.70 H new ATOM 0 HG1 THR A 20 -11.610 -5.813 2.374 1.00 1.17 H new ATOM 0 HG21 THR A 20 -11.643 -7.536 0.665 1.00 1.40 H new ATOM 0 HG22 THR A 20 -10.165 -7.697 -0.313 1.00 1.40 H new ATOM 0 HG23 THR A 20 -10.162 -8.200 1.394 1.00 1.40 H new ATOM 264 N GLU A 21 -8.389 -5.874 -1.336 1.00 0.44 N ATOM 265 CA GLU A 21 -8.171 -6.255 -2.727 1.00 0.57 C ATOM 266 C GLU A 21 -9.400 -5.793 -3.508 1.00 0.77 C ATOM 267 O GLU A 21 -10.536 -5.996 -3.067 1.00 1.12 O ATOM 268 CB GLU A 21 -7.928 -7.766 -2.890 1.00 0.66 C ATOM 269 CG GLU A 21 -7.954 -8.279 -4.337 1.00 1.40 C ATOM 270 CD GLU A 21 -9.363 -8.378 -4.874 1.00 3.23 C ATOM 271 OE1 GLU A 21 -10.236 -8.797 -4.096 1.00 4.54 O ATOM 272 OE2 GLU A 21 -9.602 -7.962 -6.025 1.00 4.40 O ATOM 0 H GLU A 21 -8.900 -4.994 -1.273 1.00 0.44 H new ATOM 0 HA GLU A 21 -7.267 -5.780 -3.109 1.00 0.57 H new ATOM 0 HB2 GLU A 21 -6.961 -8.012 -2.451 1.00 0.66 H new ATOM 0 HB3 GLU A 21 -8.684 -8.303 -2.317 1.00 0.66 H new ATOM 0 HG2 GLU A 21 -7.370 -7.610 -4.970 1.00 1.40 H new ATOM 0 HG3 GLU A 21 -7.478 -9.258 -4.384 1.00 1.40 H new ATOM 279 N GLY A 22 -9.167 -5.139 -4.641 1.00 0.80 N ATOM 280 CA GLY A 22 -10.168 -4.703 -5.598 1.00 1.01 C ATOM 281 C GLY A 22 -9.746 -3.327 -6.073 1.00 1.21 C ATOM 282 O GLY A 22 -9.577 -3.081 -7.266 1.00 2.62 O ATOM 0 H GLY A 22 -8.221 -4.887 -4.929 1.00 0.80 H new ATOM 0 HA2 GLY A 22 -10.232 -5.398 -6.435 1.00 1.01 H new ATOM 0 HA3 GLY A 22 -11.155 -4.667 -5.137 1.00 1.01 H new ATOM 286 N GLU A 23 -9.485 -2.467 -5.096 1.00 0.65 N ATOM 287 CA GLU A 23 -9.178 -1.057 -5.249 1.00 0.66 C ATOM 288 C GLU A 23 -8.554 -0.502 -3.969 1.00 0.45 C ATOM 289 O GLU A 23 -7.680 0.364 -4.033 1.00 0.48 O ATOM 290 CB GLU A 23 -10.423 -0.271 -5.660 1.00 1.01 C ATOM 291 CG GLU A 23 -11.658 -0.574 -4.802 1.00 1.98 C ATOM 292 CD GLU A 23 -12.758 0.431 -5.033 1.00 2.60 C ATOM 293 OE1 GLU A 23 -12.614 1.282 -5.940 1.00 3.21 O ATOM 294 OE2 GLU A 23 -13.769 0.377 -4.307 1.00 3.67 O ATOM 0 H GLU A 23 -9.483 -2.757 -4.118 1.00 0.65 H new ATOM 0 HA GLU A 23 -8.445 -0.945 -6.048 1.00 0.66 H new ATOM 0 HB2 GLU A 23 -10.204 0.795 -5.601 1.00 1.01 H new ATOM 0 HB3 GLU A 23 -10.653 -0.492 -6.702 1.00 1.01 H new ATOM 0 HG2 GLU A 23 -12.025 -1.574 -5.033 1.00 1.98 H new ATOM 0 HG3 GLU A 23 -11.379 -0.572 -3.748 1.00 1.98 H new ATOM 301 N ASP A 24 -8.976 -1.017 -2.813 1.00 0.36 N ATOM 302 CA ASP A 24 -8.430 -0.663 -1.515 1.00 0.36 C ATOM 303 C ASP A 24 -6.926 -0.825 -1.558 1.00 0.31 C ATOM 304 O ASP A 24 -6.176 0.109 -1.281 1.00 0.36 O ATOM 305 CB ASP A 24 -8.989 -1.618 -0.457 1.00 0.48 C ATOM 306 CG ASP A 24 -8.839 -1.137 0.955 1.00 0.65 C ATOM 307 OD1 ASP A 24 -8.801 0.085 1.204 1.00 1.68 O ATOM 308 OD2 ASP A 24 -8.905 -2.030 1.818 1.00 1.84 O ATOM 0 H ASP A 24 -9.725 -1.708 -2.759 1.00 0.36 H new ATOM 0 HA ASP A 24 -8.697 0.365 -1.271 1.00 0.36 H new ATOM 0 HB2 ASP A 24 -10.047 -1.786 -0.660 1.00 0.48 H new ATOM 0 HB3 ASP A 24 -8.489 -2.581 -0.555 1.00 0.48 H new ATOM 313 N ARG A 25 -6.500 -2.037 -1.933 1.00 0.28 N ATOM 314 CA ARG A 25 -5.097 -2.293 -2.173 1.00 0.29 C ATOM 315 C ARG A 25 -4.614 -1.273 -3.184 1.00 0.29 C ATOM 316 O ARG A 25 -3.770 -0.469 -2.831 1.00 0.30 O ATOM 317 CB ARG A 25 -4.807 -3.728 -2.645 1.00 0.37 C ATOM 318 CG ARG A 25 -4.869 -4.694 -1.462 1.00 0.42 C ATOM 319 CD ARG A 25 -4.470 -6.132 -1.812 1.00 0.59 C ATOM 320 NE ARG A 25 -4.575 -6.967 -0.606 1.00 0.58 N ATOM 321 CZ ARG A 25 -4.528 -8.307 -0.548 1.00 0.94 C ATOM 322 NH1 ARG A 25 -4.432 -9.035 -1.663 1.00 1.48 N ATOM 323 NH2 ARG A 25 -4.586 -8.899 0.641 1.00 1.15 N ATOM 0 H ARG A 25 -7.110 -2.842 -2.073 1.00 0.28 H new ATOM 0 HA ARG A 25 -4.557 -2.197 -1.231 1.00 0.29 H new ATOM 0 HB2 ARG A 25 -5.532 -4.023 -3.403 1.00 0.37 H new ATOM 0 HB3 ARG A 25 -3.822 -3.774 -3.110 1.00 0.37 H new ATOM 0 HG2 ARG A 25 -4.214 -4.328 -0.672 1.00 0.42 H new ATOM 0 HG3 ARG A 25 -5.882 -4.696 -1.060 1.00 0.42 H new ATOM 0 HD2 ARG A 25 -5.118 -6.522 -2.597 1.00 0.59 H new ATOM 0 HD3 ARG A 25 -3.451 -6.156 -2.199 1.00 0.59 H new ATOM 0 HE ARG A 25 -4.696 -6.476 0.280 1.00 0.58 H new ATOM 0 HH11 ARG A 25 -4.394 -8.573 -2.572 1.00 1.48 H new ATOM 0 HH12 ARG A 25 -4.397 -10.053 -1.606 1.00 1.48 H new ATOM 0 HH21 ARG A 25 -4.665 -8.336 1.488 1.00 1.15 H new ATOM 0 HH22 ARG A 25 -4.552 -9.916 0.706 1.00 1.15 H new ATOM 337 N THR A 26 -5.149 -1.285 -4.404 1.00 0.37 N ATOM 338 CA THR A 26 -4.661 -0.477 -5.507 1.00 0.37 C ATOM 339 C THR A 26 -4.240 0.936 -5.079 1.00 0.30 C ATOM 340 O THR A 26 -3.086 1.301 -5.275 1.00 0.27 O ATOM 341 CB THR A 26 -5.717 -0.463 -6.616 1.00 0.48 C ATOM 342 OG1 THR A 26 -6.315 -1.748 -6.720 1.00 0.62 O ATOM 343 CG2 THR A 26 -5.090 -0.056 -7.948 1.00 0.69 C ATOM 0 H THR A 26 -5.948 -1.869 -4.652 1.00 0.37 H new ATOM 0 HA THR A 26 -3.747 -0.931 -5.889 1.00 0.37 H new ATOM 0 HB THR A 26 -6.485 0.269 -6.366 1.00 0.48 H new ATOM 0 HG1 THR A 26 -6.992 -1.737 -7.429 1.00 0.62 H new ATOM 0 HG21 THR A 26 -5.855 -0.052 -8.724 1.00 0.69 H new ATOM 0 HG22 THR A 26 -4.659 0.941 -7.858 1.00 0.69 H new ATOM 0 HG23 THR A 26 -4.308 -0.767 -8.214 1.00 0.69 H new ATOM 351 N GLY A 27 -5.130 1.716 -4.465 1.00 0.38 N ATOM 352 CA GLY A 27 -4.820 3.095 -4.097 1.00 0.47 C ATOM 353 C GLY A 27 -3.620 3.179 -3.149 1.00 0.45 C ATOM 354 O GLY A 27 -2.757 4.046 -3.294 1.00 0.60 O ATOM 0 H GLY A 27 -6.071 1.415 -4.213 1.00 0.38 H new ATOM 0 HA2 GLY A 27 -4.612 3.673 -4.998 1.00 0.47 H new ATOM 0 HA3 GLY A 27 -5.690 3.548 -3.622 1.00 0.47 H new ATOM 358 N CYS A 28 -3.566 2.269 -2.181 1.00 0.40 N ATOM 359 CA CYS A 28 -2.502 2.169 -1.186 1.00 0.42 C ATOM 360 C CYS A 28 -1.206 1.733 -1.865 1.00 0.39 C ATOM 361 O CYS A 28 -0.111 2.201 -1.572 1.00 0.46 O ATOM 362 CB CYS A 28 -2.973 1.130 -0.160 1.00 0.42 C ATOM 363 SG CYS A 28 -1.975 0.870 1.315 1.00 0.67 S ATOM 0 H CYS A 28 -4.286 1.556 -2.063 1.00 0.40 H new ATOM 0 HA CYS A 28 -2.303 3.123 -0.698 1.00 0.42 H new ATOM 0 HB2 CYS A 28 -3.975 1.413 0.163 1.00 0.42 H new ATOM 0 HB3 CYS A 28 -3.062 0.173 -0.674 1.00 0.42 H new ATOM 368 N TYR A 29 -1.347 0.809 -2.803 1.00 0.43 N ATOM 369 CA TYR A 29 -0.259 0.080 -3.420 1.00 0.40 C ATOM 370 C TYR A 29 0.467 1.064 -4.333 1.00 0.38 C ATOM 371 O TYR A 29 1.681 1.212 -4.241 1.00 0.34 O ATOM 372 CB TYR A 29 -0.854 -1.100 -4.210 1.00 0.47 C ATOM 373 CG TYR A 29 -0.150 -2.409 -3.964 1.00 0.49 C ATOM 374 CD1 TYR A 29 -0.408 -3.052 -2.739 1.00 0.66 C ATOM 375 CD2 TYR A 29 0.578 -3.070 -4.965 1.00 0.73 C ATOM 376 CE1 TYR A 29 0.113 -4.326 -2.482 1.00 0.67 C ATOM 377 CE2 TYR A 29 1.111 -4.342 -4.701 1.00 0.81 C ATOM 378 CZ TYR A 29 0.917 -4.949 -3.446 1.00 0.64 C ATOM 379 OH TYR A 29 1.596 -6.081 -3.127 1.00 0.92 O ATOM 0 H TYR A 29 -2.261 0.539 -3.167 1.00 0.43 H new ATOM 0 HA TYR A 29 0.444 -0.326 -2.693 1.00 0.40 H new ATOM 0 HB2 TYR A 29 -1.906 -1.208 -3.947 1.00 0.47 H new ATOM 0 HB3 TYR A 29 -0.814 -0.870 -5.275 1.00 0.47 H new ATOM 0 HD1 TYR A 29 -1.012 -2.559 -1.992 1.00 0.66 H new ATOM 0 HD2 TYR A 29 0.727 -2.605 -5.928 1.00 0.73 H new ATOM 0 HE1 TYR A 29 -0.103 -4.824 -1.549 1.00 0.67 H new ATOM 0 HE2 TYR A 29 1.673 -4.858 -5.466 1.00 0.81 H new ATOM 0 HH TYR A 29 2.547 -5.960 -3.330 1.00 0.92 H new ATOM 389 N MET A 30 -0.293 1.765 -5.180 1.00 0.44 N ATOM 390 CA MET A 30 0.174 2.801 -6.093 1.00 0.50 C ATOM 391 C MET A 30 1.170 3.733 -5.404 1.00 0.42 C ATOM 392 O MET A 30 2.182 4.114 -5.987 1.00 0.45 O ATOM 393 CB MET A 30 -1.025 3.604 -6.615 1.00 0.68 C ATOM 394 CG MET A 30 -1.968 2.807 -7.528 1.00 0.90 C ATOM 395 SD MET A 30 -1.948 3.291 -9.269 1.00 1.59 S ATOM 396 CE MET A 30 -3.125 2.112 -9.955 1.00 2.72 C ATOM 0 H MET A 30 -1.300 1.614 -5.247 1.00 0.44 H new ATOM 0 HA MET A 30 0.684 2.322 -6.929 1.00 0.50 H new ATOM 0 HB2 MET A 30 -1.593 3.981 -5.765 1.00 0.68 H new ATOM 0 HB3 MET A 30 -0.656 4.472 -7.162 1.00 0.68 H new ATOM 0 HG2 MET A 30 -1.708 1.751 -7.458 1.00 0.90 H new ATOM 0 HG3 MET A 30 -2.985 2.910 -7.151 1.00 0.90 H new ATOM 0 HE1 MET A 30 -3.082 2.146 -11.044 1.00 2.72 H new ATOM 0 HE2 MET A 30 -2.875 1.108 -9.613 1.00 2.72 H new ATOM 0 HE3 MET A 30 -4.131 2.368 -9.624 1.00 2.72 H new ATOM 406 N TYR A 31 0.870 4.132 -4.167 1.00 0.40 N ATOM 407 CA TYR A 31 1.759 4.987 -3.405 1.00 0.40 C ATOM 408 C TYR A 31 3.141 4.344 -3.297 1.00 0.33 C ATOM 409 O TYR A 31 4.107 4.871 -3.843 1.00 0.37 O ATOM 410 CB TYR A 31 1.141 5.286 -2.036 1.00 0.39 C ATOM 411 CG TYR A 31 2.012 6.145 -1.145 1.00 0.50 C ATOM 412 CD1 TYR A 31 3.130 5.609 -0.476 1.00 0.48 C ATOM 413 CD2 TYR A 31 1.616 7.463 -0.843 1.00 0.98 C ATOM 414 CE1 TYR A 31 3.991 6.445 0.251 1.00 0.68 C ATOM 415 CE2 TYR A 31 2.395 8.253 0.018 1.00 1.19 C ATOM 416 CZ TYR A 31 3.630 7.777 0.475 1.00 0.92 C ATOM 417 OH TYR A 31 4.554 8.633 0.990 1.00 1.14 O ATOM 0 H TYR A 31 0.014 3.872 -3.677 1.00 0.40 H new ATOM 0 HA TYR A 31 1.890 5.940 -3.918 1.00 0.40 H new ATOM 0 HB2 TYR A 31 0.183 5.785 -2.182 1.00 0.39 H new ATOM 0 HB3 TYR A 31 0.935 4.344 -1.528 1.00 0.39 H new ATOM 0 HD1 TYR A 31 3.326 4.548 -0.523 1.00 0.48 H new ATOM 0 HD2 TYR A 31 0.712 7.866 -1.274 1.00 0.98 H new ATOM 0 HE1 TYR A 31 4.925 6.063 0.635 1.00 0.68 H new ATOM 0 HE2 TYR A 31 2.042 9.226 0.327 1.00 1.19 H new ATOM 0 HH TYR A 31 5.202 8.872 0.295 1.00 1.14 H new ATOM 427 N ILE A 32 3.249 3.215 -2.595 1.00 0.26 N ATOM 428 CA ILE A 32 4.515 2.509 -2.395 1.00 0.22 C ATOM 429 C ILE A 32 5.189 2.314 -3.736 1.00 0.22 C ATOM 430 O ILE A 32 6.371 2.586 -3.911 1.00 0.24 O ATOM 431 CB ILE A 32 4.225 1.149 -1.753 1.00 0.26 C ATOM 432 CG1 ILE A 32 3.929 1.374 -0.276 1.00 0.52 C ATOM 433 CG2 ILE A 32 5.373 0.132 -1.843 1.00 0.61 C ATOM 434 CD1 ILE A 32 2.883 0.382 0.166 1.00 0.38 C ATOM 0 H ILE A 32 2.454 2.761 -2.146 1.00 0.26 H new ATOM 0 HA ILE A 32 5.172 3.085 -1.744 1.00 0.22 H new ATOM 0 HB ILE A 32 3.387 0.727 -2.308 1.00 0.26 H new ATOM 0 HG12 ILE A 32 4.838 1.253 0.314 1.00 0.52 H new ATOM 0 HG13 ILE A 32 3.576 2.392 -0.112 1.00 0.52 H new ATOM 0 HG21 ILE A 32 5.073 -0.799 -1.361 1.00 0.61 H new ATOM 0 HG22 ILE A 32 5.607 -0.060 -2.890 1.00 0.61 H new ATOM 0 HG23 ILE A 32 6.254 0.533 -1.342 1.00 0.61 H new ATOM 0 HD11 ILE A 32 2.662 0.533 1.223 1.00 0.38 H new ATOM 0 HD12 ILE A 32 1.975 0.526 -0.419 1.00 0.38 H new ATOM 0 HD13 ILE A 32 3.255 -0.631 0.014 1.00 0.38 H new ATOM 446 N TYR A 33 4.395 1.864 -4.685 1.00 0.28 N ATOM 447 CA TYR A 33 4.819 1.492 -6.008 1.00 0.34 C ATOM 448 C TYR A 33 5.435 2.699 -6.741 1.00 0.40 C ATOM 449 O TYR A 33 6.186 2.518 -7.693 1.00 0.50 O ATOM 450 CB TYR A 33 3.557 0.965 -6.669 1.00 0.43 C ATOM 451 CG TYR A 33 3.745 0.347 -8.030 1.00 0.51 C ATOM 452 CD1 TYR A 33 3.940 -1.046 -8.089 1.00 0.64 C ATOM 453 CD2 TYR A 33 3.537 1.079 -9.212 1.00 0.72 C ATOM 454 CE1 TYR A 33 3.733 -1.731 -9.291 1.00 0.83 C ATOM 455 CE2 TYR A 33 3.364 0.389 -10.423 1.00 0.78 C ATOM 456 CZ TYR A 33 3.377 -1.016 -10.441 1.00 0.82 C ATOM 457 OH TYR A 33 3.125 -1.677 -11.607 1.00 1.23 O ATOM 0 H TYR A 33 3.392 1.744 -4.543 1.00 0.28 H new ATOM 0 HA TYR A 33 5.606 0.738 -6.018 1.00 0.34 H new ATOM 0 HB2 TYR A 33 3.107 0.222 -6.011 1.00 0.43 H new ATOM 0 HB3 TYR A 33 2.845 1.785 -6.757 1.00 0.43 H new ATOM 0 HD1 TYR A 33 4.249 -1.586 -7.206 1.00 0.64 H new ATOM 0 HD2 TYR A 33 3.511 2.158 -9.189 1.00 0.72 H new ATOM 0 HE1 TYR A 33 3.847 -2.804 -9.332 1.00 0.83 H new ATOM 0 HE2 TYR A 33 3.221 0.939 -11.341 1.00 0.78 H new ATOM 0 HH TYR A 33 2.891 -1.031 -12.305 1.00 1.23 H new ATOM 467 N SER A 34 5.146 3.924 -6.292 1.00 0.44 N ATOM 468 CA SER A 34 5.763 5.149 -6.782 1.00 0.60 C ATOM 469 C SER A 34 6.669 5.842 -5.755 1.00 0.57 C ATOM 470 O SER A 34 7.248 6.881 -6.067 1.00 0.77 O ATOM 471 CB SER A 34 4.646 6.092 -7.206 1.00 0.83 C ATOM 472 OG SER A 34 3.935 5.518 -8.293 1.00 1.14 O ATOM 0 H SER A 34 4.457 4.090 -5.558 1.00 0.44 H new ATOM 0 HA SER A 34 6.414 4.885 -7.616 1.00 0.60 H new ATOM 0 HB2 SER A 34 3.971 6.273 -6.370 1.00 0.83 H new ATOM 0 HB3 SER A 34 5.060 7.057 -7.497 1.00 0.83 H new ATOM 0 HG SER A 34 3.231 4.930 -7.949 1.00 1.14 H new ATOM 478 N ASN A 35 6.786 5.320 -4.535 1.00 0.46 N ATOM 479 CA ASN A 35 7.488 5.979 -3.427 1.00 0.58 C ATOM 480 C ASN A 35 8.609 5.137 -2.826 1.00 0.61 C ATOM 481 O ASN A 35 9.439 5.671 -2.090 1.00 0.95 O ATOM 482 CB ASN A 35 6.504 6.339 -2.301 1.00 0.62 C ATOM 483 CG ASN A 35 5.716 7.615 -2.575 1.00 0.76 C ATOM 484 OD1 ASN A 35 5.930 8.649 -1.939 1.00 1.05 O ATOM 485 ND2 ASN A 35 4.780 7.555 -3.508 1.00 0.67 N ATOM 0 H ASN A 35 6.391 4.414 -4.282 1.00 0.46 H new ATOM 0 HA ASN A 35 7.935 6.874 -3.860 1.00 0.58 H new ATOM 0 HB2 ASN A 35 5.807 5.513 -2.159 1.00 0.62 H new ATOM 0 HB3 ASN A 35 7.056 6.454 -1.368 1.00 0.62 H new ATOM 0 HD21 ASN A 35 4.214 8.378 -3.716 1.00 0.67 H new ATOM 0 HD22 ASN A 35 4.624 6.686 -4.019 1.00 0.67 H new ATOM 492 N CYS A 36 8.645 3.833 -3.076 1.00 0.42 N ATOM 493 CA CYS A 36 9.575 2.909 -2.433 1.00 0.50 C ATOM 494 C CYS A 36 10.444 2.242 -3.489 1.00 0.50 C ATOM 495 O CYS A 36 9.913 1.889 -4.540 1.00 0.53 O ATOM 496 CB CYS A 36 8.790 1.842 -1.664 1.00 0.50 C ATOM 497 SG CYS A 36 9.319 1.669 0.032 1.00 0.84 S ATOM 0 H CYS A 36 8.019 3.380 -3.742 1.00 0.42 H new ATOM 0 HA CYS A 36 10.210 3.460 -1.739 1.00 0.50 H new ATOM 0 HB2 CYS A 36 7.730 2.095 -1.684 1.00 0.50 H new ATOM 0 HB3 CYS A 36 8.898 0.884 -2.172 1.00 0.50 H new ATOM 502 N PRO A 37 11.752 2.054 -3.264 1.00 0.60 N ATOM 503 CA PRO A 37 12.550 1.232 -4.151 1.00 0.70 C ATOM 504 C PRO A 37 12.112 -0.224 -3.939 1.00 0.71 C ATOM 505 O PRO A 37 11.595 -0.550 -2.867 1.00 0.81 O ATOM 506 CB PRO A 37 13.996 1.470 -3.721 1.00 0.95 C ATOM 507 CG PRO A 37 13.872 1.727 -2.224 1.00 0.97 C ATOM 508 CD PRO A 37 12.507 2.411 -2.075 1.00 0.74 C ATOM 0 HA PRO A 37 12.436 1.463 -5.210 1.00 0.70 H new ATOM 0 HB2 PRO A 37 14.627 0.606 -3.931 1.00 0.95 H new ATOM 0 HB3 PRO A 37 14.437 2.320 -4.241 1.00 0.95 H new ATOM 0 HG2 PRO A 37 13.917 0.798 -1.655 1.00 0.97 H new ATOM 0 HG3 PRO A 37 14.679 2.363 -1.860 1.00 0.97 H new ATOM 0 HD2 PRO A 37 11.997 2.074 -1.173 1.00 0.74 H new ATOM 0 HD3 PRO A 37 12.619 3.492 -1.993 1.00 0.74 H new ATOM 516 N PRO A 38 12.288 -1.113 -4.924 1.00 0.82 N ATOM 517 CA PRO A 38 12.860 -0.855 -6.237 1.00 0.95 C ATOM 518 C PRO A 38 11.855 -0.185 -7.183 1.00 1.01 C ATOM 519 O PRO A 38 12.155 -0.002 -8.363 1.00 1.27 O ATOM 520 CB PRO A 38 13.242 -2.243 -6.758 1.00 1.15 C ATOM 521 CG PRO A 38 12.150 -3.133 -6.162 1.00 1.17 C ATOM 522 CD PRO A 38 11.945 -2.515 -4.780 1.00 1.00 C ATOM 0 HA PRO A 38 13.706 -0.170 -6.179 1.00 0.95 H new ATOM 0 HB2 PRO A 38 13.246 -2.280 -7.847 1.00 1.15 H new ATOM 0 HB3 PRO A 38 14.236 -2.542 -6.425 1.00 1.15 H new ATOM 0 HG2 PRO A 38 11.237 -3.110 -6.757 1.00 1.17 H new ATOM 0 HG3 PRO A 38 12.464 -4.175 -6.099 1.00 1.17 H new ATOM 0 HD2 PRO A 38 10.914 -2.634 -4.447 1.00 1.00 H new ATOM 0 HD3 PRO A 38 12.578 -2.999 -4.036 1.00 1.00 H new ATOM 530 N TYR A 39 10.660 0.155 -6.693 1.00 0.99 N ATOM 531 CA TYR A 39 9.582 0.659 -7.515 1.00 1.21 C ATOM 532 C TYR A 39 9.909 2.096 -7.955 1.00 1.27 C ATOM 533 O TYR A 39 10.544 2.262 -8.995 1.00 1.55 O ATOM 534 CB TYR A 39 8.228 0.466 -6.798 1.00 1.27 C ATOM 535 CG TYR A 39 8.111 -0.789 -5.946 1.00 1.37 C ATOM 536 CD1 TYR A 39 8.166 -2.063 -6.539 1.00 1.82 C ATOM 537 CD2 TYR A 39 8.022 -0.682 -4.545 1.00 1.22 C ATOM 538 CE1 TYR A 39 8.229 -3.213 -5.731 1.00 2.07 C ATOM 539 CE2 TYR A 39 8.118 -1.829 -3.738 1.00 1.56 C ATOM 540 CZ TYR A 39 8.243 -3.096 -4.329 1.00 1.96 C ATOM 541 OH TYR A 39 8.604 -4.160 -3.556 1.00 2.50 O ATOM 0 H TYR A 39 10.422 0.084 -5.704 1.00 0.99 H new ATOM 0 HA TYR A 39 9.482 0.089 -8.439 1.00 1.21 H new ATOM 0 HB2 TYR A 39 8.046 1.333 -6.163 1.00 1.27 H new ATOM 0 HB3 TYR A 39 7.438 0.449 -7.549 1.00 1.27 H new ATOM 0 HD1 TYR A 39 8.160 -2.159 -7.615 1.00 1.82 H new ATOM 0 HD2 TYR A 39 7.879 0.286 -4.088 1.00 1.22 H new ATOM 0 HE1 TYR A 39 8.267 -4.190 -6.189 1.00 2.07 H new ATOM 0 HE2 TYR A 39 8.096 -1.735 -2.662 1.00 1.56 H new ATOM 0 HH TYR A 39 7.814 -4.706 -3.362 1.00 2.50 H new ATOM 551 N VAL A 40 9.550 3.103 -7.153 1.00 1.26 N ATOM 552 CA VAL A 40 9.598 4.523 -7.499 1.00 1.58 C ATOM 553 C VAL A 40 9.474 4.766 -9.010 1.00 2.82 C ATOM 554 O VAL A 40 8.472 4.372 -9.605 1.00 4.15 O ATOM 555 CB VAL A 40 10.796 5.245 -6.846 1.00 1.25 C ATOM 556 CG1 VAL A 40 10.596 5.473 -5.350 1.00 1.82 C ATOM 557 CG2 VAL A 40 12.110 4.489 -7.030 1.00 2.56 C ATOM 558 OXT VAL A 40 10.247 5.534 -9.577 1.00 3.19 O ATOM 0 H VAL A 40 9.204 2.942 -6.207 1.00 1.26 H new ATOM 0 HA VAL A 40 8.711 4.985 -7.065 1.00 1.58 H new ATOM 0 HB VAL A 40 10.851 6.204 -7.361 1.00 1.25 H new ATOM 0 HG11 VAL A 40 11.467 5.984 -4.940 1.00 1.82 H new ATOM 0 HG12 VAL A 40 9.708 6.085 -5.191 1.00 1.82 H new ATOM 0 HG13 VAL A 40 10.470 4.513 -4.849 1.00 1.82 H new ATOM 0 HG21 VAL A 40 12.918 5.042 -6.551 1.00 2.56 H new ATOM 0 HG22 VAL A 40 12.028 3.501 -6.577 1.00 2.56 H new ATOM 0 HG23 VAL A 40 12.323 4.383 -8.094 1.00 2.56 H new