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 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.445 X(o=-0.44,f=-0.44) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 87:sc= 0.98 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -150:sc= 0.525 USER MOD Single : A 29 TYR OH : rot 62:sc= 0.00224 USER MOD Single : A 30 MET CE :methyl 164:sc= -1.45 (180deg=-2.23!) 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 89:sc= 0.0121 USER MOD Single : A 35 ASN : amide:sc= 0.874 K(o=0.87,f=0) USER MOD Single : A 39 TYR OH : rot -162:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -5.981 3.159 7.207 1.00 1.06 N ATOM 16 CA ALA A 2 -5.362 1.849 7.343 1.00 0.82 C ATOM 17 C ALA A 2 -4.486 1.664 6.120 1.00 0.72 C ATOM 18 O ALA A 2 -3.271 1.773 6.216 1.00 0.70 O ATOM 19 CB ALA A 2 -6.413 0.738 7.460 1.00 1.61 C ATOM 0 HA ALA A 2 -4.771 1.789 8.257 1.00 0.82 H new ATOM 0 HB1 ALA A 2 -5.914 -0.226 7.560 1.00 1.61 H new ATOM 0 HB2 ALA A 2 -7.036 0.917 8.337 1.00 1.61 H new ATOM 0 HB3 ALA A 2 -7.037 0.732 6.567 1.00 1.61 H new ATOM 25 N CYS A 3 -5.106 1.439 4.968 1.00 0.75 N ATOM 26 CA CYS A 3 -4.434 1.400 3.676 1.00 0.74 C ATOM 27 C CYS A 3 -3.404 2.525 3.577 1.00 0.61 C ATOM 28 O CYS A 3 -2.226 2.309 3.308 1.00 0.66 O ATOM 29 CB CYS A 3 -5.498 1.529 2.578 1.00 0.87 C ATOM 30 SG CYS A 3 -6.314 -0.019 2.124 1.00 0.84 S ATOM 0 H CYS A 3 -6.111 1.275 4.905 1.00 0.75 H new ATOM 0 HA CYS A 3 -3.899 0.458 3.558 1.00 0.74 H new ATOM 0 HB2 CYS A 3 -6.256 2.239 2.908 1.00 0.87 H new ATOM 0 HB3 CYS A 3 -5.032 1.952 1.688 1.00 0.87 H new ATOM 35 N GLU A 4 -3.836 3.738 3.872 1.00 0.54 N ATOM 36 CA GLU A 4 -2.998 4.913 3.844 1.00 0.61 C ATOM 37 C GLU A 4 -1.814 4.736 4.805 1.00 0.51 C ATOM 38 O GLU A 4 -0.669 4.904 4.399 1.00 0.51 O ATOM 39 CB GLU A 4 -3.849 6.150 4.177 1.00 0.89 C ATOM 40 CG GLU A 4 -5.180 6.246 3.398 1.00 1.85 C ATOM 41 CD GLU A 4 -6.327 5.374 3.891 1.00 3.61 C ATOM 42 OE1 GLU A 4 -6.170 4.623 4.878 1.00 4.94 O ATOM 43 OE2 GLU A 4 -7.390 5.425 3.240 1.00 4.45 O ATOM 0 H GLU A 4 -4.800 3.933 4.143 1.00 0.54 H new ATOM 0 HA GLU A 4 -2.579 5.057 2.848 1.00 0.61 H new ATOM 0 HB2 GLU A 4 -4.068 6.147 5.245 1.00 0.89 H new ATOM 0 HB3 GLU A 4 -3.260 7.045 3.975 1.00 0.89 H new ATOM 0 HG2 GLU A 4 -5.510 7.285 3.416 1.00 1.85 H new ATOM 0 HG3 GLU A 4 -4.983 5.992 2.356 1.00 1.85 H new ATOM 50 N GLN A 5 -2.061 4.364 6.066 1.00 0.52 N ATOM 51 CA GLN A 5 -0.976 4.208 7.032 1.00 0.52 C ATOM 52 C GLN A 5 -0.037 3.049 6.679 1.00 0.48 C ATOM 53 O GLN A 5 1.130 3.060 7.073 1.00 0.65 O ATOM 54 CB GLN A 5 -1.466 4.121 8.485 1.00 0.61 C ATOM 55 CG GLN A 5 -2.356 2.948 8.831 1.00 2.26 C ATOM 56 CD GLN A 5 -2.349 2.685 10.327 1.00 2.84 C ATOM 57 OE1 GLN A 5 -3.320 2.954 11.027 1.00 3.88 O ATOM 58 NE2 GLN A 5 -1.263 2.116 10.829 1.00 3.29 N ATOM 0 H GLN A 5 -2.992 4.168 6.435 1.00 0.52 H new ATOM 0 HA GLN A 5 -0.392 5.126 6.961 1.00 0.52 H new ATOM 0 HB2 GLN A 5 -0.593 4.090 9.137 1.00 0.61 H new ATOM 0 HB3 GLN A 5 -2.006 5.039 8.718 1.00 0.61 H new ATOM 0 HG2 GLN A 5 -3.374 3.148 8.498 1.00 2.26 H new ATOM 0 HG3 GLN A 5 -2.016 2.059 8.300 1.00 2.26 H new ATOM 0 HE21 GLN A 5 -0.471 1.904 10.222 1.00 3.29 H new ATOM 0 HE22 GLN A 5 -1.219 1.890 11.823 1.00 3.29 H new ATOM 67 N ALA A 6 -0.516 2.017 5.980 1.00 0.41 N ATOM 68 CA ALA A 6 0.375 1.011 5.417 1.00 0.40 C ATOM 69 C ALA A 6 1.348 1.729 4.497 1.00 0.28 C ATOM 70 O ALA A 6 2.566 1.656 4.649 1.00 0.34 O ATOM 71 CB ALA A 6 -0.409 -0.046 4.617 1.00 0.59 C ATOM 0 H ALA A 6 -1.507 1.860 5.794 1.00 0.41 H new ATOM 0 HA ALA A 6 0.898 0.492 6.221 1.00 0.40 H new ATOM 0 HB1 ALA A 6 0.284 -0.782 4.210 1.00 0.59 H new ATOM 0 HB2 ALA A 6 -1.123 -0.544 5.274 1.00 0.59 H new ATOM 0 HB3 ALA A 6 -0.944 0.439 3.800 1.00 0.59 H new ATOM 77 N ALA A 7 0.781 2.419 3.521 1.00 0.26 N ATOM 78 CA ALA A 7 1.542 2.989 2.440 1.00 0.29 C ATOM 79 C ALA A 7 2.507 4.074 2.897 1.00 0.31 C ATOM 80 O ALA A 7 3.656 4.085 2.464 1.00 0.33 O ATOM 81 CB ALA A 7 0.576 3.365 1.333 1.00 0.33 C ATOM 0 H ALA A 7 -0.222 2.596 3.463 1.00 0.26 H new ATOM 0 HA ALA A 7 2.232 2.256 2.023 1.00 0.29 H new ATOM 0 HB1 ALA A 7 1.128 3.800 0.500 1.00 0.33 H new ATOM 0 HB2 ALA A 7 0.048 2.474 0.992 1.00 0.33 H new ATOM 0 HB3 ALA A 7 -0.144 4.091 1.710 1.00 0.33 H new ATOM 87 N ILE A 8 2.087 4.909 3.839 1.00 0.38 N ATOM 88 CA ILE A 8 2.931 5.890 4.514 1.00 0.47 C ATOM 89 C ILE A 8 4.232 5.236 4.996 1.00 0.46 C ATOM 90 O ILE A 8 5.318 5.801 4.838 1.00 0.55 O ATOM 91 CB ILE A 8 2.121 6.567 5.649 1.00 0.57 C ATOM 92 CG1 ILE A 8 1.824 8.035 5.325 1.00 0.69 C ATOM 93 CG2 ILE A 8 2.734 6.485 7.049 1.00 0.67 C ATOM 94 CD1 ILE A 8 0.763 8.120 4.234 1.00 0.88 C ATOM 0 H ILE A 8 1.121 4.924 4.165 1.00 0.38 H new ATOM 0 HA ILE A 8 3.231 6.676 3.821 1.00 0.47 H new ATOM 0 HB ILE A 8 1.204 5.979 5.685 1.00 0.57 H new ATOM 0 HG12 ILE A 8 1.480 8.552 6.221 1.00 0.69 H new ATOM 0 HG13 ILE A 8 2.735 8.536 4.998 1.00 0.69 H new ATOM 0 HG21 ILE A 8 2.083 6.991 7.762 1.00 0.67 H new ATOM 0 HG22 ILE A 8 2.844 5.440 7.337 1.00 0.67 H new ATOM 0 HG23 ILE A 8 3.712 6.966 7.047 1.00 0.67 H new ATOM 0 HD11 ILE A 8 0.556 9.166 4.008 1.00 0.88 H new ATOM 0 HD12 ILE A 8 1.124 7.619 3.336 1.00 0.88 H new ATOM 0 HD13 ILE A 8 -0.151 7.635 4.577 1.00 0.88 H new ATOM 106 N GLN A 9 4.125 4.041 5.581 1.00 0.43 N ATOM 107 CA GLN A 9 5.258 3.343 6.164 1.00 0.46 C ATOM 108 C GLN A 9 6.148 2.706 5.082 1.00 0.41 C ATOM 109 O GLN A 9 7.241 2.225 5.386 1.00 0.48 O ATOM 110 CB GLN A 9 4.723 2.365 7.224 1.00 0.58 C ATOM 111 CG GLN A 9 5.803 1.768 8.133 1.00 0.59 C ATOM 112 CD GLN A 9 6.696 2.838 8.748 1.00 2.01 C ATOM 113 OE1 GLN A 9 7.815 3.053 8.293 1.00 3.12 O ATOM 114 NE2 GLN A 9 6.226 3.569 9.744 1.00 3.43 N ATOM 0 H GLN A 9 3.244 3.534 5.661 1.00 0.43 H new ATOM 0 HA GLN A 9 5.928 4.037 6.671 1.00 0.46 H new ATOM 0 HB2 GLN A 9 3.990 2.883 7.842 1.00 0.58 H new ATOM 0 HB3 GLN A 9 4.199 1.553 6.720 1.00 0.58 H new ATOM 0 HG2 GLN A 9 5.329 1.193 8.928 1.00 0.59 H new ATOM 0 HG3 GLN A 9 6.415 1.073 7.558 1.00 0.59 H new ATOM 0 HE21 GLN A 9 5.295 3.384 10.117 1.00 3.43 H new ATOM 0 HE22 GLN A 9 6.795 4.318 10.140 1.00 3.43 H new ATOM 123 N CYS A 10 5.719 2.730 3.816 1.00 0.38 N ATOM 124 CA CYS A 10 6.527 2.335 2.666 1.00 0.37 C ATOM 125 C CYS A 10 6.796 0.836 2.757 1.00 0.43 C ATOM 126 O CYS A 10 7.939 0.390 2.690 1.00 0.54 O ATOM 127 CB CYS A 10 7.812 3.180 2.605 1.00 0.48 C ATOM 128 SG CYS A 10 8.573 3.498 0.995 1.00 0.67 S ATOM 0 H CYS A 10 4.779 3.032 3.560 1.00 0.38 H new ATOM 0 HA CYS A 10 5.998 2.523 1.732 1.00 0.37 H new ATOM 0 HB2 CYS A 10 7.594 4.145 3.063 1.00 0.48 H new ATOM 0 HB3 CYS A 10 8.558 2.691 3.231 1.00 0.48 H new ATOM 133 N VAL A 11 5.733 0.051 2.942 1.00 0.42 N ATOM 134 CA VAL A 11 5.805 -1.386 3.143 1.00 0.55 C ATOM 135 C VAL A 11 4.763 -2.028 2.245 1.00 0.51 C ATOM 136 O VAL A 11 3.567 -1.938 2.524 1.00 0.39 O ATOM 137 CB VAL A 11 5.564 -1.808 4.596 1.00 0.58 C ATOM 138 CG1 VAL A 11 6.787 -2.509 5.176 1.00 0.83 C ATOM 139 CG2 VAL A 11 5.236 -0.634 5.493 1.00 0.63 C ATOM 0 H VAL A 11 4.779 0.411 2.955 1.00 0.42 H new ATOM 0 HA VAL A 11 6.815 -1.715 2.896 1.00 0.55 H new ATOM 0 HB VAL A 11 4.711 -2.487 4.568 1.00 0.58 H new ATOM 0 HG11 VAL A 11 6.586 -2.797 6.208 1.00 0.83 H new ATOM 0 HG12 VAL A 11 7.009 -3.399 4.588 1.00 0.83 H new ATOM 0 HG13 VAL A 11 7.641 -1.833 5.148 1.00 0.83 H new ATOM 0 HG21 VAL A 11 5.074 -0.988 6.511 1.00 0.63 H new ATOM 0 HG22 VAL A 11 6.064 0.075 5.482 1.00 0.63 H new ATOM 0 HG23 VAL A 11 4.333 -0.142 5.132 1.00 0.63 H new ATOM 149 N GLU A 12 5.205 -2.675 1.170 1.00 0.66 N ATOM 150 CA GLU A 12 4.311 -3.334 0.227 1.00 0.70 C ATOM 151 C GLU A 12 3.415 -4.294 1.007 1.00 0.53 C ATOM 152 O GLU A 12 2.190 -4.313 0.877 1.00 0.55 O ATOM 153 CB GLU A 12 5.145 -4.046 -0.848 1.00 0.97 C ATOM 154 CG GLU A 12 4.474 -4.096 -2.232 1.00 0.95 C ATOM 155 CD GLU A 12 5.208 -5.058 -3.138 1.00 1.17 C ATOM 156 OE1 GLU A 12 6.339 -5.438 -2.771 1.00 2.03 O ATOM 157 OE2 GLU A 12 4.657 -5.456 -4.181 1.00 1.73 O ATOM 0 H GLU A 12 6.193 -2.756 0.930 1.00 0.66 H new ATOM 0 HA GLU A 12 3.671 -2.616 -0.287 1.00 0.70 H new ATOM 0 HB2 GLU A 12 6.107 -3.541 -0.940 1.00 0.97 H new ATOM 0 HB3 GLU A 12 5.350 -5.065 -0.518 1.00 0.97 H new ATOM 0 HG2 GLU A 12 3.434 -4.406 -2.128 1.00 0.95 H new ATOM 0 HG3 GLU A 12 4.467 -3.101 -2.676 1.00 0.95 H new ATOM 164 N SER A 13 4.052 -5.035 1.904 1.00 0.48 N ATOM 165 CA SER A 13 3.366 -6.030 2.700 1.00 0.43 C ATOM 166 C SER A 13 2.440 -5.434 3.757 1.00 0.50 C ATOM 167 O SER A 13 1.616 -6.158 4.320 1.00 0.96 O ATOM 168 CB SER A 13 4.348 -7.035 3.307 1.00 0.53 C ATOM 169 OG SER A 13 5.289 -7.451 2.332 1.00 1.40 O ATOM 0 H SER A 13 5.051 -4.960 2.095 1.00 0.48 H new ATOM 0 HA SER A 13 2.715 -6.569 2.011 1.00 0.43 H new ATOM 0 HB2 SER A 13 4.866 -6.583 4.153 1.00 0.53 H new ATOM 0 HB3 SER A 13 3.805 -7.899 3.690 1.00 0.53 H new ATOM 0 HG SER A 13 5.913 -8.092 2.732 1.00 1.40 H new ATOM 175 N ALA A 14 2.530 -4.131 4.028 1.00 0.31 N ATOM 176 CA ALA A 14 1.501 -3.504 4.825 1.00 0.31 C ATOM 177 C ALA A 14 0.229 -3.488 3.988 1.00 0.28 C ATOM 178 O ALA A 14 -0.760 -4.063 4.424 1.00 0.35 O ATOM 179 CB ALA A 14 1.919 -2.135 5.360 1.00 0.40 C ATOM 0 H ALA A 14 3.281 -3.516 3.715 1.00 0.31 H new ATOM 0 HA ALA A 14 1.319 -4.076 5.735 1.00 0.31 H new ATOM 0 HB1 ALA A 14 1.107 -1.712 5.951 1.00 0.40 H new ATOM 0 HB2 ALA A 14 2.805 -2.244 5.986 1.00 0.40 H new ATOM 0 HB3 ALA A 14 2.144 -1.471 4.525 1.00 0.40 H new ATOM 185 N CYS A 15 0.236 -2.913 2.778 1.00 0.28 N ATOM 186 CA CYS A 15 -0.948 -2.923 1.922 1.00 0.42 C ATOM 187 C CYS A 15 -1.490 -4.333 1.753 1.00 0.44 C ATOM 188 O CYS A 15 -2.702 -4.507 1.811 1.00 0.50 O ATOM 189 CB CYS A 15 -0.613 -2.421 0.514 1.00 0.56 C ATOM 190 SG CYS A 15 -0.001 -0.744 0.376 1.00 0.81 S ATOM 0 H CYS A 15 1.045 -2.439 2.376 1.00 0.28 H new ATOM 0 HA CYS A 15 -1.680 -2.277 2.406 1.00 0.42 H new ATOM 0 HB2 CYS A 15 0.132 -3.090 0.084 1.00 0.56 H new ATOM 0 HB3 CYS A 15 -1.510 -2.506 -0.099 1.00 0.56 H new ATOM 195 N GLU A 16 -0.616 -5.325 1.544 1.00 0.47 N ATOM 196 CA GLU A 16 -1.031 -6.725 1.509 1.00 0.67 C ATOM 197 C GLU A 16 -1.945 -7.035 2.694 1.00 0.61 C ATOM 198 O GLU A 16 -3.136 -7.291 2.541 1.00 0.73 O ATOM 199 CB GLU A 16 0.186 -7.661 1.588 1.00 1.02 C ATOM 200 CG GLU A 16 0.981 -7.789 0.284 1.00 1.76 C ATOM 201 CD GLU A 16 0.307 -8.724 -0.692 1.00 2.14 C ATOM 202 OE1 GLU A 16 -0.455 -9.612 -0.254 1.00 2.53 O ATOM 203 OE2 GLU A 16 0.506 -8.547 -1.909 1.00 3.52 O ATOM 0 H GLU A 16 0.383 -5.180 1.397 1.00 0.47 H new ATOM 0 HA GLU A 16 -1.559 -6.887 0.569 1.00 0.67 H new ATOM 0 HB2 GLU A 16 0.854 -7.301 2.371 1.00 1.02 H new ATOM 0 HB3 GLU A 16 -0.154 -8.652 1.889 1.00 1.02 H new ATOM 0 HG2 GLU A 16 1.092 -6.805 -0.172 1.00 1.76 H new ATOM 0 HG3 GLU A 16 1.984 -8.154 0.504 1.00 1.76 H new ATOM 210 N SER A 17 -1.355 -7.031 3.885 1.00 0.68 N ATOM 211 CA SER A 17 -2.012 -7.506 5.087 1.00 0.73 C ATOM 212 C SER A 17 -3.176 -6.594 5.489 1.00 0.65 C ATOM 213 O SER A 17 -4.108 -7.029 6.166 1.00 1.15 O ATOM 214 CB SER A 17 -0.960 -7.615 6.194 1.00 0.89 C ATOM 215 OG SER A 17 0.241 -8.188 5.688 1.00 1.90 O ATOM 0 H SER A 17 -0.404 -6.696 4.039 1.00 0.68 H new ATOM 0 HA SER A 17 -2.451 -8.487 4.907 1.00 0.73 H new ATOM 0 HB2 SER A 17 -0.753 -6.627 6.605 1.00 0.89 H new ATOM 0 HB3 SER A 17 -1.345 -8.226 7.011 1.00 0.89 H new ATOM 0 HG SER A 17 0.808 -7.482 5.313 1.00 1.90 H new ATOM 221 N LEU A 18 -3.098 -5.318 5.124 1.00 0.44 N ATOM 222 CA LEU A 18 -3.956 -4.256 5.608 1.00 0.39 C ATOM 223 C LEU A 18 -5.149 -4.073 4.673 1.00 0.51 C ATOM 224 O LEU A 18 -6.289 -4.201 5.119 1.00 0.80 O ATOM 225 CB LEU A 18 -3.085 -3.006 5.807 1.00 0.52 C ATOM 226 CG LEU A 18 -3.750 -1.830 6.527 1.00 0.69 C ATOM 227 CD1 LEU A 18 -4.746 -2.283 7.605 1.00 0.83 C ATOM 228 CD2 LEU A 18 -2.690 -0.990 7.253 1.00 1.39 C ATOM 0 H LEU A 18 -2.403 -4.988 4.454 1.00 0.44 H new ATOM 0 HA LEU A 18 -4.403 -4.493 6.574 1.00 0.39 H new ATOM 0 HB2 LEU A 18 -2.196 -3.293 6.368 1.00 0.52 H new ATOM 0 HB3 LEU A 18 -2.748 -2.663 4.829 1.00 0.52 H new ATOM 0 HG LEU A 18 -4.272 -1.265 5.755 1.00 0.69 H new ATOM 0 HD11 LEU A 18 -5.187 -1.409 8.083 1.00 0.83 H new ATOM 0 HD12 LEU A 18 -5.533 -2.881 7.145 1.00 0.83 H new ATOM 0 HD13 LEU A 18 -4.226 -2.881 8.353 1.00 0.83 H new ATOM 0 HD21 LEU A 18 -3.173 -0.156 7.762 1.00 1.39 H new ATOM 0 HD22 LEU A 18 -2.172 -1.611 7.984 1.00 1.39 H new ATOM 0 HD23 LEU A 18 -1.971 -0.606 6.529 1.00 1.39 H new ATOM 240 N CYS A 19 -4.924 -3.843 3.381 1.00 0.46 N ATOM 241 CA CYS A 19 -6.017 -3.645 2.436 1.00 0.52 C ATOM 242 C CYS A 19 -6.499 -5.013 2.000 1.00 0.65 C ATOM 243 O CYS A 19 -5.756 -5.992 2.070 1.00 0.81 O ATOM 244 CB CYS A 19 -5.587 -2.893 1.171 1.00 0.49 C ATOM 245 SG CYS A 19 -4.798 -1.294 1.456 1.00 0.48 S ATOM 0 H CYS A 19 -3.994 -3.789 2.966 1.00 0.46 H new ATOM 0 HA CYS A 19 -6.784 -3.054 2.937 1.00 0.52 H new ATOM 0 HB2 CYS A 19 -4.899 -3.524 0.609 1.00 0.49 H new ATOM 0 HB3 CYS A 19 -6.465 -2.740 0.543 1.00 0.49 H new ATOM 250 N THR A 20 -7.732 -5.099 1.527 1.00 0.68 N ATOM 251 CA THR A 20 -8.230 -6.285 0.872 1.00 0.78 C ATOM 252 C THR A 20 -7.603 -6.347 -0.519 1.00 0.63 C ATOM 253 O THR A 20 -6.593 -7.026 -0.693 1.00 0.86 O ATOM 254 CB THR A 20 -9.762 -6.261 0.885 1.00 0.91 C ATOM 255 OG1 THR A 20 -10.195 -6.325 2.233 1.00 1.39 O ATOM 256 CG2 THR A 20 -10.301 -7.472 0.123 1.00 1.51 C ATOM 0 H THR A 20 -8.413 -4.342 1.590 1.00 0.68 H new ATOM 0 HA THR A 20 -7.949 -7.203 1.389 1.00 0.78 H new ATOM 0 HB THR A 20 -10.127 -5.350 0.411 1.00 0.91 H new ATOM 0 HG1 THR A 20 -11.174 -6.309 2.263 1.00 1.39 H new ATOM 0 HG21 THR A 20 -11.391 -7.453 0.134 1.00 1.51 H new ATOM 0 HG22 THR A 20 -9.947 -7.440 -0.908 1.00 1.51 H new ATOM 0 HG23 THR A 20 -9.950 -8.387 0.599 1.00 1.51 H new ATOM 264 N GLU A 21 -8.185 -5.616 -1.467 1.00 0.58 N ATOM 265 CA GLU A 21 -7.926 -5.576 -2.898 1.00 0.73 C ATOM 266 C GLU A 21 -9.171 -4.918 -3.483 1.00 0.86 C ATOM 267 O GLU A 21 -10.216 -4.891 -2.830 1.00 1.20 O ATOM 268 CB GLU A 21 -7.643 -6.977 -3.481 1.00 0.99 C ATOM 269 CG GLU A 21 -7.656 -7.084 -5.016 1.00 1.77 C ATOM 270 CD GLU A 21 -6.843 -6.020 -5.730 1.00 3.54 C ATOM 271 OE1 GLU A 21 -5.721 -5.726 -5.290 1.00 4.27 O ATOM 272 OE2 GLU A 21 -7.404 -5.394 -6.654 1.00 4.95 O ATOM 0 H GLU A 21 -8.932 -4.967 -1.220 1.00 0.58 H new ATOM 0 HA GLU A 21 -7.024 -5.016 -3.145 1.00 0.73 H new ATOM 0 HB2 GLU A 21 -6.669 -7.308 -3.122 1.00 0.99 H new ATOM 0 HB3 GLU A 21 -8.383 -7.671 -3.082 1.00 0.99 H new ATOM 0 HG2 GLU A 21 -7.277 -8.065 -5.302 1.00 1.77 H new ATOM 0 HG3 GLU A 21 -8.688 -7.028 -5.362 1.00 1.77 H new ATOM 279 N GLY A 22 -9.060 -4.365 -4.681 1.00 0.93 N ATOM 280 CA GLY A 22 -10.182 -3.854 -5.431 1.00 1.18 C ATOM 281 C GLY A 22 -10.395 -2.428 -4.979 1.00 1.39 C ATOM 282 O GLY A 22 -11.276 -2.154 -4.167 1.00 2.73 O ATOM 0 H GLY A 22 -8.167 -4.260 -5.163 1.00 0.93 H new ATOM 0 HA2 GLY A 22 -9.982 -3.895 -6.502 1.00 1.18 H new ATOM 0 HA3 GLY A 22 -11.074 -4.454 -5.250 1.00 1.18 H new ATOM 286 N GLU A 23 -9.491 -1.554 -5.420 1.00 0.95 N ATOM 287 CA GLU A 23 -9.390 -0.146 -5.067 1.00 0.87 C ATOM 288 C GLU A 23 -8.616 -0.023 -3.754 1.00 0.54 C ATOM 289 O GLU A 23 -7.728 0.818 -3.621 1.00 0.63 O ATOM 290 CB GLU A 23 -10.765 0.539 -5.039 1.00 1.15 C ATOM 291 CG GLU A 23 -10.697 2.037 -5.385 1.00 2.49 C ATOM 292 CD GLU A 23 -10.127 2.883 -4.268 1.00 3.57 C ATOM 293 OE1 GLU A 23 -10.612 2.734 -3.130 1.00 3.97 O ATOM 294 OE2 GLU A 23 -9.273 3.747 -4.574 1.00 5.05 O ATOM 0 H GLU A 23 -8.763 -1.834 -6.077 1.00 0.95 H new ATOM 0 HA GLU A 23 -8.834 0.390 -5.837 1.00 0.87 H new ATOM 0 HB2 GLU A 23 -11.429 0.039 -5.744 1.00 1.15 H new ATOM 0 HB3 GLU A 23 -11.204 0.420 -4.048 1.00 1.15 H new ATOM 0 HG2 GLU A 23 -10.088 2.169 -6.279 1.00 2.49 H new ATOM 0 HG3 GLU A 23 -11.699 2.393 -5.626 1.00 2.49 H new ATOM 301 N ASP A 24 -8.922 -0.904 -2.796 1.00 0.36 N ATOM 302 CA ASP A 24 -8.396 -0.815 -1.450 1.00 0.42 C ATOM 303 C ASP A 24 -6.894 -0.933 -1.500 1.00 0.36 C ATOM 304 O ASP A 24 -6.174 -0.007 -1.131 1.00 0.41 O ATOM 305 CB ASP A 24 -8.957 -1.962 -0.601 1.00 0.71 C ATOM 306 CG ASP A 24 -8.990 -1.660 0.875 1.00 0.99 C ATOM 307 OD1 ASP A 24 -9.373 -0.534 1.246 1.00 1.38 O ATOM 308 OD2 ASP A 24 -8.732 -2.602 1.644 1.00 2.40 O ATOM 0 H ASP A 24 -9.545 -1.698 -2.943 1.00 0.36 H new ATOM 0 HA ASP A 24 -8.683 0.140 -1.010 1.00 0.42 H new ATOM 0 HB2 ASP A 24 -9.967 -2.192 -0.939 1.00 0.71 H new ATOM 0 HB3 ASP A 24 -8.354 -2.855 -0.767 1.00 0.71 H new ATOM 313 N ARG A 25 -6.430 -2.085 -1.998 1.00 0.34 N ATOM 314 CA ARG A 25 -5.018 -2.241 -2.237 1.00 0.30 C ATOM 315 C ARG A 25 -4.622 -1.139 -3.178 1.00 0.24 C ATOM 316 O ARG A 25 -3.727 -0.386 -2.859 1.00 0.29 O ATOM 317 CB ARG A 25 -4.633 -3.557 -2.908 1.00 0.46 C ATOM 318 CG ARG A 25 -4.566 -4.666 -1.876 1.00 0.55 C ATOM 319 CD ARG A 25 -3.973 -5.926 -2.492 1.00 0.69 C ATOM 320 NE ARG A 25 -3.933 -6.987 -1.488 1.00 0.82 N ATOM 321 CZ ARG A 25 -3.020 -7.969 -1.469 1.00 1.25 C ATOM 322 NH1 ARG A 25 -2.091 -8.034 -2.424 1.00 1.61 N ATOM 323 NH2 ARG A 25 -3.003 -8.851 -0.476 1.00 1.60 N ATOM 0 H ARG A 25 -7.005 -2.894 -2.233 1.00 0.34 H new ATOM 0 HA ARG A 25 -4.518 -2.219 -1.269 1.00 0.30 H new ATOM 0 HB2 ARG A 25 -5.362 -3.809 -3.678 1.00 0.46 H new ATOM 0 HB3 ARG A 25 -3.668 -3.453 -3.405 1.00 0.46 H new ATOM 0 HG2 ARG A 25 -3.959 -4.347 -1.028 1.00 0.55 H new ATOM 0 HG3 ARG A 25 -5.564 -4.876 -1.492 1.00 0.55 H new ATOM 0 HD2 ARG A 25 -4.571 -6.242 -3.347 1.00 0.69 H new ATOM 0 HD3 ARG A 25 -2.968 -5.724 -2.863 1.00 0.69 H new ATOM 0 HE ARG A 25 -4.644 -6.980 -0.756 1.00 0.82 H new ATOM 0 HH11 ARG A 25 -2.075 -7.337 -3.168 1.00 1.61 H new ATOM 0 HH12 ARG A 25 -1.396 -8.781 -2.410 1.00 1.61 H new ATOM 0 HH21 ARG A 25 -3.687 -8.784 0.278 1.00 1.60 H new ATOM 0 HH22 ARG A 25 -2.306 -9.596 -0.467 1.00 1.60 H new ATOM 337 N THR A 26 -5.274 -1.071 -4.329 1.00 0.26 N ATOM 338 CA THR A 26 -4.867 -0.254 -5.441 1.00 0.30 C ATOM 339 C THR A 26 -4.349 1.114 -4.989 1.00 0.26 C ATOM 340 O THR A 26 -3.209 1.440 -5.293 1.00 0.30 O ATOM 341 CB THR A 26 -6.050 -0.186 -6.408 1.00 0.41 C ATOM 342 OG1 THR A 26 -6.793 -1.401 -6.338 1.00 0.70 O ATOM 343 CG2 THR A 26 -5.589 0.057 -7.842 1.00 0.69 C ATOM 0 H THR A 26 -6.125 -1.602 -4.511 1.00 0.26 H new ATOM 0 HA THR A 26 -4.014 -0.693 -5.959 1.00 0.30 H new ATOM 0 HB THR A 26 -6.681 0.653 -6.114 1.00 0.41 H new ATOM 0 HG1 THR A 26 -7.211 -1.580 -7.206 1.00 0.70 H new ATOM 0 HG21 THR A 26 -6.456 0.099 -8.501 1.00 0.69 H new ATOM 0 HG22 THR A 26 -5.047 1.001 -7.895 1.00 0.69 H new ATOM 0 HG23 THR A 26 -4.934 -0.756 -8.156 1.00 0.69 H new ATOM 351 N GLY A 27 -5.104 1.872 -4.195 1.00 0.28 N ATOM 352 CA GLY A 27 -4.612 3.168 -3.743 1.00 0.35 C ATOM 353 C GLY A 27 -3.333 3.047 -2.908 1.00 0.35 C ATOM 354 O GLY A 27 -2.355 3.766 -3.125 1.00 0.46 O ATOM 0 H GLY A 27 -6.034 1.619 -3.860 1.00 0.28 H new ATOM 0 HA2 GLY A 27 -4.419 3.803 -4.608 1.00 0.35 H new ATOM 0 HA3 GLY A 27 -5.384 3.661 -3.152 1.00 0.35 H new ATOM 358 N CYS A 28 -3.357 2.162 -1.916 1.00 0.32 N ATOM 359 CA CYS A 28 -2.254 1.927 -0.989 1.00 0.33 C ATOM 360 C CYS A 28 -1.001 1.507 -1.743 1.00 0.31 C ATOM 361 O CYS A 28 0.064 2.112 -1.652 1.00 0.36 O ATOM 362 CB CYS A 28 -2.673 0.814 -0.026 1.00 0.34 C ATOM 363 SG CYS A 28 -1.496 0.377 1.263 1.00 0.52 S ATOM 0 H CYS A 28 -4.167 1.571 -1.729 1.00 0.32 H new ATOM 0 HA CYS A 28 -2.030 2.844 -0.444 1.00 0.33 H new ATOM 0 HB2 CYS A 28 -3.607 1.111 0.452 1.00 0.34 H new ATOM 0 HB3 CYS A 28 -2.885 -0.081 -0.611 1.00 0.34 H new ATOM 368 N TYR A 29 -1.155 0.423 -2.490 1.00 0.32 N ATOM 369 CA TYR A 29 -0.142 -0.226 -3.274 1.00 0.25 C ATOM 370 C TYR A 29 0.447 0.812 -4.209 1.00 0.27 C ATOM 371 O TYR A 29 1.653 1.004 -4.208 1.00 0.25 O ATOM 372 CB TYR A 29 -0.766 -1.412 -4.030 1.00 0.30 C ATOM 373 CG TYR A 29 0.057 -2.678 -3.978 1.00 0.41 C ATOM 374 CD1 TYR A 29 1.077 -2.877 -4.920 1.00 0.72 C ATOM 375 CD2 TYR A 29 -0.264 -3.700 -3.063 1.00 0.60 C ATOM 376 CE1 TYR A 29 1.695 -4.131 -5.021 1.00 0.99 C ATOM 377 CE2 TYR A 29 0.359 -4.955 -3.166 1.00 0.79 C ATOM 378 CZ TYR A 29 1.281 -5.189 -4.199 1.00 0.96 C ATOM 379 OH TYR A 29 1.611 -6.471 -4.528 1.00 1.46 O ATOM 0 H TYR A 29 -2.056 -0.050 -2.562 1.00 0.32 H new ATOM 0 HA TYR A 29 0.657 -0.630 -2.652 1.00 0.25 H new ATOM 0 HB2 TYR A 29 -1.753 -1.615 -3.614 1.00 0.30 H new ATOM 0 HB3 TYR A 29 -0.912 -1.129 -5.072 1.00 0.30 H new ATOM 0 HD1 TYR A 29 1.385 -2.067 -5.565 1.00 0.72 H new ATOM 0 HD2 TYR A 29 -0.989 -3.519 -2.283 1.00 0.60 H new ATOM 0 HE1 TYR A 29 2.492 -4.283 -5.734 1.00 0.99 H new ATOM 0 HE2 TYR A 29 0.130 -5.735 -2.455 1.00 0.79 H new ATOM 0 HH TYR A 29 2.586 -6.568 -4.529 1.00 1.46 H new ATOM 389 N MET A 30 -0.393 1.497 -4.984 1.00 0.35 N ATOM 390 CA MET A 30 0.069 2.415 -6.006 1.00 0.34 C ATOM 391 C MET A 30 0.970 3.506 -5.438 1.00 0.32 C ATOM 392 O MET A 30 1.970 3.853 -6.067 1.00 0.34 O ATOM 393 CB MET A 30 -1.103 2.989 -6.798 1.00 0.36 C ATOM 394 CG MET A 30 -1.763 1.935 -7.696 1.00 0.46 C ATOM 395 SD MET A 30 -1.105 1.699 -9.364 1.00 1.42 S ATOM 396 CE MET A 30 0.566 1.066 -9.116 1.00 3.52 C ATOM 0 H MET A 30 -1.408 1.427 -4.916 1.00 0.35 H new ATOM 0 HA MET A 30 0.685 1.845 -6.701 1.00 0.34 H new ATOM 0 HB2 MET A 30 -1.844 3.392 -6.108 1.00 0.36 H new ATOM 0 HB3 MET A 30 -0.754 3.820 -7.411 1.00 0.36 H new ATOM 0 HG2 MET A 30 -1.710 0.977 -7.179 1.00 0.46 H new ATOM 0 HG3 MET A 30 -2.819 2.190 -7.788 1.00 0.46 H new ATOM 0 HE1 MET A 30 0.932 0.632 -10.046 1.00 3.52 H new ATOM 0 HE2 MET A 30 1.223 1.881 -8.813 1.00 3.52 H new ATOM 0 HE3 MET A 30 0.554 0.302 -8.339 1.00 3.52 H new ATOM 406 N TYR A 31 0.655 4.026 -4.251 1.00 0.35 N ATOM 407 CA TYR A 31 1.562 4.942 -3.580 1.00 0.34 C ATOM 408 C TYR A 31 2.934 4.292 -3.432 1.00 0.30 C ATOM 409 O TYR A 31 3.915 4.791 -3.979 1.00 0.30 O ATOM 410 CB TYR A 31 1.014 5.353 -2.214 1.00 0.37 C ATOM 411 CG TYR A 31 1.982 6.187 -1.401 1.00 0.38 C ATOM 412 CD1 TYR A 31 2.950 5.575 -0.577 1.00 0.44 C ATOM 413 CD2 TYR A 31 1.802 7.581 -1.319 1.00 0.66 C ATOM 414 CE1 TYR A 31 3.726 6.348 0.298 1.00 0.67 C ATOM 415 CE2 TYR A 31 2.473 8.324 -0.331 1.00 0.94 C ATOM 416 CZ TYR A 31 3.410 7.695 0.501 1.00 0.94 C ATOM 417 OH TYR A 31 4.064 8.379 1.479 1.00 1.41 O ATOM 0 H TYR A 31 -0.209 3.829 -3.745 1.00 0.35 H new ATOM 0 HA TYR A 31 1.657 5.843 -4.186 1.00 0.34 H new ATOM 0 HB2 TYR A 31 0.092 5.916 -2.356 1.00 0.37 H new ATOM 0 HB3 TYR A 31 0.756 4.457 -1.650 1.00 0.37 H new ATOM 0 HD1 TYR A 31 3.094 4.506 -0.621 1.00 0.44 H new ATOM 0 HD2 TYR A 31 1.147 8.081 -2.017 1.00 0.66 H new ATOM 0 HE1 TYR A 31 4.565 5.905 0.814 1.00 0.67 H new ATOM 0 HE2 TYR A 31 2.267 9.378 -0.213 1.00 0.94 H new ATOM 0 HH TYR A 31 3.741 9.304 1.503 1.00 1.41 H new ATOM 427 N ILE A 32 3.015 3.189 -2.684 1.00 0.30 N ATOM 428 CA ILE A 32 4.280 2.519 -2.384 1.00 0.30 C ATOM 429 C ILE A 32 5.012 2.259 -3.692 1.00 0.27 C ATOM 430 O ILE A 32 6.204 2.490 -3.835 1.00 0.29 O ATOM 431 CB ILE A 32 4.014 1.196 -1.645 1.00 0.34 C ATOM 432 CG1 ILE A 32 3.285 1.485 -0.324 1.00 0.57 C ATOM 433 CG2 ILE A 32 5.309 0.401 -1.387 1.00 0.46 C ATOM 434 CD1 ILE A 32 3.160 0.203 0.484 1.00 0.36 C ATOM 0 H ILE A 32 2.202 2.735 -2.269 1.00 0.30 H new ATOM 0 HA ILE A 32 4.893 3.150 -1.740 1.00 0.30 H new ATOM 0 HB ILE A 32 3.386 0.575 -2.283 1.00 0.34 H new ATOM 0 HG12 ILE A 32 3.832 2.235 0.248 1.00 0.57 H new ATOM 0 HG13 ILE A 32 2.296 1.897 -0.526 1.00 0.57 H new ATOM 0 HG21 ILE A 32 5.070 -0.524 -0.863 1.00 0.46 H new ATOM 0 HG22 ILE A 32 5.787 0.166 -2.338 1.00 0.46 H new ATOM 0 HG23 ILE A 32 5.987 0.998 -0.777 1.00 0.46 H new ATOM 0 HD11 ILE A 32 2.642 0.412 1.420 1.00 0.36 H new ATOM 0 HD12 ILE A 32 2.594 -0.533 -0.087 1.00 0.36 H new ATOM 0 HD13 ILE A 32 4.154 -0.190 0.699 1.00 0.36 H new ATOM 446 N TYR A 33 4.265 1.789 -4.664 1.00 0.28 N ATOM 447 CA TYR A 33 4.741 1.315 -5.933 1.00 0.25 C ATOM 448 C TYR A 33 5.327 2.501 -6.730 1.00 0.30 C ATOM 449 O TYR A 33 6.133 2.309 -7.638 1.00 0.40 O ATOM 450 CB TYR A 33 3.502 0.665 -6.536 1.00 0.25 C ATOM 451 CG TYR A 33 3.649 -0.099 -7.826 1.00 0.33 C ATOM 452 CD1 TYR A 33 3.797 0.550 -9.059 1.00 0.64 C ATOM 453 CD2 TYR A 33 3.503 -1.497 -7.783 1.00 0.78 C ATOM 454 CE1 TYR A 33 3.837 -0.204 -10.244 1.00 0.80 C ATOM 455 CE2 TYR A 33 3.480 -2.241 -8.967 1.00 0.93 C ATOM 456 CZ TYR A 33 3.649 -1.595 -10.195 1.00 0.74 C ATOM 457 OH TYR A 33 3.811 -2.335 -11.330 1.00 1.19 O ATOM 0 H TYR A 33 3.250 1.726 -4.580 1.00 0.28 H new ATOM 0 HA TYR A 33 5.560 0.596 -5.903 1.00 0.25 H new ATOM 0 HB2 TYR A 33 3.089 -0.016 -5.792 1.00 0.25 H new ATOM 0 HB3 TYR A 33 2.761 1.448 -6.697 1.00 0.25 H new ATOM 0 HD1 TYR A 33 3.880 1.626 -9.098 1.00 0.64 H new ATOM 0 HD2 TYR A 33 3.408 -1.998 -6.831 1.00 0.78 H new ATOM 0 HE1 TYR A 33 4.012 0.285 -11.191 1.00 0.80 H new ATOM 0 HE2 TYR A 33 3.332 -3.310 -8.933 1.00 0.93 H new ATOM 0 HH TYR A 33 3.647 -3.280 -11.130 1.00 1.19 H new ATOM 467 N SER A 34 4.955 3.737 -6.384 1.00 0.33 N ATOM 468 CA SER A 34 5.521 4.965 -6.925 1.00 0.46 C ATOM 469 C SER A 34 6.436 5.716 -5.946 1.00 0.40 C ATOM 470 O SER A 34 6.968 6.766 -6.296 1.00 0.60 O ATOM 471 CB SER A 34 4.362 5.860 -7.355 1.00 0.68 C ATOM 472 OG SER A 34 3.641 5.235 -8.409 1.00 1.08 O ATOM 0 H SER A 34 4.224 3.910 -5.694 1.00 0.33 H new ATOM 0 HA SER A 34 6.160 4.696 -7.766 1.00 0.46 H new ATOM 0 HB2 SER A 34 3.700 6.046 -6.509 1.00 0.68 H new ATOM 0 HB3 SER A 34 4.740 6.828 -7.684 1.00 0.68 H new ATOM 0 HG SER A 34 2.939 4.665 -8.032 1.00 1.08 H new ATOM 478 N ASN A 35 6.607 5.235 -4.716 1.00 0.32 N ATOM 479 CA ASN A 35 7.309 5.974 -3.665 1.00 0.40 C ATOM 480 C ASN A 35 8.400 5.173 -2.965 1.00 0.51 C ATOM 481 O ASN A 35 9.228 5.758 -2.269 1.00 0.82 O ATOM 482 CB ASN A 35 6.310 6.480 -2.614 1.00 0.40 C ATOM 483 CG ASN A 35 5.535 7.703 -3.089 1.00 0.47 C ATOM 484 OD1 ASN A 35 5.778 8.824 -2.655 1.00 0.66 O ATOM 485 ND2 ASN A 35 4.578 7.517 -3.985 1.00 0.47 N ATOM 0 H ASN A 35 6.263 4.322 -4.419 1.00 0.32 H new ATOM 0 HA ASN A 35 7.800 6.806 -4.170 1.00 0.40 H new ATOM 0 HB2 ASN A 35 5.609 5.682 -2.369 1.00 0.40 H new ATOM 0 HB3 ASN A 35 6.845 6.726 -1.697 1.00 0.40 H new ATOM 0 HD21 ASN A 35 4.033 8.311 -4.322 1.00 0.47 H new ATOM 0 HD22 ASN A 35 4.385 6.580 -4.338 1.00 0.47 H new ATOM 492 N CYS A 36 8.385 3.852 -3.092 1.00 0.37 N ATOM 493 CA CYS A 36 9.269 2.930 -2.390 1.00 0.47 C ATOM 494 C CYS A 36 10.104 2.187 -3.420 1.00 0.58 C ATOM 495 O CYS A 36 9.571 1.795 -4.462 1.00 0.70 O ATOM 496 CB CYS A 36 8.467 1.895 -1.586 1.00 0.47 C ATOM 497 SG CYS A 36 9.045 1.674 0.107 1.00 0.80 S ATOM 0 H CYS A 36 7.730 3.375 -3.712 1.00 0.37 H new ATOM 0 HA CYS A 36 9.894 3.502 -1.704 1.00 0.47 H new ATOM 0 HB2 CYS A 36 7.420 2.198 -1.565 1.00 0.47 H new ATOM 0 HB3 CYS A 36 8.511 0.936 -2.102 1.00 0.47 H new ATOM 502 N PRO A 37 11.393 1.952 -3.160 1.00 0.64 N ATOM 503 CA PRO A 37 12.187 1.089 -4.005 1.00 0.78 C ATOM 504 C PRO A 37 11.651 -0.346 -3.872 1.00 0.83 C ATOM 505 O PRO A 37 11.014 -0.680 -2.868 1.00 0.90 O ATOM 506 CB PRO A 37 13.621 1.239 -3.489 1.00 0.94 C ATOM 507 CG PRO A 37 13.411 1.520 -2.001 1.00 0.91 C ATOM 508 CD PRO A 37 12.129 2.344 -1.975 1.00 0.70 C ATOM 0 HA PRO A 37 12.147 1.340 -5.065 1.00 0.78 H new ATOM 0 HB2 PRO A 37 14.207 0.335 -3.652 1.00 0.94 H new ATOM 0 HB3 PRO A 37 14.147 2.054 -3.985 1.00 0.94 H new ATOM 0 HG2 PRO A 37 13.308 0.598 -1.429 1.00 0.91 H new ATOM 0 HG3 PRO A 37 14.250 2.069 -1.573 1.00 0.91 H new ATOM 0 HD2 PRO A 37 11.553 2.145 -1.071 1.00 0.70 H new ATOM 0 HD3 PRO A 37 12.348 3.412 -1.985 1.00 0.70 H new ATOM 516 N PRO A 38 11.874 -1.206 -4.873 1.00 0.95 N ATOM 517 CA PRO A 38 12.497 -0.886 -6.150 1.00 1.07 C ATOM 518 C PRO A 38 11.502 -0.262 -7.148 1.00 1.21 C ATOM 519 O PRO A 38 11.823 -0.110 -8.328 1.00 1.46 O ATOM 520 CB PRO A 38 13.007 -2.241 -6.654 1.00 1.20 C ATOM 521 CG PRO A 38 11.950 -3.217 -6.134 1.00 1.27 C ATOM 522 CD PRO A 38 11.585 -2.626 -4.773 1.00 1.10 C ATOM 0 HA PRO A 38 13.286 -0.142 -6.044 1.00 1.07 H new ATOM 0 HB2 PRO A 38 13.081 -2.266 -7.741 1.00 1.20 H new ATOM 0 HB3 PRO A 38 13.998 -2.471 -6.262 1.00 1.20 H new ATOM 0 HG2 PRO A 38 11.086 -3.269 -6.797 1.00 1.27 H new ATOM 0 HG3 PRO A 38 12.344 -4.229 -6.043 1.00 1.27 H new ATOM 0 HD2 PRO A 38 10.534 -2.797 -4.541 1.00 1.10 H new ATOM 0 HD3 PRO A 38 12.167 -3.089 -3.976 1.00 1.10 H new ATOM 530 N TYR A 39 10.279 0.058 -6.717 1.00 1.23 N ATOM 531 CA TYR A 39 9.171 0.327 -7.620 1.00 1.59 C ATOM 532 C TYR A 39 9.192 1.762 -8.142 1.00 1.84 C ATOM 533 O TYR A 39 9.114 1.939 -9.357 1.00 2.40 O ATOM 534 CB TYR A 39 7.854 -0.008 -6.919 1.00 1.68 C ATOM 535 CG TYR A 39 7.812 -1.386 -6.298 1.00 1.66 C ATOM 536 CD1 TYR A 39 8.111 -2.509 -7.090 1.00 1.87 C ATOM 537 CD2 TYR A 39 7.563 -1.542 -4.922 1.00 1.58 C ATOM 538 CE1 TYR A 39 8.267 -3.765 -6.491 1.00 2.01 C ATOM 539 CE2 TYR A 39 7.650 -2.816 -4.337 1.00 1.65 C ATOM 540 CZ TYR A 39 8.044 -3.917 -5.116 1.00 1.88 C ATOM 541 OH TYR A 39 8.260 -5.136 -4.558 1.00 2.20 O ATOM 0 H TYR A 39 10.035 0.136 -5.730 1.00 1.23 H new ATOM 0 HA TYR A 39 9.273 -0.311 -8.498 1.00 1.59 H new ATOM 0 HB2 TYR A 39 7.671 0.734 -6.142 1.00 1.68 H new ATOM 0 HB3 TYR A 39 7.041 0.078 -7.639 1.00 1.68 H new ATOM 0 HD1 TYR A 39 8.220 -2.403 -8.159 1.00 1.87 H new ATOM 0 HD2 TYR A 39 7.306 -0.685 -4.317 1.00 1.58 H new ATOM 0 HE1 TYR A 39 8.559 -4.616 -7.088 1.00 2.01 H new ATOM 0 HE2 TYR A 39 7.415 -2.949 -3.291 1.00 1.65 H new ATOM 0 HH TYR A 39 7.803 -5.185 -3.692 1.00 2.20 H new ATOM 551 N VAL A 40 9.296 2.723 -7.218 1.00 1.58 N ATOM 552 CA VAL A 40 9.533 4.149 -7.389 1.00 1.73 C ATOM 553 C VAL A 40 9.798 4.595 -8.839 1.00 2.63 C ATOM 554 O VAL A 40 10.873 4.360 -9.383 1.00 3.17 O ATOM 555 CB VAL A 40 10.616 4.534 -6.359 1.00 1.51 C ATOM 556 CG1 VAL A 40 11.998 3.923 -6.631 1.00 2.83 C ATOM 557 CG2 VAL A 40 10.741 6.034 -6.129 1.00 1.85 C ATOM 558 OXT VAL A 40 9.026 5.379 -9.387 1.00 3.65 O ATOM 0 H VAL A 40 9.206 2.489 -6.229 1.00 1.58 H new ATOM 0 HA VAL A 40 8.622 4.713 -7.188 1.00 1.73 H new ATOM 0 HB VAL A 40 10.243 4.086 -5.438 1.00 1.51 H new ATOM 0 HG11 VAL A 40 12.697 4.246 -5.859 1.00 2.83 H new ATOM 0 HG12 VAL A 40 11.923 2.836 -6.621 1.00 2.83 H new ATOM 0 HG13 VAL A 40 12.356 4.253 -7.606 1.00 2.83 H new ATOM 0 HG21 VAL A 40 11.522 6.225 -5.393 1.00 1.85 H new ATOM 0 HG22 VAL A 40 10.998 6.526 -7.067 1.00 1.85 H new ATOM 0 HG23 VAL A 40 9.792 6.426 -5.762 1.00 1.85 H new