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= 0.194 USER MOD Set 1.2: A 35 ASN : amide:sc= 1.08 K(o=1.3,f=-0.28) USER MOD Set 2.1: A 5 GLN : amide:sc= -0.613 X(o=0.015,f=-0.41) USER MOD Set 2.2: A 9 GLN : amide:sc= 0.628 X(o=0.015,f=-0.41) USER MOD Single : A 13 SER OG : rot 180:sc=-0.000369 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.66 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.357 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 164:sc= -1.61 (180deg=-2.4!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot -40:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -5.896 1.932 8.358 1.00 1.27 N ATOM 16 CA ALA A 2 -4.500 1.569 8.382 1.00 1.07 C ATOM 17 C ALA A 2 -3.837 1.837 7.036 1.00 0.83 C ATOM 18 O ALA A 2 -2.683 2.247 7.003 1.00 0.85 O ATOM 19 CB ALA A 2 -4.367 0.085 8.667 1.00 1.63 C ATOM 0 HA ALA A 2 -4.017 2.167 9.155 1.00 1.07 H new ATOM 0 HB1 ALA A 2 -3.312 -0.189 8.685 1.00 1.63 H new ATOM 0 HB2 ALA A 2 -4.817 -0.142 9.633 1.00 1.63 H new ATOM 0 HB3 ALA A 2 -4.876 -0.482 7.888 1.00 1.63 H new ATOM 25 N CYS A 3 -4.533 1.546 5.933 1.00 0.81 N ATOM 26 CA CYS A 3 -3.969 1.402 4.589 1.00 0.80 C ATOM 27 C CYS A 3 -2.939 2.487 4.297 1.00 0.77 C ATOM 28 O CYS A 3 -1.803 2.229 3.907 1.00 0.66 O ATOM 29 CB CYS A 3 -5.050 1.603 3.523 1.00 0.89 C ATOM 30 SG CYS A 3 -6.026 0.178 3.091 1.00 0.99 S ATOM 0 H CYS A 3 -5.542 1.399 5.953 1.00 0.81 H new ATOM 0 HA CYS A 3 -3.529 0.405 4.557 1.00 0.80 H new ATOM 0 HB2 CYS A 3 -5.726 2.386 3.868 1.00 0.89 H new ATOM 0 HB3 CYS A 3 -4.569 1.973 2.617 1.00 0.89 H new ATOM 35 N GLU A 4 -3.373 3.731 4.462 1.00 0.86 N ATOM 36 CA GLU A 4 -2.600 4.905 4.122 1.00 0.77 C ATOM 37 C GLU A 4 -1.304 4.924 4.935 1.00 0.72 C ATOM 38 O GLU A 4 -0.233 5.162 4.380 1.00 0.67 O ATOM 39 CB GLU A 4 -3.463 6.145 4.386 1.00 1.00 C ATOM 40 CG GLU A 4 -4.824 6.075 3.663 1.00 1.75 C ATOM 41 CD GLU A 4 -5.688 7.281 3.948 1.00 2.69 C ATOM 42 OE1 GLU A 4 -5.467 7.944 4.984 1.00 3.55 O ATOM 43 OE2 GLU A 4 -6.575 7.584 3.123 1.00 3.46 O ATOM 0 H GLU A 4 -4.293 3.949 4.845 1.00 0.86 H new ATOM 0 HA GLU A 4 -2.319 4.895 3.069 1.00 0.77 H new ATOM 0 HB2 GLU A 4 -3.629 6.248 5.458 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -2.926 7.035 4.059 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -4.658 5.995 2.589 1.00 1.75 H new ATOM 0 HG3 GLU A 4 -5.351 5.172 3.972 1.00 1.75 H new ATOM 50 N GLN A 5 -1.399 4.644 6.239 1.00 0.83 N ATOM 51 CA GLN A 5 -0.240 4.503 7.105 1.00 0.88 C ATOM 52 C GLN A 5 0.625 3.345 6.617 1.00 0.71 C ATOM 53 O GLN A 5 1.833 3.519 6.492 1.00 0.83 O ATOM 54 CB GLN A 5 -0.661 4.374 8.578 1.00 1.12 C ATOM 55 CG GLN A 5 0.521 4.157 9.545 1.00 2.33 C ATOM 56 CD GLN A 5 1.014 2.709 9.610 1.00 3.51 C ATOM 57 OE1 GLN A 5 2.205 2.423 9.495 1.00 5.08 O ATOM 58 NE2 GLN A 5 0.107 1.769 9.823 1.00 3.87 N ATOM 0 H GLN A 5 -2.289 4.510 6.719 1.00 0.83 H new ATOM 0 HA GLN A 5 0.370 5.405 7.054 1.00 0.88 H new ATOM 0 HB2 GLN A 5 -1.199 5.275 8.873 1.00 1.12 H new ATOM 0 HB3 GLN A 5 -1.357 3.541 8.676 1.00 1.12 H new ATOM 0 HG2 GLN A 5 1.348 4.798 9.241 1.00 2.33 H new ATOM 0 HG3 GLN A 5 0.222 4.474 10.544 1.00 2.33 H new ATOM 0 HE21 GLN A 5 -0.877 2.021 9.916 1.00 3.87 H new ATOM 0 HE22 GLN A 5 0.392 0.792 9.894 1.00 3.87 H new ATOM 67 N ALA A 6 0.037 2.184 6.315 1.00 0.63 N ATOM 68 CA ALA A 6 0.804 1.053 5.814 1.00 0.53 C ATOM 69 C ALA A 6 1.648 1.497 4.615 1.00 0.40 C ATOM 70 O ALA A 6 2.823 1.158 4.491 1.00 0.54 O ATOM 71 CB ALA A 6 -0.154 -0.094 5.471 1.00 0.64 C ATOM 0 H ALA A 6 -0.963 2.008 6.410 1.00 0.63 H new ATOM 0 HA ALA A 6 1.494 0.687 6.574 1.00 0.53 H new ATOM 0 HB1 ALA A 6 0.416 -0.944 5.095 1.00 0.64 H new ATOM 0 HB2 ALA A 6 -0.701 -0.391 6.366 1.00 0.64 H new ATOM 0 HB3 ALA A 6 -0.859 0.236 4.708 1.00 0.64 H new ATOM 77 N ALA A 7 1.062 2.308 3.743 1.00 0.37 N ATOM 78 CA ALA A 7 1.748 2.763 2.553 1.00 0.31 C ATOM 79 C ALA A 7 2.783 3.856 2.830 1.00 0.37 C ATOM 80 O ALA A 7 3.879 3.841 2.270 1.00 0.43 O ATOM 81 CB ALA A 7 0.722 3.082 1.470 1.00 0.34 C ATOM 0 H ALA A 7 0.111 2.662 3.843 1.00 0.37 H new ATOM 0 HA ALA A 7 2.371 1.957 2.165 1.00 0.31 H new ATOM 0 HB1 ALA A 7 1.236 3.425 0.572 1.00 0.34 H new ATOM 0 HB2 ALA A 7 0.146 2.186 1.239 1.00 0.34 H new ATOM 0 HB3 ALA A 7 0.050 3.863 1.824 1.00 0.34 H new ATOM 87 N ILE A 8 2.480 4.773 3.744 1.00 0.47 N ATOM 88 CA ILE A 8 3.430 5.730 4.301 1.00 0.59 C ATOM 89 C ILE A 8 4.664 4.983 4.812 1.00 0.53 C ATOM 90 O ILE A 8 5.798 5.439 4.639 1.00 0.63 O ATOM 91 CB ILE A 8 2.737 6.575 5.400 1.00 0.74 C ATOM 92 CG1 ILE A 8 2.634 8.067 5.031 1.00 0.99 C ATOM 93 CG2 ILE A 8 3.380 6.453 6.792 1.00 0.70 C ATOM 94 CD1 ILE A 8 1.195 8.550 4.814 1.00 1.17 C ATOM 0 H ILE A 8 1.540 4.873 4.128 1.00 0.47 H new ATOM 0 HA ILE A 8 3.769 6.425 3.533 1.00 0.59 H new ATOM 0 HB ILE A 8 1.737 6.144 5.455 1.00 0.74 H new ATOM 0 HG12 ILE A 8 3.092 8.660 5.823 1.00 0.99 H new ATOM 0 HG13 ILE A 8 3.210 8.248 4.123 1.00 0.99 H new ATOM 0 HG21 ILE A 8 2.834 7.076 7.501 1.00 0.70 H new ATOM 0 HG22 ILE A 8 3.345 5.414 7.119 1.00 0.70 H new ATOM 0 HG23 ILE A 8 4.418 6.783 6.744 1.00 0.70 H new ATOM 0 HD11 ILE A 8 1.202 9.609 4.558 1.00 1.17 H new ATOM 0 HD12 ILE A 8 0.739 7.983 4.002 1.00 1.17 H new ATOM 0 HD13 ILE A 8 0.620 8.401 5.728 1.00 1.17 H new ATOM 106 N GLN A 9 4.445 3.830 5.434 1.00 0.44 N ATOM 107 CA GLN A 9 5.505 3.075 6.068 1.00 0.40 C ATOM 108 C GLN A 9 6.338 2.369 4.978 1.00 0.39 C ATOM 109 O GLN A 9 7.328 1.711 5.291 1.00 0.60 O ATOM 110 CB GLN A 9 4.844 2.072 7.023 1.00 0.40 C ATOM 111 CG GLN A 9 5.819 1.504 8.048 1.00 0.49 C ATOM 112 CD GLN A 9 5.325 0.210 8.670 1.00 2.15 C ATOM 113 OE1 GLN A 9 6.073 -0.760 8.729 1.00 2.98 O ATOM 114 NE2 GLN A 9 4.093 0.170 9.163 1.00 3.90 N ATOM 0 H GLN A 9 3.525 3.397 5.510 1.00 0.44 H new ATOM 0 HA GLN A 9 6.181 3.715 6.635 1.00 0.40 H new ATOM 0 HB2 GLN A 9 4.020 2.561 7.543 1.00 0.40 H new ATOM 0 HB3 GLN A 9 4.415 1.254 6.444 1.00 0.40 H new ATOM 0 HG2 GLN A 9 6.782 1.328 7.569 1.00 0.49 H new ATOM 0 HG3 GLN A 9 5.984 2.241 8.834 1.00 0.49 H new ATOM 0 HE21 GLN A 9 3.492 0.992 9.101 1.00 3.90 H new ATOM 0 HE22 GLN A 9 3.748 -0.682 9.604 1.00 3.90 H new ATOM 123 N CYS A 10 5.933 2.459 3.701 1.00 0.34 N ATOM 124 CA CYS A 10 6.534 1.715 2.606 1.00 0.54 C ATOM 125 C CYS A 10 6.568 0.226 2.935 1.00 0.69 C ATOM 126 O CYS A 10 7.629 -0.386 3.058 1.00 0.97 O ATOM 127 CB CYS A 10 7.886 2.296 2.169 1.00 0.88 C ATOM 128 SG CYS A 10 8.744 1.285 0.937 1.00 2.19 S ATOM 0 H CYS A 10 5.166 3.063 3.406 1.00 0.34 H new ATOM 0 HA CYS A 10 5.903 1.826 1.724 1.00 0.54 H new ATOM 0 HB2 CYS A 10 7.728 3.295 1.761 1.00 0.88 H new ATOM 0 HB3 CYS A 10 8.525 2.406 3.045 1.00 0.88 H new ATOM 133 N VAL A 11 5.381 -0.361 3.085 1.00 0.64 N ATOM 134 CA VAL A 11 5.200 -1.795 3.109 1.00 0.74 C ATOM 135 C VAL A 11 4.011 -2.140 2.202 1.00 0.69 C ATOM 136 O VAL A 11 2.849 -1.984 2.597 1.00 0.67 O ATOM 137 CB VAL A 11 5.038 -2.338 4.530 1.00 0.78 C ATOM 138 CG1 VAL A 11 6.141 -3.327 4.892 1.00 0.95 C ATOM 139 CG2 VAL A 11 5.030 -1.255 5.594 1.00 0.77 C ATOM 0 H VAL A 11 4.512 0.162 3.194 1.00 0.64 H new ATOM 0 HA VAL A 11 6.096 -2.284 2.728 1.00 0.74 H new ATOM 0 HB VAL A 11 4.067 -2.833 4.519 1.00 0.78 H new ATOM 0 HG11 VAL A 11 5.987 -3.687 5.909 1.00 0.95 H new ATOM 0 HG12 VAL A 11 6.116 -4.169 4.201 1.00 0.95 H new ATOM 0 HG13 VAL A 11 7.110 -2.832 4.825 1.00 0.95 H new ATOM 0 HG21 VAL A 11 4.912 -1.711 6.577 1.00 0.77 H new ATOM 0 HG22 VAL A 11 5.970 -0.705 5.560 1.00 0.77 H new ATOM 0 HG23 VAL A 11 4.202 -0.570 5.410 1.00 0.77 H new ATOM 149 N GLU A 12 4.285 -2.651 1.001 1.00 0.71 N ATOM 150 CA GLU A 12 3.271 -3.357 0.220 1.00 0.73 C ATOM 151 C GLU A 12 2.723 -4.447 1.124 1.00 0.55 C ATOM 152 O GLU A 12 1.513 -4.621 1.265 1.00 0.70 O ATOM 153 CB GLU A 12 3.882 -4.023 -1.018 1.00 0.81 C ATOM 154 CG GLU A 12 4.200 -3.098 -2.199 1.00 0.81 C ATOM 155 CD GLU A 12 4.849 -3.894 -3.330 1.00 0.88 C ATOM 156 OE1 GLU A 12 5.609 -4.836 -3.010 1.00 1.51 O ATOM 157 OE2 GLU A 12 4.580 -3.601 -4.512 1.00 1.90 O ATOM 0 H GLU A 12 5.198 -2.589 0.550 1.00 0.71 H new ATOM 0 HA GLU A 12 2.506 -2.657 -0.117 1.00 0.73 H new ATOM 0 HB2 GLU A 12 4.802 -4.524 -0.718 1.00 0.81 H new ATOM 0 HB3 GLU A 12 3.196 -4.797 -1.364 1.00 0.81 H new ATOM 0 HG2 GLU A 12 3.286 -2.624 -2.556 1.00 0.81 H new ATOM 0 HG3 GLU A 12 4.868 -2.300 -1.876 1.00 0.81 H new ATOM 164 N SER A 13 3.650 -5.101 1.817 1.00 0.36 N ATOM 165 CA SER A 13 3.363 -6.172 2.742 1.00 0.45 C ATOM 166 C SER A 13 2.802 -5.683 4.075 1.00 0.81 C ATOM 167 O SER A 13 2.879 -6.378 5.088 1.00 1.82 O ATOM 168 CB SER A 13 4.598 -7.076 2.880 1.00 0.55 C ATOM 169 OG SER A 13 4.255 -8.437 3.069 1.00 1.75 O ATOM 0 H SER A 13 4.645 -4.889 1.743 1.00 0.36 H new ATOM 0 HA SER A 13 2.554 -6.776 2.331 1.00 0.45 H new ATOM 0 HB2 SER A 13 5.216 -6.981 1.987 1.00 0.55 H new ATOM 0 HB3 SER A 13 5.201 -6.736 3.722 1.00 0.55 H new ATOM 0 HG SER A 13 5.072 -8.972 3.150 1.00 1.75 H new ATOM 175 N ALA A 14 2.196 -4.502 4.085 1.00 0.44 N ATOM 176 CA ALA A 14 1.251 -4.098 5.098 1.00 0.62 C ATOM 177 C ALA A 14 -0.081 -3.951 4.371 1.00 0.61 C ATOM 178 O ALA A 14 -1.068 -4.573 4.768 1.00 0.66 O ATOM 179 CB ALA A 14 1.732 -2.834 5.816 1.00 0.78 C ATOM 0 H ALA A 14 2.356 -3.790 3.372 1.00 0.44 H new ATOM 0 HA ALA A 14 1.143 -4.825 5.902 1.00 0.62 H new ATOM 0 HB1 ALA A 14 1.004 -2.548 6.575 1.00 0.78 H new ATOM 0 HB2 ALA A 14 2.694 -3.029 6.290 1.00 0.78 H new ATOM 0 HB3 ALA A 14 1.841 -2.025 5.094 1.00 0.78 H new ATOM 185 N CYS A 15 -0.130 -3.196 3.262 1.00 0.57 N ATOM 186 CA CYS A 15 -1.414 -3.016 2.596 1.00 0.65 C ATOM 187 C CYS A 15 -2.052 -4.306 2.122 1.00 0.50 C ATOM 188 O CYS A 15 -3.276 -4.383 2.074 1.00 0.47 O ATOM 189 CB CYS A 15 -1.251 -2.055 1.448 1.00 0.89 C ATOM 190 SG CYS A 15 -1.400 -0.393 2.083 1.00 1.95 S ATOM 0 H CYS A 15 0.665 -2.725 2.830 1.00 0.57 H new ATOM 0 HA CYS A 15 -2.099 -2.610 3.341 1.00 0.65 H new ATOM 0 HB2 CYS A 15 -0.281 -2.194 0.971 1.00 0.89 H new ATOM 0 HB3 CYS A 15 -2.009 -2.240 0.687 1.00 0.89 H new ATOM 195 N GLU A 16 -1.247 -5.308 1.786 1.00 0.54 N ATOM 196 CA GLU A 16 -1.738 -6.619 1.402 1.00 0.55 C ATOM 197 C GLU A 16 -2.857 -7.100 2.343 1.00 0.75 C ATOM 198 O GLU A 16 -3.948 -7.461 1.899 1.00 0.88 O ATOM 199 CB GLU A 16 -0.548 -7.587 1.300 1.00 0.75 C ATOM 200 CG GLU A 16 0.099 -7.983 2.638 1.00 2.45 C ATOM 201 CD GLU A 16 1.270 -8.932 2.461 1.00 2.81 C ATOM 202 OE1 GLU A 16 1.969 -8.847 1.434 1.00 2.94 O ATOM 203 OE2 GLU A 16 1.480 -9.758 3.372 1.00 4.06 O ATOM 0 H GLU A 16 -0.230 -5.229 1.774 1.00 0.54 H new ATOM 0 HA GLU A 16 -2.206 -6.572 0.419 1.00 0.55 H new ATOM 0 HB2 GLU A 16 -0.882 -8.494 0.795 1.00 0.75 H new ATOM 0 HB3 GLU A 16 0.215 -7.132 0.668 1.00 0.75 H new ATOM 0 HG2 GLU A 16 0.439 -7.085 3.153 1.00 2.45 H new ATOM 0 HG3 GLU A 16 -0.651 -8.452 3.275 1.00 2.45 H new ATOM 210 N SER A 17 -2.581 -7.063 3.645 1.00 0.97 N ATOM 211 CA SER A 17 -3.503 -7.485 4.679 1.00 1.26 C ATOM 212 C SER A 17 -4.450 -6.354 5.047 1.00 1.26 C ATOM 213 O SER A 17 -5.640 -6.593 5.217 1.00 2.07 O ATOM 214 CB SER A 17 -2.732 -8.003 5.901 1.00 1.62 C ATOM 215 OG SER A 17 -2.743 -9.422 5.873 1.00 3.06 O ATOM 0 H SER A 17 -1.689 -6.730 4.011 1.00 0.97 H new ATOM 0 HA SER A 17 -4.110 -8.306 4.298 1.00 1.26 H new ATOM 0 HB2 SER A 17 -1.707 -7.632 5.887 1.00 1.62 H new ATOM 0 HB3 SER A 17 -3.191 -7.639 6.820 1.00 1.62 H new ATOM 0 HG SER A 17 -2.252 -9.768 6.647 1.00 3.06 H new ATOM 221 N LEU A 18 -3.955 -5.123 5.169 1.00 0.69 N ATOM 222 CA LEU A 18 -4.766 -4.091 5.798 1.00 0.71 C ATOM 223 C LEU A 18 -5.872 -3.675 4.848 1.00 0.66 C ATOM 224 O LEU A 18 -7.017 -3.474 5.254 1.00 0.88 O ATOM 225 CB LEU A 18 -3.925 -2.838 6.063 1.00 0.85 C ATOM 226 CG LEU A 18 -3.211 -2.782 7.409 1.00 1.07 C ATOM 227 CD1 LEU A 18 -4.175 -3.016 8.582 1.00 1.16 C ATOM 228 CD2 LEU A 18 -2.052 -3.767 7.546 1.00 2.28 C ATOM 0 H LEU A 18 -3.032 -4.826 4.853 1.00 0.69 H new ATOM 0 HA LEU A 18 -5.162 -4.494 6.730 1.00 0.71 H new ATOM 0 HB2 LEU A 18 -3.177 -2.753 5.274 1.00 0.85 H new ATOM 0 HB3 LEU A 18 -4.574 -1.966 5.982 1.00 0.85 H new ATOM 0 HG LEU A 18 -2.803 -1.772 7.445 1.00 1.07 H new ATOM 0 HD11 LEU A 18 -3.624 -2.968 9.521 1.00 1.16 H new ATOM 0 HD12 LEU A 18 -4.949 -2.249 8.575 1.00 1.16 H new ATOM 0 HD13 LEU A 18 -4.637 -3.998 8.483 1.00 1.16 H new ATOM 0 HD21 LEU A 18 -1.600 -3.662 8.532 1.00 2.28 H new ATOM 0 HD22 LEU A 18 -2.423 -4.785 7.424 1.00 2.28 H new ATOM 0 HD23 LEU A 18 -1.305 -3.559 6.780 1.00 2.28 H new ATOM 240 N CYS A 19 -5.523 -3.510 3.582 1.00 0.47 N ATOM 241 CA CYS A 19 -6.472 -3.069 2.592 1.00 0.42 C ATOM 242 C CYS A 19 -7.232 -4.311 2.117 1.00 0.64 C ATOM 243 O CYS A 19 -6.968 -5.420 2.579 1.00 1.11 O ATOM 244 CB CYS A 19 -5.740 -2.374 1.448 1.00 0.26 C ATOM 245 SG CYS A 19 -4.731 -0.977 1.953 1.00 0.36 S ATOM 0 H CYS A 19 -4.583 -3.678 3.222 1.00 0.47 H new ATOM 0 HA CYS A 19 -7.176 -2.344 3.001 1.00 0.42 H new ATOM 0 HB2 CYS A 19 -5.105 -3.102 0.944 1.00 0.26 H new ATOM 0 HB3 CYS A 19 -6.474 -2.032 0.718 1.00 0.26 H new ATOM 250 N THR A 20 -8.167 -4.155 1.185 1.00 0.79 N ATOM 251 CA THR A 20 -8.744 -5.288 0.471 1.00 1.01 C ATOM 252 C THR A 20 -7.709 -5.834 -0.528 1.00 0.67 C ATOM 253 O THR A 20 -6.514 -5.880 -0.242 1.00 1.19 O ATOM 254 CB THR A 20 -10.139 -4.970 -0.067 1.00 1.58 C ATOM 255 OG1 THR A 20 -10.706 -5.982 -0.877 1.00 3.37 O ATOM 256 CG2 THR A 20 -10.019 -3.702 -0.847 1.00 3.76 C ATOM 0 H THR A 20 -8.543 -3.249 0.906 1.00 0.79 H new ATOM 0 HA THR A 20 -8.949 -6.119 1.146 1.00 1.01 H new ATOM 0 HB THR A 20 -10.816 -4.885 0.783 1.00 1.58 H new ATOM 0 HG1 THR A 20 -11.595 -5.701 -1.177 1.00 3.37 H new ATOM 0 HG21 THR A 20 -10.993 -3.431 -1.254 1.00 3.76 H new ATOM 0 HG22 THR A 20 -9.665 -2.905 -0.193 1.00 3.76 H new ATOM 0 HG23 THR A 20 -9.311 -3.843 -1.664 1.00 3.76 H new ATOM 264 N GLU A 21 -8.157 -6.152 -1.735 1.00 0.81 N ATOM 265 CA GLU A 21 -7.406 -6.526 -2.914 1.00 1.04 C ATOM 266 C GLU A 21 -8.354 -6.253 -4.074 1.00 1.47 C ATOM 267 O GLU A 21 -9.333 -6.981 -4.256 1.00 2.32 O ATOM 268 CB GLU A 21 -6.954 -7.987 -2.838 1.00 1.20 C ATOM 269 CG GLU A 21 -5.995 -8.338 -3.989 1.00 1.91 C ATOM 270 CD GLU A 21 -5.357 -9.703 -3.834 1.00 2.61 C ATOM 271 OE1 GLU A 21 -5.548 -10.331 -2.774 1.00 3.70 O ATOM 272 OE2 GLU A 21 -4.676 -10.139 -4.785 1.00 3.16 O ATOM 0 H GLU A 21 -9.159 -6.153 -1.926 1.00 0.81 H new ATOM 0 HA GLU A 21 -6.480 -5.961 -3.026 1.00 1.04 H new ATOM 0 HB2 GLU A 21 -6.460 -8.168 -1.883 1.00 1.20 H new ATOM 0 HB3 GLU A 21 -7.825 -8.641 -2.875 1.00 1.20 H new ATOM 0 HG2 GLU A 21 -6.540 -8.303 -4.932 1.00 1.91 H new ATOM 0 HG3 GLU A 21 -5.212 -7.582 -4.045 1.00 1.91 H new ATOM 279 N GLY A 22 -8.105 -5.181 -4.822 1.00 1.13 N ATOM 280 CA GLY A 22 -9.016 -4.675 -5.827 1.00 1.32 C ATOM 281 C GLY A 22 -9.876 -3.553 -5.255 1.00 1.16 C ATOM 282 O GLY A 22 -11.056 -3.783 -4.997 1.00 2.40 O ATOM 0 H GLY A 22 -7.247 -4.635 -4.740 1.00 1.13 H new ATOM 0 HA2 GLY A 22 -8.452 -4.308 -6.685 1.00 1.32 H new ATOM 0 HA3 GLY A 22 -9.654 -5.482 -6.187 1.00 1.32 H new ATOM 286 N GLU A 23 -9.254 -2.386 -5.040 1.00 0.63 N ATOM 287 CA GLU A 23 -9.760 -1.030 -4.874 1.00 0.75 C ATOM 288 C GLU A 23 -8.820 -0.305 -3.909 1.00 0.45 C ATOM 289 O GLU A 23 -8.062 0.591 -4.279 1.00 0.67 O ATOM 290 CB GLU A 23 -11.191 -0.987 -4.329 1.00 1.47 C ATOM 291 CG GLU A 23 -12.297 -1.055 -5.399 1.00 2.46 C ATOM 292 CD GLU A 23 -12.314 0.143 -6.317 1.00 2.70 C ATOM 293 OE1 GLU A 23 -11.988 1.250 -5.845 1.00 2.69 O ATOM 294 OE2 GLU A 23 -12.681 -0.035 -7.499 1.00 3.97 O ATOM 0 H GLU A 23 -8.236 -2.380 -4.970 1.00 0.63 H new ATOM 0 HA GLU A 23 -9.791 -0.549 -5.852 1.00 0.75 H new ATOM 0 HB2 GLU A 23 -11.325 -1.818 -3.636 1.00 1.47 H new ATOM 0 HB3 GLU A 23 -11.318 -0.069 -3.755 1.00 1.47 H new ATOM 0 HG2 GLU A 23 -12.162 -1.958 -5.994 1.00 2.46 H new ATOM 0 HG3 GLU A 23 -13.265 -1.140 -4.906 1.00 2.46 H new ATOM 301 N ASP A 24 -8.896 -0.720 -2.649 1.00 0.44 N ATOM 302 CA ASP A 24 -8.257 -0.034 -1.530 1.00 0.69 C ATOM 303 C ASP A 24 -6.770 -0.300 -1.612 1.00 0.55 C ATOM 304 O ASP A 24 -5.944 0.610 -1.671 1.00 0.74 O ATOM 305 CB ASP A 24 -8.823 -0.568 -0.210 1.00 1.08 C ATOM 306 CG ASP A 24 -8.641 0.331 0.995 1.00 1.44 C ATOM 307 OD1 ASP A 24 -8.335 1.530 0.826 1.00 2.87 O ATOM 308 OD2 ASP A 24 -8.900 -0.195 2.098 1.00 1.42 O ATOM 0 H ASP A 24 -9.411 -1.555 -2.371 1.00 0.44 H new ATOM 0 HA ASP A 24 -8.447 1.038 -1.574 1.00 0.69 H new ATOM 0 HB2 ASP A 24 -9.889 -0.756 -0.342 1.00 1.08 H new ATOM 0 HB3 ASP A 24 -8.354 -1.529 0.003 1.00 1.08 H new ATOM 313 N ARG A 25 -6.454 -1.599 -1.695 1.00 0.42 N ATOM 314 CA ARG A 25 -5.150 -2.077 -2.010 1.00 0.24 C ATOM 315 C ARG A 25 -4.614 -1.291 -3.181 1.00 0.30 C ATOM 316 O ARG A 25 -3.502 -0.823 -3.106 1.00 0.65 O ATOM 317 CB ARG A 25 -5.207 -3.567 -2.368 1.00 0.60 C ATOM 318 CG ARG A 25 -4.102 -4.258 -1.591 1.00 0.74 C ATOM 319 CD ARG A 25 -3.630 -5.591 -2.177 1.00 0.79 C ATOM 320 NE ARG A 25 -4.182 -6.659 -1.357 1.00 0.63 N ATOM 321 CZ ARG A 25 -3.802 -7.946 -1.354 1.00 0.69 C ATOM 322 NH1 ARG A 25 -2.948 -8.394 -2.275 1.00 0.87 N ATOM 323 NH2 ARG A 25 -4.256 -8.754 -0.399 1.00 0.87 N ATOM 0 H ARG A 25 -7.132 -2.345 -1.537 1.00 0.42 H new ATOM 0 HA ARG A 25 -4.496 -1.951 -1.147 1.00 0.24 H new ATOM 0 HB2 ARG A 25 -6.179 -3.988 -2.111 1.00 0.60 H new ATOM 0 HB3 ARG A 25 -5.071 -3.711 -3.440 1.00 0.60 H new ATOM 0 HG2 ARG A 25 -3.248 -3.584 -1.528 1.00 0.74 H new ATOM 0 HG3 ARG A 25 -4.449 -4.430 -0.572 1.00 0.74 H new ATOM 0 HD2 ARG A 25 -3.962 -5.693 -3.210 1.00 0.79 H new ATOM 0 HD3 ARG A 25 -2.541 -5.640 -2.186 1.00 0.79 H new ATOM 0 HE ARG A 25 -4.935 -6.403 -0.719 1.00 0.63 H new ATOM 0 HH11 ARG A 25 -2.582 -7.758 -2.984 1.00 0.87 H new ATOM 0 HH12 ARG A 25 -2.661 -9.373 -2.271 1.00 0.87 H new ATOM 0 HH21 ARG A 25 -4.885 -8.393 0.318 1.00 0.87 H new ATOM 0 HH22 ARG A 25 -3.975 -9.735 -0.385 1.00 0.87 H new ATOM 337 N THR A 26 -5.383 -1.145 -4.251 1.00 0.30 N ATOM 338 CA THR A 26 -4.907 -0.509 -5.459 1.00 0.40 C ATOM 339 C THR A 26 -4.330 0.876 -5.142 1.00 0.38 C ATOM 340 O THR A 26 -3.137 1.099 -5.337 1.00 0.42 O ATOM 341 CB THR A 26 -6.060 -0.500 -6.474 1.00 0.52 C ATOM 342 OG1 THR A 26 -6.836 -1.674 -6.277 1.00 0.78 O ATOM 343 CG2 THR A 26 -5.554 -0.471 -7.912 1.00 1.00 C ATOM 0 H THR A 26 -6.350 -1.465 -4.301 1.00 0.30 H new ATOM 0 HA THR A 26 -4.080 -1.060 -5.907 1.00 0.40 H new ATOM 0 HB THR A 26 -6.654 0.400 -6.315 1.00 0.52 H new ATOM 0 HG1 THR A 26 -7.579 -1.686 -6.916 1.00 0.78 H new ATOM 0 HG21 THR A 26 -6.402 -0.466 -8.596 1.00 1.00 H new ATOM 0 HG22 THR A 26 -4.955 0.426 -8.069 1.00 1.00 H new ATOM 0 HG23 THR A 26 -4.942 -1.353 -8.100 1.00 1.00 H new ATOM 351 N GLY A 27 -5.142 1.778 -4.589 1.00 0.44 N ATOM 352 CA GLY A 27 -4.690 3.120 -4.239 1.00 0.50 C ATOM 353 C GLY A 27 -3.462 3.079 -3.336 1.00 0.48 C ATOM 354 O GLY A 27 -2.514 3.847 -3.522 1.00 0.54 O ATOM 0 H GLY A 27 -6.123 1.599 -4.374 1.00 0.44 H new ATOM 0 HA2 GLY A 27 -4.456 3.675 -5.148 1.00 0.50 H new ATOM 0 HA3 GLY A 27 -5.495 3.656 -3.736 1.00 0.50 H new ATOM 358 N CYS A 28 -3.469 2.183 -2.351 1.00 0.46 N ATOM 359 CA CYS A 28 -2.320 2.015 -1.481 1.00 0.48 C ATOM 360 C CYS A 28 -1.069 1.602 -2.246 1.00 0.50 C ATOM 361 O CYS A 28 -0.055 2.285 -2.228 1.00 0.69 O ATOM 362 CB CYS A 28 -2.574 0.968 -0.406 1.00 0.43 C ATOM 363 SG CYS A 28 -0.995 0.666 0.392 1.00 1.12 S ATOM 0 H CYS A 28 -4.255 1.568 -2.141 1.00 0.46 H new ATOM 0 HA CYS A 28 -2.161 2.991 -1.023 1.00 0.48 H new ATOM 0 HB2 CYS A 28 -3.311 1.322 0.314 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -2.970 0.051 -0.843 1.00 0.43 H new ATOM 368 N TYR A 29 -1.109 0.416 -2.830 1.00 0.34 N ATOM 369 CA TYR A 29 0.028 -0.321 -3.324 1.00 0.32 C ATOM 370 C TYR A 29 0.663 0.588 -4.369 1.00 0.34 C ATOM 371 O TYR A 29 1.858 0.850 -4.320 1.00 0.31 O ATOM 372 CB TYR A 29 -0.480 -1.642 -3.929 1.00 0.51 C ATOM 373 CG TYR A 29 0.278 -2.879 -3.498 1.00 0.63 C ATOM 374 CD1 TYR A 29 -0.175 -3.587 -2.370 1.00 0.69 C ATOM 375 CD2 TYR A 29 1.299 -3.427 -4.294 1.00 0.88 C ATOM 376 CE1 TYR A 29 0.284 -4.890 -2.106 1.00 0.73 C ATOM 377 CE2 TYR A 29 1.737 -4.736 -4.035 1.00 1.00 C ATOM 378 CZ TYR A 29 1.230 -5.474 -2.961 1.00 0.85 C ATOM 379 OH TYR A 29 1.685 -6.744 -2.772 1.00 1.05 O ATOM 0 H TYR A 29 -1.988 -0.081 -2.977 1.00 0.34 H new ATOM 0 HA TYR A 29 0.758 -0.581 -2.558 1.00 0.32 H new ATOM 0 HB2 TYR A 29 -1.529 -1.766 -3.662 1.00 0.51 H new ATOM 0 HB3 TYR A 29 -0.435 -1.567 -5.015 1.00 0.51 H new ATOM 0 HD1 TYR A 29 -0.884 -3.125 -1.699 1.00 0.69 H new ATOM 0 HD2 TYR A 29 1.740 -2.850 -5.093 1.00 0.88 H new ATOM 0 HE1 TYR A 29 -0.089 -5.436 -1.252 1.00 0.73 H new ATOM 0 HE2 TYR A 29 2.481 -5.182 -4.679 1.00 1.00 H new ATOM 0 HH TYR A 29 2.335 -6.966 -3.471 1.00 1.05 H new ATOM 389 N MET A 30 -0.175 1.147 -5.250 1.00 0.41 N ATOM 390 CA MET A 30 0.233 2.094 -6.272 1.00 0.46 C ATOM 391 C MET A 30 1.047 3.255 -5.685 1.00 0.40 C ATOM 392 O MET A 30 1.978 3.733 -6.331 1.00 0.43 O ATOM 393 CB MET A 30 -0.994 2.565 -7.072 1.00 0.66 C ATOM 394 CG MET A 30 -1.695 1.432 -7.849 1.00 0.81 C ATOM 395 SD MET A 30 -1.147 1.036 -9.533 1.00 1.82 S ATOM 396 CE MET A 30 0.567 0.545 -9.280 1.00 3.74 C ATOM 0 H MET A 30 -1.174 0.944 -5.265 1.00 0.41 H new ATOM 0 HA MET A 30 0.905 1.591 -6.967 1.00 0.46 H new ATOM 0 HB2 MET A 30 -1.709 3.023 -6.389 1.00 0.66 H new ATOM 0 HB3 MET A 30 -0.684 3.339 -7.774 1.00 0.66 H new ATOM 0 HG2 MET A 30 -1.606 0.523 -7.254 1.00 0.81 H new ATOM 0 HG3 MET A 30 -2.756 1.677 -7.899 1.00 0.81 H new ATOM 0 HE1 MET A 30 0.928 0.016 -10.162 1.00 3.74 H new ATOM 0 HE2 MET A 30 1.179 1.432 -9.113 1.00 3.74 H new ATOM 0 HE3 MET A 30 0.633 -0.110 -8.412 1.00 3.74 H new ATOM 406 N TYR A 31 0.739 3.695 -4.461 1.00 0.40 N ATOM 407 CA TYR A 31 1.517 4.727 -3.796 1.00 0.41 C ATOM 408 C TYR A 31 2.952 4.258 -3.637 1.00 0.35 C ATOM 409 O TYR A 31 3.869 4.822 -4.229 1.00 0.39 O ATOM 410 CB TYR A 31 0.945 5.068 -2.411 1.00 0.43 C ATOM 411 CG TYR A 31 1.661 6.225 -1.764 1.00 0.57 C ATOM 412 CD1 TYR A 31 1.441 7.531 -2.232 1.00 0.91 C ATOM 413 CD2 TYR A 31 2.523 6.008 -0.672 1.00 0.64 C ATOM 414 CE1 TYR A 31 2.147 8.606 -1.669 1.00 1.17 C ATOM 415 CE2 TYR A 31 3.159 7.098 -0.057 1.00 0.91 C ATOM 416 CZ TYR A 31 3.017 8.384 -0.590 1.00 1.09 C ATOM 417 OH TYR A 31 3.809 9.388 -0.117 1.00 1.40 O ATOM 0 H TYR A 31 -0.048 3.346 -3.914 1.00 0.40 H new ATOM 0 HA TYR A 31 1.474 5.624 -4.413 1.00 0.41 H new ATOM 0 HB2 TYR A 31 -0.114 5.307 -2.507 1.00 0.43 H new ATOM 0 HB3 TYR A 31 1.017 4.193 -1.765 1.00 0.43 H new ATOM 0 HD1 TYR A 31 0.729 7.708 -3.025 1.00 0.91 H new ATOM 0 HD2 TYR A 31 2.694 5.006 -0.308 1.00 0.64 H new ATOM 0 HE1 TYR A 31 2.021 9.603 -2.066 1.00 1.17 H new ATOM 0 HE2 TYR A 31 3.758 6.944 0.828 1.00 0.91 H new ATOM 0 HH TYR A 31 4.552 9.539 -0.738 1.00 1.40 H new ATOM 427 N ILE A 32 3.137 3.223 -2.822 1.00 0.30 N ATOM 428 CA ILE A 32 4.440 2.665 -2.481 1.00 0.29 C ATOM 429 C ILE A 32 5.192 2.420 -3.778 1.00 0.29 C ATOM 430 O ILE A 32 6.333 2.824 -3.963 1.00 0.37 O ATOM 431 CB ILE A 32 4.273 1.341 -1.715 1.00 0.30 C ATOM 432 CG1 ILE A 32 3.252 1.508 -0.581 1.00 0.65 C ATOM 433 CG2 ILE A 32 5.641 0.859 -1.209 1.00 0.71 C ATOM 434 CD1 ILE A 32 3.166 0.254 0.277 1.00 0.31 C ATOM 0 H ILE A 32 2.363 2.737 -2.369 1.00 0.30 H new ATOM 0 HA ILE A 32 4.989 3.357 -1.842 1.00 0.29 H new ATOM 0 HB ILE A 32 3.882 0.573 -2.383 1.00 0.30 H new ATOM 0 HG12 ILE A 32 3.533 2.358 0.041 1.00 0.65 H new ATOM 0 HG13 ILE A 32 2.272 1.731 -1.002 1.00 0.65 H new ATOM 0 HG21 ILE A 32 5.519 -0.079 -0.667 1.00 0.71 H new ATOM 0 HG22 ILE A 32 6.308 0.704 -2.057 1.00 0.71 H new ATOM 0 HG23 ILE A 32 6.068 1.609 -0.544 1.00 0.71 H new ATOM 0 HD11 ILE A 32 2.434 0.406 1.071 1.00 0.31 H new ATOM 0 HD12 ILE A 32 2.861 -0.590 -0.342 1.00 0.31 H new ATOM 0 HD13 ILE A 32 4.141 0.047 0.718 1.00 0.31 H new ATOM 446 N TYR A 33 4.486 1.798 -4.700 1.00 0.25 N ATOM 447 CA TYR A 33 4.979 1.351 -5.971 1.00 0.30 C ATOM 448 C TYR A 33 5.486 2.533 -6.812 1.00 0.32 C ATOM 449 O TYR A 33 6.362 2.367 -7.655 1.00 0.49 O ATOM 450 CB TYR A 33 3.804 0.640 -6.616 1.00 0.34 C ATOM 451 CG TYR A 33 4.121 -0.058 -7.906 1.00 0.52 C ATOM 452 CD1 TYR A 33 4.599 -1.378 -7.848 1.00 0.83 C ATOM 453 CD2 TYR A 33 3.811 0.535 -9.140 1.00 0.66 C ATOM 454 CE1 TYR A 33 4.704 -2.132 -9.022 1.00 1.10 C ATOM 455 CE2 TYR A 33 3.889 -0.233 -10.309 1.00 0.84 C ATOM 456 CZ TYR A 33 4.308 -1.569 -10.241 1.00 1.02 C ATOM 457 OH TYR A 33 4.340 -2.302 -11.387 1.00 1.39 O ATOM 0 H TYR A 33 3.498 1.583 -4.567 1.00 0.25 H new ATOM 0 HA TYR A 33 5.837 0.685 -5.877 1.00 0.30 H new ATOM 0 HB2 TYR A 33 3.409 -0.091 -5.911 1.00 0.34 H new ATOM 0 HB3 TYR A 33 3.013 1.367 -6.798 1.00 0.34 H new ATOM 0 HD1 TYR A 33 4.885 -1.809 -6.900 1.00 0.83 H new ATOM 0 HD2 TYR A 33 3.515 1.573 -9.188 1.00 0.66 H new ATOM 0 HE1 TYR A 33 5.088 -3.141 -8.988 1.00 1.10 H new ATOM 0 HE2 TYR A 33 3.627 0.204 -11.261 1.00 0.84 H new ATOM 0 HH TYR A 33 4.030 -1.752 -12.136 1.00 1.39 H new ATOM 467 N SER A 34 4.948 3.737 -6.613 1.00 0.38 N ATOM 468 CA SER A 34 5.396 4.943 -7.296 1.00 0.55 C ATOM 469 C SER A 34 6.181 5.870 -6.374 1.00 0.60 C ATOM 470 O SER A 34 6.567 6.947 -6.817 1.00 0.84 O ATOM 471 CB SER A 34 4.189 5.671 -7.899 1.00 0.76 C ATOM 472 OG SER A 34 3.815 5.089 -9.142 1.00 1.17 O ATOM 0 H SER A 34 4.179 3.900 -5.963 1.00 0.38 H new ATOM 0 HA SER A 34 6.076 4.644 -8.094 1.00 0.55 H new ATOM 0 HB2 SER A 34 3.349 5.628 -7.205 1.00 0.76 H new ATOM 0 HB3 SER A 34 4.429 6.724 -8.044 1.00 0.76 H new ATOM 0 HG SER A 34 3.042 5.568 -9.508 1.00 1.17 H new ATOM 478 N ASN A 35 6.407 5.505 -5.113 1.00 0.51 N ATOM 479 CA ASN A 35 7.078 6.385 -4.157 1.00 0.62 C ATOM 480 C ASN A 35 8.399 5.829 -3.678 1.00 0.80 C ATOM 481 O ASN A 35 9.383 6.564 -3.580 1.00 1.26 O ATOM 482 CB ASN A 35 6.193 6.663 -2.934 1.00 0.50 C ATOM 483 CG ASN A 35 5.220 7.800 -3.181 1.00 0.55 C ATOM 484 OD1 ASN A 35 5.363 8.886 -2.626 1.00 0.77 O ATOM 485 ND2 ASN A 35 4.228 7.578 -4.026 1.00 0.52 N ATOM 0 H ASN A 35 6.134 4.601 -4.728 1.00 0.51 H new ATOM 0 HA ASN A 35 7.268 7.312 -4.698 1.00 0.62 H new ATOM 0 HB2 ASN A 35 5.638 5.761 -2.676 1.00 0.50 H new ATOM 0 HB3 ASN A 35 6.823 6.905 -2.078 1.00 0.50 H new ATOM 0 HD21 ASN A 35 3.557 8.319 -4.231 1.00 0.52 H new ATOM 0 HD22 ASN A 35 4.133 6.666 -4.473 1.00 0.52 H new ATOM 492 N CYS A 36 8.408 4.554 -3.326 1.00 0.61 N ATOM 493 CA CYS A 36 9.507 3.918 -2.622 1.00 0.81 C ATOM 494 C CYS A 36 10.350 3.142 -3.631 1.00 0.73 C ATOM 495 O CYS A 36 9.804 2.551 -4.565 1.00 0.51 O ATOM 496 CB CYS A 36 8.949 2.965 -1.569 1.00 0.94 C ATOM 497 SG CYS A 36 9.949 2.630 -0.107 1.00 1.42 S ATOM 0 H CYS A 36 7.635 3.920 -3.526 1.00 0.61 H new ATOM 0 HA CYS A 36 10.124 4.669 -2.129 1.00 0.81 H new ATOM 0 HB2 CYS A 36 7.992 3.364 -1.233 1.00 0.94 H new ATOM 0 HB3 CYS A 36 8.744 2.012 -2.057 1.00 0.94 H new ATOM 502 N PRO A 37 11.675 3.113 -3.483 1.00 1.03 N ATOM 503 CA PRO A 37 12.512 2.199 -4.225 1.00 0.95 C ATOM 504 C PRO A 37 12.259 0.803 -3.648 1.00 0.99 C ATOM 505 O PRO A 37 11.896 0.691 -2.476 1.00 1.41 O ATOM 506 CB PRO A 37 13.940 2.680 -3.979 1.00 1.50 C ATOM 507 CG PRO A 37 13.876 3.344 -2.605 1.00 1.86 C ATOM 508 CD PRO A 37 12.417 3.778 -2.443 1.00 1.41 C ATOM 0 HA PRO A 37 12.318 2.162 -5.297 1.00 0.95 H new ATOM 0 HB2 PRO A 37 14.647 1.851 -3.989 1.00 1.50 H new ATOM 0 HB3 PRO A 37 14.262 3.383 -4.747 1.00 1.50 H new ATOM 0 HG2 PRO A 37 14.171 2.651 -1.817 1.00 1.86 H new ATOM 0 HG3 PRO A 37 14.551 4.198 -2.547 1.00 1.86 H new ATOM 0 HD2 PRO A 37 12.037 3.503 -1.459 1.00 1.41 H new ATOM 0 HD3 PRO A 37 12.322 4.860 -2.530 1.00 1.41 H new ATOM 516 N PRO A 38 12.454 -0.275 -4.410 1.00 0.96 N ATOM 517 CA PRO A 38 12.964 -0.287 -5.770 1.00 0.80 C ATOM 518 C PRO A 38 11.856 -0.084 -6.813 1.00 0.99 C ATOM 519 O PRO A 38 12.049 -0.443 -7.976 1.00 1.54 O ATOM 520 CB PRO A 38 13.582 -1.680 -5.903 1.00 1.17 C ATOM 521 CG PRO A 38 12.655 -2.550 -5.049 1.00 1.61 C ATOM 522 CD PRO A 38 12.322 -1.625 -3.886 1.00 1.50 C ATOM 0 HA PRO A 38 13.669 0.525 -5.949 1.00 0.80 H new ATOM 0 HB2 PRO A 38 13.606 -2.014 -6.940 1.00 1.17 H new ATOM 0 HB3 PRO A 38 14.608 -1.703 -5.537 1.00 1.17 H new ATOM 0 HG2 PRO A 38 11.762 -2.852 -5.597 1.00 1.61 H new ATOM 0 HG3 PRO A 38 13.148 -3.463 -4.714 1.00 1.61 H new ATOM 0 HD2 PRO A 38 11.312 -1.806 -3.518 1.00 1.50 H new ATOM 0 HD3 PRO A 38 13.000 -1.788 -3.048 1.00 1.50 H new ATOM 530 N TYR A 39 10.694 0.454 -6.441 1.00 0.89 N ATOM 531 CA TYR A 39 9.574 0.551 -7.359 1.00 1.31 C ATOM 532 C TYR A 39 9.687 1.842 -8.166 1.00 1.52 C ATOM 533 O TYR A 39 10.014 1.761 -9.351 1.00 2.01 O ATOM 534 CB TYR A 39 8.256 0.416 -6.603 1.00 1.37 C ATOM 535 CG TYR A 39 8.205 -0.759 -5.653 1.00 1.53 C ATOM 536 CD1 TYR A 39 7.870 -2.035 -6.138 1.00 2.12 C ATOM 537 CD2 TYR A 39 8.500 -0.574 -4.290 1.00 1.44 C ATOM 538 CE1 TYR A 39 7.817 -3.122 -5.252 1.00 2.41 C ATOM 539 CE2 TYR A 39 8.498 -1.672 -3.419 1.00 1.89 C ATOM 540 CZ TYR A 39 8.119 -2.932 -3.897 1.00 2.26 C ATOM 541 OH TYR A 39 8.105 -3.991 -3.046 1.00 2.75 O ATOM 0 H TYR A 39 10.510 0.827 -5.510 1.00 0.89 H new ATOM 0 HA TYR A 39 9.596 -0.272 -8.074 1.00 1.31 H new ATOM 0 HB2 TYR A 39 8.077 1.332 -6.040 1.00 1.37 H new ATOM 0 HB3 TYR A 39 7.444 0.321 -7.324 1.00 1.37 H new ATOM 0 HD1 TYR A 39 7.655 -2.178 -7.187 1.00 2.12 H new ATOM 0 HD2 TYR A 39 8.728 0.413 -3.915 1.00 1.44 H new ATOM 0 HE1 TYR A 39 7.544 -4.102 -5.614 1.00 2.41 H new ATOM 0 HE2 TYR A 39 8.787 -1.547 -2.386 1.00 1.89 H new ATOM 0 HH TYR A 39 7.348 -4.575 -3.263 1.00 2.75 H new ATOM 551 N VAL A 40 9.490 2.999 -7.517 1.00 1.42 N ATOM 552 CA VAL A 40 9.508 4.332 -8.101 1.00 1.95 C ATOM 553 C VAL A 40 10.532 4.495 -9.226 1.00 2.64 C ATOM 554 O VAL A 40 11.727 4.625 -8.987 1.00 3.07 O ATOM 555 CB VAL A 40 9.684 5.351 -6.964 1.00 1.82 C ATOM 556 CG1 VAL A 40 10.995 5.176 -6.186 1.00 1.91 C ATOM 557 CG2 VAL A 40 9.571 6.784 -7.482 1.00 2.91 C ATOM 558 OXT VAL A 40 10.171 4.404 -10.393 1.00 3.75 O ATOM 0 H VAL A 40 9.304 3.022 -6.514 1.00 1.42 H new ATOM 0 HA VAL A 40 8.557 4.512 -8.601 1.00 1.95 H new ATOM 0 HB VAL A 40 8.871 5.155 -6.266 1.00 1.82 H new ATOM 0 HG11 VAL A 40 11.054 5.928 -5.399 1.00 1.91 H new ATOM 0 HG12 VAL A 40 11.024 4.181 -5.741 1.00 1.91 H new ATOM 0 HG13 VAL A 40 11.840 5.295 -6.865 1.00 1.91 H new ATOM 0 HG21 VAL A 40 9.700 7.481 -6.654 1.00 2.91 H new ATOM 0 HG22 VAL A 40 10.343 6.962 -8.230 1.00 2.91 H new ATOM 0 HG23 VAL A 40 8.589 6.932 -7.932 1.00 2.91 H new