USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 399 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 26 SER OG : rot 150:sc= -0.301 USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 171:sc= 0.0039 (180deg=0.00139) USER MOD Single : A 23 SER OG : rot 26:sc= 0.163 USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= 1.1 (180deg=-0.489) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 86:sc= 0.731 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00402 USER MOD Single : A 43 ASN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 88:sc= -1.44! USER MOD Single : A 50 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.298) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot -23:sc= 0.104 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 THR OG1 : rot 82:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 55 N GLY A 19 -3.109 3.281 5.382 1.00 1.07 N ATOM 56 CA GLY A 19 -1.916 4.069 5.112 1.00 0.82 C ATOM 57 C GLY A 19 -1.786 4.456 3.654 1.00 0.70 C ATOM 58 O GLY A 19 -2.782 4.426 2.909 1.00 1.05 O ATOM 0 HA2 GLY A 19 -1.937 4.972 5.722 1.00 0.82 H new ATOM 0 HA3 GLY A 19 -1.035 3.501 5.412 1.00 0.82 H new ATOM 62 N SER A 20 -0.566 4.796 3.234 1.00 0.60 N ATOM 63 CA SER A 20 -0.313 5.192 1.850 1.00 0.70 C ATOM 64 C SER A 20 -0.004 3.958 1.017 1.00 0.53 C ATOM 65 O SER A 20 0.914 3.201 1.336 1.00 0.89 O ATOM 66 CB SER A 20 0.843 6.208 1.772 1.00 1.22 C ATOM 67 OG SER A 20 1.101 6.619 0.430 1.00 1.81 O ATOM 0 H SER A 20 0.260 4.805 3.832 1.00 0.60 H new ATOM 0 HA SER A 20 -1.205 5.676 1.452 1.00 0.70 H new ATOM 0 HB2 SER A 20 0.601 7.081 2.379 1.00 1.22 H new ATOM 0 HB3 SER A 20 1.744 5.765 2.196 1.00 1.22 H new ATOM 0 HG SER A 20 1.839 7.264 0.422 1.00 1.81 H new ATOM 73 N LYS A 21 -0.766 3.758 -0.035 1.00 0.67 N ATOM 74 CA LYS A 21 -0.633 2.568 -0.864 1.00 0.88 C ATOM 75 C LYS A 21 0.500 2.773 -1.847 1.00 0.70 C ATOM 76 O LYS A 21 0.492 3.728 -2.639 1.00 1.07 O ATOM 77 CB LYS A 21 -1.935 2.233 -1.650 1.00 1.67 C ATOM 78 CG LYS A 21 -3.238 2.093 -0.830 1.00 2.31 C ATOM 79 CD LYS A 21 -3.679 3.429 -0.291 1.00 3.10 C ATOM 80 CE LYS A 21 -4.983 3.377 0.447 1.00 3.78 C ATOM 81 NZ LYS A 21 -5.357 4.728 0.914 1.00 4.35 N ATOM 0 H LYS A 21 -1.491 4.406 -0.343 1.00 0.67 H new ATOM 0 HA LYS A 21 -0.429 1.729 -0.199 1.00 0.88 H new ATOM 0 HB2 LYS A 21 -2.088 3.011 -2.398 1.00 1.67 H new ATOM 0 HB3 LYS A 21 -1.773 1.300 -2.190 1.00 1.67 H new ATOM 0 HG2 LYS A 21 -4.024 1.672 -1.457 1.00 2.31 H new ATOM 0 HG3 LYS A 21 -3.081 1.397 -0.006 1.00 2.31 H new ATOM 0 HD2 LYS A 21 -2.908 3.815 0.376 1.00 3.10 H new ATOM 0 HD3 LYS A 21 -3.767 4.134 -1.118 1.00 3.10 H new ATOM 0 HE2 LYS A 21 -5.762 2.980 -0.204 1.00 3.78 H new ATOM 0 HE3 LYS A 21 -4.902 2.700 1.297 1.00 3.78 H new ATOM 0 HZ1 LYS A 21 -6.327 4.710 1.288 1.00 4.35 H new ATOM 0 HZ2 LYS A 21 -4.703 5.030 1.664 1.00 4.35 H new ATOM 0 HZ3 LYS A 21 -5.305 5.397 0.119 1.00 4.35 H new ATOM 95 N ILE A 22 1.477 1.911 -1.795 1.00 0.48 N ATOM 96 CA ILE A 22 2.633 2.027 -2.664 1.00 0.59 C ATOM 97 C ILE A 22 3.038 0.646 -3.126 1.00 0.43 C ATOM 98 O ILE A 22 2.567 -0.364 -2.581 1.00 0.51 O ATOM 99 CB ILE A 22 3.891 2.713 -1.955 1.00 1.12 C ATOM 100 CG1 ILE A 22 4.614 1.771 -0.949 1.00 1.51 C ATOM 101 CG2 ILE A 22 3.505 4.019 -1.260 1.00 1.77 C ATOM 102 CD1 ILE A 22 3.768 1.254 0.195 1.00 2.41 C ATOM 0 H ILE A 22 1.503 1.114 -1.159 1.00 0.48 H new ATOM 0 HA ILE A 22 2.341 2.666 -3.498 1.00 0.59 H new ATOM 0 HB ILE A 22 4.594 2.933 -2.759 1.00 1.12 H new ATOM 0 HG12 ILE A 22 5.008 0.917 -1.499 1.00 1.51 H new ATOM 0 HG13 ILE A 22 5.469 2.303 -0.532 1.00 1.51 H new ATOM 0 HG21 ILE A 22 4.386 4.455 -0.790 1.00 1.77 H new ATOM 0 HG22 ILE A 22 3.102 4.717 -1.994 1.00 1.77 H new ATOM 0 HG23 ILE A 22 2.751 3.817 -0.500 1.00 1.77 H new ATOM 0 HD11 ILE A 22 4.373 0.609 0.832 1.00 2.41 H new ATOM 0 HD12 ILE A 22 3.395 2.094 0.780 1.00 2.41 H new ATOM 0 HD13 ILE A 22 2.927 0.686 -0.202 1.00 2.41 H new ATOM 114 N SER A 23 3.888 0.594 -4.088 1.00 0.44 N ATOM 115 CA SER A 23 4.427 -0.630 -4.516 1.00 0.38 C ATOM 116 C SER A 23 5.938 -0.524 -4.424 1.00 0.34 C ATOM 117 O SER A 23 6.550 0.410 -4.966 1.00 0.52 O ATOM 118 CB SER A 23 3.959 -0.989 -5.934 1.00 0.53 C ATOM 119 OG SER A 23 4.347 -2.316 -6.287 1.00 1.33 O ATOM 0 H SER A 23 4.226 1.409 -4.599 1.00 0.44 H new ATOM 0 HA SER A 23 4.075 -1.440 -3.877 1.00 0.38 H new ATOM 0 HB2 SER A 23 2.875 -0.896 -5.996 1.00 0.53 H new ATOM 0 HB3 SER A 23 4.381 -0.282 -6.648 1.00 0.53 H new ATOM 0 HG SER A 23 4.451 -2.853 -5.474 1.00 1.33 H new ATOM 125 N LEU A 24 6.514 -1.443 -3.706 1.00 0.34 N ATOM 126 CA LEU A 24 7.926 -1.451 -3.462 1.00 0.37 C ATOM 127 C LEU A 24 8.535 -2.680 -4.072 1.00 0.35 C ATOM 128 O LEU A 24 8.014 -3.780 -3.916 1.00 0.50 O ATOM 129 CB LEU A 24 8.184 -1.352 -1.921 1.00 0.56 C ATOM 130 CG LEU A 24 9.648 -1.417 -1.388 1.00 0.77 C ATOM 131 CD1 LEU A 24 9.684 -0.929 0.042 1.00 1.20 C ATOM 132 CD2 LEU A 24 10.179 -2.845 -1.402 1.00 1.45 C ATOM 0 H LEU A 24 6.012 -2.216 -3.269 1.00 0.34 H new ATOM 0 HA LEU A 24 8.403 -0.590 -3.930 1.00 0.37 H new ATOM 0 HB2 LEU A 24 7.751 -0.413 -1.576 1.00 0.56 H new ATOM 0 HB3 LEU A 24 7.625 -2.156 -1.443 1.00 0.56 H new ATOM 0 HG LEU A 24 10.265 -0.794 -2.036 1.00 0.77 H new ATOM 0 HD11 LEU A 24 10.707 -0.974 0.416 1.00 1.20 H new ATOM 0 HD12 LEU A 24 9.327 0.100 0.084 1.00 1.20 H new ATOM 0 HD13 LEU A 24 9.044 -1.561 0.658 1.00 1.20 H new ATOM 0 HD21 LEU A 24 11.202 -2.857 -1.025 1.00 1.45 H new ATOM 0 HD22 LEU A 24 9.552 -3.473 -0.769 1.00 1.45 H new ATOM 0 HD23 LEU A 24 10.164 -3.229 -2.422 1.00 1.45 H new ATOM 144 N ILE A 25 9.588 -2.495 -4.814 1.00 0.29 N ATOM 145 CA ILE A 25 10.308 -3.583 -5.361 1.00 0.28 C ATOM 146 C ILE A 25 11.624 -3.780 -4.602 1.00 0.25 C ATOM 147 O ILE A 25 12.460 -2.867 -4.550 1.00 0.29 O ATOM 148 CB ILE A 25 10.584 -3.421 -6.888 1.00 0.32 C ATOM 149 CG1 ILE A 25 9.271 -3.378 -7.710 1.00 0.39 C ATOM 150 CG2 ILE A 25 11.434 -4.571 -7.369 1.00 0.34 C ATOM 151 CD1 ILE A 25 8.421 -2.125 -7.573 1.00 0.72 C ATOM 0 H ILE A 25 9.964 -1.577 -5.051 1.00 0.29 H new ATOM 0 HA ILE A 25 9.682 -4.468 -5.246 1.00 0.28 H new ATOM 0 HB ILE A 25 11.104 -2.474 -7.034 1.00 0.32 H new ATOM 0 HG12 ILE A 25 9.524 -3.504 -8.763 1.00 0.39 H new ATOM 0 HG13 ILE A 25 8.662 -4.235 -7.424 1.00 0.39 H new ATOM 0 HG21 ILE A 25 11.628 -4.459 -8.436 1.00 0.34 H new ATOM 0 HG22 ILE A 25 12.380 -4.576 -6.827 1.00 0.34 H new ATOM 0 HG23 ILE A 25 10.910 -5.510 -7.192 1.00 0.34 H new ATOM 0 HD11 ILE A 25 7.532 -2.218 -8.197 1.00 0.72 H new ATOM 0 HD12 ILE A 25 8.123 -2.000 -6.532 1.00 0.72 H new ATOM 0 HD13 ILE A 25 8.998 -1.257 -7.892 1.00 0.72 H new ATOM 163 N SER A 26 11.791 -4.962 -4.006 1.00 0.27 N ATOM 164 CA SER A 26 12.975 -5.291 -3.239 1.00 0.31 C ATOM 165 C SER A 26 14.139 -5.646 -4.170 1.00 0.29 C ATOM 166 O SER A 26 13.928 -5.833 -5.377 1.00 0.28 O ATOM 167 CB SER A 26 12.670 -6.454 -2.282 1.00 0.45 C ATOM 168 OG SER A 26 12.224 -7.604 -2.989 1.00 1.34 O ATOM 0 H SER A 26 11.103 -5.714 -4.047 1.00 0.27 H new ATOM 0 HA SER A 26 13.268 -4.421 -2.651 1.00 0.31 H new ATOM 0 HB2 SER A 26 13.565 -6.701 -1.710 1.00 0.45 H new ATOM 0 HB3 SER A 26 11.908 -6.147 -1.565 1.00 0.45 H new ATOM 0 HG SER A 26 12.487 -8.411 -2.500 1.00 1.34 H new ATOM 174 N LYS A 27 15.365 -5.761 -3.587 1.00 0.35 N ATOM 175 CA LYS A 27 16.635 -5.996 -4.339 1.00 0.41 C ATOM 176 C LYS A 27 16.551 -7.156 -5.360 1.00 0.45 C ATOM 177 O LYS A 27 17.286 -7.164 -6.335 1.00 0.60 O ATOM 178 CB LYS A 27 17.861 -6.248 -3.404 1.00 0.53 C ATOM 179 CG LYS A 27 18.003 -7.677 -2.848 1.00 0.83 C ATOM 180 CD LYS A 27 16.936 -8.086 -1.837 1.00 0.74 C ATOM 181 CE LYS A 27 17.139 -7.429 -0.466 1.00 1.33 C ATOM 182 NZ LYS A 27 18.507 -7.678 0.076 1.00 2.12 N ATOM 0 H LYS A 27 15.502 -5.693 -2.579 1.00 0.35 H new ATOM 0 HA LYS A 27 16.782 -5.064 -4.885 1.00 0.41 H new ATOM 0 HB2 LYS A 27 18.769 -6.002 -3.954 1.00 0.53 H new ATOM 0 HB3 LYS A 27 17.800 -5.557 -2.563 1.00 0.53 H new ATOM 0 HG2 LYS A 27 17.980 -8.379 -3.682 1.00 0.83 H new ATOM 0 HG3 LYS A 27 18.982 -7.772 -2.378 1.00 0.83 H new ATOM 0 HD2 LYS A 27 15.953 -7.816 -2.223 1.00 0.74 H new ATOM 0 HD3 LYS A 27 16.947 -9.170 -1.721 1.00 0.74 H new ATOM 0 HE2 LYS A 27 16.972 -6.355 -0.550 1.00 1.33 H new ATOM 0 HE3 LYS A 27 16.396 -7.813 0.234 1.00 1.33 H new ATOM 0 HZ1 LYS A 27 18.487 -7.610 1.114 1.00 2.12 H new ATOM 0 HZ2 LYS A 27 18.823 -8.629 -0.203 1.00 2.12 H new ATOM 0 HZ3 LYS A 27 19.166 -6.969 -0.304 1.00 2.12 H new ATOM 196 N ALA A 28 15.665 -8.114 -5.126 1.00 0.44 N ATOM 197 CA ALA A 28 15.545 -9.281 -6.000 1.00 0.52 C ATOM 198 C ALA A 28 14.580 -9.006 -7.138 1.00 0.41 C ATOM 199 O ALA A 28 14.200 -9.912 -7.872 1.00 0.48 O ATOM 200 CB ALA A 28 15.094 -10.493 -5.193 1.00 0.70 C ATOM 0 H ALA A 28 15.017 -8.109 -4.339 1.00 0.44 H new ATOM 0 HA ALA A 28 16.523 -9.492 -6.433 1.00 0.52 H new ATOM 0 HB1 ALA A 28 15.007 -11.357 -5.852 1.00 0.70 H new ATOM 0 HB2 ALA A 28 15.826 -10.703 -4.413 1.00 0.70 H new ATOM 0 HB3 ALA A 28 14.126 -10.286 -4.736 1.00 0.70 H new ATOM 206 N GLU A 29 14.208 -7.737 -7.274 1.00 0.34 N ATOM 207 CA GLU A 29 13.277 -7.260 -8.286 1.00 0.38 C ATOM 208 C GLU A 29 11.895 -7.860 -8.084 1.00 0.40 C ATOM 209 O GLU A 29 11.165 -8.151 -9.026 1.00 0.55 O ATOM 210 CB GLU A 29 13.846 -7.396 -9.714 1.00 0.58 C ATOM 211 CG GLU A 29 15.054 -6.462 -9.914 1.00 1.38 C ATOM 212 CD GLU A 29 15.637 -6.457 -11.305 1.00 1.79 C ATOM 213 OE1 GLU A 29 15.046 -5.834 -12.195 1.00 2.59 O ATOM 214 OE2 GLU A 29 16.738 -7.033 -11.505 1.00 2.01 O ATOM 0 H GLU A 29 14.556 -6.995 -6.667 1.00 0.34 H new ATOM 0 HA GLU A 29 13.145 -6.186 -8.157 1.00 0.38 H new ATOM 0 HB2 GLU A 29 14.146 -8.428 -9.894 1.00 0.58 H new ATOM 0 HB3 GLU A 29 13.072 -7.157 -10.443 1.00 0.58 H new ATOM 0 HG2 GLU A 29 14.753 -5.446 -9.659 1.00 1.38 H new ATOM 0 HG3 GLU A 29 15.836 -6.749 -9.211 1.00 1.38 H new ATOM 221 N ILE A 30 11.520 -7.943 -6.807 1.00 0.39 N ATOM 222 CA ILE A 30 10.230 -8.480 -6.410 1.00 0.52 C ATOM 223 C ILE A 30 9.312 -7.348 -5.966 1.00 0.55 C ATOM 224 O ILE A 30 9.683 -6.553 -5.099 1.00 0.59 O ATOM 225 CB ILE A 30 10.365 -9.504 -5.251 1.00 0.63 C ATOM 226 CG1 ILE A 30 11.277 -10.684 -5.650 1.00 0.70 C ATOM 227 CG2 ILE A 30 8.993 -10.004 -4.808 1.00 0.80 C ATOM 228 CD1 ILE A 30 10.804 -11.469 -6.861 1.00 1.17 C ATOM 0 H ILE A 30 12.103 -7.640 -6.027 1.00 0.39 H new ATOM 0 HA ILE A 30 9.809 -8.992 -7.275 1.00 0.52 H new ATOM 0 HB ILE A 30 10.831 -8.994 -4.408 1.00 0.63 H new ATOM 0 HG12 ILE A 30 12.278 -10.301 -5.850 1.00 0.70 H new ATOM 0 HG13 ILE A 30 11.360 -11.364 -4.802 1.00 0.70 H new ATOM 0 HG21 ILE A 30 9.112 -10.720 -3.995 1.00 0.80 H new ATOM 0 HG22 ILE A 30 8.392 -9.162 -4.465 1.00 0.80 H new ATOM 0 HG23 ILE A 30 8.493 -10.487 -5.648 1.00 0.80 H new ATOM 0 HD11 ILE A 30 11.505 -12.277 -7.067 1.00 1.17 H new ATOM 0 HD12 ILE A 30 9.817 -11.887 -6.661 1.00 1.17 H new ATOM 0 HD13 ILE A 30 10.749 -10.807 -7.725 1.00 1.17 H new ATOM 240 N ARG A 31 8.121 -7.288 -6.551 1.00 0.64 N ATOM 241 CA ARG A 31 7.144 -6.235 -6.237 1.00 0.75 C ATOM 242 C ARG A 31 6.215 -6.630 -5.083 1.00 0.55 C ATOM 243 O ARG A 31 5.824 -7.789 -4.954 1.00 0.76 O ATOM 244 CB ARG A 31 6.298 -5.900 -7.472 1.00 1.35 C ATOM 245 CG ARG A 31 5.534 -7.086 -8.045 1.00 2.13 C ATOM 246 CD ARG A 31 4.627 -6.660 -9.197 1.00 2.61 C ATOM 247 NE ARG A 31 3.549 -5.749 -8.757 1.00 3.25 N ATOM 248 CZ ARG A 31 2.637 -5.193 -9.567 1.00 3.86 C ATOM 249 NH1 ARG A 31 2.652 -5.451 -10.873 1.00 3.95 N ATOM 250 NH2 ARG A 31 1.693 -4.398 -9.062 1.00 4.71 N ATOM 0 H ARG A 31 7.801 -7.958 -7.251 1.00 0.64 H new ATOM 0 HA ARG A 31 7.715 -5.359 -5.929 1.00 0.75 H new ATOM 0 HB2 ARG A 31 5.587 -5.116 -7.210 1.00 1.35 H new ATOM 0 HB3 ARG A 31 6.950 -5.494 -8.246 1.00 1.35 H new ATOM 0 HG2 ARG A 31 6.239 -7.840 -8.395 1.00 2.13 H new ATOM 0 HG3 ARG A 31 4.935 -7.549 -7.260 1.00 2.13 H new ATOM 0 HD2 ARG A 31 5.225 -6.168 -9.964 1.00 2.61 H new ATOM 0 HD3 ARG A 31 4.187 -7.545 -9.656 1.00 2.61 H new ATOM 0 HE ARG A 31 3.495 -5.527 -7.763 1.00 3.25 H new ATOM 0 HH11 ARG A 31 3.360 -6.074 -11.262 1.00 3.95 H new ATOM 0 HH12 ARG A 31 1.956 -5.025 -11.485 1.00 3.95 H new ATOM 0 HH21 ARG A 31 1.665 -4.213 -8.059 1.00 4.71 H new ATOM 0 HH22 ARG A 31 0.999 -3.975 -9.678 1.00 4.71 H new ATOM 264 N TYR A 32 5.884 -5.661 -4.252 1.00 0.47 N ATOM 265 CA TYR A 32 4.946 -5.846 -3.145 1.00 0.59 C ATOM 266 C TYR A 32 4.042 -4.615 -3.092 1.00 0.56 C ATOM 267 O TYR A 32 4.509 -3.498 -3.392 1.00 0.69 O ATOM 268 CB TYR A 32 5.689 -5.921 -1.789 1.00 0.84 C ATOM 269 CG TYR A 32 6.802 -6.940 -1.694 1.00 1.16 C ATOM 270 CD1 TYR A 32 6.553 -8.249 -1.294 1.00 1.70 C ATOM 271 CD2 TYR A 32 8.110 -6.583 -1.997 1.00 1.32 C ATOM 272 CE1 TYR A 32 7.582 -9.169 -1.206 1.00 2.32 C ATOM 273 CE2 TYR A 32 9.137 -7.491 -1.905 1.00 1.86 C ATOM 274 CZ TYR A 32 8.878 -8.777 -1.515 1.00 2.34 C ATOM 275 OH TYR A 32 9.921 -9.684 -1.430 1.00 3.01 O ATOM 0 H TYR A 32 6.257 -4.714 -4.320 1.00 0.47 H new ATOM 0 HA TYR A 32 4.392 -6.771 -3.306 1.00 0.59 H new ATOM 0 HB2 TYR A 32 6.105 -4.937 -1.571 1.00 0.84 H new ATOM 0 HB3 TYR A 32 4.959 -6.138 -1.009 1.00 0.84 H new ATOM 0 HD1 TYR A 32 5.545 -8.550 -1.049 1.00 1.70 H new ATOM 0 HD2 TYR A 32 8.324 -5.572 -2.311 1.00 1.32 H new ATOM 0 HE1 TYR A 32 7.379 -10.184 -0.899 1.00 2.32 H new ATOM 0 HE2 TYR A 32 10.147 -7.190 -2.140 1.00 1.86 H new ATOM 0 HH TYR A 32 10.759 -9.243 -1.682 1.00 3.01 H new ATOM 285 N GLU A 33 2.782 -4.795 -2.762 1.00 0.53 N ATOM 286 CA GLU A 33 1.883 -3.681 -2.550 1.00 0.52 C ATOM 287 C GLU A 33 1.426 -3.648 -1.097 1.00 0.42 C ATOM 288 O GLU A 33 1.088 -4.671 -0.523 1.00 0.51 O ATOM 289 CB GLU A 33 0.660 -3.679 -3.516 1.00 0.74 C ATOM 290 CG GLU A 33 -0.265 -4.898 -3.448 1.00 1.40 C ATOM 291 CD GLU A 33 0.334 -6.160 -4.027 1.00 1.81 C ATOM 292 OE1 GLU A 33 1.102 -6.839 -3.331 1.00 2.45 O ATOM 293 OE2 GLU A 33 0.010 -6.486 -5.186 1.00 2.23 O ATOM 0 H GLU A 33 2.353 -5.712 -2.634 1.00 0.53 H new ATOM 0 HA GLU A 33 2.445 -2.775 -2.777 1.00 0.52 H new ATOM 0 HB2 GLU A 33 0.066 -2.788 -3.313 1.00 0.74 H new ATOM 0 HB3 GLU A 33 1.031 -3.589 -4.537 1.00 0.74 H new ATOM 0 HG2 GLU A 33 -0.533 -5.080 -2.407 1.00 1.40 H new ATOM 0 HG3 GLU A 33 -1.189 -4.670 -3.980 1.00 1.40 H new ATOM 300 N GLY A 34 1.447 -2.486 -0.505 1.00 0.40 N ATOM 301 CA GLY A 34 1.050 -2.342 0.880 1.00 0.43 C ATOM 302 C GLY A 34 0.839 -0.932 1.224 1.00 0.36 C ATOM 303 O GLY A 34 0.814 -0.060 0.337 1.00 0.45 O ATOM 0 H GLY A 34 1.735 -1.618 -0.957 1.00 0.40 H new ATOM 0 HA2 GLY A 34 0.134 -2.905 1.059 1.00 0.43 H new ATOM 0 HA3 GLY A 34 1.817 -2.767 1.528 1.00 0.43 H new ATOM 307 N ILE A 35 0.692 -0.684 2.486 1.00 0.35 N ATOM 308 CA ILE A 35 0.542 0.612 2.961 1.00 0.39 C ATOM 309 C ILE A 35 1.737 1.091 3.821 1.00 0.40 C ATOM 310 O ILE A 35 2.023 0.594 4.901 1.00 0.61 O ATOM 311 CB ILE A 35 -0.884 0.928 3.536 1.00 0.49 C ATOM 312 CG1 ILE A 35 -1.449 -0.166 4.445 1.00 0.69 C ATOM 313 CG2 ILE A 35 -1.862 1.175 2.406 1.00 0.79 C ATOM 314 CD1 ILE A 35 -0.593 -0.501 5.600 1.00 0.93 C ATOM 0 H ILE A 35 0.675 -1.403 3.210 1.00 0.35 H new ATOM 0 HA ILE A 35 0.585 1.254 2.081 1.00 0.39 H new ATOM 0 HB ILE A 35 -0.758 1.820 4.150 1.00 0.49 H new ATOM 0 HG12 ILE A 35 -2.425 0.151 4.812 1.00 0.69 H new ATOM 0 HG13 ILE A 35 -1.608 -1.067 3.853 1.00 0.69 H new ATOM 0 HG21 ILE A 35 -2.847 1.393 2.819 1.00 0.79 H new ATOM 0 HG22 ILE A 35 -1.523 2.022 1.810 1.00 0.79 H new ATOM 0 HG23 ILE A 35 -1.921 0.288 1.775 1.00 0.79 H new ATOM 0 HD11 ILE A 35 -1.069 -1.284 6.190 1.00 0.93 H new ATOM 0 HD12 ILE A 35 0.376 -0.852 5.245 1.00 0.93 H new ATOM 0 HD13 ILE A 35 -0.453 0.385 6.219 1.00 0.93 H new ATOM 326 N LEU A 36 2.467 1.980 3.241 1.00 0.33 N ATOM 327 CA LEU A 36 3.638 2.632 3.853 1.00 0.40 C ATOM 328 C LEU A 36 3.270 3.284 5.178 1.00 0.41 C ATOM 329 O LEU A 36 2.211 3.960 5.289 1.00 0.44 O ATOM 330 CB LEU A 36 4.260 3.656 2.835 1.00 0.56 C ATOM 331 CG LEU A 36 5.556 4.430 3.215 1.00 0.78 C ATOM 332 CD1 LEU A 36 5.308 5.533 4.245 1.00 1.55 C ATOM 333 CD2 LEU A 36 6.612 3.463 3.722 1.00 1.72 C ATOM 0 H LEU A 36 2.282 2.305 2.292 1.00 0.33 H new ATOM 0 HA LEU A 36 4.394 1.880 4.080 1.00 0.40 H new ATOM 0 HB2 LEU A 36 4.463 3.114 1.911 1.00 0.56 H new ATOM 0 HB3 LEU A 36 3.493 4.397 2.608 1.00 0.56 H new ATOM 0 HG LEU A 36 5.912 4.920 2.309 1.00 0.78 H new ATOM 0 HD11 LEU A 36 6.247 6.038 4.471 1.00 1.55 H new ATOM 0 HD12 LEU A 36 4.596 6.254 3.842 1.00 1.55 H new ATOM 0 HD13 LEU A 36 4.903 5.095 5.157 1.00 1.55 H new ATOM 0 HD21 LEU A 36 7.514 4.015 3.985 1.00 1.72 H new ATOM 0 HD22 LEU A 36 6.236 2.942 4.602 1.00 1.72 H new ATOM 0 HD23 LEU A 36 6.845 2.737 2.943 1.00 1.72 H new ATOM 345 N TYR A 37 4.136 3.080 6.183 1.00 0.44 N ATOM 346 CA TYR A 37 3.913 3.594 7.513 1.00 0.50 C ATOM 347 C TYR A 37 4.949 4.682 7.883 1.00 0.52 C ATOM 348 O TYR A 37 4.584 5.746 8.382 1.00 0.64 O ATOM 349 CB TYR A 37 3.934 2.435 8.524 1.00 0.59 C ATOM 350 CG TYR A 37 3.631 2.829 9.953 1.00 0.68 C ATOM 351 CD1 TYR A 37 2.339 3.164 10.350 1.00 0.77 C ATOM 352 CD2 TYR A 37 4.629 2.843 10.913 1.00 0.78 C ATOM 353 CE1 TYR A 37 2.057 3.515 11.657 1.00 0.91 C ATOM 354 CE2 TYR A 37 4.353 3.191 12.226 1.00 0.91 C ATOM 355 CZ TYR A 37 3.070 3.528 12.589 1.00 0.95 C ATOM 356 OH TYR A 37 2.789 3.872 13.898 1.00 1.11 O ATOM 0 H TYR A 37 5.004 2.554 6.081 1.00 0.44 H new ATOM 0 HA TYR A 37 2.933 4.070 7.542 1.00 0.50 H new ATOM 0 HB2 TYR A 37 3.210 1.684 8.208 1.00 0.59 H new ATOM 0 HB3 TYR A 37 4.916 1.963 8.493 1.00 0.59 H new ATOM 0 HD1 TYR A 37 1.541 3.149 9.622 1.00 0.77 H new ATOM 0 HD2 TYR A 37 5.638 2.579 10.634 1.00 0.78 H new ATOM 0 HE1 TYR A 37 1.050 3.777 11.945 1.00 0.91 H new ATOM 0 HE2 TYR A 37 5.143 3.197 12.962 1.00 0.91 H new ATOM 0 HH TYR A 37 3.611 3.832 14.430 1.00 1.11 H new ATOM 366 N THR A 38 6.232 4.418 7.654 1.00 0.49 N ATOM 367 CA THR A 38 7.295 5.379 7.988 1.00 0.56 C ATOM 368 C THR A 38 8.518 5.139 7.078 1.00 0.56 C ATOM 369 O THR A 38 8.706 4.022 6.577 1.00 0.52 O ATOM 370 CB THR A 38 7.716 5.206 9.490 1.00 0.66 C ATOM 371 OG1 THR A 38 6.565 5.369 10.329 1.00 0.82 O ATOM 372 CG2 THR A 38 8.771 6.226 9.917 1.00 0.94 C ATOM 0 H THR A 38 6.567 3.549 7.239 1.00 0.49 H new ATOM 0 HA THR A 38 6.922 6.392 7.833 1.00 0.56 H new ATOM 0 HB THR A 38 8.142 4.208 9.593 1.00 0.66 H new ATOM 0 HG1 THR A 38 6.098 4.511 10.414 1.00 0.82 H new ATOM 0 HG21 THR A 38 9.030 6.066 10.964 1.00 0.94 H new ATOM 0 HG22 THR A 38 9.662 6.107 9.301 1.00 0.94 H new ATOM 0 HG23 THR A 38 8.375 7.234 9.791 1.00 0.94 H new ATOM 380 N ILE A 39 9.313 6.181 6.838 1.00 0.72 N ATOM 381 CA ILE A 39 10.540 6.059 6.050 1.00 0.79 C ATOM 382 C ILE A 39 11.661 6.796 6.771 1.00 1.01 C ATOM 383 O ILE A 39 11.509 7.972 7.114 1.00 1.31 O ATOM 384 CB ILE A 39 10.385 6.659 4.610 1.00 1.02 C ATOM 385 CG1 ILE A 39 9.263 5.947 3.840 1.00 1.15 C ATOM 386 CG2 ILE A 39 11.707 6.567 3.838 1.00 1.13 C ATOM 387 CD1 ILE A 39 9.034 6.477 2.438 1.00 1.45 C ATOM 0 H ILE A 39 9.128 7.124 7.180 1.00 0.72 H new ATOM 0 HA ILE A 39 10.765 4.998 5.946 1.00 0.79 H new ATOM 0 HB ILE A 39 10.118 7.711 4.710 1.00 1.02 H new ATOM 0 HG12 ILE A 39 9.497 4.884 3.780 1.00 1.15 H new ATOM 0 HG13 ILE A 39 8.336 6.038 4.406 1.00 1.15 H new ATOM 0 HG21 ILE A 39 11.577 6.989 2.842 1.00 1.13 H new ATOM 0 HG22 ILE A 39 12.478 7.124 4.370 1.00 1.13 H new ATOM 0 HG23 ILE A 39 12.007 5.523 3.753 1.00 1.13 H new ATOM 0 HD11 ILE A 39 8.225 5.919 1.966 1.00 1.45 H new ATOM 0 HD12 ILE A 39 8.766 7.532 2.487 1.00 1.45 H new ATOM 0 HD13 ILE A 39 9.946 6.361 1.852 1.00 1.45 H new ATOM 399 N ASP A 40 12.764 6.121 7.012 1.00 0.96 N ATOM 400 CA ASP A 40 13.905 6.747 7.651 1.00 1.24 C ATOM 401 C ASP A 40 14.774 7.334 6.570 1.00 1.25 C ATOM 402 O ASP A 40 15.582 6.631 5.955 1.00 1.13 O ATOM 403 CB ASP A 40 14.751 5.756 8.468 1.00 1.31 C ATOM 404 CG ASP A 40 13.986 4.990 9.516 1.00 2.02 C ATOM 405 OD1 ASP A 40 13.714 5.555 10.589 1.00 2.48 O ATOM 406 OD2 ASP A 40 13.665 3.802 9.264 1.00 2.56 O ATOM 0 H ASP A 40 12.897 5.138 6.776 1.00 0.96 H new ATOM 0 HA ASP A 40 13.531 7.503 8.342 1.00 1.24 H new ATOM 0 HB2 ASP A 40 15.215 5.045 7.784 1.00 1.31 H new ATOM 0 HB3 ASP A 40 15.558 6.303 8.954 1.00 1.31 H new ATOM 411 N THR A 41 14.591 8.597 6.311 1.00 1.54 N ATOM 412 CA THR A 41 15.279 9.297 5.243 1.00 1.72 C ATOM 413 C THR A 41 16.833 9.202 5.342 1.00 1.69 C ATOM 414 O THR A 41 17.510 9.198 4.321 1.00 1.85 O ATOM 415 CB THR A 41 14.818 10.770 5.218 1.00 2.15 C ATOM 416 OG1 THR A 41 13.385 10.786 5.212 1.00 2.76 O ATOM 417 CG2 THR A 41 15.322 11.490 3.968 1.00 2.54 C ATOM 0 H THR A 41 13.950 9.187 6.841 1.00 1.54 H new ATOM 0 HA THR A 41 15.012 8.806 4.307 1.00 1.72 H new ATOM 0 HB THR A 41 15.221 11.282 6.092 1.00 2.15 H new ATOM 0 HG1 THR A 41 13.068 11.713 5.198 1.00 2.76 H new ATOM 0 HG21 THR A 41 14.980 12.525 3.981 1.00 2.54 H new ATOM 0 HG22 THR A 41 16.412 11.468 3.950 1.00 2.54 H new ATOM 0 HG23 THR A 41 14.934 10.991 3.080 1.00 2.54 H new ATOM 425 N GLU A 42 17.375 9.070 6.557 1.00 1.61 N ATOM 426 CA GLU A 42 18.844 9.034 6.738 1.00 1.64 C ATOM 427 C GLU A 42 19.463 7.770 6.099 1.00 1.37 C ATOM 428 O GLU A 42 20.521 7.824 5.499 1.00 1.56 O ATOM 429 CB GLU A 42 19.249 9.112 8.232 1.00 1.77 C ATOM 430 CG GLU A 42 20.761 9.255 8.450 1.00 2.30 C ATOM 431 CD GLU A 42 21.178 9.238 9.907 1.00 2.79 C ATOM 432 OE1 GLU A 42 20.995 10.260 10.593 1.00 3.21 O ATOM 433 OE2 GLU A 42 21.745 8.204 10.364 1.00 3.22 O ATOM 0 H GLU A 42 16.837 8.987 7.420 1.00 1.61 H new ATOM 0 HA GLU A 42 19.236 9.915 6.230 1.00 1.64 H new ATOM 0 HB2 GLU A 42 18.742 9.959 8.694 1.00 1.77 H new ATOM 0 HB3 GLU A 42 18.900 8.214 8.742 1.00 1.77 H new ATOM 0 HG2 GLU A 42 21.271 8.446 7.927 1.00 2.30 H new ATOM 0 HG3 GLU A 42 21.096 10.188 7.998 1.00 2.30 H new ATOM 440 N ASN A 43 18.798 6.640 6.234 1.00 1.11 N ATOM 441 CA ASN A 43 19.339 5.377 5.684 1.00 1.14 C ATOM 442 C ASN A 43 18.522 4.928 4.506 1.00 1.21 C ATOM 443 O ASN A 43 18.796 3.885 3.907 1.00 1.44 O ATOM 444 CB ASN A 43 19.379 4.255 6.739 1.00 1.24 C ATOM 445 CG ASN A 43 20.228 4.581 7.971 1.00 1.60 C ATOM 446 OD1 ASN A 43 21.238 5.423 7.809 1.00 2.01 O flip ATOM 447 ND2 ASN A 43 19.971 4.076 9.063 1.00 2.26 N flip ATOM 0 H ASN A 43 17.899 6.552 6.707 1.00 1.11 H new ATOM 0 HA ASN A 43 20.363 5.578 5.369 1.00 1.14 H new ATOM 0 HB2 ASN A 43 18.360 4.038 7.061 1.00 1.24 H new ATOM 0 HB3 ASN A 43 19.767 3.348 6.274 1.00 1.24 H new ATOM 0 HD21 ASN A 43 19.186 3.431 9.155 1.00 2.26 H new ATOM 0 HD22 ASN A 43 20.543 4.302 9.877 1.00 2.26 H new ATOM 454 N SER A 44 17.502 5.734 4.183 1.00 1.16 N ATOM 455 CA SER A 44 16.578 5.475 3.080 1.00 1.40 C ATOM 456 C SER A 44 15.749 4.201 3.352 1.00 1.17 C ATOM 457 O SER A 44 15.087 3.677 2.459 1.00 1.36 O ATOM 458 CB SER A 44 17.355 5.350 1.757 1.00 1.82 C ATOM 459 OG SER A 44 18.177 6.502 1.541 1.00 2.28 O ATOM 0 H SER A 44 17.296 6.595 4.690 1.00 1.16 H new ATOM 0 HA SER A 44 15.887 6.314 2.998 1.00 1.40 H new ATOM 0 HB2 SER A 44 17.975 4.454 1.777 1.00 1.82 H new ATOM 0 HB3 SER A 44 16.656 5.236 0.929 1.00 1.82 H new ATOM 0 HG SER A 44 18.664 6.403 0.696 1.00 2.28 H new ATOM 465 N THR A 45 15.741 3.768 4.603 1.00 0.90 N ATOM 466 CA THR A 45 15.092 2.556 4.983 1.00 0.79 C ATOM 467 C THR A 45 13.568 2.736 5.032 1.00 0.71 C ATOM 468 O THR A 45 13.055 3.744 5.547 1.00 0.86 O ATOM 469 CB THR A 45 15.649 2.028 6.320 1.00 0.92 C ATOM 470 OG1 THR A 45 15.630 3.062 7.310 1.00 1.10 O ATOM 471 CG2 THR A 45 17.076 1.542 6.162 1.00 1.21 C ATOM 0 H THR A 45 16.191 4.260 5.375 1.00 0.90 H new ATOM 0 HA THR A 45 15.304 1.805 4.222 1.00 0.79 H new ATOM 0 HB THR A 45 15.016 1.197 6.633 1.00 0.92 H new ATOM 0 HG1 THR A 45 14.762 3.063 7.765 1.00 1.10 H new ATOM 0 HG21 THR A 45 17.444 1.175 7.120 1.00 1.21 H new ATOM 0 HG22 THR A 45 17.107 0.736 5.429 1.00 1.21 H new ATOM 0 HG23 THR A 45 17.705 2.365 5.823 1.00 1.21 H new ATOM 479 N VAL A 46 12.864 1.779 4.490 1.00 0.55 N ATOM 480 CA VAL A 46 11.425 1.847 4.398 1.00 0.53 C ATOM 481 C VAL A 46 10.792 0.932 5.440 1.00 0.46 C ATOM 482 O VAL A 46 11.111 -0.273 5.499 1.00 0.56 O ATOM 483 CB VAL A 46 10.948 1.425 2.976 1.00 0.65 C ATOM 484 CG1 VAL A 46 9.437 1.478 2.864 1.00 0.88 C ATOM 485 CG2 VAL A 46 11.588 2.310 1.906 1.00 0.70 C ATOM 0 H VAL A 46 13.269 0.929 4.099 1.00 0.55 H new ATOM 0 HA VAL A 46 11.116 2.876 4.583 1.00 0.53 H new ATOM 0 HB VAL A 46 11.265 0.395 2.814 1.00 0.65 H new ATOM 0 HG11 VAL A 46 9.136 1.178 1.860 1.00 0.88 H new ATOM 0 HG12 VAL A 46 8.994 0.800 3.594 1.00 0.88 H new ATOM 0 HG13 VAL A 46 9.093 2.494 3.058 1.00 0.88 H new ATOM 0 HG21 VAL A 46 11.241 1.998 0.921 1.00 0.70 H new ATOM 0 HG22 VAL A 46 11.307 3.349 2.077 1.00 0.70 H new ATOM 0 HG23 VAL A 46 12.673 2.215 1.956 1.00 0.70 H new ATOM 495 N ALA A 47 9.911 1.489 6.258 1.00 0.46 N ATOM 496 CA ALA A 47 9.224 0.722 7.268 1.00 0.47 C ATOM 497 C ALA A 47 7.824 0.399 6.800 1.00 0.42 C ATOM 498 O ALA A 47 6.940 1.285 6.737 1.00 0.40 O ATOM 499 CB ALA A 47 9.184 1.474 8.592 1.00 0.51 C ATOM 0 H ALA A 47 9.659 2.477 6.235 1.00 0.46 H new ATOM 0 HA ALA A 47 9.770 -0.208 7.429 1.00 0.47 H new ATOM 0 HB1 ALA A 47 8.661 0.873 9.336 1.00 0.51 H new ATOM 0 HB2 ALA A 47 10.202 1.667 8.932 1.00 0.51 H new ATOM 0 HB3 ALA A 47 8.661 2.421 8.457 1.00 0.51 H new ATOM 505 N LEU A 48 7.624 -0.834 6.443 1.00 0.49 N ATOM 506 CA LEU A 48 6.346 -1.287 6.000 1.00 0.55 C ATOM 507 C LEU A 48 5.601 -2.012 7.086 1.00 0.55 C ATOM 508 O LEU A 48 6.193 -2.676 7.946 1.00 0.66 O ATOM 509 CB LEU A 48 6.477 -2.169 4.768 1.00 0.77 C ATOM 510 CG LEU A 48 6.756 -1.456 3.457 1.00 1.04 C ATOM 511 CD1 LEU A 48 6.947 -2.461 2.344 1.00 1.75 C ATOM 512 CD2 LEU A 48 5.596 -0.541 3.142 1.00 1.48 C ATOM 0 H LEU A 48 8.347 -1.554 6.452 1.00 0.49 H new ATOM 0 HA LEU A 48 5.768 -0.402 5.735 1.00 0.55 H new ATOM 0 HB2 LEU A 48 7.278 -2.886 4.945 1.00 0.77 H new ATOM 0 HB3 LEU A 48 5.556 -2.741 4.657 1.00 0.77 H new ATOM 0 HG LEU A 48 7.671 -0.870 3.547 1.00 1.04 H new ATOM 0 HD11 LEU A 48 7.146 -1.936 1.410 1.00 1.75 H new ATOM 0 HD12 LEU A 48 7.789 -3.111 2.581 1.00 1.75 H new ATOM 0 HD13 LEU A 48 6.044 -3.062 2.237 1.00 1.75 H new ATOM 0 HD21 LEU A 48 5.786 -0.023 2.202 1.00 1.48 H new ATOM 0 HD22 LEU A 48 4.682 -1.129 3.055 1.00 1.48 H new ATOM 0 HD23 LEU A 48 5.482 0.190 3.942 1.00 1.48 H new ATOM 524 N ALA A 49 4.312 -1.915 7.004 1.00 0.54 N ATOM 525 CA ALA A 49 3.412 -2.475 7.919 1.00 0.59 C ATOM 526 C ALA A 49 2.220 -2.825 7.122 1.00 0.53 C ATOM 527 O ALA A 49 1.834 -2.057 6.279 1.00 0.69 O ATOM 528 CB ALA A 49 3.057 -1.463 9.010 1.00 0.76 C ATOM 0 H ALA A 49 3.849 -1.411 6.248 1.00 0.54 H new ATOM 0 HA ALA A 49 3.831 -3.345 8.426 1.00 0.59 H new ATOM 0 HB1 ALA A 49 2.357 -1.915 9.712 1.00 0.76 H new ATOM 0 HB2 ALA A 49 3.962 -1.167 9.540 1.00 0.76 H new ATOM 0 HB3 ALA A 49 2.599 -0.584 8.556 1.00 0.76 H new ATOM 534 N LYS A 50 1.702 -4.009 7.332 1.00 0.55 N ATOM 535 CA LYS A 50 0.551 -4.501 6.628 1.00 0.70 C ATOM 536 C LYS A 50 0.661 -4.339 5.098 1.00 0.60 C ATOM 537 O LYS A 50 -0.036 -3.581 4.418 1.00 0.74 O ATOM 538 CB LYS A 50 -0.800 -4.124 7.349 1.00 0.98 C ATOM 539 CG LYS A 50 -1.916 -3.530 6.522 1.00 1.44 C ATOM 540 CD LYS A 50 -2.639 -4.517 5.616 1.00 1.95 C ATOM 541 CE LYS A 50 -3.771 -3.811 4.868 1.00 2.92 C ATOM 542 NZ LYS A 50 -4.596 -4.753 4.074 1.00 3.63 N ATOM 0 H LYS A 50 2.079 -4.669 8.012 1.00 0.55 H new ATOM 0 HA LYS A 50 0.525 -5.588 6.699 1.00 0.70 H new ATOM 0 HB2 LYS A 50 -1.184 -5.026 7.826 1.00 0.98 H new ATOM 0 HB3 LYS A 50 -0.565 -3.418 8.145 1.00 0.98 H new ATOM 0 HG2 LYS A 50 -2.644 -3.076 7.194 1.00 1.44 H new ATOM 0 HG3 LYS A 50 -1.506 -2.729 5.907 1.00 1.44 H new ATOM 0 HD2 LYS A 50 -1.937 -4.951 4.904 1.00 1.95 H new ATOM 0 HD3 LYS A 50 -3.041 -5.339 6.208 1.00 1.95 H new ATOM 0 HE2 LYS A 50 -4.407 -3.290 5.584 1.00 2.92 H new ATOM 0 HE3 LYS A 50 -3.349 -3.054 4.206 1.00 2.92 H new ATOM 0 HZ1 LYS A 50 -5.511 -4.312 3.853 1.00 3.63 H new ATOM 0 HZ2 LYS A 50 -4.102 -4.987 3.189 1.00 3.63 H new ATOM 0 HZ3 LYS A 50 -4.754 -5.623 4.622 1.00 3.63 H new ATOM 556 N VAL A 51 1.691 -4.946 4.600 1.00 0.64 N ATOM 557 CA VAL A 51 1.872 -5.027 3.193 1.00 0.54 C ATOM 558 C VAL A 51 0.918 -6.117 2.702 1.00 0.72 C ATOM 559 O VAL A 51 1.086 -7.275 3.064 1.00 1.07 O ATOM 560 CB VAL A 51 3.328 -5.482 2.868 1.00 0.78 C ATOM 561 CG1 VAL A 51 3.611 -5.498 1.377 1.00 1.52 C ATOM 562 CG2 VAL A 51 4.340 -4.639 3.604 1.00 1.44 C ATOM 0 H VAL A 51 2.421 -5.394 5.154 1.00 0.64 H new ATOM 0 HA VAL A 51 1.686 -4.061 2.723 1.00 0.54 H new ATOM 0 HB VAL A 51 3.421 -6.510 3.218 1.00 0.78 H new ATOM 0 HG11 VAL A 51 4.638 -5.822 1.205 1.00 1.52 H new ATOM 0 HG12 VAL A 51 2.926 -6.187 0.884 1.00 1.52 H new ATOM 0 HG13 VAL A 51 3.473 -4.496 0.970 1.00 1.52 H new ATOM 0 HG21 VAL A 51 5.346 -4.980 3.358 1.00 1.44 H new ATOM 0 HG22 VAL A 51 4.228 -3.596 3.309 1.00 1.44 H new ATOM 0 HG23 VAL A 51 4.179 -4.732 4.678 1.00 1.44 H new ATOM 572 N ARG A 52 -0.073 -5.746 1.924 1.00 0.93 N ATOM 573 CA ARG A 52 -1.000 -6.695 1.356 1.00 1.36 C ATOM 574 C ARG A 52 -1.824 -5.956 0.326 1.00 1.77 C ATOM 575 O ARG A 52 -1.944 -4.722 0.412 1.00 2.15 O ATOM 576 CB ARG A 52 -1.919 -7.286 2.452 1.00 1.98 C ATOM 577 CG ARG A 52 -2.692 -8.544 2.029 1.00 2.57 C ATOM 578 CD ARG A 52 -1.728 -9.710 1.763 1.00 3.14 C ATOM 579 NE ARG A 52 -2.405 -10.939 1.327 1.00 3.81 N ATOM 580 CZ ARG A 52 -1.803 -12.139 1.227 1.00 4.54 C ATOM 581 NH1 ARG A 52 -0.599 -12.326 1.761 1.00 4.84 N ATOM 582 NH2 ARG A 52 -2.455 -13.172 0.671 1.00 5.32 N ATOM 0 H ARG A 52 -0.258 -4.776 1.667 1.00 0.93 H new ATOM 0 HA ARG A 52 -0.461 -7.525 0.899 1.00 1.36 H new ATOM 0 HB2 ARG A 52 -1.313 -7.525 3.326 1.00 1.98 H new ATOM 0 HB3 ARG A 52 -2.634 -6.522 2.759 1.00 1.98 H new ATOM 0 HG2 ARG A 52 -3.400 -8.822 2.810 1.00 2.57 H new ATOM 0 HG3 ARG A 52 -3.274 -8.335 1.131 1.00 2.57 H new ATOM 0 HD2 ARG A 52 -1.009 -9.410 1.001 1.00 3.14 H new ATOM 0 HD3 ARG A 52 -1.162 -9.918 2.671 1.00 3.14 H new ATOM 0 HE ARG A 52 -3.394 -10.879 1.085 1.00 3.81 H new ATOM 0 HH11 ARG A 52 -0.132 -11.560 2.246 1.00 4.84 H new ATOM 0 HH12 ARG A 52 -0.143 -13.235 1.685 1.00 4.84 H new ATOM 0 HH21 ARG A 52 -3.406 -13.048 0.324 1.00 5.32 H new ATOM 0 HH22 ARG A 52 -1.999 -14.081 0.595 1.00 5.32 H new ATOM 920 N TYR A 74 4.280 -7.520 7.827 1.00 2.52 N ATOM 921 CA TYR A 74 5.148 -6.306 7.886 1.00 1.62 C ATOM 922 C TYR A 74 6.653 -6.618 7.862 1.00 1.55 C ATOM 923 O TYR A 74 7.093 -7.662 8.350 1.00 2.04 O ATOM 924 CB TYR A 74 4.837 -5.482 9.118 1.00 1.64 C ATOM 925 CG TYR A 74 5.163 -6.151 10.434 1.00 2.33 C ATOM 926 CD1 TYR A 74 4.395 -7.191 10.914 1.00 2.84 C ATOM 927 CD2 TYR A 74 6.210 -5.705 11.203 1.00 3.09 C ATOM 928 CE1 TYR A 74 4.671 -7.793 12.123 1.00 3.84 C ATOM 929 CE2 TYR A 74 6.506 -6.300 12.413 1.00 4.10 C ATOM 930 CZ TYR A 74 5.727 -7.337 12.873 1.00 4.41 C ATOM 931 OH TYR A 74 6.013 -7.921 14.087 1.00 5.54 O ATOM 0 HA TYR A 74 4.918 -5.743 6.981 1.00 1.62 H new ATOM 0 HB2 TYR A 74 5.389 -4.544 9.058 1.00 1.64 H new ATOM 0 HB3 TYR A 74 3.777 -5.229 9.109 1.00 1.64 H new ATOM 0 HD1 TYR A 74 3.558 -7.542 10.329 1.00 2.84 H new ATOM 0 HD2 TYR A 74 6.810 -4.877 10.856 1.00 3.09 H new ATOM 0 HE1 TYR A 74 4.064 -8.613 12.476 1.00 3.84 H new ATOM 0 HE2 TYR A 74 7.346 -5.953 12.997 1.00 4.10 H new ATOM 0 HH TYR A 74 6.791 -7.480 14.487 1.00 5.54 H new ATOM 941 N ILE A 75 7.430 -5.686 7.318 1.00 1.22 N ATOM 942 CA ILE A 75 8.861 -5.855 7.190 1.00 1.39 C ATOM 943 C ILE A 75 9.544 -4.489 6.931 1.00 0.98 C ATOM 944 O ILE A 75 8.954 -3.584 6.330 1.00 1.15 O ATOM 945 CB ILE A 75 9.199 -6.881 6.051 1.00 2.16 C ATOM 946 CG1 ILE A 75 10.719 -7.056 5.867 1.00 2.78 C ATOM 947 CG2 ILE A 75 8.517 -6.503 4.740 1.00 2.77 C ATOM 948 CD1 ILE A 75 11.103 -8.072 4.804 1.00 3.80 C ATOM 0 H ILE A 75 7.081 -4.798 6.957 1.00 1.22 H new ATOM 0 HA ILE A 75 9.249 -6.257 8.126 1.00 1.39 H new ATOM 0 HB ILE A 75 8.802 -7.847 6.362 1.00 2.16 H new ATOM 0 HG12 ILE A 75 11.156 -6.092 5.607 1.00 2.78 H new ATOM 0 HG13 ILE A 75 11.157 -7.358 6.818 1.00 2.78 H new ATOM 0 HG21 ILE A 75 8.772 -7.234 3.973 1.00 2.77 H new ATOM 0 HG22 ILE A 75 7.436 -6.489 4.883 1.00 2.77 H new ATOM 0 HG23 ILE A 75 8.854 -5.515 4.426 1.00 2.77 H new ATOM 0 HD11 ILE A 75 12.189 -8.136 4.737 1.00 3.80 H new ATOM 0 HD12 ILE A 75 10.698 -9.048 5.071 1.00 3.80 H new ATOM 0 HD13 ILE A 75 10.697 -7.762 3.841 1.00 3.80 H new ATOM 960 N ILE A 76 10.757 -4.335 7.433 1.00 0.97 N ATOM 961 CA ILE A 76 11.542 -3.131 7.250 1.00 0.87 C ATOM 962 C ILE A 76 12.656 -3.440 6.279 1.00 0.78 C ATOM 963 O ILE A 76 13.367 -4.425 6.441 1.00 1.17 O ATOM 964 CB ILE A 76 12.153 -2.550 8.603 1.00 1.64 C ATOM 965 CG1 ILE A 76 11.068 -2.019 9.572 1.00 2.14 C ATOM 966 CG2 ILE A 76 13.164 -1.440 8.326 1.00 1.87 C ATOM 967 CD1 ILE A 76 10.097 -3.053 10.080 1.00 2.42 C ATOM 0 H ILE A 76 11.228 -5.052 7.985 1.00 0.97 H new ATOM 0 HA ILE A 76 10.875 -2.358 6.868 1.00 0.87 H new ATOM 0 HB ILE A 76 12.655 -3.389 9.084 1.00 1.64 H new ATOM 0 HG12 ILE A 76 11.562 -1.558 10.427 1.00 2.14 H new ATOM 0 HG13 ILE A 76 10.506 -1.234 9.067 1.00 2.14 H new ATOM 0 HG21 ILE A 76 13.561 -1.066 9.270 1.00 1.87 H new ATOM 0 HG22 ILE A 76 13.980 -1.834 7.719 1.00 1.87 H new ATOM 0 HG23 ILE A 76 12.674 -0.627 7.791 1.00 1.87 H new ATOM 0 HD11 ILE A 76 9.379 -2.580 10.750 1.00 2.42 H new ATOM 0 HD12 ILE A 76 9.568 -3.500 9.238 1.00 2.42 H new ATOM 0 HD13 ILE A 76 10.641 -3.828 10.620 1.00 2.42 H new ATOM 979 N PHE A 77 12.801 -2.620 5.283 1.00 0.64 N ATOM 980 CA PHE A 77 13.802 -2.834 4.275 1.00 0.75 C ATOM 981 C PHE A 77 14.993 -1.906 4.458 1.00 0.68 C ATOM 982 O PHE A 77 14.840 -0.784 4.914 1.00 0.65 O ATOM 983 CB PHE A 77 13.210 -2.678 2.882 1.00 1.02 C ATOM 984 CG PHE A 77 12.287 -3.792 2.452 1.00 1.18 C ATOM 985 CD1 PHE A 77 12.807 -4.959 1.920 1.00 1.44 C ATOM 986 CD2 PHE A 77 10.916 -3.671 2.575 1.00 1.69 C ATOM 987 CE1 PHE A 77 11.982 -5.985 1.509 1.00 1.87 C ATOM 988 CE2 PHE A 77 10.086 -4.700 2.166 1.00 2.31 C ATOM 989 CZ PHE A 77 10.620 -5.857 1.633 1.00 2.30 C ATOM 0 H PHE A 77 12.232 -1.785 5.143 1.00 0.64 H new ATOM 0 HA PHE A 77 14.161 -3.857 4.386 1.00 0.75 H new ATOM 0 HB2 PHE A 77 12.663 -1.736 2.840 1.00 1.02 H new ATOM 0 HB3 PHE A 77 14.026 -2.605 2.163 1.00 1.02 H new ATOM 0 HD1 PHE A 77 13.877 -5.068 1.825 1.00 1.44 H new ATOM 0 HD2 PHE A 77 10.491 -2.770 2.992 1.00 1.69 H new ATOM 0 HE1 PHE A 77 12.406 -6.886 1.091 1.00 1.87 H new ATOM 0 HE2 PHE A 77 9.015 -4.598 2.264 1.00 2.31 H new ATOM 0 HZ PHE A 77 9.969 -6.658 1.315 1.00 2.30 H new ATOM 999 N ARG A 78 16.175 -2.400 4.078 1.00 0.76 N ATOM 1000 CA ARG A 78 17.440 -1.665 4.159 1.00 0.80 C ATOM 1001 C ARG A 78 17.447 -0.370 3.345 1.00 0.71 C ATOM 1002 O ARG A 78 18.358 0.432 3.484 1.00 1.01 O ATOM 1003 CB ARG A 78 18.614 -2.549 3.713 1.00 1.04 C ATOM 1004 CG ARG A 78 18.886 -3.765 4.607 1.00 1.36 C ATOM 1005 CD ARG A 78 19.235 -3.366 6.041 1.00 1.38 C ATOM 1006 NE ARG A 78 20.463 -2.534 6.125 1.00 2.06 N ATOM 1007 CZ ARG A 78 21.027 -2.082 7.284 1.00 2.69 C ATOM 1008 NH1 ARG A 78 20.483 -2.385 8.470 1.00 3.02 N ATOM 1009 NH2 ARG A 78 22.141 -1.350 7.243 1.00 3.45 N ATOM 0 H ARG A 78 16.281 -3.341 3.698 1.00 0.76 H new ATOM 0 HA ARG A 78 17.553 -1.390 5.208 1.00 0.80 H new ATOM 0 HB2 ARG A 78 18.421 -2.899 2.699 1.00 1.04 H new ATOM 0 HB3 ARG A 78 19.515 -1.937 3.673 1.00 1.04 H new ATOM 0 HG2 ARG A 78 18.008 -4.410 4.616 1.00 1.36 H new ATOM 0 HG3 ARG A 78 19.705 -4.347 4.185 1.00 1.36 H new ATOM 0 HD2 ARG A 78 18.399 -2.816 6.474 1.00 1.38 H new ATOM 0 HD3 ARG A 78 19.370 -4.266 6.641 1.00 1.38 H new ATOM 0 HE ARG A 78 20.920 -2.281 5.249 1.00 2.06 H new ATOM 0 HH11 ARG A 78 19.640 -2.958 8.513 1.00 3.02 H new ATOM 0 HH12 ARG A 78 20.912 -2.043 9.330 1.00 3.02 H new ATOM 0 HH21 ARG A 78 22.572 -1.127 6.346 1.00 3.45 H new ATOM 0 HH22 ARG A 78 22.562 -1.013 8.109 1.00 3.45 H new ATOM 1023 N GLY A 79 16.466 -0.196 2.460 1.00 0.66 N ATOM 1024 CA GLY A 79 16.355 1.041 1.698 1.00 0.72 C ATOM 1025 C GLY A 79 17.262 1.046 0.508 1.00 0.64 C ATOM 1026 O GLY A 79 16.817 1.157 -0.627 1.00 0.76 O ATOM 0 H GLY A 79 15.746 -0.889 2.256 1.00 0.66 H new ATOM 0 HA2 GLY A 79 15.324 1.174 1.369 1.00 0.72 H new ATOM 0 HA3 GLY A 79 16.596 1.887 2.342 1.00 0.72 H new ATOM 1030 N SER A 80 18.533 0.899 0.766 1.00 0.62 N ATOM 1031 CA SER A 80 19.540 0.811 -0.299 1.00 0.79 C ATOM 1032 C SER A 80 19.344 -0.487 -1.135 1.00 0.77 C ATOM 1033 O SER A 80 19.941 -0.658 -2.199 1.00 1.04 O ATOM 1034 CB SER A 80 20.954 0.874 0.295 1.00 0.94 C ATOM 1035 OG SER A 80 21.947 0.874 -0.723 1.00 1.64 O ATOM 0 H SER A 80 18.916 0.835 1.709 1.00 0.62 H new ATOM 0 HA SER A 80 19.413 1.663 -0.967 1.00 0.79 H new ATOM 0 HB2 SER A 80 21.055 1.773 0.903 1.00 0.94 H new ATOM 0 HB3 SER A 80 21.110 0.022 0.957 1.00 0.94 H new ATOM 0 HG SER A 80 21.581 0.470 -1.537 1.00 1.64 H new ATOM 1041 N ASP A 81 18.506 -1.375 -0.627 1.00 0.61 N ATOM 1042 CA ASP A 81 18.143 -2.620 -1.304 1.00 0.76 C ATOM 1043 C ASP A 81 16.823 -2.491 -2.032 1.00 0.58 C ATOM 1044 O ASP A 81 16.176 -3.492 -2.304 1.00 0.63 O ATOM 1045 CB ASP A 81 18.014 -3.800 -0.317 1.00 0.99 C ATOM 1046 CG ASP A 81 19.326 -4.424 0.129 1.00 1.58 C ATOM 1047 OD1 ASP A 81 19.882 -3.977 1.123 1.00 1.92 O ATOM 1048 OD2 ASP A 81 19.764 -5.430 -0.510 1.00 2.00 O ATOM 0 H ASP A 81 18.050 -1.255 0.278 1.00 0.61 H new ATOM 0 HA ASP A 81 18.949 -2.816 -2.011 1.00 0.76 H new ATOM 0 HB2 ASP A 81 17.476 -3.455 0.566 1.00 0.99 H new ATOM 0 HB3 ASP A 81 17.402 -4.574 -0.781 1.00 0.99 H new ATOM 1053 N ILE A 82 16.397 -1.290 -2.334 1.00 0.49 N ATOM 1054 CA ILE A 82 15.146 -1.144 -3.070 1.00 0.42 C ATOM 1055 C ILE A 82 15.427 -0.872 -4.544 1.00 0.38 C ATOM 1056 O ILE A 82 16.249 -0.026 -4.885 1.00 0.47 O ATOM 1057 CB ILE A 82 14.228 -0.016 -2.497 1.00 0.49 C ATOM 1058 CG1 ILE A 82 13.989 -0.193 -0.999 1.00 0.96 C ATOM 1059 CG2 ILE A 82 12.904 0.028 -3.239 1.00 0.89 C ATOM 1060 CD1 ILE A 82 13.420 -1.527 -0.627 1.00 1.70 C ATOM 0 H ILE A 82 16.872 -0.420 -2.096 1.00 0.49 H new ATOM 0 HA ILE A 82 14.610 -2.087 -2.958 1.00 0.42 H new ATOM 0 HB ILE A 82 14.745 0.932 -2.644 1.00 0.49 H new ATOM 0 HG12 ILE A 82 14.933 -0.052 -0.472 1.00 0.96 H new ATOM 0 HG13 ILE A 82 13.312 0.588 -0.655 1.00 0.96 H new ATOM 0 HG21 ILE A 82 12.281 0.820 -2.824 1.00 0.89 H new ATOM 0 HG22 ILE A 82 13.085 0.225 -4.296 1.00 0.89 H new ATOM 0 HG23 ILE A 82 12.394 -0.929 -3.131 1.00 0.89 H new ATOM 0 HD11 ILE A 82 13.279 -1.574 0.453 1.00 1.70 H new ATOM 0 HD12 ILE A 82 12.460 -1.664 -1.124 1.00 1.70 H new ATOM 0 HD13 ILE A 82 14.106 -2.315 -0.938 1.00 1.70 H new ATOM 1072 N LYS A 83 14.744 -1.595 -5.398 1.00 0.34 N ATOM 1073 CA LYS A 83 14.885 -1.444 -6.830 1.00 0.36 C ATOM 1074 C LYS A 83 13.959 -0.374 -7.368 1.00 0.38 C ATOM 1075 O LYS A 83 14.264 0.248 -8.379 1.00 0.58 O ATOM 1076 CB LYS A 83 14.604 -2.769 -7.549 1.00 0.50 C ATOM 1077 CG LYS A 83 15.665 -3.848 -7.367 1.00 0.86 C ATOM 1078 CD LYS A 83 16.956 -3.460 -8.069 1.00 0.97 C ATOM 1079 CE LYS A 83 18.017 -4.537 -7.938 1.00 1.01 C ATOM 1080 NZ LYS A 83 19.254 -4.189 -8.661 1.00 1.59 N ATOM 0 H LYS A 83 14.071 -2.309 -5.120 1.00 0.34 H new ATOM 0 HA LYS A 83 15.915 -1.142 -7.021 1.00 0.36 H new ATOM 0 HB2 LYS A 83 13.649 -3.159 -7.197 1.00 0.50 H new ATOM 0 HB3 LYS A 83 14.493 -2.568 -8.615 1.00 0.50 H new ATOM 0 HG2 LYS A 83 15.855 -4.001 -6.305 1.00 0.86 H new ATOM 0 HG3 LYS A 83 15.300 -4.794 -7.765 1.00 0.86 H new ATOM 0 HD2 LYS A 83 16.754 -3.276 -9.124 1.00 0.97 H new ATOM 0 HD3 LYS A 83 17.332 -2.527 -7.649 1.00 0.97 H new ATOM 0 HE2 LYS A 83 18.246 -4.693 -6.884 1.00 1.01 H new ATOM 0 HE3 LYS A 83 17.626 -5.479 -8.322 1.00 1.01 H new ATOM 0 HZ1 LYS A 83 19.951 -4.952 -8.544 1.00 1.59 H new ATOM 0 HZ2 LYS A 83 19.042 -4.065 -9.672 1.00 1.59 H new ATOM 0 HZ3 LYS A 83 19.643 -3.304 -8.278 1.00 1.59 H new ATOM 1094 N ASP A 84 12.826 -0.167 -6.696 1.00 0.34 N ATOM 1095 CA ASP A 84 11.830 0.820 -7.174 1.00 0.44 C ATOM 1096 C ASP A 84 10.784 1.146 -6.113 1.00 0.48 C ATOM 1097 O ASP A 84 10.276 0.244 -5.419 1.00 0.78 O ATOM 1098 CB ASP A 84 11.151 0.335 -8.479 1.00 0.77 C ATOM 1099 CG ASP A 84 10.098 1.301 -9.021 1.00 1.37 C ATOM 1100 OD1 ASP A 84 10.460 2.246 -9.774 1.00 1.49 O ATOM 1101 OD2 ASP A 84 8.892 1.110 -8.740 1.00 2.22 O ATOM 0 H ASP A 84 12.569 -0.653 -5.837 1.00 0.34 H new ATOM 0 HA ASP A 84 12.374 1.741 -7.385 1.00 0.44 H new ATOM 0 HB2 ASP A 84 11.916 0.181 -9.240 1.00 0.77 H new ATOM 0 HB3 ASP A 84 10.684 -0.633 -8.297 1.00 0.77 H new ATOM 1106 N LEU A 85 10.499 2.433 -5.966 1.00 0.48 N ATOM 1107 CA LEU A 85 9.474 2.906 -5.049 1.00 0.72 C ATOM 1108 C LEU A 85 8.432 3.710 -5.795 1.00 0.61 C ATOM 1109 O LEU A 85 8.649 4.879 -6.103 1.00 0.86 O ATOM 1110 CB LEU A 85 10.081 3.787 -3.941 1.00 1.47 C ATOM 1111 CG LEU A 85 10.999 3.101 -2.930 1.00 2.12 C ATOM 1112 CD1 LEU A 85 11.589 4.126 -1.961 1.00 2.79 C ATOM 1113 CD2 LEU A 85 10.225 2.048 -2.161 1.00 2.86 C ATOM 0 H LEU A 85 10.972 3.177 -6.479 1.00 0.48 H new ATOM 0 HA LEU A 85 9.012 2.030 -4.594 1.00 0.72 H new ATOM 0 HB2 LEU A 85 10.643 4.590 -4.418 1.00 1.47 H new ATOM 0 HB3 LEU A 85 9.262 4.253 -3.393 1.00 1.47 H new ATOM 0 HG LEU A 85 11.816 2.622 -3.470 1.00 2.12 H new ATOM 0 HD11 LEU A 85 12.240 3.620 -1.248 1.00 2.79 H new ATOM 0 HD12 LEU A 85 12.166 4.864 -2.519 1.00 2.79 H new ATOM 0 HD13 LEU A 85 10.782 4.626 -1.424 1.00 2.79 H new ATOM 0 HD21 LEU A 85 10.886 1.563 -1.442 1.00 2.86 H new ATOM 0 HD22 LEU A 85 9.397 2.519 -1.632 1.00 2.86 H new ATOM 0 HD23 LEU A 85 9.835 1.303 -2.855 1.00 2.86 H new ATOM 1125 N THR A 86 7.323 3.104 -6.089 1.00 0.61 N ATOM 1126 CA THR A 86 6.255 3.784 -6.774 1.00 0.83 C ATOM 1127 C THR A 86 5.062 4.006 -5.826 1.00 0.83 C ATOM 1128 O THR A 86 4.463 3.051 -5.318 1.00 0.91 O ATOM 1129 CB THR A 86 5.834 3.017 -8.062 1.00 1.18 C ATOM 1130 OG1 THR A 86 6.971 2.907 -8.950 1.00 1.88 O ATOM 1131 CG2 THR A 86 4.714 3.751 -8.794 1.00 1.64 C ATOM 0 H THR A 86 7.128 2.128 -5.864 1.00 0.61 H new ATOM 0 HA THR A 86 6.617 4.763 -7.089 1.00 0.83 H new ATOM 0 HB THR A 86 5.479 2.029 -7.769 1.00 1.18 H new ATOM 0 HG1 THR A 86 7.532 2.154 -8.671 1.00 1.88 H new ATOM 0 HG21 THR A 86 4.439 3.194 -9.690 1.00 1.64 H new ATOM 0 HG22 THR A 86 3.847 3.837 -8.139 1.00 1.64 H new ATOM 0 HG23 THR A 86 5.055 4.747 -9.076 1.00 1.64 H new ATOM 1139 N VAL A 87 4.756 5.274 -5.573 1.00 1.10 N ATOM 1140 CA VAL A 87 3.677 5.662 -4.665 1.00 1.29 C ATOM 1141 C VAL A 87 2.379 5.945 -5.430 1.00 1.44 C ATOM 1142 O VAL A 87 2.410 6.275 -6.617 1.00 1.74 O ATOM 1143 CB VAL A 87 4.056 6.918 -3.820 1.00 1.88 C ATOM 1144 CG1 VAL A 87 5.268 6.640 -2.947 1.00 2.70 C ATOM 1145 CG2 VAL A 87 4.325 8.135 -4.708 1.00 2.21 C ATOM 0 H VAL A 87 5.248 6.064 -5.991 1.00 1.10 H new ATOM 0 HA VAL A 87 3.521 4.819 -3.992 1.00 1.29 H new ATOM 0 HB VAL A 87 3.202 7.143 -3.181 1.00 1.88 H new ATOM 0 HG11 VAL A 87 5.512 7.531 -2.368 1.00 2.70 H new ATOM 0 HG12 VAL A 87 5.047 5.816 -2.269 1.00 2.70 H new ATOM 0 HG13 VAL A 87 6.117 6.373 -3.577 1.00 2.70 H new ATOM 0 HG21 VAL A 87 4.586 8.990 -4.084 1.00 2.21 H new ATOM 0 HG22 VAL A 87 5.150 7.915 -5.386 1.00 2.21 H new ATOM 0 HG23 VAL A 87 3.431 8.368 -5.287 1.00 2.21 H new