USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 251 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 1 ASP N :NH3+ -147:sc= 1.4 (180deg=1.02) USER MOD Set 1.2: A 5 GLN : amide:sc= 0.571 K(o=2,f=1) USER MOD Single : A 6 SER OG : rot 90:sc= -1.73 USER MOD Single : A 9 GLN : amide:sc= -1.65 K(o=-1.7,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.418 K(o=0.42,f=-5!) USER MOD Single : A 13 GLN : amide:sc= -0.0462 X(o=-0.046,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -1.4 K(o=-1.4,f=-3.1) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.101 USER MOD Single : A 24 LYS NZ :NH3+ 150:sc= -0.12 (180deg=-1.23!) USER MOD Single : A 30 MET CE :methyl -173:sc= 0 (180deg=-0.0632) USER MOD Single : A 33 ASN : amide:sc= -1.41 K(o=-1.4,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.211 -11.153 -2.371 1.00 0.71 N ATOM 2 CA ASP A 1 0.232 -10.976 -3.762 1.00 0.55 C ATOM 3 C ASP A 1 0.686 -9.532 -3.939 1.00 0.41 C ATOM 4 O ASP A 1 0.670 -8.800 -2.958 1.00 0.47 O ATOM 5 CB ASP A 1 -0.896 -11.360 -4.722 1.00 0.65 C ATOM 6 CG ASP A 1 -0.382 -11.879 -6.052 1.00 1.68 C ATOM 7 OD1 ASP A 1 0.672 -11.369 -6.479 1.00 2.91 O ATOM 8 OD2 ASP A 1 -1.044 -12.783 -6.596 1.00 2.59 O ATOM 0 H1 ASP A 1 0.004 -12.121 -2.059 1.00 0.71 H new ATOM 0 H2 ASP A 1 0.285 -10.473 -1.760 1.00 0.71 H new ATOM 0 H3 ASP A 1 -1.236 -10.990 -2.310 1.00 0.71 H new ATOM 0 HA ASP A 1 1.073 -11.630 -3.992 1.00 0.55 H new ATOM 0 HB2 ASP A 1 -1.520 -12.122 -4.256 1.00 0.65 H new ATOM 0 HB3 ASP A 1 -1.531 -10.491 -4.896 1.00 0.65 H new ATOM 13 N LEU A 2 1.031 -9.108 -5.152 1.00 0.47 N ATOM 14 CA LEU A 2 1.668 -7.821 -5.444 1.00 0.42 C ATOM 15 C LEU A 2 1.066 -6.651 -4.655 1.00 0.39 C ATOM 16 O LEU A 2 1.787 -5.846 -4.068 1.00 0.49 O ATOM 17 CB LEU A 2 1.665 -7.524 -6.952 1.00 0.43 C ATOM 18 CG LEU A 2 2.277 -8.610 -7.853 1.00 0.61 C ATOM 19 CD1 LEU A 2 2.326 -8.079 -9.296 1.00 1.53 C ATOM 20 CD2 LEU A 2 3.692 -9.007 -7.414 1.00 1.46 C ATOM 0 H LEU A 2 0.870 -9.668 -5.989 1.00 0.47 H new ATOM 0 HA LEU A 2 2.701 -7.918 -5.110 1.00 0.42 H new ATOM 0 HB2 LEU A 2 0.635 -7.356 -7.267 1.00 0.43 H new ATOM 0 HB3 LEU A 2 2.206 -6.593 -7.120 1.00 0.43 H new ATOM 0 HG LEU A 2 1.652 -9.500 -7.779 1.00 0.61 H new ATOM 0 HD11 LEU A 2 2.758 -8.838 -9.948 1.00 1.53 H new ATOM 0 HD12 LEU A 2 1.316 -7.844 -9.632 1.00 1.53 H new ATOM 0 HD13 LEU A 2 2.939 -7.178 -9.332 1.00 1.53 H new ATOM 0 HD21 LEU A 2 4.078 -9.776 -8.083 1.00 1.46 H new ATOM 0 HD22 LEU A 2 4.343 -8.134 -7.451 1.00 1.46 H new ATOM 0 HD23 LEU A 2 3.662 -9.394 -6.395 1.00 1.46 H new ATOM 32 N CYS A 3 -0.261 -6.565 -4.615 1.00 0.35 N ATOM 33 CA CYS A 3 -0.967 -5.540 -3.850 1.00 0.32 C ATOM 34 C CYS A 3 -0.621 -5.582 -2.358 1.00 0.32 C ATOM 35 O CYS A 3 -0.132 -4.611 -1.784 1.00 0.41 O ATOM 36 CB CYS A 3 -2.474 -5.712 -4.017 1.00 0.32 C ATOM 37 SG CYS A 3 -3.436 -4.565 -2.995 1.00 0.30 S ATOM 0 H CYS A 3 -0.879 -7.206 -5.113 1.00 0.35 H new ATOM 0 HA CYS A 3 -0.647 -4.574 -4.241 1.00 0.32 H new ATOM 0 HB2 CYS A 3 -2.737 -5.565 -5.064 1.00 0.32 H new ATOM 0 HB3 CYS A 3 -2.748 -6.735 -3.761 1.00 0.32 H new ATOM 42 N GLU A 4 -0.885 -6.728 -1.736 1.00 0.32 N ATOM 43 CA GLU A 4 -0.564 -6.972 -0.331 1.00 0.32 C ATOM 44 C GLU A 4 0.931 -6.746 -0.078 1.00 0.33 C ATOM 45 O GLU A 4 1.297 -5.982 0.818 1.00 0.34 O ATOM 46 CB GLU A 4 -1.124 -8.338 0.117 1.00 0.45 C ATOM 47 CG GLU A 4 -0.367 -9.039 1.274 1.00 0.42 C ATOM 48 CD GLU A 4 0.742 -10.009 0.828 1.00 1.90 C ATOM 49 OE1 GLU A 4 1.054 -10.025 -0.384 1.00 3.56 O ATOM 50 OE2 GLU A 4 1.237 -10.762 1.690 1.00 2.63 O ATOM 0 H GLU A 4 -1.332 -7.521 -2.196 1.00 0.32 H new ATOM 0 HA GLU A 4 -1.063 -6.246 0.312 1.00 0.32 H new ATOM 0 HB2 GLU A 4 -2.162 -8.201 0.420 1.00 0.45 H new ATOM 0 HB3 GLU A 4 -1.129 -9.006 -0.744 1.00 0.45 H new ATOM 0 HG2 GLU A 4 0.074 -8.276 1.915 1.00 0.42 H new ATOM 0 HG3 GLU A 4 -1.087 -9.588 1.881 1.00 0.42 H new ATOM 57 N GLN A 5 1.797 -7.327 -0.908 1.00 0.34 N ATOM 58 CA GLN A 5 3.214 -7.014 -0.911 1.00 0.32 C ATOM 59 C GLN A 5 3.454 -5.507 -0.923 1.00 0.29 C ATOM 60 O GLN A 5 4.297 -5.038 -0.175 1.00 0.39 O ATOM 61 CB GLN A 5 3.939 -7.705 -2.073 1.00 0.39 C ATOM 62 CG GLN A 5 4.429 -9.113 -1.697 1.00 1.75 C ATOM 63 CD GLN A 5 3.842 -10.221 -2.566 1.00 2.48 C ATOM 64 OE1 GLN A 5 4.263 -10.418 -3.701 1.00 3.06 O ATOM 65 NE2 GLN A 5 2.902 -10.993 -2.029 1.00 3.62 N ATOM 0 H GLN A 5 1.528 -8.029 -1.597 1.00 0.34 H new ATOM 0 HA GLN A 5 3.635 -7.404 0.016 1.00 0.32 H new ATOM 0 HB2 GLN A 5 3.268 -7.772 -2.929 1.00 0.39 H new ATOM 0 HB3 GLN A 5 4.789 -7.097 -2.382 1.00 0.39 H new ATOM 0 HG2 GLN A 5 5.516 -9.142 -1.773 1.00 1.75 H new ATOM 0 HG3 GLN A 5 4.177 -9.309 -0.655 1.00 1.75 H new ATOM 0 HE21 GLN A 5 2.569 -10.808 -1.083 1.00 3.62 H new ATOM 0 HE22 GLN A 5 2.514 -11.770 -2.563 1.00 3.62 H new ATOM 74 N SER A 6 2.724 -4.720 -1.708 1.00 0.25 N ATOM 75 CA SER A 6 2.827 -3.268 -1.625 1.00 0.28 C ATOM 76 C SER A 6 2.604 -2.716 -0.216 1.00 0.31 C ATOM 77 O SER A 6 3.305 -1.804 0.207 1.00 0.42 O ATOM 78 CB SER A 6 1.915 -2.599 -2.650 1.00 0.37 C ATOM 79 OG SER A 6 2.757 -1.988 -3.582 1.00 1.60 O ATOM 0 H SER A 6 2.060 -5.060 -2.403 1.00 0.25 H new ATOM 0 HA SER A 6 3.860 -3.018 -1.869 1.00 0.28 H new ATOM 0 HB2 SER A 6 1.268 -3.332 -3.132 1.00 0.37 H new ATOM 0 HB3 SER A 6 1.265 -1.865 -2.173 1.00 0.37 H new ATOM 0 HG SER A 6 2.960 -2.620 -4.303 1.00 1.60 H new ATOM 85 N ALA A 7 1.658 -3.268 0.533 1.00 0.29 N ATOM 86 CA ALA A 7 1.425 -2.832 1.904 1.00 0.38 C ATOM 87 C ALA A 7 2.581 -3.280 2.800 1.00 0.47 C ATOM 88 O ALA A 7 3.132 -2.497 3.570 1.00 0.61 O ATOM 89 CB ALA A 7 0.054 -3.319 2.405 1.00 0.39 C ATOM 0 H ALA A 7 1.041 -4.016 0.216 1.00 0.29 H new ATOM 0 HA ALA A 7 1.395 -1.743 1.939 1.00 0.38 H new ATOM 0 HB1 ALA A 7 -0.099 -2.982 3.430 1.00 0.39 H new ATOM 0 HB2 ALA A 7 -0.732 -2.912 1.768 1.00 0.39 H new ATOM 0 HB3 ALA A 7 0.020 -4.408 2.372 1.00 0.39 H new ATOM 95 N LEU A 8 2.949 -4.551 2.678 1.00 0.47 N ATOM 96 CA LEU A 8 3.878 -5.245 3.547 1.00 0.60 C ATOM 97 C LEU A 8 5.320 -4.749 3.329 1.00 0.53 C ATOM 98 O LEU A 8 6.042 -4.489 4.287 1.00 0.64 O ATOM 99 CB LEU A 8 3.650 -6.748 3.293 1.00 0.75 C ATOM 100 CG LEU A 8 4.852 -7.646 3.569 1.00 0.96 C ATOM 101 CD1 LEU A 8 5.217 -7.702 5.073 1.00 2.33 C ATOM 102 CD2 LEU A 8 4.574 -9.064 3.050 1.00 1.65 C ATOM 0 H LEU A 8 2.588 -5.148 1.934 1.00 0.47 H new ATOM 0 HA LEU A 8 3.706 -5.042 4.604 1.00 0.60 H new ATOM 0 HB2 LEU A 8 2.818 -7.082 3.913 1.00 0.75 H new ATOM 0 HB3 LEU A 8 3.348 -6.882 2.254 1.00 0.75 H new ATOM 0 HG LEU A 8 5.704 -7.215 3.044 1.00 0.96 H new ATOM 0 HD11 LEU A 8 6.079 -8.354 5.214 1.00 2.33 H new ATOM 0 HD12 LEU A 8 5.459 -6.700 5.426 1.00 2.33 H new ATOM 0 HD13 LEU A 8 4.371 -8.091 5.639 1.00 2.33 H new ATOM 0 HD21 LEU A 8 5.436 -9.700 3.250 1.00 1.65 H new ATOM 0 HD22 LEU A 8 3.698 -9.471 3.555 1.00 1.65 H new ATOM 0 HD23 LEU A 8 4.390 -9.029 1.976 1.00 1.65 H new ATOM 114 N GLN A 9 5.747 -4.624 2.069 1.00 0.42 N ATOM 115 CA GLN A 9 7.046 -4.089 1.673 1.00 0.42 C ATOM 116 C GLN A 9 6.998 -2.562 1.618 1.00 0.40 C ATOM 117 O GLN A 9 8.054 -1.935 1.558 1.00 0.47 O ATOM 118 CB GLN A 9 7.501 -4.635 0.305 1.00 0.44 C ATOM 119 CG GLN A 9 8.319 -5.938 0.363 1.00 0.61 C ATOM 120 CD GLN A 9 7.531 -7.190 -0.011 1.00 0.69 C ATOM 121 OE1 GLN A 9 8.050 -8.081 -0.673 1.00 1.58 O ATOM 122 NE2 GLN A 9 6.275 -7.280 0.402 1.00 0.84 N ATOM 0 H GLN A 9 5.175 -4.903 1.272 1.00 0.42 H new ATOM 0 HA GLN A 9 7.768 -4.410 2.424 1.00 0.42 H new ATOM 0 HB2 GLN A 9 6.619 -4.805 -0.313 1.00 0.44 H new ATOM 0 HB3 GLN A 9 8.098 -3.871 -0.194 1.00 0.44 H new ATOM 0 HG2 GLN A 9 9.174 -5.847 -0.307 1.00 0.61 H new ATOM 0 HG3 GLN A 9 8.716 -6.060 1.371 1.00 0.61 H new ATOM 0 HE21 GLN A 9 5.864 -6.526 0.952 1.00 0.84 H new ATOM 0 HE22 GLN A 9 5.720 -8.103 0.170 1.00 0.84 H new ATOM 131 N CYS A 10 5.797 -1.970 1.645 1.00 0.55 N ATOM 132 CA CYS A 10 5.600 -0.567 1.978 1.00 0.45 C ATOM 133 C CYS A 10 5.940 0.338 0.795 1.00 0.43 C ATOM 134 O CYS A 10 6.866 1.146 0.847 1.00 0.61 O ATOM 135 CB CYS A 10 6.375 -0.261 3.260 1.00 0.57 C ATOM 136 SG CYS A 10 5.935 1.237 4.127 1.00 1.18 S ATOM 0 H CYS A 10 4.930 -2.463 1.433 1.00 0.55 H new ATOM 0 HA CYS A 10 4.549 -0.359 2.178 1.00 0.45 H new ATOM 0 HB2 CYS A 10 6.246 -1.100 3.944 1.00 0.57 H new ATOM 0 HB3 CYS A 10 7.435 -0.212 3.013 1.00 0.57 H new ATOM 141 N ASN A 11 5.178 0.169 -0.295 1.00 0.79 N ATOM 142 CA ASN A 11 5.456 0.758 -1.594 1.00 0.78 C ATOM 143 C ASN A 11 4.247 1.560 -2.053 1.00 0.73 C ATOM 144 O ASN A 11 3.355 1.018 -2.697 1.00 0.63 O ATOM 145 CB ASN A 11 5.812 -0.349 -2.601 1.00 0.74 C ATOM 146 CG ASN A 11 6.303 0.211 -3.931 1.00 0.71 C ATOM 147 OD1 ASN A 11 5.841 -0.185 -4.991 1.00 1.00 O ATOM 148 ND2 ASN A 11 7.278 1.115 -3.905 1.00 2.05 N ATOM 0 H ASN A 11 4.330 -0.398 -0.287 1.00 0.79 H new ATOM 0 HA ASN A 11 6.308 1.434 -1.524 1.00 0.78 H new ATOM 0 HB2 ASN A 11 6.582 -0.991 -2.174 1.00 0.74 H new ATOM 0 HB3 ASN A 11 4.936 -0.974 -2.774 1.00 0.74 H new ATOM 0 HD21 ASN A 11 7.651 1.488 -4.778 1.00 2.05 H new ATOM 0 HD22 ASN A 11 7.653 1.435 -3.012 1.00 2.05 H new ATOM 155 N GLU A 12 4.233 2.856 -1.733 1.00 0.83 N ATOM 156 CA GLU A 12 3.252 3.820 -2.227 1.00 0.84 C ATOM 157 C GLU A 12 2.995 3.603 -3.735 1.00 0.70 C ATOM 158 O GLU A 12 1.854 3.618 -4.195 1.00 0.70 O ATOM 159 CB GLU A 12 3.734 5.238 -1.840 1.00 1.03 C ATOM 160 CG GLU A 12 3.447 6.356 -2.859 1.00 1.31 C ATOM 161 CD GLU A 12 4.329 6.276 -4.116 1.00 2.83 C ATOM 162 OE1 GLU A 12 5.414 5.653 -4.010 1.00 3.63 O ATOM 163 OE2 GLU A 12 3.843 6.788 -5.142 1.00 4.24 O ATOM 0 H GLU A 12 4.922 3.273 -1.107 1.00 0.83 H new ATOM 0 HA GLU A 12 2.275 3.681 -1.763 1.00 0.84 H new ATOM 0 HB2 GLU A 12 3.270 5.511 -0.892 1.00 1.03 H new ATOM 0 HB3 GLU A 12 4.810 5.199 -1.668 1.00 1.03 H new ATOM 0 HG2 GLU A 12 2.399 6.307 -3.155 1.00 1.31 H new ATOM 0 HG3 GLU A 12 3.598 7.323 -2.379 1.00 1.31 H new ATOM 170 N GLN A 13 4.061 3.361 -4.501 1.00 0.64 N ATOM 171 CA GLN A 13 3.980 3.213 -5.946 1.00 0.53 C ATOM 172 C GLN A 13 3.094 2.030 -6.286 1.00 0.44 C ATOM 173 O GLN A 13 2.117 2.134 -7.019 1.00 0.47 O ATOM 174 CB GLN A 13 5.397 3.029 -6.502 1.00 0.51 C ATOM 175 CG GLN A 13 5.499 2.144 -7.757 1.00 0.46 C ATOM 176 CD GLN A 13 6.703 2.525 -8.613 1.00 1.26 C ATOM 177 OE1 GLN A 13 7.641 1.751 -8.765 1.00 2.29 O ATOM 178 NE2 GLN A 13 6.675 3.722 -9.197 1.00 2.71 N ATOM 0 H GLN A 13 5.006 3.263 -4.130 1.00 0.64 H new ATOM 0 HA GLN A 13 3.540 4.102 -6.398 1.00 0.53 H new ATOM 0 HB2 GLN A 13 5.809 4.011 -6.735 1.00 0.51 H new ATOM 0 HB3 GLN A 13 6.023 2.598 -5.721 1.00 0.51 H new ATOM 0 HG2 GLN A 13 5.578 1.098 -7.461 1.00 0.46 H new ATOM 0 HG3 GLN A 13 4.587 2.240 -8.346 1.00 0.46 H new ATOM 0 HE21 GLN A 13 5.879 4.343 -9.050 1.00 2.71 H new ATOM 0 HE22 GLN A 13 7.449 4.018 -9.791 1.00 2.71 H new ATOM 187 N GLY A 14 3.483 0.875 -5.783 1.00 0.41 N ATOM 188 CA GLY A 14 2.812 -0.386 -6.000 1.00 0.40 C ATOM 189 C GLY A 14 1.393 -0.368 -5.419 1.00 0.25 C ATOM 190 O GLY A 14 0.474 -0.931 -6.005 1.00 0.24 O ATOM 0 H GLY A 14 4.308 0.789 -5.189 1.00 0.41 H new ATOM 0 HA2 GLY A 14 2.767 -0.598 -7.068 1.00 0.40 H new ATOM 0 HA3 GLY A 14 3.386 -1.190 -5.539 1.00 0.40 H new ATOM 194 N CYS A 15 1.156 0.353 -4.321 1.00 0.24 N ATOM 195 CA CYS A 15 -0.201 0.668 -3.874 1.00 0.25 C ATOM 196 C CYS A 15 -1.041 1.348 -4.977 1.00 0.28 C ATOM 197 O CYS A 15 -2.256 1.465 -4.858 1.00 0.31 O ATOM 198 CB CYS A 15 -0.184 1.564 -2.634 1.00 0.29 C ATOM 199 SG CYS A 15 0.318 0.852 -1.042 1.00 0.28 S ATOM 0 H CYS A 15 1.891 0.731 -3.723 1.00 0.24 H new ATOM 0 HA CYS A 15 -0.666 -0.287 -3.628 1.00 0.25 H new ATOM 0 HB2 CYS A 15 0.480 2.403 -2.843 1.00 0.29 H new ATOM 0 HB3 CYS A 15 -1.186 1.974 -2.510 1.00 0.29 H new ATOM 204 N HIS A 16 -0.411 1.862 -6.031 1.00 0.37 N ATOM 205 CA HIS A 16 -1.062 2.352 -7.248 1.00 0.40 C ATOM 206 C HIS A 16 -0.944 1.367 -8.413 1.00 0.38 C ATOM 207 O HIS A 16 -1.923 1.133 -9.116 1.00 0.41 O ATOM 208 CB HIS A 16 -0.485 3.717 -7.647 1.00 0.43 C ATOM 209 CG HIS A 16 -0.488 4.702 -6.511 1.00 0.55 C ATOM 210 ND1 HIS A 16 -1.248 4.580 -5.376 1.00 1.74 N ATOM 211 CD2 HIS A 16 0.124 5.925 -6.478 1.00 1.51 C ATOM 212 CE1 HIS A 16 -1.164 5.736 -4.710 1.00 1.30 C ATOM 213 NE2 HIS A 16 -0.348 6.593 -5.343 1.00 1.02 N ATOM 0 H HIS A 16 0.604 1.953 -6.064 1.00 0.37 H new ATOM 0 HA HIS A 16 -2.123 2.457 -7.023 1.00 0.40 H new ATOM 0 HB2 HIS A 16 0.536 3.585 -8.005 1.00 0.43 H new ATOM 0 HB3 HIS A 16 -1.064 4.123 -8.476 1.00 0.43 H new ATOM 0 HD2 HIS A 16 0.838 6.304 -7.194 1.00 1.51 H new ATOM 0 HE1 HIS A 16 -1.683 5.951 -3.787 1.00 1.30 H new ATOM 0 HE2 HIS A 16 -0.117 7.544 -5.054 1.00 1.02 H new ATOM 221 N ASN A 17 0.263 0.852 -8.654 1.00 0.40 N ATOM 222 CA ASN A 17 0.579 0.011 -9.806 1.00 0.44 C ATOM 223 C ASN A 17 0.029 -1.403 -9.622 1.00 0.36 C ATOM 224 O ASN A 17 -0.553 -1.977 -10.536 1.00 0.49 O ATOM 225 CB ASN A 17 2.104 -0.031 -10.029 1.00 0.57 C ATOM 226 CG ASN A 17 2.524 0.732 -11.280 1.00 0.45 C ATOM 227 OD1 ASN A 17 2.810 0.136 -12.312 1.00 1.12 O ATOM 228 ND2 ASN A 17 2.577 2.059 -11.199 1.00 1.61 N ATOM 0 H ASN A 17 1.062 1.012 -8.041 1.00 0.40 H new ATOM 0 HA ASN A 17 0.104 0.445 -10.686 1.00 0.44 H new ATOM 0 HB2 ASN A 17 2.608 0.393 -9.161 1.00 0.57 H new ATOM 0 HB3 ASN A 17 2.429 -1.068 -10.112 1.00 0.57 H new ATOM 0 HD21 ASN A 17 2.862 2.608 -12.010 1.00 1.61 H new ATOM 0 HD22 ASN A 17 2.333 2.527 -10.326 1.00 1.61 H new ATOM 235 N PHE A 18 0.274 -1.979 -8.445 1.00 0.24 N ATOM 236 CA PHE A 18 -0.055 -3.347 -8.090 1.00 0.26 C ATOM 237 C PHE A 18 -1.474 -3.417 -7.522 1.00 0.23 C ATOM 238 O PHE A 18 -2.273 -4.244 -7.956 1.00 0.29 O ATOM 239 CB PHE A 18 0.953 -3.882 -7.058 1.00 0.28 C ATOM 240 CG PHE A 18 2.439 -3.705 -7.346 1.00 0.34 C ATOM 241 CD1 PHE A 18 2.923 -3.453 -8.645 1.00 1.26 C ATOM 242 CD2 PHE A 18 3.353 -3.776 -6.278 1.00 1.57 C ATOM 243 CE1 PHE A 18 4.272 -3.103 -8.841 1.00 1.27 C ATOM 244 CE2 PHE A 18 4.703 -3.433 -6.471 1.00 1.66 C ATOM 245 CZ PHE A 18 5.154 -3.059 -7.747 1.00 0.65 C ATOM 0 H PHE A 18 0.728 -1.476 -7.683 1.00 0.24 H new ATOM 0 HA PHE A 18 -0.004 -3.965 -8.987 1.00 0.26 H new ATOM 0 HB2 PHE A 18 0.739 -3.402 -6.103 1.00 0.28 H new ATOM 0 HB3 PHE A 18 0.763 -4.948 -6.928 1.00 0.28 H new ATOM 0 HD1 PHE A 18 2.257 -3.529 -9.492 1.00 1.26 H new ATOM 0 HD2 PHE A 18 3.015 -4.096 -5.303 1.00 1.57 H new ATOM 0 HE1 PHE A 18 4.630 -2.868 -9.833 1.00 1.27 H new ATOM 0 HE2 PHE A 18 5.392 -3.457 -5.639 1.00 1.66 H new ATOM 0 HZ PHE A 18 6.176 -2.738 -7.888 1.00 0.65 H new ATOM 255 N CYS A 19 -1.787 -2.583 -6.523 1.00 0.17 N ATOM 256 CA CYS A 19 -3.117 -2.591 -5.921 1.00 0.17 C ATOM 257 C CYS A 19 -4.135 -1.953 -6.853 1.00 0.17 C ATOM 258 O CYS A 19 -3.869 -0.954 -7.520 1.00 0.20 O ATOM 259 CB CYS A 19 -3.173 -1.876 -4.572 1.00 0.20 C ATOM 260 SG CYS A 19 -2.455 -2.730 -3.152 1.00 0.26 S ATOM 0 H CYS A 19 -1.142 -1.903 -6.121 1.00 0.17 H new ATOM 0 HA CYS A 19 -3.358 -3.641 -5.754 1.00 0.17 H new ATOM 0 HB2 CYS A 19 -2.669 -0.915 -4.678 1.00 0.20 H new ATOM 0 HB3 CYS A 19 -4.218 -1.664 -4.345 1.00 0.20 H new ATOM 265 N SER A 20 -5.334 -2.528 -6.846 1.00 0.23 N ATOM 266 CA SER A 20 -6.497 -2.024 -7.548 1.00 0.29 C ATOM 267 C SER A 20 -6.919 -0.686 -6.924 1.00 0.29 C ATOM 268 O SER A 20 -6.517 -0.377 -5.802 1.00 0.26 O ATOM 269 CB SER A 20 -7.600 -3.092 -7.419 1.00 0.43 C ATOM 270 OG SER A 20 -7.010 -4.379 -7.291 1.00 1.68 O ATOM 0 H SER A 20 -5.523 -3.388 -6.331 1.00 0.23 H new ATOM 0 HA SER A 20 -6.293 -1.840 -8.603 1.00 0.29 H new ATOM 0 HB2 SER A 20 -8.225 -2.880 -6.551 1.00 0.43 H new ATOM 0 HB3 SER A 20 -8.250 -3.065 -8.294 1.00 0.43 H new ATOM 0 HG SER A 20 -7.715 -5.055 -7.207 1.00 1.68 H new ATOM 276 N PRO A 21 -7.745 0.125 -7.603 1.00 0.36 N ATOM 277 CA PRO A 21 -8.169 1.408 -7.061 1.00 0.39 C ATOM 278 C PRO A 21 -8.884 1.316 -5.706 1.00 0.36 C ATOM 279 O PRO A 21 -8.846 2.293 -4.964 1.00 0.35 O ATOM 280 CB PRO A 21 -9.011 2.075 -8.151 1.00 0.48 C ATOM 281 CG PRO A 21 -9.406 0.930 -9.088 1.00 0.49 C ATOM 282 CD PRO A 21 -8.238 -0.054 -8.961 1.00 0.40 C ATOM 0 HA PRO A 21 -7.297 2.016 -6.818 1.00 0.39 H new ATOM 0 HB2 PRO A 21 -9.890 2.564 -7.730 1.00 0.48 H new ATOM 0 HB3 PRO A 21 -8.442 2.841 -8.678 1.00 0.48 H new ATOM 0 HG2 PRO A 21 -10.350 0.474 -8.789 1.00 0.49 H new ATOM 0 HG3 PRO A 21 -9.530 1.276 -10.114 1.00 0.49 H new ATOM 0 HD2 PRO A 21 -8.565 -1.080 -9.131 1.00 0.40 H new ATOM 0 HD3 PRO A 21 -7.461 0.158 -9.695 1.00 0.40 H new ATOM 290 N GLU A 22 -9.509 0.180 -5.363 1.00 0.38 N ATOM 291 CA GLU A 22 -10.214 0.062 -4.080 1.00 0.38 C ATOM 292 C GLU A 22 -9.182 -0.146 -2.971 1.00 0.32 C ATOM 293 O GLU A 22 -9.258 0.468 -1.908 1.00 0.33 O ATOM 294 CB GLU A 22 -11.266 -1.067 -4.098 1.00 0.45 C ATOM 295 CG GLU A 22 -12.711 -0.537 -4.041 1.00 0.55 C ATOM 296 CD GLU A 22 -13.061 0.211 -2.762 1.00 2.18 C ATOM 297 OE1 GLU A 22 -13.287 -0.484 -1.750 1.00 3.14 O ATOM 298 OE2 GLU A 22 -13.118 1.457 -2.838 1.00 3.35 O ATOM 0 H GLU A 22 -9.541 -0.657 -5.946 1.00 0.38 H new ATOM 0 HA GLU A 22 -10.767 0.982 -3.893 1.00 0.38 H new ATOM 0 HB2 GLU A 22 -11.138 -1.663 -5.002 1.00 0.45 H new ATOM 0 HB3 GLU A 22 -11.094 -1.731 -3.251 1.00 0.45 H new ATOM 0 HG2 GLU A 22 -12.875 0.126 -4.891 1.00 0.55 H new ATOM 0 HG3 GLU A 22 -13.397 -1.376 -4.155 1.00 0.55 H new ATOM 305 N ASP A 23 -8.171 -0.973 -3.257 1.00 0.28 N ATOM 306 CA ASP A 23 -7.098 -1.217 -2.308 1.00 0.26 C ATOM 307 C ASP A 23 -6.186 0.004 -2.242 1.00 0.22 C ATOM 308 O ASP A 23 -5.595 0.241 -1.200 1.00 0.30 O ATOM 309 CB ASP A 23 -6.318 -2.493 -2.649 1.00 0.31 C ATOM 310 CG ASP A 23 -6.900 -3.714 -1.946 1.00 0.41 C ATOM 311 OD1 ASP A 23 -6.718 -3.812 -0.714 1.00 1.57 O ATOM 312 OD2 ASP A 23 -7.532 -4.509 -2.675 1.00 1.44 O ATOM 0 H ASP A 23 -8.080 -1.480 -4.137 1.00 0.28 H new ATOM 0 HA ASP A 23 -7.534 -1.379 -1.322 1.00 0.26 H new ATOM 0 HB2 ASP A 23 -6.334 -2.652 -3.727 1.00 0.31 H new ATOM 0 HB3 ASP A 23 -5.274 -2.370 -2.360 1.00 0.31 H new ATOM 317 N LYS A 24 -6.073 0.796 -3.315 1.00 0.23 N ATOM 318 CA LYS A 24 -5.215 1.978 -3.355 1.00 0.25 C ATOM 319 C LYS A 24 -5.226 2.817 -2.065 1.00 0.27 C ATOM 320 O LYS A 24 -4.185 2.892 -1.412 1.00 0.27 O ATOM 321 CB LYS A 24 -5.469 2.797 -4.633 1.00 0.29 C ATOM 322 CG LYS A 24 -4.687 4.120 -4.642 1.00 0.37 C ATOM 323 CD LYS A 24 -4.998 5.061 -5.818 1.00 0.62 C ATOM 324 CE LYS A 24 -4.373 4.676 -7.169 1.00 3.08 C ATOM 325 NZ LYS A 24 -5.023 3.510 -7.812 1.00 4.69 N ATOM 0 H LYS A 24 -6.580 0.630 -4.185 1.00 0.23 H new ATOM 0 HA LYS A 24 -4.188 1.615 -3.403 1.00 0.25 H new ATOM 0 HB2 LYS A 24 -5.187 2.205 -5.504 1.00 0.29 H new ATOM 0 HB3 LYS A 24 -6.535 3.007 -4.722 1.00 0.29 H new ATOM 0 HG2 LYS A 24 -4.891 4.649 -3.711 1.00 0.37 H new ATOM 0 HG3 LYS A 24 -3.621 3.893 -4.653 1.00 0.37 H new ATOM 0 HD2 LYS A 24 -6.080 5.112 -5.941 1.00 0.62 H new ATOM 0 HD3 LYS A 24 -4.660 6.063 -5.555 1.00 0.62 H new ATOM 0 HE2 LYS A 24 -4.430 5.531 -7.843 1.00 3.08 H new ATOM 0 HE3 LYS A 24 -3.316 4.456 -7.021 1.00 3.08 H new ATOM 0 HZ1 LYS A 24 -4.948 3.597 -8.846 1.00 4.69 H new ATOM 0 HZ2 LYS A 24 -4.552 2.636 -7.503 1.00 4.69 H new ATOM 0 HZ3 LYS A 24 -6.026 3.478 -7.539 1.00 4.69 H new ATOM 339 N PRO A 25 -6.329 3.491 -1.691 1.00 0.32 N ATOM 340 CA PRO A 25 -6.352 4.314 -0.493 1.00 0.40 C ATOM 341 C PRO A 25 -6.071 3.450 0.732 1.00 0.41 C ATOM 342 O PRO A 25 -5.271 3.830 1.584 1.00 0.47 O ATOM 343 CB PRO A 25 -7.744 4.949 -0.436 1.00 0.43 C ATOM 344 CG PRO A 25 -8.614 4.004 -1.264 1.00 0.37 C ATOM 345 CD PRO A 25 -7.642 3.458 -2.308 1.00 0.33 C ATOM 0 HA PRO A 25 -5.586 5.089 -0.511 1.00 0.40 H new ATOM 0 HB2 PRO A 25 -8.105 5.029 0.589 1.00 0.43 H new ATOM 0 HB3 PRO A 25 -7.741 5.956 -0.852 1.00 0.43 H new ATOM 0 HG2 PRO A 25 -9.037 3.207 -0.653 1.00 0.37 H new ATOM 0 HG3 PRO A 25 -9.450 4.528 -1.727 1.00 0.37 H new ATOM 0 HD2 PRO A 25 -7.911 2.442 -2.598 1.00 0.33 H new ATOM 0 HD3 PRO A 25 -7.662 4.064 -3.214 1.00 0.33 H new ATOM 353 N GLY A 26 -6.702 2.276 0.795 1.00 0.39 N ATOM 354 CA GLY A 26 -6.493 1.315 1.865 1.00 0.44 C ATOM 355 C GLY A 26 -5.010 0.994 2.076 1.00 0.42 C ATOM 356 O GLY A 26 -4.589 0.769 3.202 1.00 0.49 O ATOM 0 H GLY A 26 -7.377 1.968 0.095 1.00 0.39 H new ATOM 0 HA2 GLY A 26 -6.913 1.708 2.791 1.00 0.44 H new ATOM 0 HA3 GLY A 26 -7.032 0.396 1.636 1.00 0.44 H new ATOM 360 N CYS A 27 -4.239 0.927 0.992 1.00 0.34 N ATOM 361 CA CYS A 27 -2.857 0.477 0.954 1.00 0.31 C ATOM 362 C CYS A 27 -1.932 1.648 1.227 1.00 0.30 C ATOM 363 O CYS A 27 -1.146 1.628 2.166 1.00 0.38 O ATOM 364 CB CYS A 27 -2.587 -0.129 -0.428 1.00 0.28 C ATOM 365 SG CYS A 27 -0.928 -0.784 -0.720 1.00 0.27 S ATOM 0 H CYS A 27 -4.583 1.200 0.072 1.00 0.34 H new ATOM 0 HA CYS A 27 -2.676 -0.278 1.719 1.00 0.31 H new ATOM 0 HB2 CYS A 27 -3.304 -0.934 -0.592 1.00 0.28 H new ATOM 0 HB3 CYS A 27 -2.788 0.635 -1.179 1.00 0.28 H new ATOM 370 N LEU A 28 -2.022 2.677 0.382 1.00 0.29 N ATOM 371 CA LEU A 28 -1.173 3.862 0.470 1.00 0.28 C ATOM 372 C LEU A 28 -1.525 4.653 1.693 1.00 0.26 C ATOM 373 O LEU A 28 -0.645 4.985 2.464 1.00 0.28 O ATOM 374 CB LEU A 28 -1.234 4.720 -0.796 1.00 0.32 C ATOM 375 CG LEU A 28 -1.104 6.257 -0.617 1.00 0.31 C ATOM 376 CD1 LEU A 28 0.030 6.825 -1.479 1.00 0.36 C ATOM 377 CD2 LEU A 28 -2.454 6.946 -0.927 1.00 0.42 C ATOM 0 H LEU A 28 -2.691 2.710 -0.387 1.00 0.29 H new ATOM 0 HA LEU A 28 -0.139 3.527 0.556 1.00 0.28 H new ATOM 0 HB2 LEU A 28 -0.441 4.390 -1.467 1.00 0.32 H new ATOM 0 HB3 LEU A 28 -2.181 4.517 -1.297 1.00 0.32 H new ATOM 0 HG LEU A 28 -0.847 6.463 0.422 1.00 0.31 H new ATOM 0 HD11 LEU A 28 0.095 7.903 -1.331 1.00 0.36 H new ATOM 0 HD12 LEU A 28 0.973 6.362 -1.190 1.00 0.36 H new ATOM 0 HD13 LEU A 28 -0.171 6.615 -2.529 1.00 0.36 H new ATOM 0 HD21 LEU A 28 -2.351 8.023 -0.798 1.00 0.42 H new ATOM 0 HD22 LEU A 28 -2.745 6.730 -1.955 1.00 0.42 H new ATOM 0 HD23 LEU A 28 -3.219 6.571 -0.247 1.00 0.42 H new ATOM 389 N GLY A 29 -2.791 5.004 1.840 1.00 0.27 N ATOM 390 CA GLY A 29 -3.243 5.755 3.003 1.00 0.31 C ATOM 391 C GLY A 29 -2.762 5.076 4.288 1.00 0.32 C ATOM 392 O GLY A 29 -2.307 5.745 5.216 1.00 0.42 O ATOM 0 H GLY A 29 -3.526 4.782 1.169 1.00 0.27 H new ATOM 0 HA2 GLY A 29 -2.862 6.775 2.957 1.00 0.31 H new ATOM 0 HA3 GLY A 29 -4.331 5.821 3.003 1.00 0.31 H new ATOM 396 N MET A 30 -2.811 3.740 4.321 1.00 0.30 N ATOM 397 CA MET A 30 -2.267 2.966 5.426 1.00 0.31 C ATOM 398 C MET A 30 -0.743 3.106 5.506 1.00 0.30 C ATOM 399 O MET A 30 -0.227 3.495 6.547 1.00 0.32 O ATOM 400 CB MET A 30 -2.710 1.510 5.287 1.00 0.43 C ATOM 401 CG MET A 30 -2.143 0.601 6.376 1.00 1.98 C ATOM 402 SD MET A 30 -2.612 -1.147 6.235 1.00 3.22 S ATOM 403 CE MET A 30 -4.390 -1.067 6.619 1.00 2.85 C ATOM 0 H MET A 30 -3.228 3.173 3.583 1.00 0.30 H new ATOM 0 HA MET A 30 -2.657 3.354 6.367 1.00 0.31 H new ATOM 0 HB2 MET A 30 -3.799 1.464 5.315 1.00 0.43 H new ATOM 0 HB3 MET A 30 -2.400 1.134 4.312 1.00 0.43 H new ATOM 0 HG2 MET A 30 -1.055 0.673 6.359 1.00 1.98 H new ATOM 0 HG3 MET A 30 -2.471 0.973 7.347 1.00 1.98 H new ATOM 0 HE1 MET A 30 -4.792 -2.077 6.694 1.00 2.85 H new ATOM 0 HE2 MET A 30 -4.535 -0.548 7.566 1.00 2.85 H new ATOM 0 HE3 MET A 30 -4.909 -0.528 5.827 1.00 2.85 H new ATOM 413 N VAL A 31 -0.016 2.776 4.437 1.00 0.28 N ATOM 414 CA VAL A 31 1.443 2.866 4.374 1.00 0.33 C ATOM 415 C VAL A 31 1.927 4.249 4.833 1.00 0.32 C ATOM 416 O VAL A 31 2.905 4.357 5.569 1.00 0.41 O ATOM 417 CB VAL A 31 1.924 2.484 2.954 1.00 0.37 C ATOM 418 CG1 VAL A 31 3.278 3.098 2.581 1.00 0.57 C ATOM 419 CG2 VAL A 31 1.999 0.953 2.846 1.00 0.46 C ATOM 0 H VAL A 31 -0.434 2.432 3.573 1.00 0.28 H new ATOM 0 HA VAL A 31 1.890 2.153 5.067 1.00 0.33 H new ATOM 0 HB VAL A 31 1.199 2.891 2.249 1.00 0.37 H new ATOM 0 HG11 VAL A 31 3.553 2.788 1.573 1.00 0.57 H new ATOM 0 HG12 VAL A 31 3.208 4.185 2.620 1.00 0.57 H new ATOM 0 HG13 VAL A 31 4.038 2.758 3.285 1.00 0.57 H new ATOM 0 HG21 VAL A 31 2.337 0.675 1.848 1.00 0.46 H new ATOM 0 HG22 VAL A 31 2.701 0.570 3.587 1.00 0.46 H new ATOM 0 HG23 VAL A 31 1.012 0.527 3.027 1.00 0.46 H new ATOM 429 N TRP A 32 1.229 5.302 4.409 1.00 0.27 N ATOM 430 CA TRP A 32 1.551 6.684 4.733 1.00 0.31 C ATOM 431 C TRP A 32 1.397 6.940 6.231 1.00 0.34 C ATOM 432 O TRP A 32 1.973 7.903 6.728 1.00 0.39 O ATOM 433 CB TRP A 32 0.681 7.653 3.908 1.00 0.33 C ATOM 434 CG TRP A 32 1.215 8.135 2.586 1.00 0.35 C ATOM 435 CD1 TRP A 32 2.153 7.520 1.825 1.00 0.34 C ATOM 436 CD2 TRP A 32 0.696 9.220 1.754 1.00 0.39 C ATOM 437 NE1 TRP A 32 2.338 8.221 0.651 1.00 0.37 N ATOM 438 CE2 TRP A 32 1.445 9.265 0.540 1.00 0.39 C ATOM 439 CE3 TRP A 32 -0.365 10.143 1.882 1.00 0.46 C ATOM 440 CZ2 TRP A 32 1.183 10.199 -0.475 1.00 0.43 C ATOM 441 CZ3 TRP A 32 -0.664 11.058 0.855 1.00 0.50 C ATOM 442 CH2 TRP A 32 0.116 11.099 -0.315 1.00 0.48 C ATOM 0 H TRP A 32 0.404 5.211 3.816 1.00 0.27 H new ATOM 0 HA TRP A 32 2.594 6.864 4.471 1.00 0.31 H new ATOM 0 HB2 TRP A 32 -0.277 7.166 3.723 1.00 0.33 H new ATOM 0 HB3 TRP A 32 0.480 8.528 4.525 1.00 0.33 H new ATOM 0 HD1 TRP A 32 2.677 6.616 2.097 1.00 0.34 H new ATOM 0 HE1 TRP A 32 3.047 7.995 -0.047 1.00 0.37 H new ATOM 0 HE3 TRP A 32 -0.958 10.147 2.785 1.00 0.46 H new ATOM 0 HZ2 TRP A 32 1.793 10.225 -1.366 1.00 0.43 H new ATOM 0 HZ3 TRP A 32 -1.499 11.734 0.966 1.00 0.50 H new ATOM 0 HH2 TRP A 32 -0.105 11.820 -1.088 1.00 0.48 H new ATOM 453 N ASN A 33 0.646 6.105 6.958 1.00 0.35 N ATOM 454 CA ASN A 33 0.612 6.183 8.408 1.00 0.42 C ATOM 455 C ASN A 33 1.943 5.657 8.966 1.00 0.46 C ATOM 456 O ASN A 33 2.153 4.440 8.938 1.00 0.43 O ATOM 457 CB ASN A 33 -0.542 5.352 8.997 1.00 0.51 C ATOM 458 CG ASN A 33 -0.650 5.585 10.507 1.00 0.60 C ATOM 459 OD1 ASN A 33 0.055 6.445 11.044 1.00 1.13 O ATOM 460 ND2 ASN A 33 -1.511 4.796 11.170 1.00 1.24 N ATOM 0 H ASN A 33 0.058 5.372 6.560 1.00 0.35 H new ATOM 0 HA ASN A 33 0.456 7.225 8.689 1.00 0.42 H new ATOM 0 HB2 ASN A 33 -1.479 5.625 8.512 1.00 0.51 H new ATOM 0 HB3 ASN A 33 -0.376 4.294 8.797 1.00 0.51 H new ATOM 0 HD21 ASN A 33 -1.612 4.888 12.181 1.00 1.24 H new ATOM 0 HD22 ASN A 33 -2.064 4.105 10.663 1.00 1.24 H new ATOM 467 N PRO A 34 2.828 6.509 9.520 1.00 0.59 N ATOM 468 CA PRO A 34 4.096 6.048 10.070 1.00 0.66 C ATOM 469 C PRO A 34 3.881 5.021 11.189 1.00 0.71 C ATOM 470 O PRO A 34 4.716 4.150 11.395 1.00 1.47 O ATOM 471 CB PRO A 34 4.822 7.309 10.551 1.00 0.76 C ATOM 472 CG PRO A 34 3.681 8.275 10.865 1.00 0.77 C ATOM 473 CD PRO A 34 2.660 7.936 9.779 1.00 0.69 C ATOM 0 HA PRO A 34 4.696 5.523 9.326 1.00 0.66 H new ATOM 0 HB2 PRO A 34 5.434 7.110 11.431 1.00 0.76 H new ATOM 0 HB3 PRO A 34 5.487 7.707 9.784 1.00 0.76 H new ATOM 0 HG2 PRO A 34 3.278 8.117 11.865 1.00 0.77 H new ATOM 0 HG3 PRO A 34 4.002 9.315 10.811 1.00 0.77 H new ATOM 0 HD2 PRO A 34 1.646 8.158 10.110 1.00 0.69 H new ATOM 0 HD3 PRO A 34 2.836 8.522 8.877 1.00 0.69 H new ATOM 481 N GLU A 35 2.743 5.070 11.882 1.00 0.59 N ATOM 482 CA GLU A 35 2.366 4.068 12.868 1.00 0.57 C ATOM 483 C GLU A 35 2.178 2.664 12.267 1.00 0.50 C ATOM 484 O GLU A 35 2.418 1.685 12.971 1.00 0.66 O ATOM 485 CB GLU A 35 1.094 4.516 13.599 1.00 0.75 C ATOM 486 CG GLU A 35 1.397 5.444 14.792 1.00 1.85 C ATOM 487 CD GLU A 35 0.098 5.978 15.405 1.00 2.34 C ATOM 488 OE1 GLU A 35 -0.981 5.648 14.856 1.00 2.86 O ATOM 489 OE2 GLU A 35 0.210 6.705 16.415 1.00 3.42 O ATOM 0 H GLU A 35 2.054 5.814 11.771 1.00 0.59 H new ATOM 0 HA GLU A 35 3.192 3.987 13.574 1.00 0.57 H new ATOM 0 HB2 GLU A 35 0.438 5.032 12.898 1.00 0.75 H new ATOM 0 HB3 GLU A 35 0.554 3.638 13.953 1.00 0.75 H new ATOM 0 HG2 GLU A 35 1.965 4.901 15.547 1.00 1.85 H new ATOM 0 HG3 GLU A 35 2.019 6.276 14.463 1.00 1.85 H new ATOM 496 N LEU A 36 1.717 2.525 11.018 1.00 0.47 N ATOM 497 CA LEU A 36 1.386 1.205 10.466 1.00 0.69 C ATOM 498 C LEU A 36 2.603 0.587 9.785 1.00 0.84 C ATOM 499 O LEU A 36 2.979 -0.546 10.076 1.00 1.17 O ATOM 500 CB LEU A 36 0.208 1.307 9.489 1.00 0.80 C ATOM 501 CG LEU A 36 -1.194 1.293 10.141 1.00 0.98 C ATOM 502 CD1 LEU A 36 -1.868 -0.062 9.915 1.00 1.57 C ATOM 503 CD2 LEU A 36 -1.248 1.563 11.655 1.00 2.42 C ATOM 0 H LEU A 36 1.566 3.302 10.375 1.00 0.47 H new ATOM 0 HA LEU A 36 1.089 0.554 11.288 1.00 0.69 H new ATOM 0 HB2 LEU A 36 0.314 2.226 8.913 1.00 0.80 H new ATOM 0 HB3 LEU A 36 0.270 0.479 8.783 1.00 0.80 H new ATOM 0 HG LEU A 36 -1.704 2.122 9.651 1.00 0.98 H new ATOM 0 HD11 LEU A 36 -2.854 -0.060 10.379 1.00 1.57 H new ATOM 0 HD12 LEU A 36 -1.970 -0.243 8.845 1.00 1.57 H new ATOM 0 HD13 LEU A 36 -1.260 -0.850 10.360 1.00 1.57 H new ATOM 0 HD21 LEU A 36 -2.283 1.527 11.994 1.00 2.42 H new ATOM 0 HD22 LEU A 36 -0.667 0.805 12.181 1.00 2.42 H new ATOM 0 HD23 LEU A 36 -0.832 2.549 11.864 1.00 2.42 H new ATOM 515 N CYS A 37 3.206 1.357 8.880 1.00 0.76 N ATOM 516 CA CYS A 37 4.524 1.072 8.315 1.00 0.89 C ATOM 517 C CYS A 37 5.583 2.051 8.873 1.00 1.11 C ATOM 518 O CYS A 37 5.865 3.065 8.230 1.00 1.19 O ATOM 519 CB CYS A 37 4.455 1.151 6.791 1.00 0.74 C ATOM 520 SG CYS A 37 5.970 0.501 6.074 1.00 1.07 S ATOM 0 H CYS A 37 2.785 2.211 8.513 1.00 0.76 H new ATOM 0 HA CYS A 37 4.824 0.064 8.602 1.00 0.89 H new ATOM 0 HB2 CYS A 37 3.598 0.584 6.427 1.00 0.74 H new ATOM 0 HB3 CYS A 37 4.309 2.185 6.478 1.00 0.74 H new ATOM 525 N PRO A 38 6.143 1.791 10.068 1.00 1.52 N ATOM 526 CA PRO A 38 7.254 2.560 10.623 1.00 1.90 C ATOM 527 C PRO A 38 8.580 2.161 9.964 1.00 2.46 C ATOM 528 O PRO A 38 9.592 2.783 10.289 1.00 2.98 O ATOM 529 CB PRO A 38 7.266 2.220 12.118 1.00 2.26 C ATOM 530 CG PRO A 38 6.760 0.777 12.136 1.00 2.49 C ATOM 531 CD PRO A 38 5.724 0.764 11.010 1.00 1.91 C ATOM 0 HA PRO A 38 7.135 3.629 10.448 1.00 1.90 H new ATOM 0 HB2 PRO A 38 8.265 2.304 12.545 1.00 2.26 H new ATOM 0 HB3 PRO A 38 6.618 2.884 12.690 1.00 2.26 H new ATOM 0 HG2 PRO A 38 7.564 0.065 11.953 1.00 2.49 H new ATOM 0 HG3 PRO A 38 6.316 0.517 13.097 1.00 2.49 H new ATOM 0 HD2 PRO A 38 5.683 -0.213 10.529 1.00 1.91 H new ATOM 0 HD3 PRO A 38 4.726 0.972 11.396 1.00 1.91 H new TER 539 PRO A 38