USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=7 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 5 GLN :FLIP amide:sc= -0.0988 F(o=0.21,f=0.8) USER MOD Set 1.2: A 9 GLN :FLIP amide:sc= 0.902 F(o=0.21,f=0.8) USER MOD Single : A 1 ASP N :NH3+ 157:sc= 1.12 (180deg=0.181) USER MOD Single : A 6 SER OG : rot 52:sc= 0.627 USER MOD Single : A 11 ASN : amide:sc= 0.759 K(o=0.76,f=-3.8!) USER MOD Single : A 13 GLN : amide:sc= -0.121 K(o=-0.12,f=-1.9!) USER MOD Single : A 16 HIS : no HE2:sc= -2.09 K(o=-2.1,f=-5.2!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.295 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -132:sc= -0.0168 (180deg=-0.81) USER MOD Single : A 33 ASN : amide:sc= 0.555 K(o=0.56,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.614 -11.093 -3.028 1.00 0.62 N ATOM 2 CA ASP A 1 0.026 -10.946 -4.353 1.00 0.56 C ATOM 3 C ASP A 1 0.701 -9.591 -4.435 1.00 0.42 C ATOM 4 O ASP A 1 0.811 -8.962 -3.390 1.00 0.39 O ATOM 5 CB ASP A 1 -0.981 -11.097 -5.499 1.00 0.72 C ATOM 6 CG ASP A 1 -1.871 -12.313 -5.385 1.00 1.68 C ATOM 7 OD1 ASP A 1 -2.452 -12.426 -4.278 1.00 3.09 O ATOM 8 OD2 ASP A 1 -1.955 -13.064 -6.371 1.00 2.72 O ATOM 0 H1 ASP A 1 -1.376 -11.798 -3.087 1.00 0.62 H new ATOM 0 H2 ASP A 1 0.094 -11.406 -2.333 1.00 0.62 H new ATOM 0 H3 ASP A 1 -1.011 -10.179 -2.731 1.00 0.62 H new ATOM 0 HA ASP A 1 0.763 -11.742 -4.461 1.00 0.56 H new ATOM 0 HB2 ASP A 1 -1.606 -10.205 -5.538 1.00 0.72 H new ATOM 0 HB3 ASP A 1 -0.437 -11.146 -6.442 1.00 0.72 H new ATOM 13 N LEU A 2 1.090 -9.126 -5.632 1.00 0.49 N ATOM 14 CA LEU A 2 1.766 -7.846 -5.844 1.00 0.43 C ATOM 15 C LEU A 2 1.135 -6.721 -5.015 1.00 0.37 C ATOM 16 O LEU A 2 1.839 -5.903 -4.426 1.00 0.42 O ATOM 17 CB LEU A 2 1.734 -7.491 -7.337 1.00 0.43 C ATOM 18 CG LEU A 2 2.682 -8.254 -8.290 1.00 0.91 C ATOM 19 CD1 LEU A 2 4.083 -7.611 -8.371 1.00 2.74 C ATOM 20 CD2 LEU A 2 2.823 -9.757 -8.021 1.00 1.36 C ATOM 0 H LEU A 2 0.938 -9.645 -6.497 1.00 0.49 H new ATOM 0 HA LEU A 2 2.799 -7.950 -5.512 1.00 0.43 H new ATOM 0 HB2 LEU A 2 0.714 -7.639 -7.693 1.00 0.43 H new ATOM 0 HB3 LEU A 2 1.953 -6.427 -7.431 1.00 0.43 H new ATOM 0 HG LEU A 2 2.179 -8.163 -9.253 1.00 0.91 H new ATOM 0 HD11 LEU A 2 4.708 -8.186 -9.054 1.00 2.74 H new ATOM 0 HD12 LEU A 2 3.993 -6.588 -8.736 1.00 2.74 H new ATOM 0 HD13 LEU A 2 4.538 -7.604 -7.381 1.00 2.74 H new ATOM 0 HD21 LEU A 2 3.510 -10.194 -8.746 1.00 1.36 H new ATOM 0 HD22 LEU A 2 3.211 -9.912 -7.014 1.00 1.36 H new ATOM 0 HD23 LEU A 2 1.848 -10.236 -8.111 1.00 1.36 H new ATOM 32 N CYS A 3 -0.200 -6.696 -4.965 1.00 0.36 N ATOM 33 CA CYS A 3 -0.935 -5.765 -4.114 1.00 0.31 C ATOM 34 C CYS A 3 -0.508 -5.891 -2.658 1.00 0.36 C ATOM 35 O CYS A 3 0.181 -5.022 -2.151 1.00 0.44 O ATOM 36 CB CYS A 3 -2.445 -5.946 -4.239 1.00 0.34 C ATOM 37 SG CYS A 3 -3.388 -4.888 -3.115 1.00 0.38 S ATOM 0 H CYS A 3 -0.796 -7.318 -5.511 1.00 0.36 H new ATOM 0 HA CYS A 3 -0.689 -4.762 -4.462 1.00 0.31 H new ATOM 0 HB2 CYS A 3 -2.746 -5.733 -5.265 1.00 0.34 H new ATOM 0 HB3 CYS A 3 -2.697 -6.988 -4.043 1.00 0.34 H new ATOM 42 N GLU A 4 -0.886 -6.979 -1.984 1.00 0.35 N ATOM 43 CA GLU A 4 -0.470 -7.232 -0.607 1.00 0.38 C ATOM 44 C GLU A 4 1.030 -6.960 -0.417 1.00 0.38 C ATOM 45 O GLU A 4 1.419 -6.223 0.488 1.00 0.41 O ATOM 46 CB GLU A 4 -0.856 -8.657 -0.198 1.00 0.43 C ATOM 47 CG GLU A 4 -0.288 -8.989 1.189 1.00 0.44 C ATOM 48 CD GLU A 4 -0.892 -10.279 1.730 1.00 1.15 C ATOM 49 OE1 GLU A 4 -0.392 -11.342 1.329 1.00 1.87 O ATOM 50 OE2 GLU A 4 -1.874 -10.157 2.508 1.00 2.13 O ATOM 0 H GLU A 4 -1.486 -7.705 -2.376 1.00 0.35 H new ATOM 0 HA GLU A 4 -0.995 -6.540 0.052 1.00 0.38 H new ATOM 0 HB2 GLU A 4 -1.941 -8.757 -0.187 1.00 0.43 H new ATOM 0 HB3 GLU A 4 -0.478 -9.368 -0.932 1.00 0.43 H new ATOM 0 HG2 GLU A 4 0.796 -9.088 1.128 1.00 0.44 H new ATOM 0 HG3 GLU A 4 -0.495 -8.169 1.877 1.00 0.44 H new ATOM 57 N GLN A 5 1.870 -7.514 -1.297 1.00 0.38 N ATOM 58 CA GLN A 5 3.305 -7.287 -1.313 1.00 0.43 C ATOM 59 C GLN A 5 3.638 -5.801 -1.154 1.00 0.39 C ATOM 60 O GLN A 5 4.581 -5.465 -0.443 1.00 0.48 O ATOM 61 CB GLN A 5 3.899 -7.837 -2.621 1.00 0.53 C ATOM 62 CG GLN A 5 5.369 -8.237 -2.464 1.00 1.70 C ATOM 63 CD GLN A 5 5.558 -9.547 -1.696 1.00 2.44 C ATOM 64 OE1 GLN A 5 6.792 -9.867 -1.324 1.00 3.25 O flip ATOM 65 NE2 GLN A 5 4.607 -10.278 -1.436 1.00 3.74 N flip ATOM 0 H GLN A 5 1.556 -8.147 -2.033 1.00 0.38 H new ATOM 0 HA GLN A 5 3.747 -7.813 -0.467 1.00 0.43 H new ATOM 0 HB2 GLN A 5 3.321 -8.702 -2.945 1.00 0.53 H new ATOM 0 HB3 GLN A 5 3.811 -7.083 -3.404 1.00 0.53 H new ATOM 0 HG2 GLN A 5 5.820 -8.334 -3.452 1.00 1.70 H new ATOM 0 HG3 GLN A 5 5.903 -7.440 -1.947 1.00 1.70 H new ATOM 0 HE21 GLN A 5 3.666 -10.015 -1.730 1.00 3.74 H new ATOM 0 HE22 GLN A 5 4.757 -11.148 -0.926 1.00 3.74 H new ATOM 74 N SER A 6 2.866 -4.915 -1.787 1.00 0.33 N ATOM 75 CA SER A 6 2.961 -3.467 -1.621 1.00 0.32 C ATOM 76 C SER A 6 2.979 -3.049 -0.158 1.00 0.56 C ATOM 77 O SER A 6 3.866 -2.310 0.279 1.00 0.88 O ATOM 78 CB SER A 6 1.817 -2.753 -2.366 1.00 0.56 C ATOM 79 OG SER A 6 2.044 -1.377 -2.328 1.00 1.92 O ATOM 0 H SER A 6 2.139 -5.194 -2.446 1.00 0.33 H new ATOM 0 HA SER A 6 3.913 -3.164 -2.057 1.00 0.32 H new ATOM 0 HB2 SER A 6 1.766 -3.098 -3.399 1.00 0.56 H new ATOM 0 HB3 SER A 6 0.859 -2.990 -1.903 1.00 0.56 H new ATOM 0 HG SER A 6 2.954 -1.187 -2.639 1.00 1.92 H new ATOM 85 N ALA A 7 2.009 -3.539 0.585 1.00 0.48 N ATOM 86 CA ALA A 7 1.855 -3.201 1.994 1.00 0.59 C ATOM 87 C ALA A 7 2.967 -3.890 2.770 1.00 0.68 C ATOM 88 O ALA A 7 3.585 -3.299 3.651 1.00 0.84 O ATOM 89 CB ALA A 7 0.458 -3.593 2.504 1.00 0.56 C ATOM 0 H ALA A 7 1.302 -4.184 0.233 1.00 0.48 H new ATOM 0 HA ALA A 7 1.937 -2.124 2.137 1.00 0.59 H new ATOM 0 HB1 ALA A 7 0.369 -3.330 3.558 1.00 0.56 H new ATOM 0 HB2 ALA A 7 -0.301 -3.060 1.931 1.00 0.56 H new ATOM 0 HB3 ALA A 7 0.315 -4.667 2.384 1.00 0.56 H new ATOM 95 N LEU A 8 3.247 -5.135 2.385 1.00 0.64 N ATOM 96 CA LEU A 8 4.216 -5.979 3.054 1.00 0.78 C ATOM 97 C LEU A 8 5.606 -5.338 3.001 1.00 0.71 C ATOM 98 O LEU A 8 6.310 -5.304 4.003 1.00 0.88 O ATOM 99 CB LEU A 8 4.207 -7.376 2.402 1.00 0.91 C ATOM 100 CG LEU A 8 4.151 -8.576 3.353 1.00 0.92 C ATOM 101 CD1 LEU A 8 4.541 -9.847 2.584 1.00 2.25 C ATOM 102 CD2 LEU A 8 5.005 -8.453 4.621 1.00 1.50 C ATOM 0 H LEU A 8 2.797 -5.585 1.588 1.00 0.64 H new ATOM 0 HA LEU A 8 3.950 -6.088 4.105 1.00 0.78 H new ATOM 0 HB2 LEU A 8 3.350 -7.433 1.730 1.00 0.91 H new ATOM 0 HB3 LEU A 8 5.102 -7.471 1.786 1.00 0.91 H new ATOM 0 HG LEU A 8 3.122 -8.620 3.711 1.00 0.92 H new ATOM 0 HD11 LEU A 8 4.503 -10.705 3.256 1.00 2.25 H new ATOM 0 HD12 LEU A 8 3.845 -10.001 1.759 1.00 2.25 H new ATOM 0 HD13 LEU A 8 5.552 -9.739 2.191 1.00 2.25 H new ATOM 0 HD21 LEU A 8 4.893 -9.354 5.224 1.00 1.50 H new ATOM 0 HD22 LEU A 8 6.052 -8.329 4.344 1.00 1.50 H new ATOM 0 HD23 LEU A 8 4.677 -7.588 5.198 1.00 1.50 H new ATOM 114 N GLN A 9 6.014 -4.858 1.821 1.00 0.54 N ATOM 115 CA GLN A 9 7.303 -4.233 1.586 1.00 0.53 C ATOM 116 C GLN A 9 7.264 -2.729 1.848 1.00 0.53 C ATOM 117 O GLN A 9 8.325 -2.114 1.883 1.00 0.73 O ATOM 118 CB GLN A 9 7.818 -4.524 0.157 1.00 0.54 C ATOM 119 CG GLN A 9 8.790 -5.717 0.123 1.00 0.85 C ATOM 120 CD GLN A 9 8.130 -7.042 -0.226 1.00 0.91 C ATOM 121 OE1 GLN A 9 7.293 -7.542 0.675 1.00 1.76 O flip ATOM 122 NE2 GLN A 9 8.387 -7.617 -1.284 1.00 1.00 N flip ATOM 0 H GLN A 9 5.433 -4.899 0.984 1.00 0.54 H new ATOM 0 HA GLN A 9 8.002 -4.674 2.297 1.00 0.53 H new ATOM 0 HB2 GLN A 9 6.971 -4.728 -0.498 1.00 0.54 H new ATOM 0 HB3 GLN A 9 8.318 -3.638 -0.235 1.00 0.54 H new ATOM 0 HG2 GLN A 9 9.576 -5.512 -0.604 1.00 0.85 H new ATOM 0 HG3 GLN A 9 9.272 -5.808 1.096 1.00 0.85 H new ATOM 0 HE21 GLN A 9 9.037 -7.196 -1.948 1.00 1.00 H new ATOM 0 HE22 GLN A 9 7.950 -8.514 -1.496 1.00 1.00 H new ATOM 131 N CYS A 10 6.082 -2.121 1.991 1.00 0.49 N ATOM 132 CA CYS A 10 5.961 -0.669 2.041 1.00 0.55 C ATOM 133 C CYS A 10 6.343 -0.073 0.680 1.00 0.65 C ATOM 134 O CYS A 10 6.845 1.047 0.581 1.00 0.69 O ATOM 135 CB CYS A 10 6.803 -0.081 3.187 1.00 0.66 C ATOM 136 SG CYS A 10 6.037 1.294 4.072 1.00 1.21 S ATOM 0 H CYS A 10 5.195 -2.618 2.074 1.00 0.49 H new ATOM 0 HA CYS A 10 4.925 -0.403 2.249 1.00 0.55 H new ATOM 0 HB2 CYS A 10 7.022 -0.875 3.901 1.00 0.66 H new ATOM 0 HB3 CYS A 10 7.757 0.255 2.781 1.00 0.66 H new ATOM 141 N ASN A 11 6.018 -0.785 -0.405 1.00 0.79 N ATOM 142 CA ASN A 11 6.123 -0.227 -1.744 1.00 0.68 C ATOM 143 C ASN A 11 4.898 0.621 -2.063 1.00 0.65 C ATOM 144 O ASN A 11 4.043 0.219 -2.845 1.00 0.68 O ATOM 145 CB ASN A 11 6.348 -1.304 -2.817 1.00 0.67 C ATOM 146 CG ASN A 11 6.597 -0.627 -4.164 1.00 0.52 C ATOM 147 OD1 ASN A 11 5.835 -0.817 -5.107 1.00 1.31 O ATOM 148 ND2 ASN A 11 7.637 0.194 -4.274 1.00 1.56 N ATOM 0 H ASN A 11 5.681 -1.747 -0.375 1.00 0.79 H new ATOM 0 HA ASN A 11 7.006 0.412 -1.760 1.00 0.68 H new ATOM 0 HB2 ASN A 11 7.199 -1.930 -2.548 1.00 0.67 H new ATOM 0 HB3 ASN A 11 5.479 -1.958 -2.881 1.00 0.67 H new ATOM 0 HD21 ASN A 11 7.813 0.679 -5.154 1.00 1.56 H new ATOM 0 HD22 ASN A 11 8.259 0.339 -3.479 1.00 1.56 H new ATOM 155 N GLU A 12 4.895 1.835 -1.499 1.00 0.65 N ATOM 156 CA GLU A 12 3.947 2.928 -1.731 1.00 0.65 C ATOM 157 C GLU A 12 3.512 3.015 -3.205 1.00 0.47 C ATOM 158 O GLU A 12 2.363 3.320 -3.502 1.00 0.48 O ATOM 159 CB GLU A 12 4.580 4.250 -1.246 1.00 0.77 C ATOM 160 CG GLU A 12 3.539 5.330 -0.902 1.00 1.52 C ATOM 161 CD GLU A 12 4.183 6.575 -0.305 1.00 2.55 C ATOM 162 OE1 GLU A 12 4.919 6.414 0.690 1.00 4.03 O ATOM 163 OE2 GLU A 12 3.883 7.675 -0.821 1.00 2.98 O ATOM 0 H GLU A 12 5.608 2.097 -0.819 1.00 0.65 H new ATOM 0 HA GLU A 12 3.038 2.732 -1.162 1.00 0.65 H new ATOM 0 HB2 GLU A 12 5.192 4.051 -0.366 1.00 0.77 H new ATOM 0 HB3 GLU A 12 5.247 4.631 -2.019 1.00 0.77 H new ATOM 0 HG2 GLU A 12 2.989 5.603 -1.803 1.00 1.52 H new ATOM 0 HG3 GLU A 12 2.814 4.923 -0.197 1.00 1.52 H new ATOM 170 N GLN A 13 4.421 2.734 -4.141 1.00 0.40 N ATOM 171 CA GLN A 13 4.121 2.742 -5.566 1.00 0.38 C ATOM 172 C GLN A 13 3.074 1.692 -5.881 1.00 0.35 C ATOM 173 O GLN A 13 2.035 1.981 -6.467 1.00 0.36 O ATOM 174 CB GLN A 13 5.423 2.485 -6.329 1.00 0.43 C ATOM 175 CG GLN A 13 5.251 1.729 -7.658 1.00 0.50 C ATOM 176 CD GLN A 13 6.442 1.934 -8.589 1.00 1.07 C ATOM 177 OE1 GLN A 13 7.194 2.896 -8.453 1.00 2.18 O ATOM 178 NE2 GLN A 13 6.628 1.042 -9.555 1.00 2.09 N ATOM 0 H GLN A 13 5.389 2.494 -3.926 1.00 0.40 H new ATOM 0 HA GLN A 13 3.714 3.706 -5.869 1.00 0.38 H new ATOM 0 HB2 GLN A 13 5.905 3.442 -6.531 1.00 0.43 H new ATOM 0 HB3 GLN A 13 6.098 1.917 -5.688 1.00 0.43 H new ATOM 0 HG2 GLN A 13 5.127 0.665 -7.457 1.00 0.50 H new ATOM 0 HG3 GLN A 13 4.341 2.068 -8.153 1.00 0.50 H new ATOM 0 HE21 GLN A 13 5.991 0.251 -9.649 1.00 2.09 H new ATOM 0 HE22 GLN A 13 7.408 1.148 -10.203 1.00 2.09 H new ATOM 187 N GLY A 14 3.408 0.458 -5.532 1.00 0.35 N ATOM 188 CA GLY A 14 2.605 -0.741 -5.658 1.00 0.36 C ATOM 189 C GLY A 14 1.157 -0.500 -5.219 1.00 0.31 C ATOM 190 O GLY A 14 0.227 -1.013 -5.837 1.00 0.32 O ATOM 0 H GLY A 14 4.320 0.258 -5.122 1.00 0.35 H new ATOM 0 HA2 GLY A 14 2.620 -1.082 -6.693 1.00 0.36 H new ATOM 0 HA3 GLY A 14 3.041 -1.537 -5.054 1.00 0.36 H new ATOM 194 N CYS A 15 0.957 0.295 -4.172 1.00 0.30 N ATOM 195 CA CYS A 15 -0.381 0.652 -3.725 1.00 0.29 C ATOM 196 C CYS A 15 -1.227 1.264 -4.851 1.00 0.32 C ATOM 197 O CYS A 15 -2.447 1.150 -4.838 1.00 0.38 O ATOM 198 CB CYS A 15 -0.322 1.619 -2.542 1.00 0.32 C ATOM 199 SG CYS A 15 0.350 0.988 -0.984 1.00 0.33 S ATOM 0 H CYS A 15 1.709 0.704 -3.617 1.00 0.30 H new ATOM 0 HA CYS A 15 -0.861 -0.275 -3.410 1.00 0.29 H new ATOM 0 HB2 CYS A 15 0.274 2.481 -2.841 1.00 0.32 H new ATOM 0 HB3 CYS A 15 -1.333 1.980 -2.351 1.00 0.32 H new ATOM 204 N HIS A 16 -0.604 1.933 -5.819 1.00 0.31 N ATOM 205 CA HIS A 16 -1.264 2.427 -7.022 1.00 0.30 C ATOM 206 C HIS A 16 -1.045 1.478 -8.201 1.00 0.24 C ATOM 207 O HIS A 16 -1.936 1.289 -9.023 1.00 0.28 O ATOM 208 CB HIS A 16 -0.723 3.817 -7.374 1.00 0.32 C ATOM 209 CG HIS A 16 -0.948 4.848 -6.301 1.00 0.32 C ATOM 210 ND1 HIS A 16 -1.773 5.945 -6.409 1.00 0.66 N ATOM 211 CD2 HIS A 16 -0.380 4.872 -5.055 1.00 0.93 C ATOM 212 CE1 HIS A 16 -1.707 6.614 -5.247 1.00 0.47 C ATOM 213 NE2 HIS A 16 -0.895 5.986 -4.387 1.00 0.76 N ATOM 0 H HIS A 16 0.392 2.150 -5.787 1.00 0.31 H new ATOM 0 HA HIS A 16 -2.334 2.486 -6.824 1.00 0.30 H new ATOM 0 HB2 HIS A 16 0.346 3.741 -7.572 1.00 0.32 H new ATOM 0 HB3 HIS A 16 -1.195 4.157 -8.296 1.00 0.32 H new ATOM 0 HD1 HIS A 16 -2.332 6.202 -7.223 1.00 0.66 H new ATOM 0 HD2 HIS A 16 0.333 4.162 -4.662 1.00 0.93 H new ATOM 0 HE1 HIS A 16 -2.236 7.532 -5.035 1.00 0.47 H new ATOM 221 N ASN A 17 0.171 0.943 -8.321 1.00 0.20 N ATOM 222 CA ASN A 17 0.611 0.188 -9.491 1.00 0.24 C ATOM 223 C ASN A 17 -0.017 -1.204 -9.537 1.00 0.25 C ATOM 224 O ASN A 17 -0.449 -1.668 -10.588 1.00 0.31 O ATOM 225 CB ASN A 17 2.141 0.064 -9.466 1.00 0.43 C ATOM 226 CG ASN A 17 2.748 0.412 -10.813 1.00 0.44 C ATOM 227 OD1 ASN A 17 3.106 -0.465 -11.592 1.00 1.39 O ATOM 228 ND2 ASN A 17 2.896 1.706 -11.080 1.00 1.30 N ATOM 0 H ASN A 17 0.886 1.024 -7.598 1.00 0.20 H new ATOM 0 HA ASN A 17 0.289 0.726 -10.383 1.00 0.24 H new ATOM 0 HB2 ASN A 17 2.548 0.724 -8.700 1.00 0.43 H new ATOM 0 HB3 ASN A 17 2.420 -0.953 -9.191 1.00 0.43 H new ATOM 0 HD21 ASN A 17 3.321 2.000 -11.960 1.00 1.30 H new ATOM 0 HD22 ASN A 17 2.585 2.405 -10.405 1.00 1.30 H new ATOM 235 N PHE A 18 0.006 -1.886 -8.393 1.00 0.31 N ATOM 236 CA PHE A 18 -0.403 -3.264 -8.205 1.00 0.38 C ATOM 237 C PHE A 18 -1.786 -3.338 -7.562 1.00 0.35 C ATOM 238 O PHE A 18 -2.653 -4.051 -8.057 1.00 0.42 O ATOM 239 CB PHE A 18 0.612 -3.981 -7.311 1.00 0.41 C ATOM 240 CG PHE A 18 2.083 -3.828 -7.666 1.00 0.42 C ATOM 241 CD1 PHE A 18 2.511 -3.798 -9.007 1.00 2.25 C ATOM 242 CD2 PHE A 18 3.038 -3.786 -6.633 1.00 1.98 C ATOM 243 CE1 PHE A 18 3.876 -3.641 -9.307 1.00 2.29 C ATOM 244 CE2 PHE A 18 4.399 -3.600 -6.930 1.00 1.96 C ATOM 245 CZ PHE A 18 4.818 -3.523 -8.269 1.00 0.55 C ATOM 0 H PHE A 18 0.331 -1.460 -7.525 1.00 0.31 H new ATOM 0 HA PHE A 18 -0.447 -3.748 -9.181 1.00 0.38 H new ATOM 0 HB2 PHE A 18 0.472 -3.626 -6.290 1.00 0.41 H new ATOM 0 HB3 PHE A 18 0.373 -5.044 -7.314 1.00 0.41 H new ATOM 0 HD1 PHE A 18 1.791 -3.896 -9.806 1.00 2.25 H new ATOM 0 HD2 PHE A 18 2.723 -3.897 -5.606 1.00 1.98 H new ATOM 0 HE1 PHE A 18 4.202 -3.611 -10.336 1.00 2.29 H new ATOM 0 HE2 PHE A 18 5.121 -3.516 -6.131 1.00 1.96 H new ATOM 0 HZ PHE A 18 5.862 -3.373 -8.501 1.00 0.55 H new ATOM 255 N CYS A 19 -1.994 -2.657 -6.431 1.00 0.30 N ATOM 256 CA CYS A 19 -3.317 -2.656 -5.821 1.00 0.30 C ATOM 257 C CYS A 19 -4.284 -1.898 -6.723 1.00 0.27 C ATOM 258 O CYS A 19 -3.888 -0.996 -7.463 1.00 0.24 O ATOM 259 CB CYS A 19 -3.301 -2.063 -4.414 1.00 0.32 C ATOM 260 SG CYS A 19 -2.467 -3.021 -3.138 1.00 0.28 S ATOM 0 H CYS A 19 -1.285 -2.117 -5.936 1.00 0.30 H new ATOM 0 HA CYS A 19 -3.649 -3.689 -5.717 1.00 0.30 H new ATOM 0 HB2 CYS A 19 -2.829 -1.082 -4.464 1.00 0.32 H new ATOM 0 HB3 CYS A 19 -4.333 -1.905 -4.100 1.00 0.32 H new ATOM 265 N SER A 20 -5.561 -2.280 -6.669 1.00 0.35 N ATOM 266 CA SER A 20 -6.606 -1.608 -7.418 1.00 0.34 C ATOM 267 C SER A 20 -6.809 -0.201 -6.853 1.00 0.33 C ATOM 268 O SER A 20 -6.369 0.072 -5.734 1.00 0.38 O ATOM 269 CB SER A 20 -7.889 -2.456 -7.324 1.00 0.56 C ATOM 270 OG SER A 20 -8.657 -2.065 -6.197 1.00 2.71 O ATOM 0 H SER A 20 -5.892 -3.062 -6.104 1.00 0.35 H new ATOM 0 HA SER A 20 -6.334 -1.504 -8.468 1.00 0.34 H new ATOM 0 HB2 SER A 20 -8.479 -2.337 -8.233 1.00 0.56 H new ATOM 0 HB3 SER A 20 -7.630 -3.512 -7.247 1.00 0.56 H new ATOM 0 HG SER A 20 -9.470 -2.610 -6.150 1.00 2.71 H new ATOM 276 N PRO A 21 -7.526 0.689 -7.562 1.00 0.37 N ATOM 277 CA PRO A 21 -7.872 1.985 -6.997 1.00 0.41 C ATOM 278 C PRO A 21 -8.670 1.876 -5.690 1.00 0.40 C ATOM 279 O PRO A 21 -8.664 2.827 -4.910 1.00 0.40 O ATOM 280 CB PRO A 21 -8.629 2.744 -8.087 1.00 0.49 C ATOM 281 CG PRO A 21 -9.039 1.692 -9.116 1.00 0.54 C ATOM 282 CD PRO A 21 -8.043 0.549 -8.923 1.00 0.40 C ATOM 0 HA PRO A 21 -6.970 2.524 -6.707 1.00 0.41 H new ATOM 0 HB2 PRO A 21 -9.502 3.251 -7.676 1.00 0.49 H new ATOM 0 HB3 PRO A 21 -7.999 3.510 -8.540 1.00 0.49 H new ATOM 0 HG2 PRO A 21 -10.063 1.356 -8.952 1.00 0.54 H new ATOM 0 HG3 PRO A 21 -8.992 2.091 -10.129 1.00 0.54 H new ATOM 0 HD2 PRO A 21 -8.528 -0.418 -9.058 1.00 0.40 H new ATOM 0 HD3 PRO A 21 -7.237 0.607 -9.654 1.00 0.40 H new ATOM 290 N GLU A 22 -9.347 0.745 -5.438 1.00 0.41 N ATOM 291 CA GLU A 22 -10.151 0.589 -4.221 1.00 0.44 C ATOM 292 C GLU A 22 -9.216 0.258 -3.065 1.00 0.35 C ATOM 293 O GLU A 22 -9.368 0.764 -1.954 1.00 0.35 O ATOM 294 CB GLU A 22 -11.251 -0.489 -4.359 1.00 0.53 C ATOM 295 CG GLU A 22 -12.675 0.097 -4.374 1.00 0.66 C ATOM 296 CD GLU A 22 -13.061 0.905 -3.145 1.00 2.21 C ATOM 297 OE1 GLU A 22 -13.060 0.300 -2.054 1.00 3.01 O ATOM 298 OE2 GLU A 22 -13.369 2.104 -3.333 1.00 3.54 O ATOM 0 H GLU A 22 -9.353 -0.067 -6.056 1.00 0.41 H new ATOM 0 HA GLU A 22 -10.674 1.527 -4.035 1.00 0.44 H new ATOM 0 HB2 GLU A 22 -11.087 -1.051 -5.278 1.00 0.53 H new ATOM 0 HB3 GLU A 22 -11.164 -1.195 -3.533 1.00 0.53 H new ATOM 0 HG2 GLU A 22 -12.779 0.733 -5.253 1.00 0.66 H new ATOM 0 HG3 GLU A 22 -13.385 -0.722 -4.487 1.00 0.66 H new ATOM 305 N ASP A 23 -8.221 -0.588 -3.338 1.00 0.32 N ATOM 306 CA ASP A 23 -7.268 -0.954 -2.301 1.00 0.30 C ATOM 307 C ASP A 23 -6.272 0.177 -2.092 1.00 0.28 C ATOM 308 O ASP A 23 -5.755 0.337 -0.994 1.00 0.28 O ATOM 309 CB ASP A 23 -6.588 -2.298 -2.591 1.00 0.32 C ATOM 310 CG ASP A 23 -7.348 -3.453 -1.944 1.00 0.43 C ATOM 311 OD1 ASP A 23 -7.211 -3.605 -0.708 1.00 1.81 O ATOM 312 OD2 ASP A 23 -8.047 -4.158 -2.699 1.00 1.89 O ATOM 0 H ASP A 23 -8.060 -1.021 -4.247 1.00 0.32 H new ATOM 0 HA ASP A 23 -7.810 -1.099 -1.366 1.00 0.30 H new ATOM 0 HB2 ASP A 23 -6.531 -2.455 -3.668 1.00 0.32 H new ATOM 0 HB3 ASP A 23 -5.564 -2.278 -2.217 1.00 0.32 H new ATOM 317 N LYS A 24 -6.026 0.988 -3.123 1.00 0.30 N ATOM 318 CA LYS A 24 -5.089 2.101 -3.106 1.00 0.26 C ATOM 319 C LYS A 24 -5.101 2.898 -1.791 1.00 0.26 C ATOM 320 O LYS A 24 -4.054 2.964 -1.150 1.00 0.26 O ATOM 321 CB LYS A 24 -5.299 2.968 -4.354 1.00 0.30 C ATOM 322 CG LYS A 24 -4.280 4.106 -4.526 1.00 0.48 C ATOM 323 CD LYS A 24 -4.994 5.448 -4.780 1.00 0.89 C ATOM 324 CE LYS A 24 -5.262 6.207 -3.471 1.00 2.37 C ATOM 325 NZ LYS A 24 -6.098 7.407 -3.684 1.00 2.76 N ATOM 0 H LYS A 24 -6.494 0.879 -4.023 1.00 0.30 H new ATOM 0 HA LYS A 24 -4.079 1.693 -3.144 1.00 0.26 H new ATOM 0 HB2 LYS A 24 -5.260 2.328 -5.235 1.00 0.30 H new ATOM 0 HB3 LYS A 24 -6.300 3.398 -4.317 1.00 0.30 H new ATOM 0 HG2 LYS A 24 -3.660 4.183 -3.633 1.00 0.48 H new ATOM 0 HG3 LYS A 24 -3.614 3.880 -5.359 1.00 0.48 H new ATOM 0 HD2 LYS A 24 -4.384 6.065 -5.440 1.00 0.89 H new ATOM 0 HD3 LYS A 24 -5.937 5.266 -5.295 1.00 0.89 H new ATOM 0 HE2 LYS A 24 -5.756 5.543 -2.762 1.00 2.37 H new ATOM 0 HE3 LYS A 24 -4.313 6.502 -3.023 1.00 2.37 H new ATOM 0 HZ1 LYS A 24 -6.253 7.888 -2.775 1.00 2.76 H new ATOM 0 HZ2 LYS A 24 -5.616 8.054 -4.340 1.00 2.76 H new ATOM 0 HZ3 LYS A 24 -7.014 7.125 -4.087 1.00 2.76 H new ATOM 339 N PRO A 25 -6.222 3.506 -1.350 1.00 0.29 N ATOM 340 CA PRO A 25 -6.278 4.205 -0.071 1.00 0.33 C ATOM 341 C PRO A 25 -6.013 3.236 1.084 1.00 0.31 C ATOM 342 O PRO A 25 -5.217 3.523 1.969 1.00 0.33 O ATOM 343 CB PRO A 25 -7.671 4.841 0.002 1.00 0.37 C ATOM 344 CG PRO A 25 -8.525 3.991 -0.936 1.00 0.34 C ATOM 345 CD PRO A 25 -7.526 3.538 -1.997 1.00 0.33 C ATOM 0 HA PRO A 25 -5.510 4.974 0.011 1.00 0.33 H new ATOM 0 HB2 PRO A 25 -8.062 4.826 1.019 1.00 0.37 H new ATOM 0 HB3 PRO A 25 -7.649 5.884 -0.315 1.00 0.37 H new ATOM 0 HG2 PRO A 25 -8.973 3.144 -0.417 1.00 0.34 H new ATOM 0 HG3 PRO A 25 -9.342 4.567 -1.371 1.00 0.34 H new ATOM 0 HD2 PRO A 25 -7.791 2.554 -2.385 1.00 0.33 H new ATOM 0 HD3 PRO A 25 -7.522 4.224 -2.844 1.00 0.33 H new ATOM 353 N GLY A 26 -6.659 2.073 1.062 1.00 0.31 N ATOM 354 CA GLY A 26 -6.394 1.019 2.036 1.00 0.33 C ATOM 355 C GLY A 26 -4.899 0.764 2.211 1.00 0.31 C ATOM 356 O GLY A 26 -4.432 0.470 3.301 1.00 0.35 O ATOM 0 H GLY A 26 -7.375 1.836 0.375 1.00 0.31 H new ATOM 0 HA2 GLY A 26 -6.829 1.295 2.996 1.00 0.33 H new ATOM 0 HA3 GLY A 26 -6.884 0.099 1.717 1.00 0.33 H new ATOM 360 N CYS A 27 -4.147 0.776 1.120 1.00 0.27 N ATOM 361 CA CYS A 27 -2.764 0.353 1.120 1.00 0.27 C ATOM 362 C CYS A 27 -1.898 1.555 1.458 1.00 0.27 C ATOM 363 O CYS A 27 -1.229 1.596 2.481 1.00 0.33 O ATOM 364 CB CYS A 27 -2.445 -0.216 -0.264 1.00 0.27 C ATOM 365 SG CYS A 27 -0.742 -0.745 -0.585 1.00 0.30 S ATOM 0 H CYS A 27 -4.486 1.082 0.208 1.00 0.27 H new ATOM 0 HA CYS A 27 -2.570 -0.421 1.862 1.00 0.27 H new ATOM 0 HB2 CYS A 27 -3.099 -1.071 -0.434 1.00 0.27 H new ATOM 0 HB3 CYS A 27 -2.707 0.539 -1.005 1.00 0.27 H new ATOM 370 N LEU A 28 -1.928 2.551 0.565 1.00 0.23 N ATOM 371 CA LEU A 28 -1.117 3.755 0.670 1.00 0.23 C ATOM 372 C LEU A 28 -1.616 4.572 1.822 1.00 0.23 C ATOM 373 O LEU A 28 -0.836 4.958 2.667 1.00 0.30 O ATOM 374 CB LEU A 28 -1.101 4.567 -0.626 1.00 0.24 C ATOM 375 CG LEU A 28 -1.014 6.114 -0.504 1.00 0.26 C ATOM 376 CD1 LEU A 28 0.188 6.658 -1.281 1.00 0.34 C ATOM 377 CD2 LEU A 28 -2.287 6.786 -1.038 1.00 0.32 C ATOM 0 H LEU A 28 -2.527 2.537 -0.260 1.00 0.23 H new ATOM 0 HA LEU A 28 -0.082 3.462 0.847 1.00 0.23 H new ATOM 0 HB2 LEU A 28 -0.255 4.229 -1.224 1.00 0.24 H new ATOM 0 HB3 LEU A 28 -2.004 4.324 -1.186 1.00 0.24 H new ATOM 0 HG LEU A 28 -0.900 6.344 0.555 1.00 0.26 H new ATOM 0 HD11 LEU A 28 0.226 7.743 -1.180 1.00 0.34 H new ATOM 0 HD12 LEU A 28 1.105 6.224 -0.883 1.00 0.34 H new ATOM 0 HD13 LEU A 28 0.089 6.395 -2.334 1.00 0.34 H new ATOM 0 HD21 LEU A 28 -2.196 7.868 -0.939 1.00 0.32 H new ATOM 0 HD22 LEU A 28 -2.422 6.528 -2.088 1.00 0.32 H new ATOM 0 HD23 LEU A 28 -3.148 6.440 -0.466 1.00 0.32 H new ATOM 389 N GLY A 29 -2.900 4.883 1.835 1.00 0.21 N ATOM 390 CA GLY A 29 -3.504 5.641 2.923 1.00 0.29 C ATOM 391 C GLY A 29 -3.108 5.057 4.285 1.00 0.35 C ATOM 392 O GLY A 29 -2.822 5.810 5.214 1.00 0.45 O ATOM 0 H GLY A 29 -3.553 4.620 1.097 1.00 0.21 H new ATOM 0 HA2 GLY A 29 -3.189 6.683 2.864 1.00 0.29 H new ATOM 0 HA3 GLY A 29 -4.589 5.630 2.820 1.00 0.29 H new ATOM 396 N MET A 30 -3.032 3.725 4.401 1.00 0.33 N ATOM 397 CA MET A 30 -2.476 3.092 5.595 1.00 0.40 C ATOM 398 C MET A 30 -0.961 3.312 5.701 1.00 0.44 C ATOM 399 O MET A 30 -0.504 3.814 6.721 1.00 0.55 O ATOM 400 CB MET A 30 -2.861 1.614 5.668 1.00 0.45 C ATOM 401 CG MET A 30 -4.372 1.403 5.886 1.00 1.23 C ATOM 402 SD MET A 30 -5.134 1.887 7.456 1.00 2.48 S ATOM 403 CE MET A 30 -5.660 3.592 7.152 1.00 4.06 C ATOM 0 H MET A 30 -3.348 3.071 3.685 1.00 0.33 H new ATOM 0 HA MET A 30 -2.917 3.577 6.466 1.00 0.40 H new ATOM 0 HB2 MET A 30 -2.558 1.118 4.746 1.00 0.45 H new ATOM 0 HB3 MET A 30 -2.311 1.139 6.481 1.00 0.45 H new ATOM 0 HG2 MET A 30 -4.893 1.940 5.093 1.00 1.23 H new ATOM 0 HG3 MET A 30 -4.576 0.342 5.739 1.00 1.23 H new ATOM 0 HE1 MET A 30 -5.340 4.225 7.980 1.00 4.06 H new ATOM 0 HE2 MET A 30 -5.211 3.952 6.226 1.00 4.06 H new ATOM 0 HE3 MET A 30 -6.746 3.628 7.066 1.00 4.06 H new ATOM 413 N VAL A 31 -0.171 2.967 4.680 1.00 0.41 N ATOM 414 CA VAL A 31 1.283 3.160 4.658 1.00 0.49 C ATOM 415 C VAL A 31 1.692 4.593 5.061 1.00 0.51 C ATOM 416 O VAL A 31 2.629 4.782 5.833 1.00 0.57 O ATOM 417 CB VAL A 31 1.828 2.677 3.292 1.00 0.47 C ATOM 418 CG1 VAL A 31 3.209 3.263 2.972 1.00 0.63 C ATOM 419 CG2 VAL A 31 1.891 1.135 3.242 1.00 0.55 C ATOM 0 H VAL A 31 -0.531 2.537 3.828 1.00 0.41 H new ATOM 0 HA VAL A 31 1.756 2.547 5.425 1.00 0.49 H new ATOM 0 HB VAL A 31 1.132 3.037 2.534 1.00 0.47 H new ATOM 0 HG11 VAL A 31 3.546 2.893 2.004 1.00 0.63 H new ATOM 0 HG12 VAL A 31 3.145 4.351 2.942 1.00 0.63 H new ATOM 0 HG13 VAL A 31 3.919 2.962 3.742 1.00 0.63 H new ATOM 0 HG21 VAL A 31 2.277 0.818 2.273 1.00 0.55 H new ATOM 0 HG22 VAL A 31 2.549 0.772 4.031 1.00 0.55 H new ATOM 0 HG23 VAL A 31 0.891 0.725 3.386 1.00 0.55 H new ATOM 429 N TRP A 32 0.972 5.603 4.570 1.00 0.49 N ATOM 430 CA TRP A 32 1.153 7.013 4.875 1.00 0.54 C ATOM 431 C TRP A 32 0.930 7.299 6.357 1.00 0.59 C ATOM 432 O TRP A 32 1.529 8.241 6.867 1.00 0.57 O ATOM 433 CB TRP A 32 0.214 7.870 4.005 1.00 0.51 C ATOM 434 CG TRP A 32 0.742 8.375 2.691 1.00 0.51 C ATOM 435 CD1 TRP A 32 1.784 7.874 1.984 1.00 0.53 C ATOM 436 CD2 TRP A 32 0.150 9.393 1.833 1.00 0.53 C ATOM 437 NE1 TRP A 32 1.949 8.602 0.822 1.00 0.56 N ATOM 438 CE2 TRP A 32 0.956 9.545 0.667 1.00 0.56 C ATOM 439 CE3 TRP A 32 -1.021 10.175 1.912 1.00 0.56 C ATOM 440 CZ2 TRP A 32 0.646 10.468 -0.345 1.00 0.60 C ATOM 441 CZ3 TRP A 32 -1.351 11.093 0.900 1.00 0.60 C ATOM 442 CH2 TRP A 32 -0.511 11.257 -0.216 1.00 0.62 C ATOM 0 H TRP A 32 0.207 5.445 3.914 1.00 0.49 H new ATOM 0 HA TRP A 32 2.185 7.278 4.644 1.00 0.54 H new ATOM 0 HB2 TRP A 32 -0.683 7.284 3.803 1.00 0.51 H new ATOM 0 HB3 TRP A 32 -0.095 8.732 4.595 1.00 0.51 H new ATOM 0 HD1 TRP A 32 2.393 7.034 2.284 1.00 0.53 H new ATOM 0 HE1 TRP A 32 2.712 8.459 0.160 1.00 0.56 H new ATOM 0 HE3 TRP A 32 -1.675 10.067 2.764 1.00 0.56 H new ATOM 0 HZ2 TRP A 32 1.286 10.570 -1.209 1.00 0.60 H new ATOM 0 HZ3 TRP A 32 -2.256 11.677 0.980 1.00 0.60 H new ATOM 0 HH2 TRP A 32 -0.754 11.988 -0.973 1.00 0.62 H new ATOM 453 N ASN A 33 0.083 6.535 7.059 1.00 0.68 N ATOM 454 CA ASN A 33 -0.032 6.678 8.511 1.00 0.69 C ATOM 455 C ASN A 33 1.275 6.199 9.162 1.00 0.69 C ATOM 456 O ASN A 33 1.576 5.003 9.084 1.00 0.67 O ATOM 457 CB ASN A 33 -1.230 5.886 9.065 1.00 0.69 C ATOM 458 CG ASN A 33 -1.327 5.993 10.593 1.00 0.63 C ATOM 459 OD1 ASN A 33 -1.018 7.037 11.157 1.00 1.43 O ATOM 460 ND2 ASN A 33 -1.739 4.916 11.262 1.00 1.17 N ATOM 0 H ASN A 33 -0.523 5.823 6.651 1.00 0.68 H new ATOM 0 HA ASN A 33 -0.203 7.728 8.748 1.00 0.69 H new ATOM 0 HB2 ASN A 33 -2.151 6.258 8.615 1.00 0.69 H new ATOM 0 HB3 ASN A 33 -1.136 4.838 8.779 1.00 0.69 H new ATOM 0 HD21 ASN A 33 -1.806 4.942 12.279 1.00 1.17 H new ATOM 0 HD22 ASN A 33 -1.987 4.066 10.756 1.00 1.17 H new ATOM 467 N PRO A 34 2.062 7.087 9.807 1.00 0.73 N ATOM 468 CA PRO A 34 3.403 6.762 10.292 1.00 0.76 C ATOM 469 C PRO A 34 3.340 5.991 11.614 1.00 0.89 C ATOM 470 O PRO A 34 3.754 6.470 12.670 1.00 2.15 O ATOM 471 CB PRO A 34 4.100 8.115 10.425 1.00 0.89 C ATOM 472 CG PRO A 34 2.963 9.064 10.805 1.00 0.87 C ATOM 473 CD PRO A 34 1.787 8.509 10.005 1.00 0.78 C ATOM 0 HA PRO A 34 3.950 6.103 9.618 1.00 0.76 H new ATOM 0 HB2 PRO A 34 4.877 8.093 11.189 1.00 0.89 H new ATOM 0 HB3 PRO A 34 4.578 8.414 9.492 1.00 0.89 H new ATOM 0 HG2 PRO A 34 2.766 9.052 11.877 1.00 0.87 H new ATOM 0 HG3 PRO A 34 3.188 10.095 10.533 1.00 0.87 H new ATOM 0 HD2 PRO A 34 0.849 8.653 10.541 1.00 0.78 H new ATOM 0 HD3 PRO A 34 1.690 9.023 9.049 1.00 0.78 H new ATOM 481 N GLU A 35 2.761 4.798 11.532 1.00 0.70 N ATOM 482 CA GLU A 35 2.322 3.989 12.655 1.00 0.59 C ATOM 483 C GLU A 35 2.255 2.543 12.161 1.00 0.53 C ATOM 484 O GLU A 35 2.863 1.643 12.735 1.00 0.78 O ATOM 485 CB GLU A 35 0.932 4.479 13.093 1.00 0.74 C ATOM 486 CG GLU A 35 0.630 4.244 14.586 1.00 1.21 C ATOM 487 CD GLU A 35 -0.884 4.035 14.798 1.00 2.01 C ATOM 488 OE1 GLU A 35 -1.661 4.501 13.925 1.00 3.06 O ATOM 489 OE2 GLU A 35 -1.229 3.378 15.806 1.00 2.73 O ATOM 0 H GLU A 35 2.578 4.350 10.634 1.00 0.70 H new ATOM 0 HA GLU A 35 2.999 4.062 13.506 1.00 0.59 H new ATOM 0 HB2 GLU A 35 0.849 5.544 12.879 1.00 0.74 H new ATOM 0 HB3 GLU A 35 0.174 3.973 12.495 1.00 0.74 H new ATOM 0 HG2 GLU A 35 1.178 3.372 14.942 1.00 1.21 H new ATOM 0 HG3 GLU A 35 0.972 5.097 15.172 1.00 1.21 H new ATOM 496 N LEU A 36 1.518 2.349 11.055 1.00 0.51 N ATOM 497 CA LEU A 36 1.401 1.069 10.364 1.00 0.68 C ATOM 498 C LEU A 36 2.570 0.825 9.415 1.00 0.84 C ATOM 499 O LEU A 36 2.969 -0.329 9.266 1.00 1.21 O ATOM 500 CB LEU A 36 0.058 0.934 9.620 1.00 0.84 C ATOM 501 CG LEU A 36 -1.027 0.263 10.479 1.00 1.09 C ATOM 502 CD1 LEU A 36 -2.379 0.467 9.788 1.00 1.33 C ATOM 503 CD2 LEU A 36 -0.771 -1.246 10.642 1.00 1.88 C ATOM 0 H LEU A 36 0.980 3.095 10.614 1.00 0.51 H new ATOM 0 HA LEU A 36 1.431 0.300 11.136 1.00 0.68 H new ATOM 0 HB2 LEU A 36 -0.285 1.922 9.314 1.00 0.84 H new ATOM 0 HB3 LEU A 36 0.207 0.353 8.710 1.00 0.84 H new ATOM 0 HG LEU A 36 -1.015 0.714 11.471 1.00 1.09 H new ATOM 0 HD11 LEU A 36 -3.165 -0.002 10.381 1.00 1.33 H new ATOM 0 HD12 LEU A 36 -2.582 1.534 9.694 1.00 1.33 H new ATOM 0 HD13 LEU A 36 -2.353 0.014 8.797 1.00 1.33 H new ATOM 0 HD21 LEU A 36 -1.559 -1.685 11.255 1.00 1.88 H new ATOM 0 HD22 LEU A 36 -0.767 -1.722 9.662 1.00 1.88 H new ATOM 0 HD23 LEU A 36 0.194 -1.401 11.125 1.00 1.88 H new ATOM 515 N CYS A 37 3.134 1.862 8.785 1.00 0.67 N ATOM 516 CA CYS A 37 4.362 1.693 8.002 1.00 0.77 C ATOM 517 C CYS A 37 5.353 2.818 8.310 1.00 0.72 C ATOM 518 O CYS A 37 5.282 3.873 7.683 1.00 0.76 O ATOM 519 CB CYS A 37 4.063 1.527 6.505 1.00 0.89 C ATOM 520 SG CYS A 37 5.207 0.351 5.735 1.00 1.29 S ATOM 0 H CYS A 37 2.766 2.813 8.801 1.00 0.67 H new ATOM 0 HA CYS A 37 4.844 0.763 8.302 1.00 0.77 H new ATOM 0 HB2 CYS A 37 3.038 1.181 6.372 1.00 0.89 H new ATOM 0 HB3 CYS A 37 4.140 2.493 6.007 1.00 0.89 H new ATOM 525 N PRO A 38 6.220 2.646 9.323 1.00 0.91 N ATOM 526 CA PRO A 38 7.171 3.673 9.719 1.00 1.05 C ATOM 527 C PRO A 38 8.374 3.690 8.772 1.00 1.31 C ATOM 528 O PRO A 38 8.609 2.688 8.098 1.00 2.62 O ATOM 529 CB PRO A 38 7.595 3.288 11.138 1.00 1.38 C ATOM 530 CG PRO A 38 7.573 1.761 11.081 1.00 1.58 C ATOM 531 CD PRO A 38 6.374 1.468 10.171 1.00 1.23 C ATOM 0 HA PRO A 38 6.739 4.673 9.680 1.00 1.05 H new ATOM 0 HB2 PRO A 38 8.585 3.672 11.385 1.00 1.38 H new ATOM 0 HB3 PRO A 38 6.906 3.677 11.888 1.00 1.38 H new ATOM 0 HG2 PRO A 38 8.499 1.359 10.670 1.00 1.58 H new ATOM 0 HG3 PRO A 38 7.446 1.322 12.070 1.00 1.58 H new ATOM 0 HD2 PRO A 38 6.548 0.575 9.571 1.00 1.23 H new ATOM 0 HD3 PRO A 38 5.473 1.288 10.757 1.00 1.23 H new TER 539 PRO A 38