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 Single : A 1 ASP N :NH3+ 177:sc= 0.873 (180deg=0.718) USER MOD Single : A 5 GLN : amide:sc=-0.00223 X(o=-0.0022,f=-0.045) USER MOD Single : A 6 SER OG : rot -59:sc= -1.76 USER MOD Single : A 9 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.41) USER MOD Single : A 11 ASN : amide:sc= 0.554 K(o=0.55,f=-5!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HE2:sc= -1.77! C(o=-1.8!,f=-4.4!) USER MOD Single : A 17 ASN : amide:sc= 0.574 K(o=0.57,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0232 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 176:sc= 0 (180deg=-0.0176) USER MOD Single : A 33 ASN : amide:sc= -0.63 K(o=-0.63,f=-8.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.953 -11.030 -2.860 1.00 0.59 N ATOM 2 CA ASP A 1 -0.246 -10.874 -4.155 1.00 0.46 C ATOM 3 C ASP A 1 0.477 -9.539 -4.217 1.00 0.32 C ATOM 4 O ASP A 1 0.686 -8.943 -3.172 1.00 0.37 O ATOM 5 CB ASP A 1 -1.193 -11.016 -5.373 1.00 0.64 C ATOM 6 CG ASP A 1 -2.277 -12.072 -5.199 1.00 1.88 C ATOM 7 OD1 ASP A 1 -2.169 -12.815 -4.201 1.00 3.10 O ATOM 8 OD2 ASP A 1 -3.207 -12.058 -6.026 1.00 3.07 O ATOM 0 H1 ASP A 1 -1.482 -11.926 -2.859 1.00 0.59 H new ATOM 0 H2 ASP A 1 -0.260 -11.036 -2.085 1.00 0.59 H new ATOM 0 H3 ASP A 1 -1.614 -10.238 -2.728 1.00 0.59 H new ATOM 0 HA ASP A 1 0.481 -11.684 -4.210 1.00 0.46 H new ATOM 0 HB2 ASP A 1 -1.666 -10.053 -5.566 1.00 0.64 H new ATOM 0 HB3 ASP A 1 -0.600 -11.261 -6.254 1.00 0.64 H new ATOM 13 N LEU A 2 0.800 -9.044 -5.421 1.00 0.32 N ATOM 14 CA LEU A 2 1.514 -7.783 -5.633 1.00 0.30 C ATOM 15 C LEU A 2 0.941 -6.671 -4.750 1.00 0.29 C ATOM 16 O LEU A 2 1.676 -5.923 -4.110 1.00 0.44 O ATOM 17 CB LEU A 2 1.500 -7.360 -7.116 1.00 0.36 C ATOM 18 CG LEU A 2 1.845 -8.448 -8.146 1.00 0.58 C ATOM 19 CD1 LEU A 2 1.972 -7.801 -9.534 1.00 1.64 C ATOM 20 CD2 LEU A 2 3.149 -9.182 -7.817 1.00 1.16 C ATOM 0 H LEU A 2 0.566 -9.522 -6.291 1.00 0.32 H new ATOM 0 HA LEU A 2 2.552 -7.949 -5.347 1.00 0.30 H new ATOM 0 HB2 LEU A 2 0.509 -6.972 -7.350 1.00 0.36 H new ATOM 0 HB3 LEU A 2 2.203 -6.537 -7.242 1.00 0.36 H new ATOM 0 HG LEU A 2 1.041 -9.184 -8.125 1.00 0.58 H new ATOM 0 HD11 LEU A 2 2.217 -8.566 -10.271 1.00 1.64 H new ATOM 0 HD12 LEU A 2 1.028 -7.327 -9.802 1.00 1.64 H new ATOM 0 HD13 LEU A 2 2.762 -7.050 -9.515 1.00 1.64 H new ATOM 0 HD21 LEU A 2 3.343 -9.939 -8.577 1.00 1.16 H new ATOM 0 HD22 LEU A 2 3.973 -8.469 -7.797 1.00 1.16 H new ATOM 0 HD23 LEU A 2 3.061 -9.662 -6.842 1.00 1.16 H new ATOM 32 N CYS A 3 -0.388 -6.583 -4.710 1.00 0.25 N ATOM 33 CA CYS A 3 -1.106 -5.608 -3.902 1.00 0.23 C ATOM 34 C CYS A 3 -0.777 -5.738 -2.414 1.00 0.26 C ATOM 35 O CYS A 3 -0.237 -4.822 -1.804 1.00 0.38 O ATOM 36 CB CYS A 3 -2.610 -5.763 -4.121 1.00 0.24 C ATOM 37 SG CYS A 3 -3.597 -4.607 -3.132 1.00 0.26 S ATOM 0 H CYS A 3 -1.001 -7.197 -5.246 1.00 0.25 H new ATOM 0 HA CYS A 3 -0.786 -4.616 -4.220 1.00 0.23 H new ATOM 0 HB2 CYS A 3 -2.835 -5.612 -5.177 1.00 0.24 H new ATOM 0 HB3 CYS A 3 -2.903 -6.784 -3.876 1.00 0.24 H new ATOM 42 N GLU A 4 -1.081 -6.896 -1.832 1.00 0.25 N ATOM 43 CA GLU A 4 -0.731 -7.225 -0.453 1.00 0.33 C ATOM 44 C GLU A 4 0.750 -6.966 -0.187 1.00 0.34 C ATOM 45 O GLU A 4 1.083 -6.245 0.749 1.00 0.39 O ATOM 46 CB GLU A 4 -1.082 -8.683 -0.191 1.00 0.41 C ATOM 47 CG GLU A 4 -0.536 -9.228 1.134 1.00 0.49 C ATOM 48 CD GLU A 4 -0.858 -10.714 1.235 1.00 1.22 C ATOM 49 OE1 GLU A 4 -0.725 -11.367 0.171 1.00 2.06 O ATOM 50 OE2 GLU A 4 -1.219 -11.140 2.349 1.00 1.96 O ATOM 0 H GLU A 4 -1.584 -7.642 -2.312 1.00 0.25 H new ATOM 0 HA GLU A 4 -1.298 -6.587 0.225 1.00 0.33 H new ATOM 0 HB2 GLU A 4 -2.167 -8.792 -0.197 1.00 0.41 H new ATOM 0 HB3 GLU A 4 -0.696 -9.291 -1.009 1.00 0.41 H new ATOM 0 HG2 GLU A 4 0.541 -9.073 1.189 1.00 0.49 H new ATOM 0 HG3 GLU A 4 -0.979 -8.690 1.972 1.00 0.49 H new ATOM 57 N GLN A 5 1.650 -7.530 -0.998 1.00 0.34 N ATOM 58 CA GLN A 5 3.070 -7.232 -0.888 1.00 0.36 C ATOM 59 C GLN A 5 3.322 -5.715 -0.886 1.00 0.35 C ATOM 60 O GLN A 5 4.188 -5.237 -0.160 1.00 0.41 O ATOM 61 CB GLN A 5 3.852 -7.906 -2.026 1.00 0.42 C ATOM 62 CG GLN A 5 4.255 -9.357 -1.720 1.00 1.88 C ATOM 63 CD GLN A 5 3.214 -10.390 -2.150 1.00 2.93 C ATOM 64 OE1 GLN A 5 3.231 -10.860 -3.283 1.00 3.63 O ATOM 65 NE2 GLN A 5 2.320 -10.787 -1.248 1.00 4.12 N ATOM 0 H GLN A 5 1.415 -8.194 -1.735 1.00 0.34 H new ATOM 0 HA GLN A 5 3.423 -7.632 0.062 1.00 0.36 H new ATOM 0 HB2 GLN A 5 3.246 -7.889 -2.932 1.00 0.42 H new ATOM 0 HB3 GLN A 5 4.750 -7.324 -2.233 1.00 0.42 H new ATOM 0 HG2 GLN A 5 5.198 -9.575 -2.221 1.00 1.88 H new ATOM 0 HG3 GLN A 5 4.432 -9.457 -0.649 1.00 1.88 H new ATOM 0 HE21 GLN A 5 2.325 -10.382 -0.312 1.00 4.12 H new ATOM 0 HE22 GLN A 5 1.629 -11.497 -1.493 1.00 4.12 H new ATOM 74 N SER A 6 2.561 -4.940 -1.660 1.00 0.34 N ATOM 75 CA SER A 6 2.631 -3.486 -1.618 1.00 0.39 C ATOM 76 C SER A 6 2.332 -2.905 -0.240 1.00 0.46 C ATOM 77 O SER A 6 2.860 -1.856 0.106 1.00 0.62 O ATOM 78 CB SER A 6 1.692 -2.852 -2.633 1.00 0.54 C ATOM 79 OG SER A 6 2.306 -1.657 -3.026 1.00 1.53 O ATOM 0 H SER A 6 1.883 -5.304 -2.329 1.00 0.34 H new ATOM 0 HA SER A 6 3.665 -3.245 -1.867 1.00 0.39 H new ATOM 0 HB2 SER A 6 1.537 -3.511 -3.487 1.00 0.54 H new ATOM 0 HB3 SER A 6 0.712 -2.662 -2.194 1.00 0.54 H new ATOM 0 HG SER A 6 2.444 -1.087 -2.241 1.00 1.53 H new ATOM 85 N ALA A 7 1.470 -3.546 0.538 1.00 0.45 N ATOM 86 CA ALA A 7 1.208 -3.128 1.905 1.00 0.53 C ATOM 87 C ALA A 7 2.356 -3.623 2.779 1.00 0.54 C ATOM 88 O ALA A 7 2.915 -2.881 3.581 1.00 0.67 O ATOM 89 CB ALA A 7 -0.156 -3.646 2.371 1.00 0.56 C ATOM 0 H ALA A 7 0.938 -4.364 0.241 1.00 0.45 H new ATOM 0 HA ALA A 7 1.160 -2.041 1.977 1.00 0.53 H new ATOM 0 HB1 ALA A 7 -0.336 -3.324 3.397 1.00 0.56 H new ATOM 0 HB2 ALA A 7 -0.937 -3.248 1.723 1.00 0.56 H new ATOM 0 HB3 ALA A 7 -0.167 -4.735 2.325 1.00 0.56 H new ATOM 95 N LEU A 8 2.733 -4.884 2.575 1.00 0.45 N ATOM 96 CA LEU A 8 3.677 -5.610 3.406 1.00 0.51 C ATOM 97 C LEU A 8 5.043 -4.925 3.409 1.00 0.57 C ATOM 98 O LEU A 8 5.606 -4.647 4.464 1.00 0.73 O ATOM 99 CB LEU A 8 3.797 -7.056 2.900 1.00 0.52 C ATOM 100 CG LEU A 8 3.718 -8.133 3.987 1.00 1.02 C ATOM 101 CD1 LEU A 8 4.229 -9.461 3.419 1.00 1.74 C ATOM 102 CD2 LEU A 8 4.471 -7.801 5.285 1.00 2.04 C ATOM 0 H LEU A 8 2.375 -5.442 1.800 1.00 0.45 H new ATOM 0 HA LEU A 8 3.310 -5.618 4.432 1.00 0.51 H new ATOM 0 HB2 LEU A 8 3.006 -7.237 2.173 1.00 0.52 H new ATOM 0 HB3 LEU A 8 4.745 -7.163 2.373 1.00 0.52 H new ATOM 0 HG LEU A 8 2.667 -8.196 4.270 1.00 1.02 H new ATOM 0 HD11 LEU A 8 4.175 -10.231 4.189 1.00 1.74 H new ATOM 0 HD12 LEU A 8 3.613 -9.754 2.569 1.00 1.74 H new ATOM 0 HD13 LEU A 8 5.263 -9.344 3.095 1.00 1.74 H new ATOM 0 HD21 LEU A 8 4.356 -8.622 5.992 1.00 2.04 H new ATOM 0 HD22 LEU A 8 5.529 -7.656 5.065 1.00 2.04 H new ATOM 0 HD23 LEU A 8 4.063 -6.889 5.719 1.00 2.04 H new ATOM 114 N GLN A 9 5.558 -4.628 2.211 1.00 0.51 N ATOM 115 CA GLN A 9 6.797 -3.896 2.017 1.00 0.62 C ATOM 116 C GLN A 9 6.535 -2.385 1.995 1.00 0.67 C ATOM 117 O GLN A 9 7.404 -1.617 1.593 1.00 0.80 O ATOM 118 CB GLN A 9 7.442 -4.362 0.705 1.00 0.62 C ATOM 119 CG GLN A 9 8.180 -5.701 0.838 1.00 0.79 C ATOM 120 CD GLN A 9 7.254 -6.909 0.930 1.00 1.22 C ATOM 121 OE1 GLN A 9 7.292 -7.665 1.894 1.00 2.98 O ATOM 122 NE2 GLN A 9 6.428 -7.120 -0.087 1.00 0.93 N ATOM 0 H GLN A 9 5.109 -4.899 1.336 1.00 0.51 H new ATOM 0 HA GLN A 9 7.477 -4.096 2.845 1.00 0.62 H new ATOM 0 HB2 GLN A 9 6.670 -4.454 -0.059 1.00 0.62 H new ATOM 0 HB3 GLN A 9 8.142 -3.601 0.361 1.00 0.62 H new ATOM 0 HG2 GLN A 9 8.842 -5.827 -0.019 1.00 0.79 H new ATOM 0 HG3 GLN A 9 8.811 -5.670 1.726 1.00 0.79 H new ATOM 0 HE21 GLN A 9 6.417 -6.475 -0.877 1.00 0.93 H new ATOM 0 HE22 GLN A 9 5.804 -7.927 -0.079 1.00 0.93 H new ATOM 131 N CYS A 10 5.338 -1.962 2.411 1.00 0.73 N ATOM 132 CA CYS A 10 4.940 -0.573 2.549 1.00 0.90 C ATOM 133 C CYS A 10 5.273 0.263 1.310 1.00 0.91 C ATOM 134 O CYS A 10 5.704 1.414 1.373 1.00 1.12 O ATOM 135 CB CYS A 10 5.427 -0.036 3.900 1.00 1.29 C ATOM 136 SG CYS A 10 7.050 0.760 3.972 1.00 1.41 S ATOM 0 H CYS A 10 4.595 -2.611 2.670 1.00 0.73 H new ATOM 0 HA CYS A 10 3.853 -0.491 2.580 1.00 0.90 H new ATOM 0 HB2 CYS A 10 4.689 0.681 4.258 1.00 1.29 H new ATOM 0 HB3 CYS A 10 5.433 -0.867 4.606 1.00 1.29 H new ATOM 141 N ASN A 11 5.024 -0.328 0.140 1.00 0.78 N ATOM 142 CA ASN A 11 5.373 0.265 -1.128 1.00 0.71 C ATOM 143 C ASN A 11 4.238 1.180 -1.542 1.00 0.65 C ATOM 144 O ASN A 11 3.335 0.766 -2.268 1.00 0.60 O ATOM 145 CB ASN A 11 5.670 -0.807 -2.185 1.00 0.65 C ATOM 146 CG ASN A 11 6.235 -0.192 -3.460 1.00 0.64 C ATOM 147 OD1 ASN A 11 5.771 -0.452 -4.561 1.00 1.03 O ATOM 148 ND2 ASN A 11 7.290 0.608 -3.337 1.00 1.96 N ATOM 0 H ASN A 11 4.571 -1.238 0.058 1.00 0.78 H new ATOM 0 HA ASN A 11 6.290 0.847 -1.032 1.00 0.71 H new ATOM 0 HB2 ASN A 11 6.380 -1.530 -1.783 1.00 0.65 H new ATOM 0 HB3 ASN A 11 4.756 -1.354 -2.417 1.00 0.65 H new ATOM 0 HD21 ASN A 11 7.722 1.013 -4.167 1.00 1.96 H new ATOM 0 HD22 ASN A 11 7.667 0.817 -2.412 1.00 1.96 H new ATOM 155 N GLU A 12 4.312 2.429 -1.080 1.00 0.71 N ATOM 156 CA GLU A 12 3.446 3.524 -1.505 1.00 0.68 C ATOM 157 C GLU A 12 3.202 3.460 -3.020 1.00 0.60 C ATOM 158 O GLU A 12 2.088 3.671 -3.488 1.00 0.57 O ATOM 159 CB GLU A 12 4.042 4.867 -1.022 1.00 0.85 C ATOM 160 CG GLU A 12 4.283 5.911 -2.126 1.00 0.93 C ATOM 161 CD GLU A 12 4.898 7.197 -1.588 1.00 2.18 C ATOM 162 OE1 GLU A 12 4.454 7.623 -0.502 1.00 3.04 O ATOM 163 OE2 GLU A 12 5.785 7.736 -2.282 1.00 3.30 O ATOM 0 H GLU A 12 4.997 2.712 -0.379 1.00 0.71 H new ATOM 0 HA GLU A 12 2.462 3.432 -1.045 1.00 0.68 H new ATOM 0 HB2 GLU A 12 3.372 5.297 -0.278 1.00 0.85 H new ATOM 0 HB3 GLU A 12 4.989 4.667 -0.521 1.00 0.85 H new ATOM 0 HG2 GLU A 12 4.941 5.487 -2.885 1.00 0.93 H new ATOM 0 HG3 GLU A 12 3.337 6.142 -2.616 1.00 0.93 H new ATOM 170 N GLN A 13 4.245 3.141 -3.791 1.00 0.62 N ATOM 171 CA GLN A 13 4.189 3.148 -5.241 1.00 0.61 C ATOM 172 C GLN A 13 3.208 2.085 -5.694 1.00 0.51 C ATOM 173 O GLN A 13 2.196 2.368 -6.326 1.00 0.54 O ATOM 174 CB GLN A 13 5.605 2.911 -5.782 1.00 0.74 C ATOM 175 CG GLN A 13 5.680 2.160 -7.122 1.00 0.78 C ATOM 176 CD GLN A 13 6.981 2.495 -7.844 1.00 1.50 C ATOM 177 OE1 GLN A 13 7.024 3.395 -8.676 1.00 2.31 O ATOM 178 NE2 GLN A 13 8.062 1.792 -7.522 1.00 2.40 N ATOM 0 H GLN A 13 5.154 2.870 -3.417 1.00 0.62 H new ATOM 0 HA GLN A 13 3.839 4.105 -5.628 1.00 0.61 H new ATOM 0 HB2 GLN A 13 6.098 3.876 -5.897 1.00 0.74 H new ATOM 0 HB3 GLN A 13 6.171 2.350 -5.038 1.00 0.74 H new ATOM 0 HG2 GLN A 13 5.619 1.086 -6.949 1.00 0.78 H new ATOM 0 HG3 GLN A 13 4.829 2.431 -7.747 1.00 0.78 H new ATOM 0 HE21 GLN A 13 7.998 1.049 -6.826 1.00 2.40 H new ATOM 0 HE22 GLN A 13 8.955 1.996 -7.970 1.00 2.40 H new ATOM 187 N GLY A 14 3.538 0.847 -5.361 1.00 0.42 N ATOM 188 CA GLY A 14 2.757 -0.335 -5.640 1.00 0.37 C ATOM 189 C GLY A 14 1.326 -0.179 -5.137 1.00 0.33 C ATOM 190 O GLY A 14 0.391 -0.676 -5.751 1.00 0.34 O ATOM 0 H GLY A 14 4.403 0.635 -4.864 1.00 0.42 H new ATOM 0 HA2 GLY A 14 2.750 -0.525 -6.713 1.00 0.37 H new ATOM 0 HA3 GLY A 14 3.220 -1.201 -5.166 1.00 0.37 H new ATOM 194 N CYS A 15 1.111 0.540 -4.041 1.00 0.31 N ATOM 195 CA CYS A 15 -0.247 0.806 -3.595 1.00 0.28 C ATOM 196 C CYS A 15 -1.080 1.514 -4.677 1.00 0.29 C ATOM 197 O CYS A 15 -2.299 1.401 -4.679 1.00 0.27 O ATOM 198 CB CYS A 15 -0.252 1.582 -2.288 1.00 0.31 C ATOM 199 SG CYS A 15 0.235 0.679 -0.791 1.00 0.31 S ATOM 0 H CYS A 15 1.845 0.941 -3.457 1.00 0.31 H new ATOM 0 HA CYS A 15 -0.723 -0.157 -3.411 1.00 0.28 H new ATOM 0 HB2 CYS A 15 0.414 2.437 -2.399 1.00 0.31 H new ATOM 0 HB3 CYS A 15 -1.256 1.978 -2.133 1.00 0.31 H new ATOM 204 N HIS A 16 -0.454 2.219 -5.622 1.00 0.33 N ATOM 205 CA HIS A 16 -1.089 2.625 -6.880 1.00 0.26 C ATOM 206 C HIS A 16 -0.799 1.638 -8.019 1.00 0.30 C ATOM 207 O HIS A 16 -1.664 1.391 -8.854 1.00 0.34 O ATOM 208 CB HIS A 16 -0.623 4.029 -7.282 1.00 0.29 C ATOM 209 CG HIS A 16 -1.056 5.090 -6.310 1.00 0.36 C ATOM 210 ND1 HIS A 16 -2.116 5.954 -6.467 1.00 0.75 N ATOM 211 CD2 HIS A 16 -0.451 5.383 -5.120 1.00 0.78 C ATOM 212 CE1 HIS A 16 -2.151 6.748 -5.383 1.00 0.65 C ATOM 213 NE2 HIS A 16 -1.165 6.434 -4.536 1.00 0.68 N ATOM 0 H HIS A 16 0.515 2.527 -5.536 1.00 0.33 H new ATOM 0 HA HIS A 16 -2.166 2.630 -6.710 1.00 0.26 H new ATOM 0 HB2 HIS A 16 0.464 4.037 -7.360 1.00 0.29 H new ATOM 0 HB3 HIS A 16 -1.015 4.267 -8.271 1.00 0.29 H new ATOM 0 HD1 HIS A 16 -2.757 5.986 -7.260 1.00 0.75 H new ATOM 0 HD2 HIS A 16 0.418 4.893 -4.707 1.00 0.78 H new ATOM 0 HE1 HIS A 16 -2.876 7.532 -5.219 1.00 0.65 H new ATOM 221 N ASN A 17 0.440 1.152 -8.119 1.00 0.39 N ATOM 222 CA ASN A 17 0.947 0.487 -9.320 1.00 0.50 C ATOM 223 C ASN A 17 0.574 -0.999 -9.399 1.00 0.57 C ATOM 224 O ASN A 17 0.424 -1.541 -10.491 1.00 0.90 O ATOM 225 CB ASN A 17 2.475 0.637 -9.384 1.00 0.62 C ATOM 226 CG ASN A 17 2.980 0.753 -10.820 1.00 0.57 C ATOM 227 OD1 ASN A 17 3.849 1.566 -11.107 1.00 2.36 O ATOM 228 ND2 ASN A 17 2.446 -0.038 -11.746 1.00 1.87 N ATOM 0 H ASN A 17 1.124 1.209 -7.364 1.00 0.39 H new ATOM 0 HA ASN A 17 0.473 0.975 -10.172 1.00 0.50 H new ATOM 0 HB2 ASN A 17 2.776 1.521 -8.822 1.00 0.62 H new ATOM 0 HB3 ASN A 17 2.944 -0.222 -8.903 1.00 0.62 H new ATOM 0 HD21 ASN A 17 2.760 0.027 -12.714 1.00 1.87 H new ATOM 0 HD22 ASN A 17 1.723 -0.709 -11.488 1.00 1.87 H new ATOM 235 N PHE A 18 0.532 -1.658 -8.243 1.00 0.41 N ATOM 236 CA PHE A 18 0.263 -3.068 -8.015 1.00 0.47 C ATOM 237 C PHE A 18 -1.183 -3.253 -7.542 1.00 0.39 C ATOM 238 O PHE A 18 -1.914 -4.078 -8.086 1.00 0.45 O ATOM 239 CB PHE A 18 1.209 -3.610 -6.926 1.00 0.54 C ATOM 240 CG PHE A 18 2.714 -3.464 -7.107 1.00 0.68 C ATOM 241 CD1 PHE A 18 3.287 -3.118 -8.346 1.00 1.28 C ATOM 242 CD2 PHE A 18 3.554 -3.641 -5.988 1.00 1.82 C ATOM 243 CE1 PHE A 18 4.659 -2.814 -8.430 1.00 1.33 C ATOM 244 CE2 PHE A 18 4.919 -3.313 -6.066 1.00 2.01 C ATOM 245 CZ PHE A 18 5.466 -2.875 -7.281 1.00 1.14 C ATOM 0 H PHE A 18 0.702 -1.169 -7.364 1.00 0.41 H new ATOM 0 HA PHE A 18 0.420 -3.609 -8.948 1.00 0.47 H new ATOM 0 HB2 PHE A 18 0.943 -3.122 -5.988 1.00 0.54 H new ATOM 0 HB3 PHE A 18 0.995 -4.672 -6.805 1.00 0.54 H new ATOM 0 HD1 PHE A 18 2.673 -3.086 -9.234 1.00 1.28 H new ATOM 0 HD2 PHE A 18 3.147 -4.030 -5.067 1.00 1.82 H new ATOM 0 HE1 PHE A 18 5.092 -2.533 -9.379 1.00 1.33 H new ATOM 0 HE2 PHE A 18 5.546 -3.398 -5.191 1.00 2.01 H new ATOM 0 HZ PHE A 18 6.505 -2.585 -7.333 1.00 1.14 H new ATOM 255 N CYS A 19 -1.584 -2.527 -6.491 1.00 0.29 N ATOM 256 CA CYS A 19 -2.947 -2.572 -5.976 1.00 0.25 C ATOM 257 C CYS A 19 -3.893 -1.930 -6.980 1.00 0.31 C ATOM 258 O CYS A 19 -3.511 -1.037 -7.733 1.00 0.41 O ATOM 259 CB CYS A 19 -3.076 -1.876 -4.616 1.00 0.23 C ATOM 260 SG CYS A 19 -2.539 -2.808 -3.163 1.00 0.23 S ATOM 0 H CYS A 19 -0.969 -1.895 -5.978 1.00 0.29 H new ATOM 0 HA CYS A 19 -3.212 -3.619 -5.830 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -2.504 -0.949 -4.654 1.00 0.23 H new ATOM 0 HB3 CYS A 19 -4.121 -1.600 -4.474 1.00 0.23 H new ATOM 265 N SER A 20 -5.141 -2.394 -6.973 1.00 0.31 N ATOM 266 CA SER A 20 -6.196 -1.819 -7.793 1.00 0.42 C ATOM 267 C SER A 20 -6.690 -0.528 -7.132 1.00 0.34 C ATOM 268 O SER A 20 -6.397 -0.294 -5.958 1.00 0.30 O ATOM 269 CB SER A 20 -7.323 -2.852 -7.963 1.00 0.65 C ATOM 270 OG SER A 20 -7.418 -3.232 -9.321 1.00 2.42 O ATOM 0 H SER A 20 -5.446 -3.179 -6.398 1.00 0.31 H new ATOM 0 HA SER A 20 -5.826 -1.567 -8.787 1.00 0.42 H new ATOM 0 HB2 SER A 20 -7.125 -3.727 -7.343 1.00 0.65 H new ATOM 0 HB3 SER A 20 -8.270 -2.431 -7.626 1.00 0.65 H new ATOM 0 HG SER A 20 -8.135 -3.891 -9.427 1.00 2.42 H new ATOM 276 N PRO A 21 -7.456 0.312 -7.844 1.00 0.38 N ATOM 277 CA PRO A 21 -7.911 1.579 -7.307 1.00 0.39 C ATOM 278 C PRO A 21 -8.738 1.429 -6.020 1.00 0.42 C ATOM 279 O PRO A 21 -8.817 2.391 -5.258 1.00 0.43 O ATOM 280 CB PRO A 21 -8.643 2.292 -8.447 1.00 0.48 C ATOM 281 CG PRO A 21 -8.983 1.190 -9.448 1.00 0.55 C ATOM 282 CD PRO A 21 -7.905 0.126 -9.218 1.00 0.45 C ATOM 0 HA PRO A 21 -7.069 2.186 -6.974 1.00 0.39 H new ATOM 0 HB2 PRO A 21 -9.543 2.790 -8.087 1.00 0.48 H new ATOM 0 HB3 PRO A 21 -8.015 3.058 -8.901 1.00 0.48 H new ATOM 0 HG2 PRO A 21 -9.982 0.789 -9.274 1.00 0.55 H new ATOM 0 HG3 PRO A 21 -8.963 1.562 -10.472 1.00 0.55 H new ATOM 0 HD2 PRO A 21 -8.306 -0.877 -9.367 1.00 0.45 H new ATOM 0 HD3 PRO A 21 -7.080 0.246 -9.920 1.00 0.45 H new ATOM 290 N GLU A 22 -9.318 0.248 -5.747 1.00 0.47 N ATOM 291 CA GLU A 22 -10.183 0.103 -4.573 1.00 0.52 C ATOM 292 C GLU A 22 -9.308 -0.021 -3.345 1.00 0.41 C ATOM 293 O GLU A 22 -9.557 0.599 -2.313 1.00 0.51 O ATOM 294 CB GLU A 22 -11.104 -1.129 -4.663 1.00 0.58 C ATOM 295 CG GLU A 22 -12.568 -0.703 -4.845 1.00 0.82 C ATOM 296 CD GLU A 22 -12.783 -0.139 -6.264 1.00 2.75 C ATOM 297 OE1 GLU A 22 -11.836 -0.216 -7.083 1.00 3.95 O ATOM 298 OE2 GLU A 22 -13.903 0.352 -6.511 1.00 3.59 O ATOM 0 H GLU A 22 -9.206 -0.596 -6.308 1.00 0.47 H new ATOM 0 HA GLU A 22 -10.825 0.983 -4.519 1.00 0.52 H new ATOM 0 HB2 GLU A 22 -10.797 -1.758 -5.499 1.00 0.58 H new ATOM 0 HB3 GLU A 22 -11.005 -1.730 -3.759 1.00 0.58 H new ATOM 0 HG2 GLU A 22 -13.226 -1.556 -4.681 1.00 0.82 H new ATOM 0 HG3 GLU A 22 -12.831 0.050 -4.102 1.00 0.82 H new ATOM 305 N ASP A 23 -8.278 -0.853 -3.488 1.00 0.29 N ATOM 306 CA ASP A 23 -7.349 -1.130 -2.420 1.00 0.28 C ATOM 307 C ASP A 23 -6.314 -0.023 -2.357 1.00 0.29 C ATOM 308 O ASP A 23 -5.702 0.134 -1.317 1.00 0.35 O ATOM 309 CB ASP A 23 -6.712 -2.517 -2.593 1.00 0.34 C ATOM 310 CG ASP A 23 -7.457 -3.636 -1.863 1.00 0.47 C ATOM 311 OD1 ASP A 23 -8.426 -3.339 -1.133 1.00 1.84 O ATOM 312 OD2 ASP A 23 -7.043 -4.794 -2.079 1.00 1.52 O ATOM 0 H ASP A 23 -8.073 -1.350 -4.355 1.00 0.29 H new ATOM 0 HA ASP A 23 -7.880 -1.152 -1.468 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -6.668 -2.756 -3.656 1.00 0.34 H new ATOM 0 HB3 ASP A 23 -5.684 -2.482 -2.231 1.00 0.34 H new ATOM 317 N LYS A 24 -6.125 0.775 -3.412 1.00 0.30 N ATOM 318 CA LYS A 24 -5.240 1.935 -3.393 1.00 0.28 C ATOM 319 C LYS A 24 -5.316 2.743 -2.089 1.00 0.31 C ATOM 320 O LYS A 24 -4.308 2.816 -1.393 1.00 0.31 O ATOM 321 CB LYS A 24 -5.457 2.788 -4.654 1.00 0.30 C ATOM 322 CG LYS A 24 -4.857 4.206 -4.608 1.00 0.44 C ATOM 323 CD LYS A 24 -5.450 5.059 -5.743 1.00 0.61 C ATOM 324 CE LYS A 24 -5.575 6.560 -5.415 1.00 1.69 C ATOM 325 NZ LYS A 24 -6.988 7.008 -5.410 1.00 2.18 N ATOM 0 H LYS A 24 -6.588 0.630 -4.309 1.00 0.30 H new ATOM 0 HA LYS A 24 -4.214 1.567 -3.414 1.00 0.28 H new ATOM 0 HB2 LYS A 24 -5.030 2.260 -5.507 1.00 0.30 H new ATOM 0 HB3 LYS A 24 -6.529 2.872 -4.835 1.00 0.30 H new ATOM 0 HG2 LYS A 24 -5.068 4.669 -3.644 1.00 0.44 H new ATOM 0 HG3 LYS A 24 -3.773 4.156 -4.707 1.00 0.44 H new ATOM 0 HD2 LYS A 24 -4.827 4.944 -6.630 1.00 0.61 H new ATOM 0 HD3 LYS A 24 -6.437 4.671 -5.994 1.00 0.61 H new ATOM 0 HE2 LYS A 24 -5.128 6.757 -4.441 1.00 1.69 H new ATOM 0 HE3 LYS A 24 -5.013 7.140 -6.147 1.00 1.69 H new ATOM 0 HZ1 LYS A 24 -7.030 8.023 -5.185 1.00 2.18 H new ATOM 0 HZ2 LYS A 24 -7.408 6.843 -6.347 1.00 2.18 H new ATOM 0 HZ3 LYS A 24 -7.519 6.473 -4.694 1.00 2.18 H new ATOM 339 N PRO A 25 -6.436 3.396 -1.731 1.00 0.37 N ATOM 340 CA PRO A 25 -6.506 4.166 -0.499 1.00 0.41 C ATOM 341 C PRO A 25 -6.280 3.255 0.703 1.00 0.42 C ATOM 342 O PRO A 25 -5.520 3.599 1.602 1.00 0.44 O ATOM 343 CB PRO A 25 -7.898 4.805 -0.471 1.00 0.47 C ATOM 344 CG PRO A 25 -8.731 3.903 -1.383 1.00 0.46 C ATOM 345 CD PRO A 25 -7.719 3.388 -2.406 1.00 0.41 C ATOM 0 HA PRO A 25 -5.734 4.935 -0.455 1.00 0.41 H new ATOM 0 HB2 PRO A 25 -8.304 4.836 0.540 1.00 0.47 H new ATOM 0 HB3 PRO A 25 -7.875 5.832 -0.837 1.00 0.47 H new ATOM 0 HG2 PRO A 25 -9.190 3.085 -0.827 1.00 0.46 H new ATOM 0 HG3 PRO A 25 -9.539 4.455 -1.862 1.00 0.46 H new ATOM 0 HD2 PRO A 25 -7.978 2.384 -2.741 1.00 0.41 H new ATOM 0 HD3 PRO A 25 -7.699 4.024 -3.291 1.00 0.41 H new ATOM 353 N GLY A 26 -6.915 2.081 0.699 1.00 0.43 N ATOM 354 CA GLY A 26 -6.731 1.083 1.743 1.00 0.47 C ATOM 355 C GLY A 26 -5.255 0.759 1.986 1.00 0.44 C ATOM 356 O GLY A 26 -4.860 0.502 3.112 1.00 0.50 O ATOM 0 H GLY A 26 -7.570 1.800 -0.030 1.00 0.43 H new ATOM 0 HA2 GLY A 26 -7.178 1.443 2.669 1.00 0.47 H new ATOM 0 HA3 GLY A 26 -7.260 0.171 1.467 1.00 0.47 H new ATOM 360 N CYS A 27 -4.457 0.706 0.921 1.00 0.37 N ATOM 361 CA CYS A 27 -3.079 0.261 0.916 1.00 0.37 C ATOM 362 C CYS A 27 -2.200 1.452 1.220 1.00 0.36 C ATOM 363 O CYS A 27 -1.520 1.478 2.227 1.00 0.40 O ATOM 364 CB CYS A 27 -2.740 -0.338 -0.455 1.00 0.33 C ATOM 365 SG CYS A 27 -1.049 -0.958 -0.665 1.00 0.32 S ATOM 0 H CYS A 27 -4.778 0.988 -0.005 1.00 0.37 H new ATOM 0 HA CYS A 27 -2.916 -0.510 1.669 1.00 0.37 H new ATOM 0 HB2 CYS A 27 -3.432 -1.157 -0.651 1.00 0.33 H new ATOM 0 HB3 CYS A 27 -2.923 0.422 -1.215 1.00 0.33 H new ATOM 370 N LEU A 28 -2.216 2.448 0.333 1.00 0.34 N ATOM 371 CA LEU A 28 -1.363 3.620 0.427 1.00 0.33 C ATOM 372 C LEU A 28 -1.760 4.428 1.622 1.00 0.31 C ATOM 373 O LEU A 28 -0.912 4.779 2.412 1.00 0.33 O ATOM 374 CB LEU A 28 -1.376 4.469 -0.842 1.00 0.32 C ATOM 375 CG LEU A 28 -1.320 6.007 -0.691 1.00 0.32 C ATOM 376 CD1 LEU A 28 -0.110 6.592 -1.426 1.00 0.33 C ATOM 377 CD2 LEU A 28 -2.645 6.567 -1.201 1.00 0.37 C ATOM 0 H LEU A 28 -2.832 2.458 -0.480 1.00 0.34 H new ATOM 0 HA LEU A 28 -0.336 3.275 0.543 1.00 0.33 H new ATOM 0 HB2 LEU A 28 -0.529 4.163 -1.456 1.00 0.32 H new ATOM 0 HB3 LEU A 28 -2.279 4.222 -1.399 1.00 0.32 H new ATOM 0 HG LEU A 28 -1.189 6.289 0.354 1.00 0.32 H new ATOM 0 HD11 LEU A 28 -0.097 7.675 -1.302 1.00 0.33 H new ATOM 0 HD12 LEU A 28 0.806 6.169 -1.013 1.00 0.33 H new ATOM 0 HD13 LEU A 28 -0.176 6.349 -2.487 1.00 0.33 H new ATOM 0 HD21 LEU A 28 -2.640 7.653 -1.109 1.00 0.37 H new ATOM 0 HD22 LEU A 28 -2.778 6.292 -2.247 1.00 0.37 H new ATOM 0 HD23 LEU A 28 -3.465 6.156 -0.611 1.00 0.37 H new ATOM 389 N GLY A 29 -3.030 4.777 1.733 1.00 0.29 N ATOM 390 CA GLY A 29 -3.514 5.533 2.883 1.00 0.29 C ATOM 391 C GLY A 29 -3.064 4.878 4.194 1.00 0.31 C ATOM 392 O GLY A 29 -2.700 5.569 5.144 1.00 0.34 O ATOM 0 H GLY A 29 -3.747 4.551 1.043 1.00 0.29 H new ATOM 0 HA2 GLY A 29 -3.140 6.556 2.835 1.00 0.29 H new ATOM 0 HA3 GLY A 29 -4.602 5.590 2.855 1.00 0.29 H new ATOM 396 N MET A 30 -3.048 3.542 4.230 1.00 0.33 N ATOM 397 CA MET A 30 -2.559 2.780 5.373 1.00 0.41 C ATOM 398 C MET A 30 -1.028 2.839 5.466 1.00 0.43 C ATOM 399 O MET A 30 -0.484 3.102 6.527 1.00 0.51 O ATOM 400 CB MET A 30 -3.100 1.356 5.243 1.00 0.58 C ATOM 401 CG MET A 30 -2.796 0.395 6.388 1.00 1.55 C ATOM 402 SD MET A 30 -3.632 -1.200 6.175 1.00 2.77 S ATOM 403 CE MET A 30 -3.155 -2.032 7.700 1.00 3.97 C ATOM 0 H MET A 30 -3.377 2.959 3.460 1.00 0.33 H new ATOM 0 HA MET A 30 -2.916 3.209 6.309 1.00 0.41 H new ATOM 0 HB2 MET A 30 -4.182 1.414 5.127 1.00 0.58 H new ATOM 0 HB3 MET A 30 -2.703 0.925 4.324 1.00 0.58 H new ATOM 0 HG2 MET A 30 -1.720 0.235 6.451 1.00 1.55 H new ATOM 0 HG3 MET A 30 -3.107 0.844 7.331 1.00 1.55 H new ATOM 0 HE1 MET A 30 -3.649 -3.002 7.755 1.00 3.97 H new ATOM 0 HE2 MET A 30 -2.074 -2.173 7.715 1.00 3.97 H new ATOM 0 HE3 MET A 30 -3.453 -1.424 8.554 1.00 3.97 H new ATOM 413 N VAL A 31 -0.312 2.612 4.370 1.00 0.42 N ATOM 414 CA VAL A 31 1.145 2.620 4.304 1.00 0.50 C ATOM 415 C VAL A 31 1.699 3.993 4.697 1.00 0.49 C ATOM 416 O VAL A 31 2.689 4.080 5.418 1.00 0.57 O ATOM 417 CB VAL A 31 1.562 2.157 2.898 1.00 0.60 C ATOM 418 CG1 VAL A 31 2.951 2.629 2.459 1.00 0.75 C ATOM 419 CG2 VAL A 31 1.471 0.628 2.824 1.00 0.65 C ATOM 0 H VAL A 31 -0.747 2.410 3.470 1.00 0.42 H new ATOM 0 HA VAL A 31 1.576 1.926 5.025 1.00 0.50 H new ATOM 0 HB VAL A 31 0.867 2.624 2.200 1.00 0.60 H new ATOM 0 HG11 VAL A 31 3.162 2.257 1.457 1.00 0.75 H new ATOM 0 HG12 VAL A 31 2.981 3.719 2.455 1.00 0.75 H new ATOM 0 HG13 VAL A 31 3.701 2.248 3.153 1.00 0.75 H new ATOM 0 HG21 VAL A 31 1.766 0.294 1.829 1.00 0.65 H new ATOM 0 HG22 VAL A 31 2.136 0.188 3.567 1.00 0.65 H new ATOM 0 HG23 VAL A 31 0.446 0.314 3.024 1.00 0.65 H new ATOM 429 N TRP A 32 1.039 5.065 4.259 1.00 0.42 N ATOM 430 CA TRP A 32 1.335 6.438 4.629 1.00 0.41 C ATOM 431 C TRP A 32 1.193 6.652 6.133 1.00 0.44 C ATOM 432 O TRP A 32 1.685 7.658 6.632 1.00 0.47 O ATOM 433 CB TRP A 32 0.413 7.399 3.854 1.00 0.37 C ATOM 434 CG TRP A 32 0.922 7.935 2.545 1.00 0.37 C ATOM 435 CD1 TRP A 32 1.950 7.435 1.821 1.00 0.36 C ATOM 436 CD2 TRP A 32 0.364 9.015 1.730 1.00 0.36 C ATOM 437 NE1 TRP A 32 2.160 8.221 0.713 1.00 0.35 N ATOM 438 CE2 TRP A 32 1.190 9.190 0.581 1.00 0.35 C ATOM 439 CE3 TRP A 32 -0.763 9.861 1.840 1.00 0.40 C ATOM 440 CZ2 TRP A 32 0.940 10.174 -0.386 1.00 0.38 C ATOM 441 CZ3 TRP A 32 -1.044 10.830 0.858 1.00 0.41 C ATOM 442 CH2 TRP A 32 -0.187 10.998 -0.246 1.00 0.41 C ATOM 0 H TRP A 32 0.254 4.992 3.612 1.00 0.42 H new ATOM 0 HA TRP A 32 2.371 6.648 4.365 1.00 0.41 H new ATOM 0 HB2 TRP A 32 -0.529 6.884 3.665 1.00 0.37 H new ATOM 0 HB3 TRP A 32 0.188 8.247 4.501 1.00 0.37 H new ATOM 0 HD1 TRP A 32 2.519 6.553 2.075 1.00 0.36 H new ATOM 0 HE1 TRP A 32 2.940 8.101 0.067 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -1.420 9.762 2.692 1.00 0.40 H new ATOM 0 HZ2 TRP A 32 1.606 10.296 -1.227 1.00 0.38 H new ATOM 0 HZ3 TRP A 32 -1.924 11.449 0.952 1.00 0.41 H new ATOM 0 HH2 TRP A 32 -0.396 11.759 -0.983 1.00 0.41 H new ATOM 453 N ASN A 33 0.528 5.752 6.867 1.00 0.49 N ATOM 454 CA ASN A 33 0.492 5.824 8.317 1.00 0.56 C ATOM 455 C ASN A 33 1.851 5.379 8.883 1.00 0.56 C ATOM 456 O ASN A 33 2.148 4.181 8.861 1.00 0.57 O ATOM 457 CB ASN A 33 -0.631 4.931 8.852 1.00 0.70 C ATOM 458 CG ASN A 33 -0.786 5.042 10.357 1.00 0.80 C ATOM 459 OD1 ASN A 33 -0.056 5.779 11.014 1.00 1.06 O ATOM 460 ND2 ASN A 33 -1.708 4.261 10.912 1.00 1.52 N ATOM 0 H ASN A 33 0.010 4.967 6.472 1.00 0.49 H new ATOM 0 HA ASN A 33 0.297 6.850 8.630 1.00 0.56 H new ATOM 0 HB2 ASN A 33 -1.570 5.204 8.371 1.00 0.70 H new ATOM 0 HB3 ASN A 33 -0.426 3.894 8.585 1.00 0.70 H new ATOM 0 HD21 ASN A 33 -1.831 4.258 11.924 1.00 1.52 H new ATOM 0 HD22 ASN A 33 -2.292 3.665 10.325 1.00 1.52 H new ATOM 467 N PRO A 34 2.664 6.291 9.449 1.00 0.61 N ATOM 468 CA PRO A 34 3.971 5.941 9.989 1.00 0.66 C ATOM 469 C PRO A 34 3.874 5.050 11.241 1.00 0.68 C ATOM 470 O PRO A 34 4.882 4.495 11.668 1.00 1.29 O ATOM 471 CB PRO A 34 4.657 7.273 10.290 1.00 0.78 C ATOM 472 CG PRO A 34 3.484 8.187 10.635 1.00 0.76 C ATOM 473 CD PRO A 34 2.374 7.696 9.705 1.00 0.63 C ATOM 0 HA PRO A 34 4.541 5.346 9.276 1.00 0.66 H new ATOM 0 HB2 PRO A 34 5.360 7.188 11.118 1.00 0.78 H new ATOM 0 HB3 PRO A 34 5.218 7.642 9.432 1.00 0.78 H new ATOM 0 HG2 PRO A 34 3.199 8.099 11.683 1.00 0.76 H new ATOM 0 HG3 PRO A 34 3.724 9.235 10.457 1.00 0.76 H new ATOM 0 HD2 PRO A 34 1.394 7.815 10.168 1.00 0.63 H new ATOM 0 HD3 PRO A 34 2.360 8.268 8.777 1.00 0.63 H new ATOM 481 N GLU A 35 2.656 4.802 11.743 1.00 0.57 N ATOM 482 CA GLU A 35 2.384 3.743 12.702 1.00 0.64 C ATOM 483 C GLU A 35 2.710 2.357 12.131 1.00 0.81 C ATOM 484 O GLU A 35 3.294 1.547 12.847 1.00 1.03 O ATOM 485 CB GLU A 35 0.920 3.846 13.134 1.00 0.83 C ATOM 486 CG GLU A 35 0.521 2.966 14.330 1.00 1.90 C ATOM 487 CD GLU A 35 -0.211 1.695 13.910 1.00 3.63 C ATOM 488 OE1 GLU A 35 -1.088 1.813 13.025 1.00 4.48 O ATOM 489 OE2 GLU A 35 0.095 0.640 14.501 1.00 4.93 O ATOM 0 H GLU A 35 1.829 5.341 11.487 1.00 0.57 H new ATOM 0 HA GLU A 35 3.030 3.868 13.571 1.00 0.64 H new ATOM 0 HB2 GLU A 35 0.704 4.885 13.382 1.00 0.83 H new ATOM 0 HB3 GLU A 35 0.289 3.583 12.285 1.00 0.83 H new ATOM 0 HG2 GLU A 35 1.416 2.696 14.891 1.00 1.90 H new ATOM 0 HG3 GLU A 35 -0.116 3.541 15.002 1.00 1.90 H new ATOM 496 N LEU A 36 2.444 2.094 10.846 1.00 0.94 N ATOM 497 CA LEU A 36 2.806 0.806 10.266 1.00 1.35 C ATOM 498 C LEU A 36 4.239 0.815 9.732 1.00 1.48 C ATOM 499 O LEU A 36 5.037 -0.039 10.114 1.00 1.87 O ATOM 500 CB LEU A 36 1.811 0.412 9.175 1.00 1.68 C ATOM 501 CG LEU A 36 0.491 -0.099 9.783 1.00 1.91 C ATOM 502 CD1 LEU A 36 -0.668 0.826 9.402 1.00 1.62 C ATOM 503 CD2 LEU A 36 0.220 -1.533 9.311 1.00 2.81 C ATOM 0 H LEU A 36 1.989 2.743 10.204 1.00 0.94 H new ATOM 0 HA LEU A 36 2.761 0.056 11.056 1.00 1.35 H new ATOM 0 HB2 LEU A 36 1.611 1.271 8.534 1.00 1.68 H new ATOM 0 HB3 LEU A 36 2.247 -0.362 8.544 1.00 1.68 H new ATOM 0 HG LEU A 36 0.579 -0.100 10.869 1.00 1.91 H new ATOM 0 HD11 LEU A 36 -1.593 0.450 9.840 1.00 1.62 H new ATOM 0 HD12 LEU A 36 -0.471 1.830 9.777 1.00 1.62 H new ATOM 0 HD13 LEU A 36 -0.767 0.857 8.317 1.00 1.62 H new ATOM 0 HD21 LEU A 36 -0.715 -1.888 9.745 1.00 2.81 H new ATOM 0 HD22 LEU A 36 0.145 -1.550 8.224 1.00 2.81 H new ATOM 0 HD23 LEU A 36 1.037 -2.181 9.629 1.00 2.81 H new ATOM 515 N CYS A 37 4.556 1.740 8.818 1.00 1.25 N ATOM 516 CA CYS A 37 5.871 1.793 8.175 1.00 1.31 C ATOM 517 C CYS A 37 6.462 3.198 8.285 1.00 1.15 C ATOM 518 O CYS A 37 6.166 4.041 7.439 1.00 1.09 O ATOM 519 CB CYS A 37 5.777 1.354 6.714 1.00 1.38 C ATOM 520 SG CYS A 37 7.396 0.945 6.016 1.00 1.94 S ATOM 0 H CYS A 37 3.912 2.467 8.506 1.00 1.25 H new ATOM 0 HA CYS A 37 6.536 1.101 8.692 1.00 1.31 H new ATOM 0 HB2 CYS A 37 5.121 0.486 6.639 1.00 1.38 H new ATOM 0 HB3 CYS A 37 5.321 2.150 6.126 1.00 1.38 H new ATOM 525 N PRO A 38 7.239 3.482 9.339 1.00 1.37 N ATOM 526 CA PRO A 38 7.883 4.772 9.508 1.00 1.50 C ATOM 527 C PRO A 38 9.130 4.870 8.626 1.00 1.77 C ATOM 528 O PRO A 38 9.644 5.978 8.485 1.00 2.75 O ATOM 529 CB PRO A 38 8.238 4.840 10.994 1.00 1.89 C ATOM 530 CG PRO A 38 8.510 3.380 11.354 1.00 2.14 C ATOM 531 CD PRO A 38 7.557 2.596 10.448 1.00 1.75 C ATOM 0 HA PRO A 38 7.241 5.602 9.211 1.00 1.50 H new ATOM 0 HB2 PRO A 38 9.111 5.468 11.171 1.00 1.89 H new ATOM 0 HB3 PRO A 38 7.421 5.255 11.585 1.00 1.89 H new ATOM 0 HG2 PRO A 38 9.550 3.110 11.170 1.00 2.14 H new ATOM 0 HG3 PRO A 38 8.312 3.184 12.408 1.00 2.14 H new ATOM 0 HD2 PRO A 38 8.024 1.678 10.092 1.00 1.75 H new ATOM 0 HD3 PRO A 38 6.655 2.307 10.987 1.00 1.75 H new TER 539 PRO A 38