USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 174 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 3 ASN :FLIP amide:sc= -5.66! C(o=-5.9!,f=-4.1!) USER MOD Set 1.2: A 6 SER OG : rot 98:sc= 1.27 USER MOD Set 1.3: A 14 SER OG : rot -27:sc= 0.273 USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.0773 (180deg=0) USER MOD Single : A 2 GLN : amide:sc=-0.00647 K(o=-0.0065,f=-0.62) USER MOD Single : A 8 GLN : amide:sc= -0.0423 X(o=-0.042,f=-0.53) USER MOD Single : A 9 GLN : amide:sc= -1.29 K(o=-1.3,f=-4.3!) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0537 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -52:sc= 0.113 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.603 -10.985 0.375 1.00 0.00 N ATOM 2 CA ALA A 1 7.401 -11.849 0.249 1.00 0.00 C ATOM 3 C ALA A 1 6.312 -11.156 -0.563 1.00 0.00 C ATOM 4 O ALA A 1 6.331 -9.935 -0.728 1.00 0.00 O ATOM 5 CB ALA A 1 6.874 -12.223 1.626 1.00 0.00 C ATOM 0 H1 ALA A 1 9.390 -11.404 -0.161 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.392 -10.039 -0.003 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.870 -10.905 1.377 1.00 0.00 H new ATOM 0 HA ALA A 1 7.690 -12.758 -0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.993 -12.856 1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.645 -12.763 2.176 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.606 -11.318 2.171 1.00 0.00 H new ATOM 13 N GLN A 2 5.369 -11.947 -1.073 1.00 0.00 N ATOM 14 CA GLN A 2 4.263 -11.421 -1.882 1.00 0.00 C ATOM 15 C GLN A 2 3.746 -10.095 -1.347 1.00 0.00 C ATOM 16 O GLN A 2 3.801 -9.823 -0.147 1.00 0.00 O ATOM 17 CB GLN A 2 3.112 -12.430 -1.953 1.00 0.00 C ATOM 18 CG GLN A 2 2.387 -12.649 -0.630 1.00 0.00 C ATOM 19 CD GLN A 2 0.889 -12.443 -0.748 1.00 0.00 C ATOM 20 OE1 GLN A 2 0.429 -11.410 -1.235 1.00 0.00 O ATOM 21 NE2 GLN A 2 0.119 -13.429 -0.302 1.00 0.00 N ATOM 0 H GLN A 2 5.346 -12.958 -0.941 1.00 0.00 H new ATOM 0 HA GLN A 2 4.658 -11.252 -2.884 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.391 -12.090 -2.697 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.503 -13.386 -2.302 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.585 -13.660 -0.274 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.787 -11.964 0.118 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.543 -14.268 0.094 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -0.896 -13.347 -0.356 1.00 0.00 H new ATOM 30 N ASN A 3 3.249 -9.276 -2.258 1.00 0.00 N ATOM 31 CA ASN A 3 2.716 -7.968 -1.915 1.00 0.00 C ATOM 32 C ASN A 3 1.183 -8.007 -1.839 1.00 0.00 C ATOM 33 O ASN A 3 0.510 -7.650 -2.806 1.00 0.00 O ATOM 34 CB ASN A 3 3.162 -6.952 -2.966 1.00 0.00 C ATOM 35 CG ASN A 3 2.392 -5.658 -2.900 1.00 0.00 C ATOM 36 OD1 ASN A 3 2.204 -5.061 -4.057 1.00 0.00 O flip ATOM 37 ND2 ASN A 3 1.976 -5.208 -1.833 1.00 0.00 N flip ATOM 0 H ASN A 3 3.203 -9.497 -3.253 1.00 0.00 H new ATOM 0 HA ASN A 3 3.097 -7.676 -0.936 1.00 0.00 H new ATOM 0 HB2 ASN A 3 4.224 -6.743 -2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 3 3.044 -7.388 -3.958 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.150 -5.713 -0.964 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.457 -4.330 -1.818 1.00 0.00 H new ATOM 44 N PRO A 4 0.592 -8.448 -0.704 1.00 0.00 N ATOM 45 CA PRO A 4 -0.872 -8.524 -0.572 1.00 0.00 C ATOM 46 C PRO A 4 -1.542 -7.156 -0.593 1.00 0.00 C ATOM 47 O PRO A 4 -2.761 -7.045 -0.772 1.00 0.00 O ATOM 48 CB PRO A 4 -1.076 -9.196 0.789 1.00 0.00 C ATOM 49 CG PRO A 4 0.176 -8.912 1.542 1.00 0.00 C ATOM 50 CD PRO A 4 1.275 -8.920 0.523 1.00 0.00 C ATOM 0 HA PRO A 4 -1.319 -9.066 -1.405 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.948 -8.792 1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.238 -10.268 0.681 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.118 -7.948 2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.350 -9.665 2.311 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.095 -8.261 0.808 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.698 -9.916 0.392 1.00 0.00 H new ATOM 58 N CYS A 5 -0.745 -6.120 -0.407 1.00 0.00 N ATOM 59 CA CYS A 5 -1.249 -4.766 -0.397 1.00 0.00 C ATOM 60 C CYS A 5 -1.866 -4.404 -1.736 1.00 0.00 C ATOM 61 O CYS A 5 -2.804 -3.625 -1.798 1.00 0.00 O ATOM 62 CB CYS A 5 -0.122 -3.817 -0.021 1.00 0.00 C ATOM 63 SG CYS A 5 0.762 -4.344 1.478 1.00 0.00 S ATOM 0 H CYS A 5 0.262 -6.196 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.041 -4.680 0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.583 -3.749 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.529 -2.818 0.134 1.00 0.00 H new ATOM 68 N SER A 6 -1.349 -5.000 -2.802 1.00 0.00 N ATOM 69 CA SER A 6 -1.880 -4.767 -4.143 1.00 0.00 C ATOM 70 C SER A 6 -3.343 -5.191 -4.201 1.00 0.00 C ATOM 71 O SER A 6 -4.188 -4.520 -4.793 1.00 0.00 O ATOM 72 CB SER A 6 -1.074 -5.540 -5.188 1.00 0.00 C ATOM 73 OG SER A 6 0.109 -4.843 -5.539 1.00 0.00 O ATOM 0 H SER A 6 -0.563 -5.649 -2.767 1.00 0.00 H new ATOM 0 HA SER A 6 -1.802 -3.703 -4.365 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.817 -6.525 -4.798 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.684 -5.699 -6.078 1.00 0.00 H new ATOM 0 HG SER A 6 0.865 -5.206 -5.032 1.00 0.00 H new ATOM 79 N LEU A 7 -3.617 -6.319 -3.555 1.00 0.00 N ATOM 80 CA LEU A 7 -4.960 -6.888 -3.478 1.00 0.00 C ATOM 81 C LEU A 7 -5.851 -6.000 -2.635 1.00 0.00 C ATOM 82 O LEU A 7 -7.058 -5.898 -2.855 1.00 0.00 O ATOM 83 CB LEU A 7 -4.902 -8.276 -2.848 1.00 0.00 C ATOM 84 CG LEU A 7 -5.902 -9.290 -3.405 1.00 0.00 C ATOM 85 CD1 LEU A 7 -5.400 -10.709 -3.187 1.00 0.00 C ATOM 86 CD2 LEU A 7 -7.267 -9.101 -2.760 1.00 0.00 C ATOM 0 H LEU A 7 -2.910 -6.869 -3.067 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.366 -6.961 -4.487 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.896 -8.674 -2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.069 -8.177 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.002 -9.122 -4.477 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.124 -11.417 -3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.444 -10.839 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.271 -10.889 -2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.966 -9.831 -3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.183 -9.242 -1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.631 -8.095 -2.967 1.00 0.00 H new ATOM 98 N GLN A 8 -5.226 -5.373 -1.656 1.00 0.00 N ATOM 99 CA GLN A 8 -5.923 -4.489 -0.728 1.00 0.00 C ATOM 100 C GLN A 8 -6.069 -3.088 -1.323 1.00 0.00 C ATOM 101 O GLN A 8 -7.044 -2.387 -1.054 1.00 0.00 O ATOM 102 CB GLN A 8 -5.167 -4.404 0.604 1.00 0.00 C ATOM 103 CG GLN A 8 -4.624 -5.739 1.096 1.00 0.00 C ATOM 104 CD GLN A 8 -4.774 -5.908 2.596 1.00 0.00 C ATOM 105 OE1 GLN A 8 -4.758 -4.934 3.347 1.00 0.00 O ATOM 106 NE2 GLN A 8 -4.921 -7.151 3.039 1.00 0.00 N ATOM 0 H GLN A 8 -4.225 -5.459 -1.478 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.915 -4.904 -0.550 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.338 -3.705 0.495 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.833 -3.993 1.362 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.146 -6.550 0.588 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.571 -5.821 0.828 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -4.929 -7.930 2.380 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.026 -7.327 4.038 1.00 0.00 H new ATOM 115 N GLN A 9 -5.096 -2.695 -2.135 1.00 0.00 N ATOM 116 CA GLN A 9 -5.100 -1.393 -2.777 1.00 0.00 C ATOM 117 C GLN A 9 -4.487 -1.502 -4.174 1.00 0.00 C ATOM 118 O GLN A 9 -3.449 -2.138 -4.349 1.00 0.00 O ATOM 119 CB GLN A 9 -4.317 -0.382 -1.937 1.00 0.00 C ATOM 120 CG GLN A 9 -4.993 -0.027 -0.622 1.00 0.00 C ATOM 121 CD GLN A 9 -4.233 -0.543 0.590 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.567 -1.594 1.138 1.00 0.00 O ATOM 123 NE2 GLN A 9 -3.206 0.189 1.019 1.00 0.00 N ATOM 0 H GLN A 9 -4.285 -3.270 -2.365 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.130 -1.047 -2.865 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.326 -0.786 -1.729 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.174 0.528 -2.519 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.090 1.056 -0.550 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.002 -0.439 -0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.960 1.054 0.538 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.665 -0.116 1.828 1.00 0.00 H new ATOM 132 N PRO A 10 -5.124 -0.901 -5.193 1.00 0.00 N ATOM 133 CA PRO A 10 -4.628 -0.964 -6.572 1.00 0.00 C ATOM 134 C PRO A 10 -3.375 -0.124 -6.798 1.00 0.00 C ATOM 135 O PRO A 10 -3.244 0.980 -6.269 1.00 0.00 O ATOM 136 CB PRO A 10 -5.794 -0.412 -7.394 1.00 0.00 C ATOM 137 CG PRO A 10 -6.531 0.479 -6.457 1.00 0.00 C ATOM 138 CD PRO A 10 -6.379 -0.134 -5.092 1.00 0.00 C ATOM 0 HA PRO A 10 -4.332 -1.978 -6.842 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.438 0.138 -8.265 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.433 -1.214 -7.762 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.123 1.490 -6.478 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.582 0.554 -6.736 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.322 0.628 -4.315 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.223 -0.778 -4.846 1.00 0.00 H new ATOM 146 N GLY A 11 -2.467 -0.655 -7.613 1.00 0.00 N ATOM 147 CA GLY A 11 -1.232 0.056 -7.936 1.00 0.00 C ATOM 148 C GLY A 11 -0.204 0.080 -6.817 1.00 0.00 C ATOM 149 O GLY A 11 0.940 0.476 -7.044 1.00 0.00 O ATOM 0 H GLY A 11 -2.561 -1.568 -8.059 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.782 -0.405 -8.815 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.479 1.083 -8.206 1.00 0.00 H new ATOM 153 N CYS A 12 -0.591 -0.308 -5.604 1.00 0.00 N ATOM 154 CA CYS A 12 0.336 -0.279 -4.480 1.00 0.00 C ATOM 155 C CYS A 12 1.619 -1.034 -4.756 1.00 0.00 C ATOM 156 O CYS A 12 1.640 -2.254 -4.919 1.00 0.00 O ATOM 157 CB CYS A 12 -0.305 -0.910 -3.268 1.00 0.00 C ATOM 158 SG CYS A 12 0.699 -0.869 -1.749 1.00 0.00 S ATOM 0 H CYS A 12 -1.528 -0.642 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 12 0.575 0.771 -4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.251 -0.405 -3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.540 -1.949 -3.501 1.00 0.00 H new ATOM 163 N SER A 13 2.684 -0.274 -4.725 1.00 0.00 N ATOM 164 CA SER A 13 4.033 -0.784 -4.881 1.00 0.00 C ATOM 165 C SER A 13 4.342 -1.830 -3.819 1.00 0.00 C ATOM 166 O SER A 13 4.121 -1.594 -2.632 1.00 0.00 O ATOM 167 CB SER A 13 5.046 0.355 -4.816 1.00 0.00 C ATOM 168 OG SER A 13 6.373 -0.140 -4.791 1.00 0.00 O ATOM 0 H SER A 13 2.643 0.736 -4.588 1.00 0.00 H new ATOM 0 HA SER A 13 4.106 -1.258 -5.860 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.916 1.010 -5.677 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.863 0.957 -3.926 1.00 0.00 H new ATOM 0 HG SER A 13 7.002 0.611 -4.751 1.00 0.00 H new ATOM 174 N SER A 14 4.891 -2.960 -4.225 1.00 0.00 N ATOM 175 CA SER A 14 5.265 -3.994 -3.266 1.00 0.00 C ATOM 176 C SER A 14 6.283 -3.438 -2.279 1.00 0.00 C ATOM 177 O SER A 14 6.315 -3.812 -1.107 1.00 0.00 O ATOM 178 CB SER A 14 5.868 -5.186 -3.988 1.00 0.00 C ATOM 179 OG SER A 14 5.051 -5.604 -5.068 1.00 0.00 O ATOM 0 H SER A 14 5.088 -3.188 -5.200 1.00 0.00 H new ATOM 0 HA SER A 14 4.371 -4.313 -2.730 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.859 -4.925 -4.359 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.997 -6.011 -3.287 1.00 0.00 H new ATOM 0 HG SER A 14 4.118 -5.367 -4.883 1.00 0.00 H new ATOM 185 N ALA A 15 7.109 -2.531 -2.785 1.00 0.00 N ATOM 186 CA ALA A 15 8.144 -1.878 -2.001 1.00 0.00 C ATOM 187 C ALA A 15 7.542 -1.040 -0.887 1.00 0.00 C ATOM 188 O ALA A 15 8.245 -0.618 0.031 1.00 0.00 O ATOM 189 CB ALA A 15 9.033 -1.026 -2.895 1.00 0.00 C ATOM 0 H ALA A 15 7.077 -2.227 -3.758 1.00 0.00 H new ATOM 0 HA ALA A 15 8.757 -2.653 -1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.802 -0.545 -2.291 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.505 -1.658 -3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.429 -0.264 -3.388 1.00 0.00 H new ATOM 195 N CYS A 16 6.237 -0.811 -0.959 1.00 0.00 N ATOM 196 CA CYS A 16 5.565 -0.032 0.069 1.00 0.00 C ATOM 197 C CYS A 16 5.302 -0.926 1.270 1.00 0.00 C ATOM 198 O CYS A 16 5.117 -0.445 2.388 1.00 0.00 O ATOM 199 CB CYS A 16 4.232 0.540 -0.435 1.00 0.00 C ATOM 200 SG CYS A 16 4.380 1.943 -1.590 1.00 0.00 S ATOM 0 H CYS A 16 5.632 -1.148 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 16 6.209 0.804 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.675 -0.258 -0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.643 0.858 0.425 1.00 0.00 H new ATOM 205 N ALA A 17 5.306 -2.237 1.033 1.00 0.00 N ATOM 206 CA ALA A 17 5.085 -3.196 2.110 1.00 0.00 C ATOM 207 C ALA A 17 6.286 -3.257 3.049 1.00 0.00 C ATOM 208 O ALA A 17 7.396 -2.888 2.668 1.00 0.00 O ATOM 209 CB ALA A 17 4.766 -4.577 1.543 1.00 0.00 C ATOM 0 H ALA A 17 5.458 -2.654 0.115 1.00 0.00 H new ATOM 0 HA ALA A 17 4.227 -2.858 2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.604 -5.278 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.866 -4.520 0.931 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.600 -4.920 0.931 1.00 0.00 H new ATOM 215 N PRO A 18 6.082 -3.709 4.302 1.00 0.00 N ATOM 216 CA PRO A 18 4.769 -4.162 4.808 1.00 0.00 C ATOM 217 C PRO A 18 3.808 -3.032 5.209 1.00 0.00 C ATOM 218 O PRO A 18 2.664 -3.296 5.582 1.00 0.00 O ATOM 219 CB PRO A 18 5.153 -4.949 6.055 1.00 0.00 C ATOM 220 CG PRO A 18 6.395 -4.293 6.551 1.00 0.00 C ATOM 221 CD PRO A 18 7.141 -3.839 5.327 1.00 0.00 C ATOM 0 HA PRO A 18 4.230 -4.712 4.036 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.362 -4.915 6.804 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.326 -6.000 5.822 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.158 -3.449 7.199 1.00 0.00 H new ATOM 0 HG3 PRO A 18 6.995 -4.988 7.139 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.652 -2.892 5.498 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.900 -4.562 5.029 1.00 0.00 H new ATOM 229 N ALA A 19 4.265 -1.786 5.148 1.00 0.00 N ATOM 230 CA ALA A 19 3.438 -0.645 5.521 1.00 0.00 C ATOM 231 C ALA A 19 2.280 -0.473 4.559 1.00 0.00 C ATOM 232 O ALA A 19 1.111 -0.521 4.940 1.00 0.00 O ATOM 233 CB ALA A 19 4.279 0.623 5.583 1.00 0.00 C ATOM 0 H ALA A 19 5.207 -1.540 4.843 1.00 0.00 H new ATOM 0 HA ALA A 19 3.024 -0.835 6.511 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.647 1.466 5.863 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.069 0.500 6.324 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.725 0.812 4.606 1.00 0.00 H new ATOM 239 N CYS A 20 2.636 -0.279 3.303 1.00 0.00 N ATOM 240 CA CYS A 20 1.691 -0.101 2.241 1.00 0.00 C ATOM 241 C CYS A 20 0.699 1.020 2.545 1.00 0.00 C ATOM 242 O CYS A 20 -0.510 0.855 2.378 1.00 0.00 O ATOM 243 CB CYS A 20 0.960 -1.397 1.975 1.00 0.00 C ATOM 244 SG CYS A 20 2.051 -2.831 1.806 1.00 0.00 S ATOM 0 H CYS A 20 3.608 -0.242 2.997 1.00 0.00 H new ATOM 0 HA CYS A 20 2.244 0.189 1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.258 -1.581 2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.372 -1.291 1.064 1.00 0.00 H new ATOM 249 N ARG A 21 1.215 2.159 2.990 1.00 0.00 N ATOM 250 CA ARG A 21 0.362 3.305 3.314 1.00 0.00 C ATOM 251 C ARG A 21 -0.310 3.852 2.063 1.00 0.00 C ATOM 252 O ARG A 21 0.232 3.772 0.962 1.00 0.00 O ATOM 253 CB ARG A 21 1.155 4.417 4.012 1.00 0.00 C ATOM 254 CG ARG A 21 1.530 4.093 5.451 1.00 0.00 C ATOM 255 CD ARG A 21 2.656 4.985 5.950 1.00 0.00 C ATOM 256 NE ARG A 21 2.253 5.779 7.108 1.00 0.00 N ATOM 257 CZ ARG A 21 2.202 5.305 8.352 1.00 0.00 C ATOM 258 NH1 ARG A 21 2.529 4.043 8.602 1.00 0.00 N ATOM 259 NH2 ARG A 21 1.823 6.096 9.347 1.00 0.00 N ATOM 0 H ARG A 21 2.212 2.318 3.135 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.407 2.952 4.001 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.065 4.613 3.444 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.566 5.334 3.997 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.657 4.216 6.092 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.834 3.049 5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.516 4.370 6.214 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.974 5.650 5.147 1.00 0.00 H new ATOM 0 HE ARG A 21 1.995 6.754 6.955 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.821 3.431 7.840 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.488 3.685 9.556 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.571 7.066 9.159 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.784 5.734 10.300 1.00 0.00 H new ATOM 273 N LEU A 22 -1.501 4.405 2.252 1.00 0.00 N ATOM 274 CA LEU A 22 -2.284 4.973 1.158 1.00 0.00 C ATOM 275 C LEU A 22 -1.416 5.832 0.258 1.00 0.00 C ATOM 276 O LEU A 22 -1.344 5.623 -0.953 1.00 0.00 O ATOM 277 CB LEU A 22 -3.452 5.809 1.699 1.00 0.00 C ATOM 278 CG LEU A 22 -4.297 6.505 0.630 1.00 0.00 C ATOM 279 CD1 LEU A 22 -4.986 5.478 -0.256 1.00 0.00 C ATOM 280 CD2 LEU A 22 -5.320 7.425 1.277 1.00 0.00 C ATOM 0 H LEU A 22 -1.952 4.473 3.164 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.683 4.144 0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.101 5.161 2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.055 6.565 2.377 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.637 7.109 0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.583 5.990 -1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.235 4.858 -0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.634 4.848 0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.913 7.912 0.503 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.976 6.842 1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.806 8.181 1.870 1.00 0.00 H new ATOM 292 N SER A 23 -0.760 6.799 0.869 1.00 0.00 N ATOM 293 CA SER A 23 0.114 7.713 0.145 1.00 0.00 C ATOM 294 C SER A 23 1.192 6.962 -0.635 1.00 0.00 C ATOM 295 O SER A 23 1.708 7.464 -1.629 1.00 0.00 O ATOM 296 CB SER A 23 0.769 8.698 1.116 1.00 0.00 C ATOM 297 OG SER A 23 1.226 9.854 0.438 1.00 0.00 O ATOM 0 H SER A 23 -0.814 6.976 1.872 1.00 0.00 H new ATOM 0 HA SER A 23 -0.501 8.260 -0.570 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.053 8.984 1.887 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.605 8.214 1.621 1.00 0.00 H new ATOM 0 HG SER A 23 1.639 10.468 1.080 1.00 0.00 H new ATOM 303 N CYS A 24 1.554 5.775 -0.165 1.00 0.00 N ATOM 304 CA CYS A 24 2.595 4.987 -0.817 1.00 0.00 C ATOM 305 C CYS A 24 2.019 4.011 -1.831 1.00 0.00 C ATOM 306 O CYS A 24 2.553 3.868 -2.929 1.00 0.00 O ATOM 307 CB CYS A 24 3.441 4.234 0.228 1.00 0.00 C ATOM 308 SG CYS A 24 4.980 3.491 -0.422 1.00 0.00 S ATOM 0 H CYS A 24 1.145 5.338 0.661 1.00 0.00 H new ATOM 0 HA CYS A 24 3.236 5.684 -1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.699 4.924 1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.831 3.445 0.668 1.00 0.00 H new ATOM 313 N CYS A 25 0.936 3.327 -1.479 1.00 0.00 N ATOM 314 CA CYS A 25 0.345 2.379 -2.396 1.00 0.00 C ATOM 315 C CYS A 25 -0.045 3.034 -3.713 1.00 0.00 C ATOM 316 O CYS A 25 0.530 2.741 -4.762 1.00 0.00 O ATOM 317 CB CYS A 25 -0.845 1.676 -1.741 1.00 0.00 C ATOM 318 SG CYS A 25 -0.351 0.390 -0.566 1.00 0.00 S ATOM 0 H CYS A 25 0.461 3.413 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 25 1.097 1.626 -2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.457 2.416 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.469 1.231 -2.517 1.00 0.00 H new ATOM 323 N SER A 26 -1.018 3.914 -3.657 1.00 0.00 N ATOM 324 CA SER A 26 -1.485 4.604 -4.848 1.00 0.00 C ATOM 325 C SER A 26 -0.516 5.679 -5.315 1.00 0.00 C ATOM 326 O SER A 26 -0.263 5.834 -6.509 1.00 0.00 O ATOM 327 CB SER A 26 -2.878 5.167 -4.611 1.00 0.00 C ATOM 328 OG SER A 26 -2.851 6.247 -3.696 1.00 0.00 O ATOM 0 H SER A 26 -1.506 4.173 -2.799 1.00 0.00 H new ATOM 0 HA SER A 26 -1.537 3.875 -5.657 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.303 5.501 -5.558 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.529 4.381 -4.229 1.00 0.00 H new ATOM 0 HG SER A 26 -2.375 5.976 -2.884 1.00 0.00 H new ATOM 334 N LEU A 27 -0.001 6.431 -4.360 1.00 0.00 N ATOM 335 CA LEU A 27 0.924 7.523 -4.648 1.00 0.00 C ATOM 336 C LEU A 27 2.351 7.188 -4.221 1.00 0.00 C ATOM 337 O LEU A 27 3.034 8.012 -3.612 1.00 0.00 O ATOM 338 CB LEU A 27 0.454 8.796 -3.941 1.00 0.00 C ATOM 339 CG LEU A 27 1.197 10.073 -4.337 1.00 0.00 C ATOM 340 CD1 LEU A 27 0.540 10.717 -5.547 1.00 0.00 C ATOM 341 CD2 LEU A 27 1.239 11.047 -3.168 1.00 0.00 C ATOM 0 H LEU A 27 -0.207 6.308 -3.369 1.00 0.00 H new ATOM 0 HA LEU A 27 0.931 7.679 -5.727 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.608 8.935 -4.145 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.556 8.654 -2.865 1.00 0.00 H new ATOM 0 HG LEU A 27 2.221 9.810 -4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.081 11.624 -5.815 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.560 10.021 -6.386 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.494 10.968 -5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.771 11.950 -3.466 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.222 11.305 -2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.754 10.584 -2.327 1.00 0.00 H new ATOM 353 N GLY A 28 2.801 5.982 -4.544 1.00 0.00 N ATOM 354 CA GLY A 28 4.147 5.578 -4.181 1.00 0.00 C ATOM 355 C GLY A 28 4.632 4.383 -4.978 1.00 0.00 C ATOM 356 O GLY A 28 4.135 3.264 -4.734 1.00 0.00 O ATOM 357 OXT GLY A 28 5.510 4.567 -5.847 1.00 0.00 O ATOM 0 H GLY A 28 2.261 5.279 -5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.828 6.415 -4.337 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.176 5.337 -3.118 1.00 0.00 H new TER 361 GLY A 28