USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 5 SER OG : rot 41:sc= 0.138 USER MOD Single : A 9 SER OG : rot 43:sc= 1.2 USER MOD Single : A 15 LYS NZ :NH3+ 176:sc= 2.83 (180deg=2.71) USER MOD Single : A 19 GLN : amide:sc= -0.0169 K(o=-0.017,f=-5.2!) USER MOD Single : A 22 LYS NZ :NH3+ 139:sc= 1.24 (180deg=0.49) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 25 LYS NZ :NH3+ -175:sc= 0.817 (180deg=0.796) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0336 K(o=-0.034,f=-3.9!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -3.221 -4.784 4.883 1.00 0.00 N ATOM 24 CA ALA A 3 -4.154 -4.294 5.911 1.00 0.00 C ATOM 25 C ALA A 3 -4.513 -2.798 5.941 1.00 0.00 C ATOM 26 O ALA A 3 -5.210 -2.343 6.853 1.00 0.00 O ATOM 27 CB ALA A 3 -3.612 -4.737 7.271 1.00 0.00 C ATOM 0 HA ALA A 3 -5.113 -4.738 5.644 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.280 -4.390 8.059 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.549 -5.825 7.301 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.620 -4.312 7.423 1.00 0.00 H new ATOM 33 N ILE A 4 -4.050 -2.022 4.970 1.00 0.00 N ATOM 34 CA ILE A 4 -4.288 -0.580 4.891 1.00 0.00 C ATOM 35 C ILE A 4 -5.589 -0.241 4.165 1.00 0.00 C ATOM 36 O ILE A 4 -6.195 -1.076 3.487 1.00 0.00 O ATOM 37 CB ILE A 4 -3.112 0.121 4.193 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.927 -0.398 2.750 1.00 0.00 C ATOM 39 CG2 ILE A 4 -1.828 -0.013 5.016 1.00 0.00 C ATOM 40 CD1 ILE A 4 -2.014 0.499 1.929 1.00 0.00 C ATOM 0 H ILE A 4 -3.487 -2.381 4.199 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.377 -0.220 5.916 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.345 1.183 4.123 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.513 -1.406 2.779 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.900 -0.467 2.263 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.011 0.491 4.500 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.975 0.442 5.996 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.583 -1.068 5.139 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.915 0.093 0.922 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.440 1.501 1.876 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.032 0.547 2.400 1.00 0.00 H new ATOM 52 N SER A 5 -5.969 1.027 4.246 1.00 0.00 N ATOM 53 CA SER A 5 -7.026 1.603 3.421 1.00 0.00 C ATOM 54 C SER A 5 -6.471 1.983 2.043 1.00 0.00 C ATOM 55 O SER A 5 -5.772 2.984 1.876 1.00 0.00 O ATOM 56 CB SER A 5 -7.707 2.778 4.133 1.00 0.00 C ATOM 57 OG SER A 5 -6.792 3.779 4.538 1.00 0.00 O ATOM 0 H SER A 5 -5.548 1.693 4.893 1.00 0.00 H new ATOM 0 HA SER A 5 -7.802 0.854 3.263 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.450 3.219 3.468 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.242 2.406 5.007 1.00 0.00 H new ATOM 0 HG SER A 5 -6.124 3.916 3.834 1.00 0.00 H new ATOM 63 N CYS A 6 -6.780 1.189 1.018 1.00 0.00 N ATOM 64 CA CYS A 6 -6.512 1.528 -0.387 1.00 0.00 C ATOM 65 C CYS A 6 -7.054 2.923 -0.790 1.00 0.00 C ATOM 66 O CYS A 6 -6.441 3.593 -1.620 1.00 0.00 O ATOM 67 CB CYS A 6 -7.124 0.421 -1.253 1.00 0.00 C ATOM 68 SG CYS A 6 -6.983 0.615 -3.049 1.00 0.00 S ATOM 0 H CYS A 6 -7.229 0.281 1.137 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.434 1.589 -0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.657 -0.524 -0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.182 0.339 -1.002 1.00 0.00 H new ATOM 73 N VAL A 7 -8.142 3.411 -0.171 1.00 0.00 N ATOM 74 CA VAL A 7 -8.703 4.755 -0.440 1.00 0.00 C ATOM 75 C VAL A 7 -8.015 5.909 0.280 1.00 0.00 C ATOM 76 O VAL A 7 -8.254 7.060 -0.075 1.00 0.00 O ATOM 77 CB VAL A 7 -10.196 4.848 -0.078 1.00 0.00 C ATOM 78 CG1 VAL A 7 -11.013 3.738 -0.756 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.509 4.897 1.425 1.00 0.00 C ATOM 0 H VAL A 7 -8.662 2.887 0.533 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.534 4.863 -1.511 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.499 5.819 -0.468 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.062 3.836 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.916 3.824 -1.838 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.642 2.765 -0.435 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.587 4.962 1.570 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.132 3.994 1.905 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.030 5.770 1.868 1.00 0.00 H new ATOM 89 N GLY A 8 -7.208 5.614 1.302 1.00 0.00 N ATOM 90 CA GLY A 8 -6.670 6.571 2.269 1.00 0.00 C ATOM 91 C GLY A 8 -6.274 7.938 1.726 1.00 0.00 C ATOM 92 O GLY A 8 -6.941 8.937 2.004 1.00 0.00 O ATOM 0 H GLY A 8 -6.899 4.659 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.413 6.718 3.053 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.794 6.124 2.740 1.00 0.00 H new ATOM 96 N SER A 9 -5.177 7.991 0.970 1.00 0.00 N ATOM 97 CA SER A 9 -4.748 9.210 0.258 1.00 0.00 C ATOM 98 C SER A 9 -3.769 8.863 -0.876 1.00 0.00 C ATOM 99 O SER A 9 -4.102 9.093 -2.044 1.00 0.00 O ATOM 100 CB SER A 9 -4.159 10.225 1.245 1.00 0.00 C ATOM 101 OG SER A 9 -5.187 10.970 1.865 1.00 0.00 O ATOM 0 H SER A 9 -4.556 7.194 0.830 1.00 0.00 H new ATOM 0 HA SER A 9 -5.618 9.675 -0.205 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.572 9.705 2.002 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.480 10.898 0.721 1.00 0.00 H new ATOM 0 HG SER A 9 -5.920 10.370 2.116 1.00 0.00 H new ATOM 107 N PRO A 10 -2.595 8.266 -0.585 1.00 0.00 N ATOM 108 CA PRO A 10 -1.781 7.625 -1.612 1.00 0.00 C ATOM 109 C PRO A 10 -2.426 6.274 -1.970 1.00 0.00 C ATOM 110 O PRO A 10 -3.380 5.850 -1.308 1.00 0.00 O ATOM 111 CB PRO A 10 -0.413 7.421 -0.955 1.00 0.00 C ATOM 112 CG PRO A 10 -0.796 7.125 0.492 1.00 0.00 C ATOM 113 CD PRO A 10 -1.983 8.061 0.724 1.00 0.00 C ATOM 0 HA PRO A 10 -1.696 8.207 -2.529 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.138 6.597 -1.408 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.215 8.308 -1.037 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.071 6.080 0.632 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.024 7.334 1.179 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.695 7.622 1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.655 9.007 1.154 1.00 0.00 H new ATOM 121 N GLU A 11 -1.853 5.538 -2.923 1.00 0.00 N ATOM 122 CA GLU A 11 -2.234 4.148 -3.198 1.00 0.00 C ATOM 123 C GLU A 11 -1.816 3.223 -2.034 1.00 0.00 C ATOM 124 O GLU A 11 -2.566 3.050 -1.070 1.00 0.00 O ATOM 125 CB GLU A 11 -1.680 3.678 -4.558 1.00 0.00 C ATOM 126 CG GLU A 11 -2.147 4.505 -5.765 1.00 0.00 C ATOM 127 CD GLU A 11 -1.540 3.977 -7.075 1.00 0.00 C ATOM 128 OE1 GLU A 11 -0.291 3.882 -7.177 1.00 0.00 O ATOM 129 OE2 GLU A 11 -2.299 3.692 -8.030 1.00 0.00 O ATOM 0 H GLU A 11 -1.110 5.888 -3.528 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.320 4.095 -3.270 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.591 3.702 -4.519 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.971 2.639 -4.713 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.235 4.476 -5.829 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.863 5.548 -5.625 1.00 0.00 H new ATOM 136 N CYS A 12 -0.608 2.643 -2.063 1.00 0.00 N ATOM 137 CA CYS A 12 -0.218 1.572 -1.128 1.00 0.00 C ATOM 138 C CYS A 12 1.240 1.583 -0.617 1.00 0.00 C ATOM 139 O CYS A 12 1.400 1.628 0.604 1.00 0.00 O ATOM 140 CB CYS A 12 -0.609 0.212 -1.725 1.00 0.00 C ATOM 141 SG CYS A 12 -2.356 0.049 -2.176 1.00 0.00 S ATOM 0 H CYS A 12 0.122 2.898 -2.728 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.778 1.772 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.002 0.033 -2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.360 -0.569 -1.006 1.00 0.00 H new ATOM 146 N PRO A 13 2.297 1.599 -1.461 1.00 0.00 N ATOM 147 CA PRO A 13 3.702 1.565 -1.027 1.00 0.00 C ATOM 148 C PRO A 13 4.079 2.538 0.112 1.00 0.00 C ATOM 149 O PRO A 13 4.711 2.098 1.077 1.00 0.00 O ATOM 150 CB PRO A 13 4.551 1.834 -2.278 1.00 0.00 C ATOM 151 CG PRO A 13 3.620 1.667 -3.468 1.00 0.00 C ATOM 152 CD PRO A 13 2.209 1.604 -2.907 1.00 0.00 C ATOM 0 HA PRO A 13 3.889 0.586 -0.587 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.974 2.838 -2.253 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.387 1.138 -2.338 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.724 2.501 -4.162 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.858 0.759 -4.022 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.625 2.458 -3.249 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.699 0.708 -3.260 1.00 0.00 H new ATOM 160 N PRO A 14 3.664 3.825 0.095 1.00 0.00 N ATOM 161 CA PRO A 14 4.005 4.764 1.167 1.00 0.00 C ATOM 162 C PRO A 14 3.112 4.611 2.415 1.00 0.00 C ATOM 163 O PRO A 14 3.423 5.169 3.467 1.00 0.00 O ATOM 164 CB PRO A 14 3.875 6.149 0.530 1.00 0.00 C ATOM 165 CG PRO A 14 2.727 5.947 -0.450 1.00 0.00 C ATOM 166 CD PRO A 14 2.957 4.531 -0.973 1.00 0.00 C ATOM 0 HA PRO A 14 5.010 4.579 1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.649 6.917 1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.792 6.453 0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.758 6.042 0.040 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.751 6.682 -1.255 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.012 4.042 -1.207 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.545 4.543 -1.891 1.00 0.00 H new ATOM 174 N LYS A 15 2.009 3.853 2.321 1.00 0.00 N ATOM 175 CA LYS A 15 1.028 3.635 3.400 1.00 0.00 C ATOM 176 C LYS A 15 1.239 2.298 4.133 1.00 0.00 C ATOM 177 O LYS A 15 0.899 2.190 5.310 1.00 0.00 O ATOM 178 CB LYS A 15 -0.392 3.778 2.822 1.00 0.00 C ATOM 179 CG LYS A 15 -1.438 4.117 3.903 1.00 0.00 C ATOM 180 CD LYS A 15 -2.895 4.124 3.415 1.00 0.00 C ATOM 181 CE LYS A 15 -3.128 5.092 2.253 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.570 4.404 1.017 1.00 0.00 N ATOM 0 H LYS A 15 1.765 3.357 1.464 1.00 0.00 H new ATOM 0 HA LYS A 15 1.173 4.397 4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.394 4.559 2.061 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.674 2.849 2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.346 3.396 4.715 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.205 5.097 4.319 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.174 3.117 3.104 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.549 4.395 4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.878 5.828 2.543 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.207 5.639 2.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.778 5.110 0.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.816 3.770 0.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.426 3.849 1.216 1.00 0.00 H new ATOM 196 N CYS A 16 1.823 1.292 3.468 1.00 0.00 N ATOM 197 CA CYS A 16 2.077 -0.056 4.009 1.00 0.00 C ATOM 198 C CYS A 16 2.926 -0.065 5.304 1.00 0.00 C ATOM 199 O CYS A 16 2.765 -0.971 6.129 1.00 0.00 O ATOM 200 CB CYS A 16 2.728 -0.917 2.906 1.00 0.00 C ATOM 201 SG CYS A 16 1.581 -1.663 1.702 1.00 0.00 S ATOM 0 H CYS A 16 2.144 1.395 2.505 1.00 0.00 H new ATOM 0 HA CYS A 16 1.116 -0.478 4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.443 -0.299 2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.295 -1.716 3.383 1.00 0.00 H new ATOM 206 N ARG A 17 3.781 0.951 5.513 1.00 0.00 N ATOM 207 CA ARG A 17 4.505 1.233 6.767 1.00 0.00 C ATOM 208 C ARG A 17 4.739 2.732 6.985 1.00 0.00 C ATOM 209 O ARG A 17 4.631 3.514 6.044 1.00 0.00 O ATOM 210 CB ARG A 17 5.828 0.451 6.804 1.00 0.00 C ATOM 211 CG ARG A 17 6.869 0.968 5.799 1.00 0.00 C ATOM 212 CD ARG A 17 8.104 0.071 5.707 1.00 0.00 C ATOM 213 NE ARG A 17 8.733 -0.175 7.011 1.00 0.00 N ATOM 214 CZ ARG A 17 9.967 -0.567 7.248 1.00 0.00 C ATOM 215 NH1 ARG A 17 10.910 -0.618 6.354 1.00 0.00 N ATOM 216 NH2 ARG A 17 10.288 -0.928 8.446 1.00 0.00 N ATOM 0 H ARG A 17 3.996 1.628 4.781 1.00 0.00 H new ATOM 0 HA ARG A 17 3.875 0.898 7.591 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.246 0.505 7.809 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.626 -0.600 6.599 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.408 1.046 4.814 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.177 1.973 6.087 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.821 -0.882 5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.832 0.532 5.040 1.00 0.00 H new ATOM 0 HE ARG A 17 8.144 -0.024 7.830 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.716 -0.342 5.391 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.844 -0.934 6.615 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.590 -0.906 9.189 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.239 -1.235 8.649 1.00 0.00 H new ATOM 230 N ALA A 18 5.130 3.108 8.200 1.00 0.00 N ATOM 231 CA ALA A 18 5.253 4.492 8.688 1.00 0.00 C ATOM 232 C ALA A 18 6.265 5.388 7.931 1.00 0.00 C ATOM 233 O ALA A 18 6.187 6.619 7.986 1.00 0.00 O ATOM 234 CB ALA A 18 5.650 4.379 10.165 1.00 0.00 C ATOM 0 H ALA A 18 5.384 2.425 8.913 1.00 0.00 H new ATOM 0 HA ALA A 18 4.299 4.993 8.523 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.758 5.377 10.590 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.878 3.835 10.709 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.597 3.845 10.247 1.00 0.00 H new ATOM 240 N GLN A 19 7.227 4.768 7.245 1.00 0.00 N ATOM 241 CA GLN A 19 8.290 5.383 6.438 1.00 0.00 C ATOM 242 C GLN A 19 8.227 4.999 4.940 1.00 0.00 C ATOM 243 O GLN A 19 9.135 5.303 4.164 1.00 0.00 O ATOM 244 CB GLN A 19 9.651 5.076 7.073 1.00 0.00 C ATOM 245 CG GLN A 19 9.946 3.575 7.191 1.00 0.00 C ATOM 246 CD GLN A 19 9.351 2.935 8.446 1.00 0.00 C ATOM 247 OE1 GLN A 19 8.247 2.408 8.431 1.00 0.00 O ATOM 248 NE2 GLN A 19 10.024 2.977 9.572 1.00 0.00 N ATOM 0 H GLN A 19 7.291 3.750 7.236 1.00 0.00 H new ATOM 0 HA GLN A 19 8.136 6.462 6.444 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.435 5.547 6.479 1.00 0.00 H new ATOM 0 HB3 GLN A 19 9.690 5.525 8.065 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.553 3.065 6.311 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.025 3.424 7.192 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.946 3.413 9.599 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.625 2.573 10.420 1.00 0.00 H new ATOM 257 N GLY A 20 7.168 4.284 4.545 1.00 0.00 N ATOM 258 CA GLY A 20 6.953 3.737 3.203 1.00 0.00 C ATOM 259 C GLY A 20 7.908 2.609 2.801 1.00 0.00 C ATOM 260 O GLY A 20 8.963 2.410 3.402 1.00 0.00 O ATOM 0 H GLY A 20 6.403 4.061 5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.930 3.366 3.138 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.046 4.546 2.478 1.00 0.00 H new ATOM 264 N CYS A 21 7.507 1.814 1.809 1.00 0.00 N ATOM 265 CA CYS A 21 8.278 0.668 1.316 1.00 0.00 C ATOM 266 C CYS A 21 7.965 0.327 -0.153 1.00 0.00 C ATOM 267 O CYS A 21 7.417 1.155 -0.880 1.00 0.00 O ATOM 268 CB CYS A 21 8.013 -0.522 2.241 1.00 0.00 C ATOM 269 SG CYS A 21 9.538 -1.428 2.589 1.00 0.00 S ATOM 0 H CYS A 21 6.624 1.948 1.316 1.00 0.00 H new ATOM 0 HA CYS A 21 9.338 0.924 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.574 -0.170 3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.286 -1.191 1.779 1.00 0.00 H new ATOM 274 N LYS A 22 8.349 -0.880 -0.591 1.00 0.00 N ATOM 275 CA LYS A 22 8.215 -1.363 -1.975 1.00 0.00 C ATOM 276 C LYS A 22 6.752 -1.549 -2.436 1.00 0.00 C ATOM 277 O LYS A 22 5.804 -1.406 -1.669 1.00 0.00 O ATOM 278 CB LYS A 22 9.066 -2.627 -2.189 1.00 0.00 C ATOM 279 CG LYS A 22 10.519 -2.510 -1.694 1.00 0.00 C ATOM 280 CD LYS A 22 11.378 -3.639 -2.290 1.00 0.00 C ATOM 281 CE LYS A 22 12.636 -3.955 -1.476 1.00 0.00 C ATOM 282 NZ LYS A 22 12.316 -4.630 -0.196 1.00 0.00 N ATOM 0 H LYS A 22 8.775 -1.570 0.027 1.00 0.00 H new ATOM 0 HA LYS A 22 8.604 -0.575 -2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.588 -3.462 -1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.076 -2.867 -3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.931 -1.542 -1.979 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.545 -2.560 -0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.771 -4.541 -2.369 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.672 -3.363 -3.303 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.298 -4.590 -2.065 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.178 -3.031 -1.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.006 -5.388 -0.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.357 -3.939 0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.360 -5.037 -0.248 1.00 0.00 H new ATOM 296 N ASN A 23 6.599 -1.893 -3.713 1.00 0.00 N ATOM 297 CA ASN A 23 5.341 -1.862 -4.470 1.00 0.00 C ATOM 298 C ASN A 23 4.212 -2.801 -3.996 1.00 0.00 C ATOM 299 O ASN A 23 4.468 -3.838 -3.377 1.00 0.00 O ATOM 300 CB ASN A 23 5.663 -2.060 -5.957 1.00 0.00 C ATOM 301 CG ASN A 23 6.317 -0.861 -6.624 1.00 0.00 C ATOM 302 OD1 ASN A 23 6.656 0.146 -6.014 1.00 0.00 O ATOM 303 ND2 ASN A 23 6.500 -0.952 -7.916 1.00 0.00 N ATOM 0 H ASN A 23 7.384 -2.217 -4.278 1.00 0.00 H new ATOM 0 HA ASN A 23 4.908 -0.880 -4.280 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.321 -2.922 -6.062 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.741 -2.297 -6.487 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.929 -0.180 -8.426 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.214 -1.795 -8.413 1.00 0.00 H new ATOM 310 N GLY A 24 2.959 -2.453 -4.337 1.00 0.00 N ATOM 311 CA GLY A 24 1.751 -3.172 -3.908 1.00 0.00 C ATOM 312 C GLY A 24 0.478 -2.946 -4.743 1.00 0.00 C ATOM 313 O GLY A 24 0.392 -1.993 -5.521 1.00 0.00 O ATOM 0 H GLY A 24 2.756 -1.648 -4.930 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.973 -4.239 -3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.536 -2.891 -2.877 1.00 0.00 H new ATOM 317 N LYS A 25 -0.520 -3.821 -4.546 1.00 0.00 N ATOM 318 CA LYS A 25 -1.747 -3.965 -5.354 1.00 0.00 C ATOM 319 C LYS A 25 -3.029 -4.060 -4.505 1.00 0.00 C ATOM 320 O LYS A 25 -3.063 -4.738 -3.473 1.00 0.00 O ATOM 321 CB LYS A 25 -1.542 -5.184 -6.274 1.00 0.00 C ATOM 322 CG LYS A 25 -2.693 -5.518 -7.237 1.00 0.00 C ATOM 323 CD LYS A 25 -3.649 -6.585 -6.684 1.00 0.00 C ATOM 324 CE LYS A 25 -4.772 -6.837 -7.699 1.00 0.00 C ATOM 325 NZ LYS A 25 -5.977 -7.407 -7.057 1.00 0.00 N ATOM 0 H LYS A 25 -0.493 -4.487 -3.774 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.904 -3.066 -5.951 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.641 -5.018 -6.864 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.357 -6.057 -5.648 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.256 -4.609 -7.450 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.278 -5.865 -8.183 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.106 -7.510 -6.489 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.069 -6.255 -5.734 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.032 -5.901 -8.193 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.416 -7.517 -8.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.681 -7.642 -7.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.718 -8.269 -6.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.381 -6.712 -6.397 1.00 0.00 H new ATOM 339 N CYS A 26 -4.086 -3.380 -4.955 1.00 0.00 N ATOM 340 CA CYS A 26 -5.362 -3.202 -4.250 1.00 0.00 C ATOM 341 C CYS A 26 -6.396 -4.308 -4.564 1.00 0.00 C ATOM 342 O CYS A 26 -6.301 -4.995 -5.583 1.00 0.00 O ATOM 343 CB CYS A 26 -5.866 -1.783 -4.566 1.00 0.00 C ATOM 344 SG CYS A 26 -7.408 -1.245 -3.768 1.00 0.00 S ATOM 0 H CYS A 26 -4.077 -2.916 -5.863 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.208 -3.306 -3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.081 -1.078 -4.292 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.001 -1.706 -5.645 1.00 0.00 H new ATOM 349 N MET A 27 -7.379 -4.502 -3.680 1.00 0.00 N ATOM 350 CA MET A 27 -8.480 -5.465 -3.843 1.00 0.00 C ATOM 351 C MET A 27 -9.817 -4.839 -3.389 1.00 0.00 C ATOM 352 O MET A 27 -10.141 -3.731 -3.818 1.00 0.00 O ATOM 353 CB MET A 27 -8.078 -6.791 -3.154 1.00 0.00 C ATOM 354 CG MET A 27 -8.944 -8.004 -3.532 1.00 0.00 C ATOM 355 SD MET A 27 -9.087 -8.313 -5.314 1.00 0.00 S ATOM 356 CE MET A 27 -10.242 -9.711 -5.291 1.00 0.00 C ATOM 0 H MET A 27 -7.435 -3.980 -2.805 1.00 0.00 H new ATOM 0 HA MET A 27 -8.655 -5.715 -4.889 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.040 -7.012 -3.402 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.125 -6.651 -2.074 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.528 -8.892 -3.056 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.943 -7.861 -3.121 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.444 -10.033 -6.313 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.803 -10.536 -4.730 1.00 0.00 H new ATOM 0 HE3 MET A 27 -11.174 -9.405 -4.816 1.00 0.00 H new ATOM 366 N ASN A 28 -10.590 -5.501 -2.521 1.00 0.00 N ATOM 367 CA ASN A 28 -11.836 -5.012 -1.912 1.00 0.00 C ATOM 368 C ASN A 28 -11.531 -3.950 -0.833 1.00 0.00 C ATOM 369 O ASN A 28 -11.553 -4.233 0.367 1.00 0.00 O ATOM 370 CB ASN A 28 -12.636 -6.219 -1.377 1.00 0.00 C ATOM 371 CG ASN A 28 -11.939 -7.053 -0.302 1.00 0.00 C ATOM 372 OD1 ASN A 28 -10.723 -7.219 -0.276 1.00 0.00 O ATOM 373 ND2 ASN A 28 -12.700 -7.628 0.597 1.00 0.00 N ATOM 0 H ASN A 28 -10.352 -6.442 -2.207 1.00 0.00 H new ATOM 0 HA ASN A 28 -12.456 -4.510 -2.655 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -13.580 -5.855 -0.973 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.879 -6.871 -2.216 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.282 -8.214 1.319 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.710 -7.489 0.574 1.00 0.00 H new ATOM 380 N ARG A 29 -11.160 -2.745 -1.281 1.00 0.00 N ATOM 381 CA ARG A 29 -10.575 -1.596 -0.570 1.00 0.00 C ATOM 382 C ARG A 29 -9.419 -1.864 0.421 1.00 0.00 C ATOM 383 O ARG A 29 -8.886 -0.915 0.998 1.00 0.00 O ATOM 384 CB ARG A 29 -11.684 -0.656 -0.090 1.00 0.00 C ATOM 385 CG ARG A 29 -12.692 -1.356 0.821 1.00 0.00 C ATOM 386 CD ARG A 29 -13.497 -0.335 1.599 1.00 0.00 C ATOM 387 NE ARG A 29 -14.334 0.538 0.761 1.00 0.00 N ATOM 388 CZ ARG A 29 -14.882 1.671 1.151 1.00 0.00 C ATOM 389 NH1 ARG A 29 -14.746 2.150 2.354 1.00 0.00 N ATOM 390 NH2 ARG A 29 -15.596 2.358 0.317 1.00 0.00 N ATOM 0 H ARG A 29 -11.276 -2.523 -2.270 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.985 -1.060 -1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.238 0.183 0.444 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.205 -0.244 -0.954 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.360 -1.978 0.225 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.170 -2.019 1.511 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.136 -0.858 2.311 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.813 0.284 2.180 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.504 0.242 -0.200 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.194 1.643 3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.192 3.033 2.605 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -15.732 2.021 -0.636 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.023 3.236 0.613 1.00 0.00 H new ATOM 404 N LYS A 30 -8.962 -3.113 0.564 1.00 0.00 N ATOM 405 CA LYS A 30 -7.695 -3.493 1.216 1.00 0.00 C ATOM 406 C LYS A 30 -6.560 -3.452 0.177 1.00 0.00 C ATOM 407 O LYS A 30 -6.820 -3.369 -1.027 1.00 0.00 O ATOM 408 CB LYS A 30 -7.807 -4.883 1.869 1.00 0.00 C ATOM 409 CG LYS A 30 -8.879 -4.979 2.971 1.00 0.00 C ATOM 410 CD LYS A 30 -8.705 -6.222 3.862 1.00 0.00 C ATOM 411 CE LYS A 30 -8.715 -7.532 3.060 1.00 0.00 C ATOM 412 NZ LYS A 30 -8.442 -8.719 3.905 1.00 0.00 N ATOM 0 H LYS A 30 -9.481 -3.920 0.217 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.472 -2.783 2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.030 -5.618 1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.840 -5.151 2.294 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.838 -4.084 3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.867 -5.002 2.510 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.766 -6.143 4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.504 -6.248 4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.685 -7.650 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.968 -7.475 2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.460 -9.576 3.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.506 -8.622 4.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.169 -8.793 4.645 1.00 0.00 H new ATOM 426 N CYS A 31 -5.301 -3.515 0.613 1.00 0.00 N ATOM 427 CA CYS A 31 -4.139 -3.537 -0.286 1.00 0.00 C ATOM 428 C CYS A 31 -2.979 -4.369 0.270 1.00 0.00 C ATOM 429 O CYS A 31 -2.801 -4.408 1.486 1.00 0.00 O ATOM 430 CB CYS A 31 -3.660 -2.104 -0.531 1.00 0.00 C ATOM 431 SG CYS A 31 -2.706 -1.929 -2.053 1.00 0.00 S ATOM 0 H CYS A 31 -5.054 -3.552 1.602 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.458 -4.004 -1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.524 -1.440 -0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.050 -1.782 0.313 1.00 0.00 H new ATOM 436 N LYS A 32 -2.167 -4.969 -0.612 1.00 0.00 N ATOM 437 CA LYS A 32 -1.038 -5.847 -0.321 1.00 0.00 C ATOM 438 C LYS A 32 0.243 -5.328 -0.983 1.00 0.00 C ATOM 439 O LYS A 32 0.270 -5.152 -2.196 1.00 0.00 O ATOM 440 CB LYS A 32 -1.453 -7.216 -0.886 1.00 0.00 C ATOM 441 CG LYS A 32 -0.369 -8.287 -0.846 1.00 0.00 C ATOM 442 CD LYS A 32 0.077 -8.582 0.583 1.00 0.00 C ATOM 443 CE LYS A 32 0.938 -9.823 0.480 1.00 0.00 C ATOM 444 NZ LYS A 32 1.370 -10.311 1.808 1.00 0.00 N ATOM 0 H LYS A 32 -2.296 -4.841 -1.616 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.817 -5.901 0.745 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.318 -7.575 -0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.773 -7.083 -1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.743 -9.201 -1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.488 -7.960 -1.435 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.638 -7.746 1.001 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.779 -8.749 1.236 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.382 -10.609 -0.031 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.815 -9.606 -0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.957 -11.162 1.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.923 -9.572 2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.534 -10.543 2.381 1.00 0.00 H new ATOM 458 N CYS A 33 1.310 -5.117 -0.218 1.00 0.00 N ATOM 459 CA CYS A 33 2.657 -4.823 -0.715 1.00 0.00 C ATOM 460 C CYS A 33 3.440 -6.134 -0.949 1.00 0.00 C ATOM 461 O CYS A 33 3.594 -6.953 -0.041 1.00 0.00 O ATOM 462 CB CYS A 33 3.354 -3.809 0.212 1.00 0.00 C ATOM 463 SG CYS A 33 2.730 -2.100 0.059 1.00 0.00 S ATOM 0 H CYS A 33 1.263 -5.146 0.800 1.00 0.00 H new ATOM 0 HA CYS A 33 2.607 -4.340 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.234 -4.136 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.423 -3.814 -0.002 1.00 0.00 H new ATOM 468 N TYR A 34 3.912 -6.351 -2.183 1.00 0.00 N ATOM 469 CA TYR A 34 4.489 -7.622 -2.657 1.00 0.00 C ATOM 470 C TYR A 34 5.943 -7.855 -2.230 1.00 0.00 C ATOM 471 O TYR A 34 6.348 -8.995 -2.010 1.00 0.00 O ATOM 472 CB TYR A 34 4.459 -7.655 -4.196 1.00 0.00 C ATOM 473 CG TYR A 34 3.099 -7.747 -4.857 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.229 -8.802 -4.519 1.00 0.00 C ATOM 475 CD2 TYR A 34 2.749 -6.848 -5.884 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.015 -8.964 -5.206 1.00 0.00 C ATOM 477 CE2 TYR A 34 1.535 -7.015 -6.582 1.00 0.00 C ATOM 478 CZ TYR A 34 0.668 -8.075 -6.244 1.00 0.00 C ATOM 479 OH TYR A 34 -0.479 -8.273 -6.945 1.00 0.00 O ATOM 0 H TYR A 34 3.904 -5.628 -2.903 1.00 0.00 H new ATOM 0 HA TYR A 34 3.879 -8.404 -2.204 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.954 -6.756 -4.564 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.055 -8.505 -4.528 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.496 -9.488 -3.729 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.410 -6.032 -6.136 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.347 -9.770 -4.939 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.269 -6.332 -7.375 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.572 -7.573 -7.624 1.00 0.00 H new ATOM 489 N TYR A 35 6.731 -6.779 -2.167 1.00 0.00 N ATOM 490 CA TYR A 35 8.193 -6.830 -1.992 1.00 0.00 C ATOM 491 C TYR A 35 8.684 -6.190 -0.683 1.00 0.00 C ATOM 492 O TYR A 35 9.890 -6.018 -0.490 1.00 0.00 O ATOM 493 CB TYR A 35 8.871 -6.277 -3.258 1.00 0.00 C ATOM 494 CG TYR A 35 8.325 -6.806 -4.573 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.237 -8.194 -4.798 1.00 0.00 C ATOM 496 CD2 TYR A 35 7.877 -5.906 -5.560 1.00 0.00 C ATOM 497 CE1 TYR A 35 7.666 -8.683 -5.987 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.311 -6.391 -6.754 1.00 0.00 C ATOM 499 CZ TYR A 35 7.193 -7.782 -6.965 1.00 0.00 C ATOM 500 OH TYR A 35 6.620 -8.247 -8.107 1.00 0.00 O ATOM 0 H TYR A 35 6.369 -5.828 -2.237 1.00 0.00 H new ATOM 0 HA TYR A 35 8.492 -7.872 -1.876 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.777 -5.191 -3.255 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.936 -6.505 -3.208 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.609 -8.885 -4.056 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.968 -4.842 -5.400 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.590 -9.748 -6.151 1.00 0.00 H new ATOM 0 HE2 TYR A 35 6.967 -5.699 -7.509 1.00 0.00 H new ATOM 0 HH TYR A 35 6.350 -7.491 -8.669 1.00 0.00 H new ATOM 510 N CYS A 36 7.753 -5.815 0.201 1.00 0.00 N ATOM 511 CA CYS A 36 8.026 -5.401 1.578 1.00 0.00 C ATOM 512 C CYS A 36 6.890 -5.780 2.544 1.00 0.00 C ATOM 513 O CYS A 36 5.781 -5.201 2.464 1.00 0.00 O ATOM 514 CB CYS A 36 8.330 -3.907 1.566 1.00 0.00 C ATOM 515 SG CYS A 36 8.884 -3.250 3.152 1.00 0.00 S ATOM 516 OXT CYS A 36 7.129 -6.668 3.396 1.00 0.00 O ATOM 0 H CYS A 36 6.760 -5.791 -0.031 1.00 0.00 H new ATOM 0 HA CYS A 36 8.893 -5.939 1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.097 -3.710 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.435 -3.368 1.255 1.00 0.00 H new