USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 6 SER OG : rot 107:sc= 1.1 USER MOD Set 1.2: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 1 VAL N :NH3+ 180:sc= -0.733 (180deg=-0.7) USER MOD Set 2.2: A 28 SER OG : rot -8:sc= 0.408 USER MOD Single : A 2 SER OG : rot 180:sc= -0.075 USER MOD Single : A 4 THR OG1 : rot 87:sc= 0.12 USER MOD Single : A 7 LYS NZ :NH3+ -107:sc= -2.08! (180deg=-2.96!) USER MOD Single : A 15 LYS NZ :NH3+ -141:sc= -3.48! (180deg=-6.59!) USER MOD Single : A 16 GLN :FLIP amide:sc= -2.31 F(o=-3.3,f=-2.3) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.602 K(o=-0.6,f=-2.2) USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= 1.2 (180deg=1.08) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0.11) USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= -0.11 (180deg=-0.648) USER MOD Single : A 30 LYS NZ :NH3+ 138:sc= 0.036 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.404 -0.362 -0.767 1.00 1.00 N ATOM 2 CA VAL A 1 2.712 0.241 -1.144 1.00 1.00 C ATOM 3 C VAL A 1 3.751 -0.855 -1.369 1.00 1.00 C ATOM 4 O VAL A 1 4.728 -0.973 -0.653 1.00 1.00 O ATOM 5 CB VAL A 1 3.175 1.228 -0.012 1.00 1.00 C ATOM 6 CG1 VAL A 1 2.193 2.417 0.051 1.00 1.00 C ATOM 7 CG2 VAL A 1 3.216 0.546 1.373 1.00 1.00 C ATOM 0 H1 VAL A 1 0.704 0.393 -0.616 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.078 -0.989 -1.530 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.515 -0.911 0.109 1.00 1.00 H new ATOM 0 HA VAL A 1 2.603 0.798 -2.074 1.00 1.00 H new ATOM 0 HB VAL A 1 4.184 1.562 -0.254 1.00 1.00 H new ATOM 0 HG11 VAL A 1 2.507 3.107 0.834 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.187 2.935 -0.908 1.00 1.00 H new ATOM 0 HG13 VAL A 1 1.191 2.050 0.271 1.00 1.00 H new ATOM 0 HG21 VAL A 1 3.541 1.266 2.124 1.00 1.00 H new ATOM 0 HG22 VAL A 1 2.221 0.180 1.628 1.00 1.00 H new ATOM 0 HG23 VAL A 1 3.914 -0.291 1.346 1.00 1.00 H new ATOM 19 N SER A 2 3.487 -1.642 -2.388 1.00 1.00 N ATOM 20 CA SER A 2 4.379 -2.786 -2.772 1.00 1.00 C ATOM 21 C SER A 2 5.856 -2.436 -2.629 1.00 1.00 C ATOM 22 O SER A 2 6.338 -1.509 -3.254 1.00 1.00 O ATOM 23 CB SER A 2 4.087 -3.178 -4.232 1.00 1.00 C ATOM 24 OG SER A 2 2.715 -3.544 -4.232 1.00 1.00 O ATOM 0 H SER A 2 2.667 -1.535 -2.986 1.00 1.00 H new ATOM 0 HA SER A 2 4.171 -3.617 -2.098 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.277 -2.347 -4.912 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.719 -4.005 -4.555 1.00 1.00 H new ATOM 0 HG SER A 2 2.447 -3.809 -5.137 1.00 1.00 H new ATOM 30 N CYS A 3 6.518 -3.203 -1.801 1.00 1.00 N ATOM 31 CA CYS A 3 7.980 -2.964 -1.563 1.00 1.00 C ATOM 32 C CYS A 3 8.786 -4.196 -2.000 1.00 1.00 C ATOM 33 O CYS A 3 8.232 -5.114 -2.570 1.00 1.00 O ATOM 34 CB CYS A 3 8.153 -2.681 -0.080 1.00 1.00 C ATOM 35 SG CYS A 3 7.585 -4.032 0.954 1.00 1.00 S ATOM 0 H CYS A 3 6.115 -3.982 -1.280 1.00 1.00 H new ATOM 0 HA CYS A 3 8.346 -2.118 -2.144 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.205 -2.487 0.128 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.605 -1.775 0.179 1.00 1.00 H new ATOM 40 N THR A 4 10.067 -4.185 -1.724 1.00 1.00 N ATOM 41 CA THR A 4 10.937 -5.343 -2.112 1.00 1.00 C ATOM 42 C THR A 4 11.604 -5.957 -0.875 1.00 1.00 C ATOM 43 O THR A 4 11.619 -7.163 -0.718 1.00 1.00 O ATOM 44 CB THR A 4 12.005 -4.832 -3.096 1.00 1.00 C ATOM 45 OG1 THR A 4 11.258 -4.253 -4.160 1.00 1.00 O ATOM 46 CG2 THR A 4 12.764 -5.994 -3.763 1.00 1.00 C ATOM 0 H THR A 4 10.550 -3.424 -1.246 1.00 1.00 H new ATOM 0 HA THR A 4 10.332 -6.119 -2.582 1.00 1.00 H new ATOM 0 HB THR A 4 12.704 -4.178 -2.575 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.050 -3.320 -3.944 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.509 -5.595 -4.451 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.260 -6.592 -2.998 1.00 1.00 H new ATOM 0 HG23 THR A 4 12.061 -6.619 -4.313 1.00 1.00 H new ATOM 54 N GLY A 5 12.133 -5.098 -0.045 1.00 1.00 N ATOM 55 CA GLY A 5 12.819 -5.550 1.195 1.00 1.00 C ATOM 56 C GLY A 5 12.625 -4.565 2.353 1.00 1.00 C ATOM 57 O GLY A 5 11.987 -3.535 2.221 1.00 1.00 O ATOM 0 H GLY A 5 12.117 -4.087 -0.178 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.436 -6.529 1.484 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.884 -5.670 0.996 1.00 1.00 H new ATOM 61 N SER A 6 13.209 -4.929 3.470 1.00 1.00 N ATOM 62 CA SER A 6 13.125 -4.076 4.695 1.00 1.00 C ATOM 63 C SER A 6 13.965 -2.792 4.488 1.00 1.00 C ATOM 64 O SER A 6 14.059 -1.973 5.374 1.00 1.00 O ATOM 65 CB SER A 6 13.660 -4.893 5.895 1.00 1.00 C ATOM 66 OG SER A 6 13.500 -4.067 7.043 1.00 1.00 O ATOM 0 H SER A 6 13.745 -5.789 3.585 1.00 1.00 H new ATOM 0 HA SER A 6 12.093 -3.782 4.889 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.108 -5.826 6.007 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.707 -5.158 5.749 1.00 1.00 H new ATOM 0 HG SER A 6 12.767 -4.412 7.595 1.00 1.00 H new ATOM 72 N LYS A 7 14.536 -2.668 3.316 1.00 1.00 N ATOM 73 CA LYS A 7 15.393 -1.508 2.911 1.00 1.00 C ATOM 74 C LYS A 7 14.479 -0.672 2.029 1.00 1.00 C ATOM 75 O LYS A 7 14.519 0.531 2.063 1.00 1.00 O ATOM 76 CB LYS A 7 16.615 -1.998 2.114 1.00 1.00 C ATOM 77 CG LYS A 7 17.698 -2.612 3.050 1.00 1.00 C ATOM 78 CD LYS A 7 17.178 -3.788 3.915 1.00 1.00 C ATOM 79 CE LYS A 7 16.536 -4.867 3.023 1.00 1.00 C ATOM 80 NZ LYS A 7 16.161 -6.054 3.839 1.00 1.00 N ATOM 0 H LYS A 7 14.436 -3.367 2.580 1.00 1.00 H new ATOM 0 HA LYS A 7 15.783 -0.950 3.762 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.299 -2.743 1.383 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.044 -1.166 1.556 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.534 -2.960 2.444 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.083 -1.832 3.707 1.00 1.00 H new ATOM 0 HD2 LYS A 7 18.001 -4.220 4.485 1.00 1.00 H new ATOM 0 HD3 LYS A 7 16.448 -3.422 4.637 1.00 1.00 H new ATOM 0 HE2 LYS A 7 15.652 -4.462 2.529 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.233 -5.162 2.238 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.818 -6.835 3.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.210 -5.811 4.849 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 15.192 -6.347 3.600 1.00 1.00 H new ATOM 94 N ASP A 8 13.686 -1.367 1.250 1.00 1.00 N ATOM 95 CA ASP A 8 12.713 -0.699 0.335 1.00 1.00 C ATOM 96 C ASP A 8 11.869 0.072 1.357 1.00 1.00 C ATOM 97 O ASP A 8 11.527 1.217 1.147 1.00 1.00 O ATOM 98 CB ASP A 8 11.891 -1.774 -0.366 1.00 1.00 C ATOM 99 CG ASP A 8 10.980 -1.167 -1.453 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.160 -0.339 -1.093 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.156 -1.573 -2.592 1.00 1.00 O ATOM 0 H ASP A 8 13.673 -2.386 1.210 1.00 1.00 H new ATOM 0 HA ASP A 8 13.134 -0.074 -0.453 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.559 -2.508 -0.817 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.282 -2.304 0.367 1.00 1.00 H new ATOM 106 N CYS A 9 11.580 -0.611 2.431 1.00 1.00 N ATOM 107 CA CYS A 9 10.784 -0.045 3.562 1.00 1.00 C ATOM 108 C CYS A 9 11.600 0.994 4.340 1.00 1.00 C ATOM 109 O CYS A 9 11.007 1.899 4.898 1.00 1.00 O ATOM 110 CB CYS A 9 10.387 -1.135 4.547 1.00 1.00 C ATOM 111 SG CYS A 9 9.032 -2.265 4.159 1.00 1.00 S ATOM 0 H CYS A 9 11.875 -1.577 2.577 1.00 1.00 H new ATOM 0 HA CYS A 9 9.898 0.415 3.124 1.00 1.00 H new ATOM 0 HB2 CYS A 9 11.273 -1.744 4.729 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.139 -0.644 5.488 1.00 1.00 H new ATOM 116 N TYR A 10 12.910 0.867 4.380 1.00 1.00 N ATOM 117 CA TYR A 10 13.737 1.875 5.121 1.00 1.00 C ATOM 118 C TYR A 10 13.712 3.307 4.563 1.00 1.00 C ATOM 119 O TYR A 10 13.790 4.250 5.329 1.00 1.00 O ATOM 120 CB TYR A 10 15.174 1.390 5.152 1.00 1.00 C ATOM 121 CG TYR A 10 15.433 0.281 6.212 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.524 -0.030 7.216 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.618 -0.414 6.159 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.800 -1.028 8.124 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.890 -1.413 7.075 1.00 1.00 C ATOM 126 CZ TYR A 10 15.983 -1.729 8.063 1.00 1.00 C ATOM 127 OH TYR A 10 16.251 -2.728 8.976 1.00 1.00 O ATOM 0 H TYR A 10 13.436 0.115 3.935 1.00 1.00 H new ATOM 0 HA TYR A 10 13.288 1.946 6.112 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.442 1.009 4.166 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.830 2.236 5.356 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.594 0.515 7.285 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.343 -0.177 5.395 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.079 -1.263 8.893 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.824 -1.952 7.016 1.00 1.00 H new ATOM 0 HH TYR A 10 17.129 -3.118 8.785 1.00 1.00 H new ATOM 137 N ALA A 11 13.609 3.455 3.269 1.00 1.00 N ATOM 138 CA ALA A 11 13.579 4.825 2.666 1.00 1.00 C ATOM 139 C ALA A 11 12.309 5.616 3.089 1.00 1.00 C ATOM 140 O ALA A 11 12.435 6.757 3.491 1.00 1.00 O ATOM 141 CB ALA A 11 13.642 4.685 1.131 1.00 1.00 C ATOM 0 H ALA A 11 13.544 2.687 2.601 1.00 1.00 H new ATOM 0 HA ALA A 11 14.438 5.390 3.030 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.621 5.674 0.674 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.563 4.175 0.850 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.786 4.107 0.783 1.00 1.00 H new ATOM 147 N PRO A 12 11.132 5.022 3.008 1.00 1.00 N ATOM 148 CA PRO A 12 9.867 5.693 3.411 1.00 1.00 C ATOM 149 C PRO A 12 9.942 5.744 4.929 1.00 1.00 C ATOM 150 O PRO A 12 9.724 6.787 5.502 1.00 1.00 O ATOM 151 CB PRO A 12 8.759 4.800 2.851 1.00 1.00 C ATOM 152 CG PRO A 12 9.380 3.404 2.951 1.00 1.00 C ATOM 153 CD PRO A 12 10.861 3.642 2.541 1.00 1.00 C ATOM 0 HA PRO A 12 9.690 6.705 3.046 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.841 4.879 3.433 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.508 5.060 1.823 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.302 3.000 3.960 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.887 2.696 2.285 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.529 2.921 3.012 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.999 3.548 1.464 1.00 1.00 H new ATOM 161 N CYS A 13 10.243 4.610 5.520 1.00 1.00 N ATOM 162 CA CYS A 13 10.367 4.507 7.031 1.00 1.00 C ATOM 163 C CYS A 13 11.030 5.769 7.592 1.00 1.00 C ATOM 164 O CYS A 13 10.546 6.445 8.484 1.00 1.00 O ATOM 165 CB CYS A 13 11.227 3.298 7.339 1.00 1.00 C ATOM 166 SG CYS A 13 12.115 3.091 8.901 1.00 1.00 S ATOM 0 H CYS A 13 10.412 3.736 5.023 1.00 1.00 H new ATOM 0 HA CYS A 13 9.382 4.407 7.487 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.583 2.425 7.232 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.975 3.241 6.548 1.00 1.00 H new ATOM 171 N ARG A 14 12.163 5.985 6.983 1.00 1.00 N ATOM 172 CA ARG A 14 13.041 7.148 7.301 1.00 1.00 C ATOM 173 C ARG A 14 12.282 8.445 7.011 1.00 1.00 C ATOM 174 O ARG A 14 12.085 9.238 7.913 1.00 1.00 O ATOM 175 CB ARG A 14 14.294 7.042 6.450 1.00 1.00 C ATOM 176 CG ARG A 14 15.246 8.153 6.696 1.00 1.00 C ATOM 177 CD ARG A 14 16.518 7.966 5.853 1.00 1.00 C ATOM 178 NE ARG A 14 17.424 9.122 6.124 1.00 1.00 N ATOM 179 CZ ARG A 14 17.770 9.920 5.152 1.00 1.00 C ATOM 180 NH1 ARG A 14 16.933 10.844 4.769 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.940 9.768 4.598 1.00 1.00 N ATOM 0 H ARG A 14 12.530 5.379 6.249 1.00 1.00 H new ATOM 0 HA ARG A 14 13.324 7.150 8.354 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.789 6.093 6.655 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.014 7.035 5.397 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.775 9.105 6.449 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.506 8.190 7.754 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.010 7.028 6.109 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.269 7.917 4.793 1.00 1.00 H new ATOM 0 HE ARG A 14 17.772 9.287 7.068 1.00 1.00 H new ATOM 0 HH11 ARG A 14 16.026 10.933 5.228 1.00 1.00 H new ATOM 0 HH12 ARG A 14 17.185 11.478 4.011 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.568 9.034 4.926 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.227 10.383 3.837 1.00 1.00 H new ATOM 195 N LYS A 15 11.889 8.610 5.769 1.00 1.00 N ATOM 196 CA LYS A 15 11.132 9.832 5.337 1.00 1.00 C ATOM 197 C LYS A 15 10.065 10.241 6.372 1.00 1.00 C ATOM 198 O LYS A 15 9.933 11.400 6.711 1.00 1.00 O ATOM 199 CB LYS A 15 10.451 9.550 3.977 1.00 1.00 C ATOM 200 CG LYS A 15 9.813 10.860 3.439 1.00 1.00 C ATOM 201 CD LYS A 15 9.123 10.672 2.062 1.00 1.00 C ATOM 202 CE LYS A 15 7.874 9.764 2.161 1.00 1.00 C ATOM 203 NZ LYS A 15 8.261 8.335 2.300 1.00 1.00 N ATOM 0 H LYS A 15 12.064 7.937 5.023 1.00 1.00 H new ATOM 0 HA LYS A 15 11.840 10.656 5.247 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.182 9.169 3.264 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.687 8.781 4.093 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.081 11.225 4.160 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.584 11.625 3.352 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.834 11.645 1.665 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.832 10.238 1.357 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.269 10.065 3.016 1.00 1.00 H new ATOM 0 HE3 LYS A 15 7.256 9.892 1.272 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.611 7.744 1.743 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.233 8.203 1.953 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.210 8.057 3.301 1.00 1.00 H new ATOM 217 N GLN A 16 9.343 9.250 6.833 1.00 1.00 N ATOM 218 CA GLN A 16 8.264 9.464 7.836 1.00 1.00 C ATOM 219 C GLN A 16 8.844 9.826 9.204 1.00 1.00 C ATOM 220 O GLN A 16 8.661 10.932 9.675 1.00 1.00 O ATOM 221 CB GLN A 16 7.426 8.173 7.954 1.00 1.00 C ATOM 222 CG GLN A 16 6.823 7.794 6.592 1.00 1.00 C ATOM 223 CD GLN A 16 6.131 6.435 6.733 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.732 5.372 6.266 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 5.046 6.323 7.267 1.00 1.00 N flip ATOM 0 H GLN A 16 9.463 8.279 6.546 1.00 1.00 H new ATOM 0 HA GLN A 16 7.638 10.293 7.505 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.052 7.359 8.320 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.629 8.316 8.684 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.109 8.552 6.269 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.603 7.746 5.832 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.571 7.147 7.634 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.610 5.404 7.349 1.00 1.00 H new ATOM 234 N THR A 17 9.525 8.874 9.792 1.00 1.00 N ATOM 235 CA THR A 17 10.139 9.067 11.126 1.00 1.00 C ATOM 236 C THR A 17 11.545 8.467 11.282 1.00 1.00 C ATOM 237 O THR A 17 12.434 9.124 11.787 1.00 1.00 O ATOM 238 CB THR A 17 9.150 8.478 12.170 1.00 1.00 C ATOM 239 OG1 THR A 17 9.780 8.654 13.435 1.00 1.00 O ATOM 240 CG2 THR A 17 8.958 6.949 12.013 1.00 1.00 C ATOM 0 H THR A 17 9.680 7.951 9.386 1.00 1.00 H new ATOM 0 HA THR A 17 10.300 10.134 11.277 1.00 1.00 H new ATOM 0 HB THR A 17 8.184 8.968 12.053 1.00 1.00 H new ATOM 0 HG1 THR A 17 9.200 8.301 14.141 1.00 1.00 H new ATOM 0 HG21 THR A 17 8.258 6.591 12.767 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.564 6.732 11.020 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.917 6.447 12.141 1.00 1.00 H new ATOM 248 N GLY A 18 11.697 7.242 10.846 1.00 1.00 N ATOM 249 CA GLY A 18 13.014 6.544 10.954 1.00 1.00 C ATOM 250 C GLY A 18 12.801 5.384 11.924 1.00 1.00 C ATOM 251 O GLY A 18 13.293 5.390 13.037 1.00 1.00 O ATOM 0 H GLY A 18 10.956 6.690 10.415 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.344 6.182 9.980 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.785 7.222 11.320 1.00 1.00 H new ATOM 255 N CYS A 19 12.064 4.419 11.445 1.00 1.00 N ATOM 256 CA CYS A 19 11.741 3.200 12.247 1.00 1.00 C ATOM 257 C CYS A 19 13.015 2.338 12.427 1.00 1.00 C ATOM 258 O CYS A 19 13.885 2.379 11.579 1.00 1.00 O ATOM 259 CB CYS A 19 10.667 2.414 11.483 1.00 1.00 C ATOM 260 SG CYS A 19 11.207 1.620 9.946 1.00 1.00 S ATOM 0 H CYS A 19 11.662 4.424 10.508 1.00 1.00 H new ATOM 0 HA CYS A 19 11.376 3.473 13.237 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.268 1.646 12.145 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.846 3.092 11.250 1.00 1.00 H new ATOM 265 N PRO A 20 13.104 1.586 13.507 1.00 1.00 N ATOM 266 CA PRO A 20 14.232 0.637 13.743 1.00 1.00 C ATOM 267 C PRO A 20 14.379 -0.357 12.590 1.00 1.00 C ATOM 268 O PRO A 20 15.295 -0.248 11.797 1.00 1.00 O ATOM 269 CB PRO A 20 13.885 0.000 15.102 1.00 1.00 C ATOM 270 CG PRO A 20 12.342 0.137 15.184 1.00 1.00 C ATOM 271 CD PRO A 20 12.123 1.550 14.628 1.00 1.00 C ATOM 0 HA PRO A 20 15.213 1.111 13.776 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.198 -1.043 15.148 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.378 0.517 15.925 1.00 1.00 H new ATOM 0 HG2 PRO A 20 11.832 -0.620 14.589 1.00 1.00 H new ATOM 0 HG3 PRO A 20 11.976 0.038 16.206 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.100 1.700 14.282 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.324 2.319 15.373 1.00 1.00 H new ATOM 279 N ASN A 21 13.470 -1.297 12.537 1.00 1.00 N ATOM 280 CA ASN A 21 13.466 -2.340 11.485 1.00 1.00 C ATOM 281 C ASN A 21 12.072 -2.361 10.843 1.00 1.00 C ATOM 282 O ASN A 21 11.109 -1.953 11.462 1.00 1.00 O ATOM 283 CB ASN A 21 13.812 -3.691 12.142 1.00 1.00 C ATOM 284 CG ASN A 21 13.976 -4.776 11.066 1.00 1.00 C ATOM 285 OD1 ASN A 21 13.025 -5.229 10.459 1.00 1.00 O ATOM 286 ND2 ASN A 21 15.174 -5.220 10.798 1.00 1.00 N ATOM 0 H ASN A 21 12.706 -1.381 13.208 1.00 1.00 H new ATOM 0 HA ASN A 21 14.203 -2.139 10.708 1.00 1.00 H new ATOM 0 HB2 ASN A 21 14.732 -3.598 12.719 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.025 -3.977 12.840 1.00 1.00 H new ATOM 0 HD21 ASN A 21 15.304 -5.939 10.086 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.980 -4.848 11.300 1.00 1.00 H new ATOM 293 N ALA A 22 12.007 -2.838 9.626 1.00 1.00 N ATOM 294 CA ALA A 22 10.701 -2.906 8.898 1.00 1.00 C ATOM 295 C ALA A 22 10.413 -4.315 8.354 1.00 1.00 C ATOM 296 O ALA A 22 11.286 -5.159 8.285 1.00 1.00 O ATOM 297 CB ALA A 22 10.740 -1.903 7.748 1.00 1.00 C ATOM 0 H ALA A 22 12.809 -3.186 9.100 1.00 1.00 H new ATOM 0 HA ALA A 22 9.900 -2.665 9.597 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.796 -1.937 7.204 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.894 -0.900 8.145 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.557 -2.155 7.073 1.00 1.00 H new ATOM 303 N LYS A 23 9.170 -4.506 7.984 1.00 1.00 N ATOM 304 CA LYS A 23 8.687 -5.809 7.422 1.00 1.00 C ATOM 305 C LYS A 23 8.215 -5.444 6.007 1.00 1.00 C ATOM 306 O LYS A 23 7.376 -4.574 5.880 1.00 1.00 O ATOM 307 CB LYS A 23 7.514 -6.300 8.293 1.00 1.00 C ATOM 308 CG LYS A 23 7.071 -7.783 8.094 1.00 1.00 C ATOM 309 CD LYS A 23 7.018 -8.305 6.635 1.00 1.00 C ATOM 310 CE LYS A 23 8.368 -8.962 6.274 1.00 1.00 C ATOM 311 NZ LYS A 23 8.300 -9.561 4.913 1.00 1.00 N ATOM 0 H LYS A 23 8.447 -3.790 8.050 1.00 1.00 H new ATOM 0 HA LYS A 23 9.436 -6.601 7.403 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.786 -6.163 9.340 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.654 -5.658 8.100 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.752 -8.420 8.659 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.082 -7.904 8.535 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.209 -9.027 6.525 1.00 1.00 H new ATOM 0 HD3 LYS A 23 6.807 -7.483 5.951 1.00 1.00 H new ATOM 0 HE2 LYS A 23 9.164 -8.219 6.313 1.00 1.00 H new ATOM 0 HE3 LYS A 23 8.614 -9.731 7.006 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 8.935 -10.383 4.863 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 7.325 -9.864 4.716 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 8.592 -8.855 4.208 1.00 1.00 H new ATOM 325 N CYS A 24 8.738 -6.086 4.994 1.00 1.00 N ATOM 326 CA CYS A 24 8.307 -5.754 3.593 1.00 1.00 C ATOM 327 C CYS A 24 7.615 -6.868 2.793 1.00 1.00 C ATOM 328 O CYS A 24 8.051 -8.002 2.797 1.00 1.00 O ATOM 329 CB CYS A 24 9.516 -5.313 2.790 1.00 1.00 C ATOM 330 SG CYS A 24 9.190 -5.252 1.014 1.00 1.00 S ATOM 0 H CYS A 24 9.440 -6.822 5.070 1.00 1.00 H new ATOM 0 HA CYS A 24 7.556 -4.977 3.733 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.833 -4.328 3.131 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.343 -5.998 2.980 1.00 1.00 H new ATOM 335 N ILE A 25 6.550 -6.485 2.124 1.00 1.00 N ATOM 336 CA ILE A 25 5.763 -7.422 1.288 1.00 1.00 C ATOM 337 C ILE A 25 5.683 -6.808 -0.124 1.00 1.00 C ATOM 338 O ILE A 25 5.600 -5.600 -0.279 1.00 1.00 O ATOM 339 CB ILE A 25 4.346 -7.583 1.900 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.448 -7.678 3.461 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.765 -8.903 1.364 1.00 1.00 C ATOM 342 CD1 ILE A 25 3.058 -7.535 4.083 1.00 1.00 C ATOM 0 H ILE A 25 6.192 -5.530 2.130 1.00 1.00 H new ATOM 0 HA ILE A 25 6.225 -8.408 1.243 1.00 1.00 H new ATOM 0 HB ILE A 25 3.719 -6.732 1.635 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.888 -8.633 3.748 1.00 1.00 H new ATOM 0 HG13 ILE A 25 5.107 -6.897 3.839 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.766 -9.053 1.773 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.710 -8.861 0.276 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.407 -9.731 1.663 1.00 1.00 H new ATOM 0 HD11 ILE A 25 3.136 -7.602 5.168 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.634 -6.569 3.809 1.00 1.00 H new ATOM 0 HD13 ILE A 25 2.411 -8.332 3.716 1.00 1.00 H new ATOM 354 N ASN A 26 5.684 -7.662 -1.119 1.00 1.00 N ATOM 355 CA ASN A 26 5.617 -7.184 -2.544 1.00 1.00 C ATOM 356 C ASN A 26 4.240 -6.642 -2.957 1.00 1.00 C ATOM 357 O ASN A 26 3.909 -6.530 -4.122 1.00 1.00 O ATOM 358 CB ASN A 26 6.023 -8.362 -3.453 1.00 1.00 C ATOM 359 CG ASN A 26 7.460 -8.784 -3.105 1.00 1.00 C ATOM 360 OD1 ASN A 26 8.396 -8.025 -3.240 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.671 -9.991 -2.656 1.00 1.00 N ATOM 0 H ASN A 26 5.728 -8.675 -1.009 1.00 1.00 H new ATOM 0 HA ASN A 26 6.299 -6.340 -2.647 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.339 -9.199 -3.313 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.959 -8.070 -4.501 1.00 1.00 H new ATOM 0 HD21 ASN A 26 8.618 -10.290 -2.422 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.889 -10.636 -2.539 1.00 1.00 H new ATOM 368 N LYS A 27 3.488 -6.322 -1.941 1.00 1.00 N ATOM 369 CA LYS A 27 2.125 -5.771 -2.053 1.00 1.00 C ATOM 370 C LYS A 27 2.085 -4.476 -1.235 1.00 1.00 C ATOM 371 O LYS A 27 1.524 -3.490 -1.671 1.00 1.00 O ATOM 372 CB LYS A 27 1.102 -6.764 -1.490 1.00 1.00 C ATOM 373 CG LYS A 27 0.908 -7.970 -2.459 1.00 1.00 C ATOM 374 CD LYS A 27 1.936 -9.105 -2.208 1.00 1.00 C ATOM 375 CE LYS A 27 1.563 -9.890 -0.934 1.00 1.00 C ATOM 376 NZ LYS A 27 0.255 -10.586 -1.116 1.00 1.00 N ATOM 0 H LYS A 27 3.796 -6.433 -0.975 1.00 1.00 H new ATOM 0 HA LYS A 27 1.878 -5.582 -3.098 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.436 -7.124 -0.517 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.148 -6.260 -1.334 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.101 -8.366 -2.344 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.999 -7.623 -3.488 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.961 -9.779 -3.065 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.936 -8.684 -2.104 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.341 -10.619 -0.707 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.505 -9.210 -0.084 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.202 -11.399 -0.470 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.521 -9.926 -0.907 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 0.172 -10.918 -2.098 1.00 1.00 H new ATOM 390 N SER A 28 2.690 -4.535 -0.077 1.00 1.00 N ATOM 391 CA SER A 28 2.746 -3.369 0.844 1.00 1.00 C ATOM 392 C SER A 28 3.876 -3.564 1.851 1.00 1.00 C ATOM 393 O SER A 28 4.479 -4.613 1.939 1.00 1.00 O ATOM 394 CB SER A 28 1.414 -3.231 1.616 1.00 1.00 C ATOM 395 OG SER A 28 0.442 -2.901 0.634 1.00 1.00 O ATOM 0 H SER A 28 3.160 -5.369 0.275 1.00 1.00 H new ATOM 0 HA SER A 28 2.920 -2.469 0.254 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.158 -4.159 2.126 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.481 -2.456 2.379 1.00 1.00 H new ATOM 0 HG SER A 28 0.887 -2.730 -0.222 1.00 1.00 H new ATOM 401 N CYS A 29 4.124 -2.518 2.590 1.00 1.00 N ATOM 402 CA CYS A 29 5.175 -2.537 3.624 1.00 1.00 C ATOM 403 C CYS A 29 4.588 -2.266 5.005 1.00 1.00 C ATOM 404 O CYS A 29 3.486 -1.773 5.150 1.00 1.00 O ATOM 405 CB CYS A 29 6.209 -1.488 3.335 1.00 1.00 C ATOM 406 SG CYS A 29 7.406 -1.178 4.659 1.00 1.00 S ATOM 0 H CYS A 29 3.624 -1.632 2.511 1.00 1.00 H new ATOM 0 HA CYS A 29 5.630 -3.527 3.611 1.00 1.00 H new ATOM 0 HB2 CYS A 29 6.755 -1.780 2.438 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.697 -0.553 3.107 1.00 1.00 H new ATOM 411 N LYS A 30 5.388 -2.623 5.972 1.00 1.00 N ATOM 412 CA LYS A 30 5.038 -2.458 7.407 1.00 1.00 C ATOM 413 C LYS A 30 6.215 -1.738 8.077 1.00 1.00 C ATOM 414 O LYS A 30 7.350 -2.153 7.955 1.00 1.00 O ATOM 415 CB LYS A 30 4.801 -3.868 8.012 1.00 1.00 C ATOM 416 CG LYS A 30 3.292 -4.100 8.306 1.00 1.00 C ATOM 417 CD LYS A 30 2.900 -3.668 9.750 1.00 1.00 C ATOM 418 CE LYS A 30 3.255 -2.200 10.037 1.00 1.00 C ATOM 419 NZ LYS A 30 2.783 -1.817 11.397 1.00 1.00 N ATOM 0 H LYS A 30 6.306 -3.039 5.816 1.00 1.00 H new ATOM 0 HA LYS A 30 4.131 -1.872 7.555 1.00 1.00 H new ATOM 0 HB2 LYS A 30 5.162 -4.630 7.321 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.375 -3.974 8.932 1.00 1.00 H new ATOM 0 HG2 LYS A 30 2.693 -3.541 7.587 1.00 1.00 H new ATOM 0 HG3 LYS A 30 3.055 -5.155 8.167 1.00 1.00 H new ATOM 0 HD2 LYS A 30 1.829 -3.815 9.893 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.409 -4.310 10.469 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.333 -2.057 9.964 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.796 -1.554 9.289 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 3.512 -1.244 11.869 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.906 -1.264 11.317 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 2.602 -2.675 11.956 1.00 1.00 H new ATOM 433 N CYS A 31 5.877 -0.675 8.764 1.00 1.00 N ATOM 434 CA CYS A 31 6.887 0.142 9.487 1.00 1.00 C ATOM 435 C CYS A 31 6.674 -0.031 10.987 1.00 1.00 C ATOM 436 O CYS A 31 5.625 -0.462 11.419 1.00 1.00 O ATOM 437 CB CYS A 31 6.678 1.618 9.080 1.00 1.00 C ATOM 438 SG CYS A 31 7.681 2.899 9.875 1.00 1.00 S ATOM 0 H CYS A 31 4.919 -0.336 8.853 1.00 1.00 H new ATOM 0 HA CYS A 31 7.902 -0.169 9.238 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.845 1.690 8.005 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.631 1.863 9.257 1.00 1.00 H new ATOM 443 N TYR A 32 7.687 0.293 11.739 1.00 1.00 N ATOM 444 CA TYR A 32 7.652 0.180 13.196 1.00 1.00 C ATOM 445 C TYR A 32 7.344 1.587 13.592 1.00 1.00 C ATOM 446 O TYR A 32 6.188 1.910 13.794 1.00 1.00 O ATOM 447 CB TYR A 32 9.032 -0.344 13.525 1.00 1.00 C ATOM 448 CG TYR A 32 8.941 -1.765 14.087 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.474 -2.785 13.281 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.314 -2.053 15.386 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.382 -4.073 13.758 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.221 -3.345 15.863 1.00 1.00 C ATOM 453 CZ TYR A 32 8.755 -4.361 15.053 1.00 1.00 C ATOM 454 OH TYR A 32 8.665 -5.650 15.536 1.00 1.00 O ATOM 0 H TYR A 32 8.571 0.646 11.372 1.00 1.00 H new ATOM 0 HA TYR A 32 6.940 -0.476 13.697 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.653 -0.339 12.629 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.514 0.311 14.251 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.178 -2.570 12.265 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.679 -1.266 16.029 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.016 -4.860 13.115 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.515 -3.563 16.879 1.00 1.00 H new ATOM 0 HH TYR A 32 8.970 -5.673 16.467 1.00 1.00 H new ATOM 464 N GLY A 33 8.375 2.359 13.695 1.00 1.00 N ATOM 465 CA GLY A 33 8.303 3.755 14.041 1.00 1.00 C ATOM 466 C GLY A 33 6.988 4.432 13.621 1.00 1.00 C ATOM 467 O GLY A 33 6.311 5.087 14.389 1.00 1.00 O ATOM 0 H GLY A 33 9.328 2.031 13.537 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.426 3.859 15.119 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.136 4.279 13.573 1.00 1.00 H new ATOM 471 N CYS A 34 6.718 4.200 12.357 1.00 1.00 N ATOM 472 CA CYS A 34 5.524 4.706 11.642 1.00 1.00 C ATOM 473 C CYS A 34 4.583 3.555 11.248 1.00 1.00 C ATOM 474 O CYS A 34 4.834 2.398 11.517 1.00 1.00 O ATOM 475 CB CYS A 34 5.995 5.463 10.392 1.00 1.00 C ATOM 476 SG CYS A 34 7.015 4.651 9.130 1.00 1.00 S ATOM 0 H CYS A 34 7.329 3.639 11.763 1.00 1.00 H new ATOM 0 HA CYS A 34 4.964 5.373 12.298 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.102 5.834 9.889 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.551 6.334 10.738 1.00 1.00 H new HETATM 481 N NH2 A 35 3.484 3.833 10.602 1.00 1.00 N TER 484 NH2 A 35