USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0905 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -150:sc= -0.142 USER MOD Single : A 26 HIS : no HD1:sc= -0.0752 X(o=-0.075,f=-0.29) USER MOD Single : A 27 TYR OH : rot 36:sc= 0.604 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 7.924 -2.284 9.067 1.00 0.00 N ATOM 49 CA LYS A 4 8.090 -3.332 8.048 1.00 0.00 C ATOM 50 C LYS A 4 7.262 -3.057 6.779 1.00 0.00 C ATOM 51 O LYS A 4 7.845 -3.112 5.692 1.00 0.00 O ATOM 52 CB LYS A 4 7.776 -4.738 8.619 1.00 0.00 C ATOM 53 CG LYS A 4 9.036 -5.519 9.014 1.00 0.00 C ATOM 54 CD LYS A 4 9.575 -5.051 10.374 1.00 0.00 C ATOM 55 CE LYS A 4 11.096 -4.908 10.390 1.00 0.00 C ATOM 56 NZ LYS A 4 11.766 -6.082 10.982 1.00 0.00 N ATOM 0 HA LYS A 4 9.140 -3.312 7.756 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.131 -4.634 9.492 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.219 -5.309 7.877 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.808 -6.584 9.057 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.803 -5.387 8.251 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.122 -4.093 10.629 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.273 -5.762 11.143 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.455 -4.764 9.371 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.368 -4.015 10.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.796 -5.937 10.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.445 -6.206 11.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.530 -6.931 10.430 1.00 0.00 H new ATOM 70 N PRO A 5 5.933 -2.839 6.863 1.00 0.00 N ATOM 71 CA PRO A 5 5.148 -2.423 5.710 1.00 0.00 C ATOM 72 C PRO A 5 5.446 -0.994 5.314 1.00 0.00 C ATOM 73 O PRO A 5 6.005 -0.213 6.091 1.00 0.00 O ATOM 74 CB PRO A 5 3.680 -2.646 6.095 1.00 0.00 C ATOM 75 CG PRO A 5 3.656 -2.681 7.624 1.00 0.00 C ATOM 76 CD PRO A 5 5.097 -2.932 8.054 1.00 0.00 C ATOM 0 HA PRO A 5 5.398 -3.006 4.824 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.048 -1.845 5.711 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.302 -3.578 5.676 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.284 -1.741 8.031 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.996 -3.469 7.987 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.408 -2.199 8.799 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.194 -3.915 8.514 1.00 0.00 H new ATOM 84 N GLU A 6 5.089 -0.638 4.076 1.00 0.00 N ATOM 85 CA GLU A 6 5.304 0.706 3.559 1.00 0.00 C ATOM 86 C GLU A 6 4.581 1.758 4.413 1.00 0.00 C ATOM 87 O GLU A 6 3.601 1.462 5.098 1.00 0.00 O ATOM 88 CB GLU A 6 4.838 0.777 2.100 1.00 0.00 C ATOM 89 CG GLU A 6 5.572 1.833 1.280 1.00 0.00 C ATOM 90 CD GLU A 6 6.046 1.315 -0.085 1.00 0.00 C ATOM 91 OE1 GLU A 6 5.238 1.439 -1.038 1.00 0.00 O ATOM 92 OE2 GLU A 6 7.207 0.838 -0.152 1.00 0.00 O ATOM 0 H GLU A 6 4.646 -1.273 3.412 1.00 0.00 H new ATOM 0 HA GLU A 6 6.370 0.928 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.980 -0.198 1.633 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.769 0.989 2.078 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.914 2.689 1.128 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.433 2.189 1.845 1.00 0.00 H new ATOM 99 N ALA A 7 5.053 3.004 4.358 1.00 0.00 N ATOM 100 CA ALA A 7 4.556 4.068 5.218 1.00 0.00 C ATOM 101 C ALA A 7 4.596 5.422 4.498 1.00 0.00 C ATOM 102 O ALA A 7 5.324 5.577 3.503 1.00 0.00 O ATOM 103 CB ALA A 7 5.382 4.068 6.516 1.00 0.00 C ATOM 0 H ALA A 7 5.789 3.299 3.716 1.00 0.00 H new ATOM 0 HA ALA A 7 3.510 3.893 5.468 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.025 4.859 7.175 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.276 3.105 7.015 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.432 4.240 6.279 1.00 0.00 H new ATOM 109 N PRO A 8 3.841 6.428 4.973 1.00 0.00 N ATOM 110 CA PRO A 8 3.876 7.765 4.415 1.00 0.00 C ATOM 111 C PRO A 8 5.199 8.468 4.757 1.00 0.00 C ATOM 112 O PRO A 8 5.882 8.117 5.722 1.00 0.00 O ATOM 113 CB PRO A 8 2.656 8.478 5.010 1.00 0.00 C ATOM 114 CG PRO A 8 2.328 7.736 6.296 1.00 0.00 C ATOM 115 CD PRO A 8 2.981 6.362 6.150 1.00 0.00 C ATOM 0 HA PRO A 8 3.831 7.765 3.326 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.875 9.527 5.209 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.813 8.454 4.319 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.718 8.266 7.165 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.250 7.646 6.434 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.560 6.113 7.039 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.225 5.585 6.034 1.00 0.00 H new ATOM 123 N GLY A 9 5.547 9.493 3.971 1.00 0.00 N ATOM 124 CA GLY A 9 6.747 10.309 4.141 1.00 0.00 C ATOM 125 C GLY A 9 6.820 11.390 3.065 1.00 0.00 C ATOM 126 O GLY A 9 6.127 11.288 2.059 1.00 0.00 O ATOM 0 H GLY A 9 4.981 9.784 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.742 10.771 5.128 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.633 9.677 4.089 1.00 0.00 H new ATOM 130 N GLU A 10 7.679 12.403 3.268 1.00 0.00 N ATOM 131 CA GLU A 10 7.822 13.581 2.392 1.00 0.00 C ATOM 132 C GLU A 10 6.470 14.180 1.951 1.00 0.00 C ATOM 133 O GLU A 10 6.075 14.055 0.793 1.00 0.00 O ATOM 134 CB GLU A 10 8.755 13.279 1.191 1.00 0.00 C ATOM 135 CG GLU A 10 10.192 13.760 1.414 1.00 0.00 C ATOM 136 CD GLU A 10 10.994 13.756 0.100 1.00 0.00 C ATOM 137 OE1 GLU A 10 11.146 12.662 -0.489 1.00 0.00 O ATOM 138 OE2 GLU A 10 11.465 14.848 -0.310 1.00 0.00 O ATOM 0 H GLU A 10 8.311 12.427 4.068 1.00 0.00 H new ATOM 0 HA GLU A 10 8.298 14.358 2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.762 12.205 1.004 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.353 13.755 0.297 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.180 14.767 1.832 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.684 13.117 2.144 1.00 0.00 H new ATOM 145 N ASP A 11 5.795 14.870 2.887 1.00 0.00 N ATOM 146 CA ASP A 11 4.460 15.454 2.695 1.00 0.00 C ATOM 147 C ASP A 11 3.402 14.338 2.580 1.00 0.00 C ATOM 148 O ASP A 11 3.289 13.683 1.545 1.00 0.00 O ATOM 149 CB ASP A 11 4.450 16.434 1.490 1.00 0.00 C ATOM 150 CG ASP A 11 3.716 17.740 1.781 1.00 0.00 C ATOM 151 OD1 ASP A 11 2.581 17.659 2.292 1.00 0.00 O ATOM 152 OD2 ASP A 11 4.307 18.810 1.495 1.00 0.00 O ATOM 0 H ASP A 11 6.173 15.040 3.819 1.00 0.00 H new ATOM 0 HA ASP A 11 4.198 16.049 3.570 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.478 16.659 1.205 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.982 15.944 0.636 1.00 0.00 H new ATOM 157 N ALA A 12 2.634 14.081 3.646 1.00 0.00 N ATOM 158 CA ALA A 12 1.574 13.056 3.633 1.00 0.00 C ATOM 159 C ALA A 12 0.373 13.522 2.782 1.00 0.00 C ATOM 160 O ALA A 12 -0.709 13.820 3.291 1.00 0.00 O ATOM 161 CB ALA A 12 1.196 12.658 5.072 1.00 0.00 C ATOM 0 H ALA A 12 2.725 14.571 4.536 1.00 0.00 H new ATOM 0 HA ALA A 12 1.947 12.151 3.153 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.412 11.901 5.046 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.072 12.256 5.580 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.835 13.535 5.609 1.00 0.00 H new ATOM 167 N SER A 13 0.610 13.641 1.471 1.00 0.00 N ATOM 168 CA SER A 13 -0.325 14.118 0.460 1.00 0.00 C ATOM 169 C SER A 13 -1.549 13.194 0.337 1.00 0.00 C ATOM 170 O SER A 13 -1.556 12.082 0.885 1.00 0.00 O ATOM 171 CB SER A 13 0.438 14.270 -0.870 1.00 0.00 C ATOM 172 OG SER A 13 0.225 13.167 -1.725 1.00 0.00 O ATOM 0 H SER A 13 1.514 13.391 1.069 1.00 0.00 H new ATOM 0 HA SER A 13 -0.725 15.089 0.752 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.119 15.184 -1.370 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.504 14.373 -0.668 1.00 0.00 H new ATOM 0 HG SER A 13 0.723 13.299 -2.559 1.00 0.00 H new ATOM 178 N PRO A 14 -2.588 13.578 -0.428 1.00 0.00 N ATOM 179 CA PRO A 14 -3.735 12.698 -0.627 1.00 0.00 C ATOM 180 C PRO A 14 -3.384 11.445 -1.452 1.00 0.00 C ATOM 181 O PRO A 14 -4.083 10.444 -1.351 1.00 0.00 O ATOM 182 CB PRO A 14 -4.809 13.572 -1.279 1.00 0.00 C ATOM 183 CG PRO A 14 -4.046 14.728 -1.940 1.00 0.00 C ATOM 184 CD PRO A 14 -2.684 14.777 -1.249 1.00 0.00 C ATOM 0 HA PRO A 14 -4.092 12.285 0.317 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.382 13.008 -2.015 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.518 13.942 -0.538 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.935 14.561 -3.011 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.581 15.670 -1.818 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.879 14.809 -1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.593 15.674 -0.636 1.00 0.00 H new ATOM 192 N GLU A 15 -2.275 11.455 -2.213 1.00 0.00 N ATOM 193 CA GLU A 15 -1.746 10.260 -2.891 1.00 0.00 C ATOM 194 C GLU A 15 -1.138 9.254 -1.897 1.00 0.00 C ATOM 195 O GLU A 15 -1.158 8.046 -2.151 1.00 0.00 O ATOM 196 CB GLU A 15 -0.738 10.703 -3.985 1.00 0.00 C ATOM 197 CG GLU A 15 0.072 9.548 -4.606 1.00 0.00 C ATOM 198 CD GLU A 15 0.769 9.927 -5.924 1.00 0.00 C ATOM 199 OE1 GLU A 15 0.061 10.424 -6.833 1.00 0.00 O ATOM 200 OE2 GLU A 15 1.997 9.682 -6.042 1.00 0.00 O ATOM 0 H GLU A 15 -1.720 12.295 -2.375 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.567 9.728 -3.372 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.282 11.217 -4.777 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.046 11.426 -3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.823 9.215 -3.890 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.593 8.704 -4.786 1.00 0.00 H new ATOM 207 N GLU A 16 -0.669 9.719 -0.730 1.00 0.00 N ATOM 208 CA GLU A 16 -0.083 8.842 0.284 1.00 0.00 C ATOM 209 C GLU A 16 -1.102 7.831 0.835 1.00 0.00 C ATOM 210 O GLU A 16 -0.741 6.708 1.161 1.00 0.00 O ATOM 211 CB GLU A 16 0.555 9.697 1.398 1.00 0.00 C ATOM 212 CG GLU A 16 1.982 9.254 1.741 1.00 0.00 C ATOM 213 CD GLU A 16 2.956 9.360 0.553 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.098 10.477 0.016 1.00 0.00 O ATOM 215 OE2 GLU A 16 3.533 8.314 0.172 1.00 0.00 O ATOM 0 H GLU A 16 -0.686 10.705 -0.468 1.00 0.00 H new ATOM 0 HA GLU A 16 0.700 8.244 -0.183 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.568 10.741 1.086 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.064 9.640 2.294 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.356 9.863 2.564 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.960 8.223 2.093 1.00 0.00 H new ATOM 222 N LEU A 17 -2.398 8.160 0.862 1.00 0.00 N ATOM 223 CA LEU A 17 -3.428 7.183 1.227 1.00 0.00 C ATOM 224 C LEU A 17 -3.490 5.996 0.248 1.00 0.00 C ATOM 225 O LEU A 17 -3.571 4.841 0.665 1.00 0.00 O ATOM 226 CB LEU A 17 -4.802 7.873 1.356 1.00 0.00 C ATOM 227 CG LEU A 17 -5.351 7.923 2.793 1.00 0.00 C ATOM 228 CD1 LEU A 17 -5.581 6.521 3.372 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.455 8.748 3.720 1.00 0.00 C ATOM 0 H LEU A 17 -2.756 9.088 0.637 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.152 6.768 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.722 8.891 0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.519 7.350 0.723 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.319 8.421 2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.969 6.606 4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.300 5.985 2.753 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.638 5.975 3.388 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.880 8.757 4.724 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.459 8.306 3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.387 9.770 3.346 1.00 0.00 H new ATOM 241 N SER A 18 -3.382 6.283 -1.056 1.00 0.00 N ATOM 242 CA SER A 18 -3.253 5.266 -2.103 1.00 0.00 C ATOM 243 C SER A 18 -1.993 4.416 -1.900 1.00 0.00 C ATOM 244 O SER A 18 -2.044 3.202 -2.091 1.00 0.00 O ATOM 245 CB SER A 18 -3.320 5.951 -3.484 1.00 0.00 C ATOM 246 OG SER A 18 -2.475 5.357 -4.444 1.00 0.00 O ATOM 0 H SER A 18 -3.382 7.238 -1.415 1.00 0.00 H new ATOM 0 HA SER A 18 -4.084 4.563 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.347 5.921 -3.847 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.051 7.002 -3.374 1.00 0.00 H new ATOM 0 HG SER A 18 -2.563 5.833 -5.296 1.00 0.00 H new ATOM 252 N ARG A 19 -0.896 5.017 -1.413 1.00 0.00 N ATOM 253 CA ARG A 19 0.339 4.307 -1.058 1.00 0.00 C ATOM 254 C ARG A 19 0.086 3.265 0.031 1.00 0.00 C ATOM 255 O ARG A 19 0.654 2.182 -0.036 1.00 0.00 O ATOM 256 CB ARG A 19 1.461 5.304 -0.700 1.00 0.00 C ATOM 257 CG ARG A 19 1.872 5.416 0.786 1.00 0.00 C ATOM 258 CD ARG A 19 3.006 4.487 1.195 1.00 0.00 C ATOM 259 NE ARG A 19 4.311 5.134 0.978 1.00 0.00 N ATOM 260 CZ ARG A 19 5.113 5.078 -0.080 1.00 0.00 C ATOM 261 NH1 ARG A 19 4.888 4.290 -1.105 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.209 5.787 -0.102 1.00 0.00 N ATOM 0 H ARG A 19 -0.843 6.023 -1.253 1.00 0.00 H new ATOM 0 HA ARG A 19 0.686 3.752 -1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.347 5.033 -1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.152 6.293 -1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.169 6.444 0.992 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.002 5.204 1.408 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.899 4.215 2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.952 3.563 0.619 1.00 0.00 H new ATOM 0 HE ARG A 19 4.648 5.708 1.751 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.067 3.685 -1.112 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.534 4.283 -1.894 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.448 6.382 0.692 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.827 5.746 -0.913 1.00 0.00 H new ATOM 276 N TYR A 20 -0.758 3.578 1.019 1.00 0.00 N ATOM 277 CA TYR A 20 -1.021 2.731 2.190 1.00 0.00 C ATOM 278 C TYR A 20 -1.898 1.549 1.805 1.00 0.00 C ATOM 279 O TYR A 20 -1.558 0.402 2.091 1.00 0.00 O ATOM 280 CB TYR A 20 -1.668 3.600 3.278 1.00 0.00 C ATOM 281 CG TYR A 20 -1.765 2.925 4.628 1.00 0.00 C ATOM 282 CD1 TYR A 20 -0.660 2.950 5.501 1.00 0.00 C ATOM 283 CD2 TYR A 20 -2.956 2.278 5.017 1.00 0.00 C ATOM 284 CE1 TYR A 20 -0.745 2.340 6.765 1.00 0.00 C ATOM 285 CE2 TYR A 20 -3.044 1.657 6.279 1.00 0.00 C ATOM 286 CZ TYR A 20 -1.933 1.691 7.155 1.00 0.00 C ATOM 287 OH TYR A 20 -1.992 1.085 8.372 1.00 0.00 O ATOM 0 H TYR A 20 -1.291 4.448 1.028 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.091 2.316 2.578 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.093 4.520 3.384 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.669 3.885 2.953 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.254 3.439 5.199 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.802 2.258 4.346 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.100 2.369 7.437 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.954 1.158 6.576 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.877 0.683 8.495 1.00 0.00 H new ATOM 297 N TYR A 21 -2.999 1.831 1.100 1.00 0.00 N ATOM 298 CA TYR A 21 -3.903 0.823 0.556 1.00 0.00 C ATOM 299 C TYR A 21 -3.193 -0.118 -0.419 1.00 0.00 C ATOM 300 O TYR A 21 -3.209 -1.336 -0.217 1.00 0.00 O ATOM 301 CB TYR A 21 -5.086 1.519 -0.130 1.00 0.00 C ATOM 302 CG TYR A 21 -6.217 1.867 0.815 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.972 0.829 1.382 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.540 3.208 1.100 1.00 0.00 C ATOM 305 CE1 TYR A 21 -8.041 1.115 2.248 1.00 0.00 C ATOM 306 CE2 TYR A 21 -7.627 3.500 1.947 1.00 0.00 C ATOM 307 CZ TYR A 21 -8.372 2.458 2.525 1.00 0.00 C ATOM 308 OH TYR A 21 -9.413 2.735 3.355 1.00 0.00 O ATOM 0 H TYR A 21 -3.288 2.786 0.890 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.265 0.210 1.381 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.731 2.431 -0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.469 0.872 -0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.730 -0.198 1.151 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.957 4.009 0.671 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.605 0.312 2.699 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.889 4.527 2.153 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.511 3.706 3.444 1.00 0.00 H new ATOM 318 N ALA A 22 -2.567 0.425 -1.468 1.00 0.00 N ATOM 319 CA ALA A 22 -1.869 -0.402 -2.442 1.00 0.00 C ATOM 320 C ALA A 22 -0.699 -1.152 -1.790 1.00 0.00 C ATOM 321 O ALA A 22 -0.514 -2.328 -2.100 1.00 0.00 O ATOM 322 CB ALA A 22 -1.424 0.452 -3.642 1.00 0.00 C ATOM 0 H ALA A 22 -2.532 1.426 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.554 -1.162 -2.818 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.903 -0.178 -4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.299 0.899 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.755 1.241 -3.299 1.00 0.00 H new ATOM 328 N SER A 23 0.017 -0.531 -0.829 1.00 0.00 N ATOM 329 CA SER A 23 1.018 -1.222 -0.009 1.00 0.00 C ATOM 330 C SER A 23 0.434 -2.412 0.723 1.00 0.00 C ATOM 331 O SER A 23 0.968 -3.503 0.562 1.00 0.00 O ATOM 332 CB SER A 23 1.687 -0.294 1.008 1.00 0.00 C ATOM 333 OG SER A 23 2.405 -1.040 1.977 1.00 0.00 O ATOM 0 H SER A 23 -0.086 0.459 -0.605 1.00 0.00 H new ATOM 0 HA SER A 23 1.773 -1.571 -0.714 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.364 0.388 0.494 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.931 0.318 1.501 1.00 0.00 H new ATOM 0 HG SER A 23 2.414 -0.550 2.826 1.00 0.00 H new ATOM 339 N LEU A 24 -0.636 -2.243 1.519 1.00 0.00 N ATOM 340 CA LEU A 24 -1.220 -3.339 2.294 1.00 0.00 C ATOM 341 C LEU A 24 -1.528 -4.536 1.379 1.00 0.00 C ATOM 342 O LEU A 24 -1.230 -5.680 1.728 1.00 0.00 O ATOM 343 CB LEU A 24 -2.423 -2.838 3.139 1.00 0.00 C ATOM 344 CG LEU A 24 -3.845 -3.109 2.579 1.00 0.00 C ATOM 345 CD1 LEU A 24 -4.350 -4.505 2.950 1.00 0.00 C ATOM 346 CD2 LEU A 24 -4.881 -2.066 3.026 1.00 0.00 C ATOM 0 H LEU A 24 -1.113 -1.349 1.639 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.497 -3.707 3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.356 -3.295 4.126 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.314 -1.762 3.278 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.738 -3.038 1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.348 -4.652 2.538 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.674 -5.257 2.542 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.387 -4.602 4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.853 -2.313 2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.951 -2.065 4.114 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.575 -1.078 2.682 1.00 0.00 H new ATOM 358 N ARG A 25 -2.050 -4.251 0.174 1.00 0.00 N ATOM 359 CA ARG A 25 -2.349 -5.254 -0.841 1.00 0.00 C ATOM 360 C ARG A 25 -1.072 -5.880 -1.402 1.00 0.00 C ATOM 361 O ARG A 25 -0.996 -7.098 -1.516 1.00 0.00 O ATOM 362 CB ARG A 25 -3.220 -4.633 -1.939 1.00 0.00 C ATOM 363 CG ARG A 25 -3.936 -5.732 -2.729 1.00 0.00 C ATOM 364 CD ARG A 25 -4.739 -5.150 -3.898 1.00 0.00 C ATOM 365 NE ARG A 25 -4.766 -6.092 -5.034 1.00 0.00 N ATOM 366 CZ ARG A 25 -5.375 -5.909 -6.200 1.00 0.00 C ATOM 367 NH1 ARG A 25 -6.119 -4.854 -6.441 1.00 0.00 N ATOM 368 NH2 ARG A 25 -5.216 -6.788 -7.162 1.00 0.00 N ATOM 0 H ARG A 25 -2.277 -3.300 -0.119 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.911 -6.067 -0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.952 -3.958 -1.495 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.602 -4.036 -2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.204 -6.445 -3.108 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.603 -6.283 -2.066 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.757 -4.934 -3.574 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.298 -4.205 -4.214 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.266 -6.973 -4.911 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.244 -4.143 -5.721 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.572 -4.746 -7.348 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.627 -7.607 -7.012 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.682 -6.652 -8.059 1.00 0.00 H new ATOM 382 N HIS A 26 -0.065 -5.066 -1.723 1.00 0.00 N ATOM 383 CA HIS A 26 1.250 -5.534 -2.165 1.00 0.00 C ATOM 384 C HIS A 26 1.917 -6.415 -1.095 1.00 0.00 C ATOM 385 O HIS A 26 2.541 -7.407 -1.446 1.00 0.00 O ATOM 386 CB HIS A 26 2.139 -4.354 -2.600 1.00 0.00 C ATOM 387 CG HIS A 26 2.870 -4.612 -3.893 1.00 0.00 C ATOM 388 ND1 HIS A 26 2.290 -5.045 -5.063 1.00 0.00 N ATOM 389 CD2 HIS A 26 4.199 -4.403 -4.146 1.00 0.00 C ATOM 390 CE1 HIS A 26 3.250 -5.126 -5.995 1.00 0.00 C ATOM 391 NE2 HIS A 26 4.428 -4.735 -5.485 1.00 0.00 N ATOM 0 H HIS A 26 -0.141 -4.050 -1.683 1.00 0.00 H new ATOM 0 HA HIS A 26 1.112 -6.164 -3.043 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.522 -3.462 -2.710 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.865 -4.144 -1.814 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.936 -4.047 -3.441 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.097 -5.458 -7.011 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.319 -4.689 -5.979 1.00 0.00 H new ATOM 398 N TYR A 27 1.721 -6.101 0.193 1.00 0.00 N ATOM 399 CA TYR A 27 2.224 -6.819 1.361 1.00 0.00 C ATOM 400 C TYR A 27 1.538 -8.181 1.546 1.00 0.00 C ATOM 401 O TYR A 27 2.214 -9.206 1.650 1.00 0.00 O ATOM 402 CB TYR A 27 2.037 -5.954 2.624 1.00 0.00 C ATOM 403 CG TYR A 27 3.317 -5.797 3.404 1.00 0.00 C ATOM 404 CD1 TYR A 27 4.406 -5.134 2.803 1.00 0.00 C ATOM 405 CD2 TYR A 27 3.435 -6.342 4.696 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.646 -5.081 3.463 1.00 0.00 C ATOM 407 CE2 TYR A 27 4.670 -6.268 5.369 1.00 0.00 C ATOM 408 CZ TYR A 27 5.781 -5.672 4.737 1.00 0.00 C ATOM 409 OH TYR A 27 6.981 -5.651 5.366 1.00 0.00 O ATOM 0 H TYR A 27 1.170 -5.285 0.459 1.00 0.00 H new ATOM 0 HA TYR A 27 3.284 -7.012 1.199 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.666 -4.970 2.336 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.278 -6.406 3.262 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.288 -4.667 1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.585 -6.813 5.168 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.489 -4.592 2.998 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.766 -6.667 6.368 1.00 0.00 H new ATOM 0 HH TYR A 27 7.438 -4.806 5.171 1.00 0.00 H new ATOM 419 N LEU A 28 0.202 -8.181 1.554 1.00 0.00 N ATOM 420 CA LEU A 28 -0.624 -9.390 1.571 1.00 0.00 C ATOM 421 C LEU A 28 -0.261 -10.296 0.389 1.00 0.00 C ATOM 422 O LEU A 28 -0.041 -11.483 0.597 1.00 0.00 O ATOM 423 CB LEU A 28 -2.109 -8.975 1.611 1.00 0.00 C ATOM 424 CG LEU A 28 -3.122 -9.968 0.986 1.00 0.00 C ATOM 425 CD1 LEU A 28 -3.275 -11.251 1.804 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.475 -9.272 0.847 1.00 0.00 C ATOM 0 H LEU A 28 -0.347 -7.321 1.549 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.433 -9.985 2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.390 -8.811 2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.210 -8.018 1.099 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.739 -10.264 0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.997 -11.908 1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.312 -11.757 1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.626 -11.004 2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.196 -9.962 0.408 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.825 -8.958 1.830 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.370 -8.399 0.203 1.00 0.00 H new ATOM 438 N ASN A 29 -0.135 -9.753 -0.824 1.00 0.00 N ATOM 439 CA ASN A 29 0.296 -10.521 -1.993 1.00 0.00 C ATOM 440 C ASN A 29 1.754 -11.015 -1.907 1.00 0.00 C ATOM 441 O ASN A 29 2.117 -11.921 -2.653 1.00 0.00 O ATOM 442 CB ASN A 29 0.086 -9.672 -3.260 1.00 0.00 C ATOM 443 CG ASN A 29 -1.352 -9.674 -3.766 1.00 0.00 C ATOM 444 OD1 ASN A 29 -2.306 -10.052 -3.107 1.00 0.00 O ATOM 445 ND2 ASN A 29 -1.538 -9.282 -5.009 1.00 0.00 N ATOM 0 H ASN A 29 -0.328 -8.771 -1.023 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.317 -11.421 -2.031 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.388 -8.645 -3.053 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.740 -10.044 -4.049 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.474 -9.296 -5.413 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.746 -8.964 -5.568 1.00 0.00 H new ATOM 452 N LEU A 30 2.573 -10.457 -1.007 1.00 0.00 N ATOM 453 CA LEU A 30 3.970 -10.834 -0.803 1.00 0.00 C ATOM 454 C LEU A 30 4.083 -11.980 0.203 1.00 0.00 C ATOM 455 O LEU A 30 4.572 -13.057 -0.128 1.00 0.00 O ATOM 456 CB LEU A 30 4.782 -9.608 -0.327 1.00 0.00 C ATOM 457 CG LEU A 30 5.971 -9.271 -1.253 1.00 0.00 C ATOM 458 CD1 LEU A 30 5.737 -7.946 -1.982 1.00 0.00 C ATOM 459 CD2 LEU A 30 7.277 -9.194 -0.458 1.00 0.00 C ATOM 0 H LEU A 30 2.269 -9.709 -0.384 1.00 0.00 H new ATOM 0 HA LEU A 30 4.380 -11.180 -1.752 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.121 -8.744 -0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.155 -9.796 0.680 1.00 0.00 H new ATOM 0 HG LEU A 30 6.051 -10.071 -1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.588 -7.731 -2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.832 -8.018 -2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.623 -7.144 -1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.100 -8.955 -1.132 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.195 -8.418 0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.468 -10.154 0.022 1.00 0.00 H new ATOM 471 N VAL A 31 3.625 -11.744 1.439 1.00 0.00 N ATOM 472 CA VAL A 31 3.666 -12.741 2.518 1.00 0.00 C ATOM 473 C VAL A 31 2.631 -13.846 2.264 1.00 0.00 C ATOM 474 O VAL A 31 2.751 -14.932 2.832 1.00 0.00 O ATOM 475 CB VAL A 31 3.476 -12.058 3.893 1.00 0.00 C ATOM 476 CG1 VAL A 31 3.591 -13.053 5.064 1.00 0.00 C ATOM 477 CG2 VAL A 31 4.511 -10.952 4.152 1.00 0.00 C ATOM 0 H VAL A 31 3.214 -10.854 1.720 1.00 0.00 H new ATOM 0 HA VAL A 31 4.647 -13.217 2.531 1.00 0.00 H new ATOM 0 HB VAL A 31 2.473 -11.635 3.847 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.450 -12.524 6.006 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.827 -13.824 4.963 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.578 -13.516 5.052 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.331 -10.507 5.131 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.514 -11.379 4.127 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.424 -10.185 3.383 1.00 0.00 H new