USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 117:sc= 1.17 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.393 K(o=-0.39,f=-1.6) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.131 K(o=0.13,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 4.885 0.153 -3.557 1.00 0.00 N ATOM 71 CA PRO A 5 4.926 1.400 -4.301 1.00 0.00 C ATOM 72 C PRO A 5 5.475 2.522 -3.412 1.00 0.00 C ATOM 73 O PRO A 5 5.302 2.517 -2.188 1.00 0.00 O ATOM 74 CB PRO A 5 3.493 1.649 -4.782 1.00 0.00 C ATOM 75 CG PRO A 5 2.592 0.822 -3.862 1.00 0.00 C ATOM 76 CD PRO A 5 3.518 -0.178 -3.171 1.00 0.00 C ATOM 0 HA PRO A 5 5.595 1.360 -5.161 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.241 2.708 -4.727 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.372 1.346 -5.822 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.087 1.457 -3.134 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.816 0.310 -4.431 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.401 -0.124 -2.089 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.272 -1.197 -3.468 1.00 0.00 H new ATOM 84 N GLU A 6 6.184 3.472 -4.026 1.00 0.00 N ATOM 85 CA GLU A 6 6.650 4.668 -3.334 1.00 0.00 C ATOM 86 C GLU A 6 5.459 5.590 -3.005 1.00 0.00 C ATOM 87 O GLU A 6 4.415 5.582 -3.669 1.00 0.00 O ATOM 88 CB GLU A 6 7.737 5.361 -4.181 1.00 0.00 C ATOM 89 CG GLU A 6 8.630 6.315 -3.371 1.00 0.00 C ATOM 90 CD GLU A 6 9.547 5.533 -2.421 1.00 0.00 C ATOM 91 OE1 GLU A 6 10.490 4.878 -2.924 1.00 0.00 O ATOM 92 OE2 GLU A 6 9.237 5.528 -1.206 1.00 0.00 O ATOM 0 H GLU A 6 6.448 3.431 -5.010 1.00 0.00 H new ATOM 0 HA GLU A 6 7.106 4.401 -2.381 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.362 4.600 -4.649 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.259 5.919 -4.986 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.233 6.919 -4.049 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.008 7.003 -2.798 1.00 0.00 H new ATOM 99 N TYR A 7 5.617 6.387 -1.950 1.00 0.00 N ATOM 100 CA TYR A 7 4.653 7.394 -1.529 1.00 0.00 C ATOM 101 C TYR A 7 5.115 8.793 -1.996 1.00 0.00 C ATOM 102 O TYR A 7 6.291 9.129 -1.830 1.00 0.00 O ATOM 103 CB TYR A 7 4.479 7.287 -0.008 1.00 0.00 C ATOM 104 CG TYR A 7 3.936 8.530 0.667 1.00 0.00 C ATOM 105 CD1 TYR A 7 2.549 8.762 0.744 1.00 0.00 C ATOM 106 CD2 TYR A 7 4.840 9.465 1.205 1.00 0.00 C ATOM 107 CE1 TYR A 7 2.065 9.941 1.346 1.00 0.00 C ATOM 108 CE2 TYR A 7 4.362 10.630 1.830 1.00 0.00 C ATOM 109 CZ TYR A 7 2.974 10.877 1.892 1.00 0.00 C ATOM 110 OH TYR A 7 2.520 12.022 2.469 1.00 0.00 O ATOM 0 H TYR A 7 6.441 6.347 -1.351 1.00 0.00 H new ATOM 0 HA TYR A 7 3.679 7.229 -1.989 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.810 6.454 0.208 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.444 7.044 0.436 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.857 8.037 0.342 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.903 9.287 1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.002 10.129 1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.056 11.335 2.262 1.00 0.00 H new ATOM 0 HH TYR A 7 3.280 12.549 2.792 1.00 0.00 H new ATOM 120 N PRO A 8 4.220 9.615 -2.576 1.00 0.00 N ATOM 121 CA PRO A 8 4.520 10.998 -2.943 1.00 0.00 C ATOM 122 C PRO A 8 4.672 11.875 -1.696 1.00 0.00 C ATOM 123 O PRO A 8 3.801 11.854 -0.831 1.00 0.00 O ATOM 124 CB PRO A 8 3.345 11.472 -3.803 1.00 0.00 C ATOM 125 CG PRO A 8 2.194 10.537 -3.438 1.00 0.00 C ATOM 126 CD PRO A 8 2.823 9.299 -2.824 1.00 0.00 C ATOM 0 HA PRO A 8 5.462 11.067 -3.486 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.093 12.511 -3.591 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.582 11.412 -4.865 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.513 11.016 -2.734 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.610 10.278 -4.321 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.318 9.028 -1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.733 8.446 -3.497 1.00 0.00 H new ATOM 134 N GLY A 9 5.750 12.668 -1.624 1.00 0.00 N ATOM 135 CA GLY A 9 5.996 13.605 -0.525 1.00 0.00 C ATOM 136 C GLY A 9 4.890 14.657 -0.321 1.00 0.00 C ATOM 137 O GLY A 9 3.958 14.787 -1.117 1.00 0.00 O ATOM 0 H GLY A 9 6.481 12.675 -2.335 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.115 13.038 0.398 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.940 14.119 -0.708 1.00 0.00 H new ATOM 141 N GLU A 10 5.027 15.445 0.754 1.00 0.00 N ATOM 142 CA GLU A 10 4.127 16.555 1.105 1.00 0.00 C ATOM 143 C GLU A 10 4.208 17.692 0.064 1.00 0.00 C ATOM 144 O GLU A 10 4.937 18.672 0.225 1.00 0.00 O ATOM 145 CB GLU A 10 4.416 17.033 2.549 1.00 0.00 C ATOM 146 CG GLU A 10 3.411 16.482 3.576 1.00 0.00 C ATOM 147 CD GLU A 10 2.355 17.529 3.954 1.00 0.00 C ATOM 148 OE1 GLU A 10 1.301 17.563 3.279 1.00 0.00 O ATOM 149 OE2 GLU A 10 2.606 18.269 4.932 1.00 0.00 O ATOM 0 H GLU A 10 5.788 15.326 1.423 1.00 0.00 H new ATOM 0 HA GLU A 10 3.096 16.202 1.081 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.423 16.726 2.833 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.395 18.122 2.576 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.919 15.600 3.166 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.944 16.163 4.472 1.00 0.00 H new ATOM 156 N ASP A 11 3.469 17.516 -1.036 1.00 0.00 N ATOM 157 CA ASP A 11 3.347 18.454 -2.159 1.00 0.00 C ATOM 158 C ASP A 11 2.063 18.198 -2.967 1.00 0.00 C ATOM 159 O ASP A 11 1.343 19.133 -3.311 1.00 0.00 O ATOM 160 CB ASP A 11 4.571 18.319 -3.084 1.00 0.00 C ATOM 161 CG ASP A 11 4.825 19.592 -3.906 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.091 19.818 -4.895 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.771 20.332 -3.548 1.00 0.00 O ATOM 0 H ASP A 11 2.911 16.673 -1.175 1.00 0.00 H new ATOM 0 HA ASP A 11 3.298 19.464 -1.751 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.453 18.094 -2.485 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.422 17.477 -3.760 1.00 0.00 H new ATOM 168 N ALA A 12 1.768 16.917 -3.237 1.00 0.00 N ATOM 169 CA ALA A 12 0.568 16.484 -3.946 1.00 0.00 C ATOM 170 C ALA A 12 -0.724 17.011 -3.301 1.00 0.00 C ATOM 171 O ALA A 12 -0.785 17.322 -2.110 1.00 0.00 O ATOM 172 CB ALA A 12 0.565 14.955 -4.002 1.00 0.00 C ATOM 0 H ALA A 12 2.373 16.143 -2.961 1.00 0.00 H new ATOM 0 HA ALA A 12 0.591 16.901 -4.953 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.325 14.612 -4.529 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.454 14.608 -4.529 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.564 14.554 -2.989 1.00 0.00 H new ATOM 178 N SER A 13 -1.789 17.062 -4.108 1.00 0.00 N ATOM 179 CA SER A 13 -3.077 17.603 -3.680 1.00 0.00 C ATOM 180 C SER A 13 -3.699 16.782 -2.544 1.00 0.00 C ATOM 181 O SER A 13 -3.491 15.567 -2.480 1.00 0.00 O ATOM 182 CB SER A 13 -4.047 17.661 -4.868 1.00 0.00 C ATOM 183 OG SER A 13 -3.972 18.934 -5.471 1.00 0.00 O ATOM 0 H SER A 13 -1.780 16.730 -5.072 1.00 0.00 H new ATOM 0 HA SER A 13 -2.896 18.609 -3.302 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.797 16.887 -5.594 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.065 17.465 -4.531 1.00 0.00 H new ATOM 0 HG SER A 13 -4.589 18.973 -6.231 1.00 0.00 H new ATOM 189 N PRO A 14 -4.582 17.394 -1.726 1.00 0.00 N ATOM 190 CA PRO A 14 -5.275 16.700 -0.643 1.00 0.00 C ATOM 191 C PRO A 14 -6.271 15.644 -1.149 1.00 0.00 C ATOM 192 O PRO A 14 -6.836 14.909 -0.346 1.00 0.00 O ATOM 193 CB PRO A 14 -5.964 17.798 0.178 1.00 0.00 C ATOM 194 CG PRO A 14 -6.113 18.986 -0.773 1.00 0.00 C ATOM 195 CD PRO A 14 -5.101 18.747 -1.892 1.00 0.00 C ATOM 0 HA PRO A 14 -4.570 16.130 -0.037 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.935 17.464 0.544 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.370 18.066 1.051 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.127 19.047 -1.168 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.914 19.927 -0.259 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.573 18.860 -2.868 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.293 19.477 -1.842 1.00 0.00 H new ATOM 203 N GLU A 15 -6.471 15.552 -2.470 1.00 0.00 N ATOM 204 CA GLU A 15 -7.324 14.573 -3.132 1.00 0.00 C ATOM 205 C GLU A 15 -6.520 13.409 -3.704 1.00 0.00 C ATOM 206 O GLU A 15 -6.880 12.270 -3.439 1.00 0.00 O ATOM 207 CB GLU A 15 -8.121 15.241 -4.262 1.00 0.00 C ATOM 208 CG GLU A 15 -9.540 14.655 -4.384 1.00 0.00 C ATOM 209 CD GLU A 15 -10.619 15.609 -3.849 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.649 16.768 -4.324 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.429 15.161 -3.007 1.00 0.00 O ATOM 0 H GLU A 15 -6.021 16.187 -3.129 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.005 14.178 -2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.185 16.313 -4.077 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.592 15.111 -5.206 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.747 14.428 -5.430 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.589 13.713 -3.837 1.00 0.00 H new ATOM 218 N GLU A 16 -5.442 13.683 -4.466 1.00 0.00 N ATOM 219 CA GLU A 16 -4.588 12.661 -5.085 1.00 0.00 C ATOM 220 C GLU A 16 -4.184 11.631 -4.039 1.00 0.00 C ATOM 221 O GLU A 16 -4.426 10.449 -4.233 1.00 0.00 O ATOM 222 CB GLU A 16 -3.341 13.286 -5.744 1.00 0.00 C ATOM 223 CG GLU A 16 -2.921 12.576 -7.041 1.00 0.00 C ATOM 224 CD GLU A 16 -2.685 11.071 -6.875 1.00 0.00 C ATOM 225 OE1 GLU A 16 -1.726 10.717 -6.154 1.00 0.00 O ATOM 226 OE2 GLU A 16 -3.455 10.308 -7.497 1.00 0.00 O ATOM 0 H GLU A 16 -5.140 14.636 -4.669 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.158 12.170 -5.874 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.540 14.336 -5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.512 13.258 -5.037 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.692 12.732 -7.795 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.008 13.038 -7.418 1.00 0.00 H new ATOM 233 N LEU A 17 -3.676 12.092 -2.889 1.00 0.00 N ATOM 234 CA LEU A 17 -3.298 11.202 -1.799 1.00 0.00 C ATOM 235 C LEU A 17 -4.520 10.503 -1.232 1.00 0.00 C ATOM 236 O LEU A 17 -4.513 9.287 -1.166 1.00 0.00 O ATOM 237 CB LEU A 17 -2.506 11.923 -0.697 1.00 0.00 C ATOM 238 CG LEU A 17 -1.452 12.905 -1.229 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.537 13.379 -0.101 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.621 12.277 -2.348 1.00 0.00 C ATOM 0 H LEU A 17 -3.519 13.081 -2.695 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.630 10.448 -2.216 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.203 12.465 -0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.012 11.179 -0.072 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.982 13.765 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.202 14.074 -0.500 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.131 13.880 0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.028 12.522 0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.116 12.998 -2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.110 11.392 -1.969 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.276 11.992 -3.172 1.00 0.00 H new ATOM 252 N SER A 18 -5.575 11.240 -0.872 1.00 0.00 N ATOM 253 CA SER A 18 -6.815 10.675 -0.321 1.00 0.00 C ATOM 254 C SER A 18 -7.424 9.574 -1.213 1.00 0.00 C ATOM 255 O SER A 18 -7.979 8.601 -0.704 1.00 0.00 O ATOM 256 CB SER A 18 -7.793 11.825 -0.064 1.00 0.00 C ATOM 257 OG SER A 18 -8.724 11.485 0.938 1.00 0.00 O ATOM 0 H SER A 18 -5.594 12.256 -0.955 1.00 0.00 H new ATOM 0 HA SER A 18 -6.588 10.171 0.618 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.241 12.716 0.235 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.320 12.071 -0.986 1.00 0.00 H new ATOM 0 HG SER A 18 -9.336 12.236 1.085 1.00 0.00 H new ATOM 263 N ARG A 19 -7.233 9.676 -2.538 1.00 0.00 N ATOM 264 CA ARG A 19 -7.547 8.675 -3.565 1.00 0.00 C ATOM 265 C ARG A 19 -6.506 7.554 -3.646 1.00 0.00 C ATOM 266 O ARG A 19 -6.858 6.390 -3.493 1.00 0.00 O ATOM 267 CB ARG A 19 -7.668 9.395 -4.920 1.00 0.00 C ATOM 268 CG ARG A 19 -9.094 9.897 -5.187 1.00 0.00 C ATOM 269 CD ARG A 19 -9.867 8.877 -6.040 1.00 0.00 C ATOM 270 NE ARG A 19 -11.035 9.490 -6.697 1.00 0.00 N ATOM 271 CZ ARG A 19 -11.026 10.226 -7.804 1.00 0.00 C ATOM 272 NH1 ARG A 19 -9.913 10.479 -8.457 1.00 0.00 N ATOM 273 NH2 ARG A 19 -12.143 10.736 -8.270 1.00 0.00 N ATOM 0 H ARG A 19 -6.827 10.518 -2.946 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.487 8.193 -3.295 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.978 10.238 -4.944 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.369 8.716 -5.718 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.613 10.059 -4.242 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.059 10.858 -5.700 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.203 8.457 -6.796 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.196 8.051 -5.410 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.942 9.334 -6.258 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.026 10.107 -8.117 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.936 11.047 -9.304 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.023 10.568 -7.782 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.131 11.300 -9.120 1.00 0.00 H new ATOM 287 N TYR A 20 -5.232 7.879 -3.881 1.00 0.00 N ATOM 288 CA TYR A 20 -4.105 6.944 -3.952 1.00 0.00 C ATOM 289 C TYR A 20 -4.007 6.057 -2.706 1.00 0.00 C ATOM 290 O TYR A 20 -3.693 4.870 -2.805 1.00 0.00 O ATOM 291 CB TYR A 20 -2.804 7.742 -4.116 1.00 0.00 C ATOM 292 CG TYR A 20 -1.540 6.927 -3.905 1.00 0.00 C ATOM 293 CD1 TYR A 20 -1.296 5.783 -4.691 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.641 7.278 -2.879 1.00 0.00 C ATOM 295 CE1 TYR A 20 -0.157 4.990 -4.452 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.521 6.512 -2.665 1.00 0.00 C ATOM 297 CZ TYR A 20 0.768 5.364 -3.452 1.00 0.00 C ATOM 298 OH TYR A 20 1.883 4.608 -3.239 1.00 0.00 O ATOM 0 H TYR A 20 -4.944 8.846 -4.034 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.267 6.288 -4.807 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.781 8.175 -5.116 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.809 8.572 -3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.984 5.514 -5.479 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.843 8.136 -2.255 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.009 4.095 -5.034 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.224 6.802 -1.899 1.00 0.00 H new ATOM 0 HH TYR A 20 2.682 5.141 -3.435 1.00 0.00 H new ATOM 308 N TYR A 21 -4.333 6.622 -1.538 1.00 0.00 N ATOM 309 CA TYR A 21 -4.444 5.947 -0.256 1.00 0.00 C ATOM 310 C TYR A 21 -5.221 4.655 -0.392 1.00 0.00 C ATOM 311 O TYR A 21 -4.726 3.640 0.067 1.00 0.00 O ATOM 312 CB TYR A 21 -5.133 6.830 0.794 1.00 0.00 C ATOM 313 CG TYR A 21 -4.235 7.256 1.933 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.470 8.433 1.837 1.00 0.00 C ATOM 315 CD2 TYR A 21 -4.191 6.481 3.107 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.711 8.877 2.932 1.00 0.00 C ATOM 317 CE2 TYR A 21 -3.425 6.913 4.203 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.704 8.125 4.127 1.00 0.00 C ATOM 319 OH TYR A 21 -2.034 8.579 5.217 1.00 0.00 O ATOM 0 H TYR A 21 -4.536 7.619 -1.467 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.428 5.733 0.075 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.525 7.721 0.303 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.987 6.290 1.202 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.466 8.998 0.917 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.745 5.556 3.165 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.136 9.788 2.860 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.388 6.318 5.104 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.134 7.939 5.953 1.00 0.00 H new ATOM 329 N ALA A 22 -6.397 4.664 -1.033 1.00 0.00 N ATOM 330 CA ALA A 22 -7.170 3.450 -1.269 1.00 0.00 C ATOM 331 C ALA A 22 -6.341 2.353 -1.952 1.00 0.00 C ATOM 332 O ALA A 22 -6.473 1.202 -1.561 1.00 0.00 O ATOM 333 CB ALA A 22 -8.447 3.775 -2.058 1.00 0.00 C ATOM 0 H ALA A 22 -6.833 5.511 -1.399 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.461 3.049 -0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.014 2.859 -2.227 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.056 4.479 -1.491 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.179 4.218 -3.017 1.00 0.00 H new ATOM 339 N SER A 23 -5.456 2.689 -2.897 1.00 0.00 N ATOM 340 CA SER A 23 -4.520 1.761 -3.549 1.00 0.00 C ATOM 341 C SER A 23 -3.479 1.204 -2.562 1.00 0.00 C ATOM 342 O SER A 23 -3.297 -0.010 -2.456 1.00 0.00 O ATOM 343 CB SER A 23 -3.823 2.476 -4.717 1.00 0.00 C ATOM 344 OG SER A 23 -3.651 1.596 -5.811 1.00 0.00 O ATOM 0 H SER A 23 -5.367 3.645 -3.242 1.00 0.00 H new ATOM 0 HA SER A 23 -5.091 0.912 -3.924 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.414 3.338 -5.027 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.854 2.854 -4.392 1.00 0.00 H new ATOM 0 HG SER A 23 -3.207 2.070 -6.545 1.00 0.00 H new ATOM 350 N LEU A 24 -2.816 2.089 -1.803 1.00 0.00 N ATOM 351 CA LEU A 24 -1.831 1.710 -0.781 1.00 0.00 C ATOM 352 C LEU A 24 -2.489 0.871 0.334 1.00 0.00 C ATOM 353 O LEU A 24 -2.024 -0.208 0.686 1.00 0.00 O ATOM 354 CB LEU A 24 -1.142 2.985 -0.235 1.00 0.00 C ATOM 355 CG LEU A 24 0.399 2.898 -0.185 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.995 4.249 0.212 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.898 1.856 0.815 1.00 0.00 C ATOM 0 H LEU A 24 -2.950 3.097 -1.883 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.064 1.078 -1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.427 3.833 -0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.516 3.186 0.769 1.00 0.00 H new ATOM 0 HG LEU A 24 0.718 2.605 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.082 4.172 0.243 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.705 5.004 -0.519 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.623 4.536 1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.988 1.838 0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.546 2.112 1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.517 0.873 0.537 1.00 0.00 H new ATOM 369 N ARG A 25 -3.623 1.335 0.865 1.00 0.00 N ATOM 370 CA ARG A 25 -4.442 0.642 1.857 1.00 0.00 C ATOM 371 C ARG A 25 -4.964 -0.682 1.320 1.00 0.00 C ATOM 372 O ARG A 25 -4.943 -1.663 2.052 1.00 0.00 O ATOM 373 CB ARG A 25 -5.616 1.529 2.305 1.00 0.00 C ATOM 374 CG ARG A 25 -5.859 1.393 3.810 1.00 0.00 C ATOM 375 CD ARG A 25 -7.098 2.192 4.240 1.00 0.00 C ATOM 376 NE ARG A 25 -8.356 1.597 3.742 1.00 0.00 N ATOM 377 CZ ARG A 25 -8.932 0.472 4.159 1.00 0.00 C ATOM 378 NH1 ARG A 25 -8.411 -0.245 5.130 1.00 0.00 N ATOM 379 NH2 ARG A 25 -10.038 0.041 3.596 1.00 0.00 N ATOM 0 H ARG A 25 -4.010 2.242 0.603 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.807 0.432 2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.405 2.570 2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.517 1.249 1.760 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.992 0.342 4.067 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.985 1.747 4.357 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.131 2.247 5.328 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.013 3.214 3.872 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.835 2.104 2.998 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.547 0.058 5.581 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.870 -1.104 5.433 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.462 0.570 2.833 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.473 -0.822 3.922 1.00 0.00 H new ATOM 393 N HIS A 26 -5.404 -0.733 0.055 1.00 0.00 N ATOM 394 CA HIS A 26 -5.842 -1.966 -0.589 1.00 0.00 C ATOM 395 C HIS A 26 -4.769 -3.039 -0.465 1.00 0.00 C ATOM 396 O HIS A 26 -5.125 -4.123 -0.021 1.00 0.00 O ATOM 397 CB HIS A 26 -6.242 -1.767 -2.059 1.00 0.00 C ATOM 398 CG HIS A 26 -6.616 -3.050 -2.764 1.00 0.00 C ATOM 399 ND1 HIS A 26 -6.956 -4.242 -2.162 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.626 -3.257 -4.116 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.171 -5.143 -3.131 1.00 0.00 C ATOM 402 NE2 HIS A 26 -6.978 -4.592 -4.337 1.00 0.00 N ATOM 0 H HIS A 26 -5.464 0.087 -0.548 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.741 -2.292 -0.066 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.084 -1.077 -2.107 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.415 -1.298 -2.591 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -7.031 -4.409 -1.159 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.402 -2.522 -4.875 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.460 -6.170 -2.963 1.00 0.00 H new ATOM 410 N TYR A 27 -3.499 -2.744 -0.786 1.00 0.00 N ATOM 411 CA TYR A 27 -2.375 -3.665 -0.562 1.00 0.00 C ATOM 412 C TYR A 27 -2.408 -4.253 0.853 1.00 0.00 C ATOM 413 O TYR A 27 -2.354 -5.474 1.010 1.00 0.00 O ATOM 414 CB TYR A 27 -1.013 -2.995 -0.859 1.00 0.00 C ATOM 415 CG TYR A 27 0.052 -3.175 0.226 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.521 -4.456 0.583 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.476 -2.064 0.975 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.380 -4.619 1.687 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.344 -2.208 2.068 1.00 0.00 C ATOM 420 CZ TYR A 27 1.808 -3.489 2.420 1.00 0.00 C ATOM 421 OH TYR A 27 2.687 -3.622 3.449 1.00 0.00 O ATOM 0 H TYR A 27 -3.223 -1.858 -1.209 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.490 -4.488 -1.267 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.626 -3.396 -1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.177 -1.928 -1.012 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.219 -5.318 0.006 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.126 -1.079 0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.711 -5.606 1.973 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.654 -1.342 2.635 1.00 0.00 H new ATOM 0 HH TYR A 27 2.871 -2.742 3.838 1.00 0.00 H new ATOM 431 N LEU A 28 -2.494 -3.395 1.879 1.00 0.00 N ATOM 432 CA LEU A 28 -2.553 -3.842 3.266 1.00 0.00 C ATOM 433 C LEU A 28 -3.756 -4.781 3.442 1.00 0.00 C ATOM 434 O LEU A 28 -3.570 -5.928 3.833 1.00 0.00 O ATOM 435 CB LEU A 28 -2.472 -2.631 4.232 1.00 0.00 C ATOM 436 CG LEU A 28 -3.732 -2.251 5.045 1.00 0.00 C ATOM 437 CD1 LEU A 28 -4.091 -3.303 6.104 1.00 0.00 C ATOM 438 CD2 LEU A 28 -3.540 -0.890 5.712 1.00 0.00 C ATOM 0 H LEU A 28 -2.524 -2.382 1.766 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.683 -4.441 3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.666 -2.825 4.940 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.179 -1.759 3.647 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.562 -2.204 4.339 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.983 -2.985 6.645 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.283 -4.259 5.617 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.262 -3.413 6.804 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.434 -0.634 6.281 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.682 -0.932 6.383 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.367 -0.132 4.948 1.00 0.00 H new ATOM 450 N ASN A 29 -4.953 -4.318 3.052 1.00 0.00 N ATOM 451 CA ASN A 29 -6.236 -5.023 3.129 1.00 0.00 C ATOM 452 C ASN A 29 -6.301 -6.294 2.240 1.00 0.00 C ATOM 453 O ASN A 29 -7.255 -7.068 2.342 1.00 0.00 O ATOM 454 CB ASN A 29 -7.375 -4.037 2.787 1.00 0.00 C ATOM 455 CG ASN A 29 -8.398 -3.864 3.903 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.233 -3.084 4.835 1.00 0.00 O ATOM 457 ND2 ASN A 29 -9.534 -4.522 3.797 1.00 0.00 N ATOM 0 H ASN A 29 -5.054 -3.386 2.651 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.352 -5.385 4.150 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.942 -3.065 2.551 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.886 -4.385 1.890 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.271 -4.382 4.488 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.677 -5.172 3.024 1.00 0.00 H new ATOM 464 N LEU A 30 -5.307 -6.483 1.362 1.00 0.00 N ATOM 465 CA LEU A 30 -5.059 -7.622 0.482 1.00 0.00 C ATOM 466 C LEU A 30 -4.132 -8.621 1.184 1.00 0.00 C ATOM 467 O LEU A 30 -4.503 -9.781 1.354 1.00 0.00 O ATOM 468 CB LEU A 30 -4.493 -7.094 -0.861 1.00 0.00 C ATOM 469 CG LEU A 30 -3.569 -8.030 -1.666 1.00 0.00 C ATOM 470 CD1 LEU A 30 -4.305 -9.313 -2.056 1.00 0.00 C ATOM 471 CD2 LEU A 30 -3.074 -7.307 -2.922 1.00 0.00 C ATOM 0 H LEU A 30 -4.588 -5.769 1.242 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.979 -8.161 0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.336 -6.826 -1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.943 -6.175 -0.656 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.716 -8.301 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.635 -9.959 -2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.633 -9.832 -1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.172 -9.063 -2.668 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.421 -7.970 -3.490 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.927 -7.023 -3.538 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.521 -6.413 -2.633 1.00 0.00 H new ATOM 483 N VAL A 31 -2.938 -8.182 1.605 1.00 0.00 N ATOM 484 CA VAL A 31 -1.986 -9.030 2.336 1.00 0.00 C ATOM 485 C VAL A 31 -2.600 -9.585 3.626 1.00 0.00 C ATOM 486 O VAL A 31 -2.282 -10.705 4.023 1.00 0.00 O ATOM 487 CB VAL A 31 -0.658 -8.273 2.581 1.00 0.00 C ATOM 488 CG1 VAL A 31 0.051 -8.632 3.897 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.313 -8.536 1.421 1.00 0.00 C ATOM 0 H VAL A 31 -2.605 -7.231 1.449 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.751 -9.896 1.718 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.935 -7.221 2.649 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.971 -8.054 3.984 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.603 -8.401 4.738 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.289 -9.696 3.904 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.246 -8.001 1.599 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.516 -9.605 1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.132 -8.189 0.488 1.00 0.00 H new