USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 85:sc= -2.67 USER MOD Set 1.2: A 19 SER OG : rot 62:sc= 1.29 USER MOD Set 1.3: A 24 CYS SG : rot 180:sc= -0.282 USER MOD Set 1.4: A 30 CYS SG : rot -180:sc= 0.0579 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -28.7! C(o=-30!,f=-36!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -66:sc= 1.12 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc=-0.00459 USER MOD Single : A 26 TYR OH : rot 150:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.443 -5.550 -5.798 1.00 0.00 N ATOM 114 CA LYS A 11 66.766 -4.959 -5.768 1.00 0.00 C ATOM 115 C LYS A 11 67.680 -5.652 -4.768 1.00 0.00 C ATOM 116 O LYS A 11 67.414 -6.772 -4.327 1.00 0.00 O ATOM 117 CB LYS A 11 66.661 -3.467 -5.447 1.00 0.00 C ATOM 118 CG LYS A 11 65.518 -2.777 -6.170 1.00 0.00 C ATOM 119 CD LYS A 11 65.845 -1.322 -6.457 1.00 0.00 C ATOM 120 CE LYS A 11 66.185 -1.112 -7.921 1.00 0.00 C ATOM 121 NZ LYS A 11 67.463 -1.777 -8.291 1.00 0.00 N ATOM 0 HA LYS A 11 67.210 -5.090 -6.755 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.530 -3.342 -4.372 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.598 -2.978 -5.713 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.310 -3.297 -7.105 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.613 -2.836 -5.565 1.00 0.00 H new ATOM 0 HD2 LYS A 11 64.995 -0.696 -6.185 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.685 -1.007 -5.838 1.00 0.00 H new ATOM 0 HE2 LYS A 11 65.379 -1.503 -8.541 1.00 0.00 H new ATOM 0 HE3 LYS A 11 66.257 -0.044 -8.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 67.662 -1.611 -9.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 68.237 -1.386 -7.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 67.385 -2.799 -8.117 1.00 0.00 H new ATOM 135 N THR A 12 68.772 -4.978 -4.435 1.00 0.00 N ATOM 136 CA THR A 12 69.760 -5.513 -3.507 1.00 0.00 C ATOM 137 C THR A 12 70.073 -4.526 -2.386 1.00 0.00 C ATOM 138 O THR A 12 71.222 -4.407 -1.961 1.00 0.00 O ATOM 139 CB THR A 12 71.042 -5.843 -4.261 1.00 0.00 C ATOM 140 OG1 THR A 12 72.047 -6.301 -3.371 1.00 0.00 O ATOM 141 CG2 THR A 12 71.600 -4.660 -5.028 1.00 0.00 C ATOM 0 H THR A 12 68.998 -4.052 -4.797 1.00 0.00 H new ATOM 0 HA THR A 12 69.343 -6.415 -3.058 1.00 0.00 H new ATOM 0 HB THR A 12 70.770 -6.622 -4.974 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.312 -5.571 -2.773 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.513 -4.959 -5.544 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.865 -4.320 -5.758 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.824 -3.849 -4.334 1.00 0.00 H new ATOM 149 N GLU A 13 69.059 -3.802 -1.932 1.00 0.00 N ATOM 150 CA GLU A 13 69.225 -2.823 -0.884 1.00 0.00 C ATOM 151 C GLU A 13 68.327 -3.139 0.314 1.00 0.00 C ATOM 152 O GLU A 13 67.755 -4.223 0.394 1.00 0.00 O ATOM 153 CB GLU A 13 68.921 -1.439 -1.428 1.00 0.00 C ATOM 154 CG GLU A 13 70.158 -0.600 -1.680 1.00 0.00 C ATOM 155 CD GLU A 13 70.063 0.223 -2.951 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.343 1.245 -2.945 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.707 -0.154 -3.952 1.00 0.00 O ATOM 0 H GLU A 13 68.105 -3.881 -2.283 1.00 0.00 H new ATOM 0 HA GLU A 13 70.258 -2.854 -0.539 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.364 -1.538 -2.360 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.274 -0.915 -0.724 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.318 0.066 -0.832 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.028 -1.254 -1.740 1.00 0.00 H new ATOM 164 N LEU A 14 68.234 -2.205 1.261 1.00 0.00 N ATOM 165 CA LEU A 14 67.420 -2.417 2.455 1.00 0.00 C ATOM 166 C LEU A 14 67.138 -1.117 3.211 1.00 0.00 C ATOM 167 O LEU A 14 67.988 -0.235 3.301 1.00 0.00 O ATOM 168 CB LEU A 14 68.095 -3.417 3.406 1.00 0.00 C ATOM 169 CG LEU A 14 69.634 -3.399 3.466 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.237 -4.372 2.466 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.184 -2.001 3.250 1.00 0.00 C ATOM 0 H LEU A 14 68.708 -1.303 1.224 1.00 0.00 H new ATOM 0 HA LEU A 14 66.468 -2.820 2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.715 -3.237 4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.779 -4.421 3.121 1.00 0.00 H new ATOM 0 HG LEU A 14 69.920 -3.720 4.467 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.324 -4.336 2.533 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.893 -5.382 2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.926 -4.097 1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.273 -2.027 3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.873 -1.635 2.271 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.802 -1.336 4.024 1.00 0.00 H new ATOM 183 N CYS A 15 65.940 -1.016 3.775 1.00 0.00 N ATOM 184 CA CYS A 15 65.558 0.161 4.535 1.00 0.00 C ATOM 185 C CYS A 15 66.443 0.268 5.783 1.00 0.00 C ATOM 186 O CYS A 15 66.063 -0.189 6.860 1.00 0.00 O ATOM 187 CB CYS A 15 64.055 0.089 4.907 1.00 0.00 C ATOM 188 SG CYS A 15 63.316 1.638 5.558 1.00 0.00 S ATOM 0 H CYS A 15 65.219 -1.736 3.719 1.00 0.00 H new ATOM 0 HA CYS A 15 65.705 1.057 3.932 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.495 -0.214 4.022 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.922 -0.695 5.652 1.00 0.00 H new ATOM 0 HG CYS A 15 62.945 2.392 4.566 1.00 0.00 H new ATOM 193 N ARG A 16 67.637 0.864 5.627 1.00 0.00 N ATOM 194 CA ARG A 16 68.581 1.001 6.733 1.00 0.00 C ATOM 195 C ARG A 16 68.218 2.173 7.657 1.00 0.00 C ATOM 196 O ARG A 16 67.332 2.052 8.504 1.00 0.00 O ATOM 197 CB ARG A 16 70.014 1.160 6.189 1.00 0.00 C ATOM 198 CG ARG A 16 70.903 -0.068 6.382 1.00 0.00 C ATOM 199 CD ARG A 16 70.130 -1.377 6.304 1.00 0.00 C ATOM 200 NE ARG A 16 71.022 -2.521 6.129 1.00 0.00 N ATOM 201 CZ ARG A 16 70.820 -3.720 6.676 1.00 0.00 C ATOM 202 NH1 ARG A 16 69.754 -3.946 7.435 1.00 0.00 N ATOM 203 NH2 ARG A 16 71.685 -4.697 6.457 1.00 0.00 N ATOM 0 H ARG A 16 67.965 1.256 4.744 1.00 0.00 H new ATOM 0 HA ARG A 16 68.525 0.092 7.332 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.962 1.392 5.125 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.483 2.013 6.679 1.00 0.00 H new ATOM 0 HG2 ARG A 16 71.684 -0.068 5.622 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.400 -0.002 7.350 1.00 0.00 H new ATOM 0 HD2 ARG A 16 69.544 -1.508 7.213 1.00 0.00 H new ATOM 0 HD3 ARG A 16 69.425 -1.335 5.474 1.00 0.00 H new ATOM 0 HE ARG A 16 71.853 -2.394 5.551 1.00 0.00 H new ATOM 0 HH11 ARG A 16 69.081 -3.199 7.604 1.00 0.00 H new ATOM 0 HH12 ARG A 16 69.609 -4.867 7.849 1.00 0.00 H new ATOM 0 HH21 ARG A 16 72.503 -4.532 5.871 1.00 0.00 H new ATOM 0 HH22 ARG A 16 71.533 -5.615 6.874 1.00 0.00 H new ATOM 217 N THR A 17 68.912 3.301 7.497 1.00 0.00 N ATOM 218 CA THR A 17 68.663 4.484 8.313 1.00 0.00 C ATOM 219 C THR A 17 67.319 5.087 7.952 1.00 0.00 C ATOM 220 O THR A 17 66.663 5.741 8.758 1.00 0.00 O ATOM 221 CB THR A 17 69.771 5.522 8.108 1.00 0.00 C ATOM 222 OG1 THR A 17 69.502 6.695 8.856 1.00 0.00 O ATOM 223 CG2 THR A 17 69.951 5.936 6.661 1.00 0.00 C ATOM 0 H THR A 17 69.653 3.417 6.806 1.00 0.00 H new ATOM 0 HA THR A 17 68.654 4.187 9.362 1.00 0.00 H new ATOM 0 HB THR A 17 70.686 5.034 8.445 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.221 7.346 8.714 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.751 6.672 6.590 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.208 5.062 6.062 1.00 0.00 H new ATOM 0 HG23 THR A 17 69.024 6.371 6.289 1.00 0.00 H new ATOM 231 N TYR A 18 66.920 4.827 6.722 1.00 0.00 N ATOM 232 CA TYR A 18 65.681 5.291 6.161 1.00 0.00 C ATOM 233 C TYR A 18 64.503 4.980 7.086 1.00 0.00 C ATOM 234 O TYR A 18 63.716 5.862 7.434 1.00 0.00 O ATOM 235 CB TYR A 18 65.516 4.570 4.836 1.00 0.00 C ATOM 236 CG TYR A 18 66.453 5.042 3.736 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.800 5.324 3.968 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.969 5.242 2.460 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.618 5.775 2.954 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.775 5.700 1.446 1.00 0.00 C ATOM 241 CZ TYR A 18 68.101 5.960 1.693 1.00 0.00 C ATOM 242 OH TYR A 18 68.912 6.419 0.676 1.00 0.00 O ATOM 0 H TYR A 18 67.472 4.269 6.071 1.00 0.00 H new ATOM 0 HA TYR A 18 65.699 6.373 6.029 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.673 3.503 4.996 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.488 4.693 4.496 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.208 5.187 4.958 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.930 5.033 2.253 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.660 5.982 3.149 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.367 5.855 0.458 1.00 0.00 H new ATOM 0 HH TYR A 18 68.390 6.493 -0.150 1.00 0.00 H new ATOM 252 N SER A 19 64.400 3.706 7.465 1.00 0.00 N ATOM 253 CA SER A 19 63.335 3.210 8.341 1.00 0.00 C ATOM 254 C SER A 19 63.107 4.093 9.572 1.00 0.00 C ATOM 255 O SER A 19 62.101 3.947 10.266 1.00 0.00 O ATOM 256 CB SER A 19 63.653 1.779 8.782 1.00 0.00 C ATOM 257 OG SER A 19 62.612 0.891 8.416 1.00 0.00 O ATOM 0 H SER A 19 65.057 2.983 7.171 1.00 0.00 H new ATOM 0 HA SER A 19 62.412 3.233 7.761 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.589 1.454 8.328 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.796 1.751 9.862 1.00 0.00 H new ATOM 0 HG SER A 19 62.519 0.880 7.440 1.00 0.00 H new ATOM 263 N GLU A 20 64.031 5.005 9.838 1.00 0.00 N ATOM 264 CA GLU A 20 63.917 5.903 10.978 1.00 0.00 C ATOM 265 C GLU A 20 63.295 7.226 10.559 1.00 0.00 C ATOM 266 O GLU A 20 63.587 8.278 11.123 1.00 0.00 O ATOM 267 CB GLU A 20 65.284 6.137 11.606 1.00 0.00 C ATOM 268 CG GLU A 20 65.304 5.805 13.076 1.00 0.00 C ATOM 269 CD GLU A 20 66.515 6.369 13.791 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.627 5.834 13.592 1.00 0.00 O ATOM 271 OE2 GLU A 20 66.354 7.348 14.549 1.00 0.00 O ATOM 0 H GLU A 20 64.872 5.143 9.277 1.00 0.00 H new ATOM 0 HA GLU A 20 63.267 5.437 11.718 1.00 0.00 H new ATOM 0 HB2 GLU A 20 66.027 5.530 11.089 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.571 7.179 11.468 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.399 6.193 13.543 1.00 0.00 H new ATOM 0 HG3 GLU A 20 65.287 4.722 13.199 1.00 0.00 H new ATOM 278 N SER A 21 62.434 7.144 9.563 1.00 0.00 N ATOM 279 CA SER A 21 61.741 8.314 9.030 1.00 0.00 C ATOM 280 C SER A 21 62.709 9.234 8.290 1.00 0.00 C ATOM 281 O SER A 21 62.436 10.419 8.110 1.00 0.00 O ATOM 282 CB SER A 21 61.044 9.082 10.156 1.00 0.00 C ATOM 283 OG SER A 21 60.416 8.194 11.064 1.00 0.00 O ATOM 0 H SER A 21 62.192 6.269 9.098 1.00 0.00 H new ATOM 0 HA SER A 21 60.990 7.965 8.322 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.772 9.696 10.687 1.00 0.00 H new ATOM 0 HB3 SER A 21 60.303 9.760 9.734 1.00 0.00 H new ATOM 0 HG SER A 21 59.979 8.708 11.775 1.00 0.00 H new ATOM 289 N GLY A 22 63.841 8.678 7.866 1.00 0.00 N ATOM 290 CA GLY A 22 64.834 9.451 7.160 1.00 0.00 C ATOM 291 C GLY A 22 64.399 9.841 5.763 1.00 0.00 C ATOM 292 O GLY A 22 63.776 10.882 5.558 1.00 0.00 O ATOM 0 H GLY A 22 64.084 7.697 8.003 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.057 10.353 7.730 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.758 8.876 7.099 1.00 0.00 H new ATOM 296 N ARG A 23 64.765 9.007 4.807 1.00 0.00 N ATOM 297 CA ARG A 23 64.449 9.240 3.404 1.00 0.00 C ATOM 298 C ARG A 23 63.359 8.306 2.917 1.00 0.00 C ATOM 299 O ARG A 23 62.268 8.724 2.534 1.00 0.00 O ATOM 300 CB ARG A 23 65.702 9.032 2.558 1.00 0.00 C ATOM 301 CG ARG A 23 65.578 9.512 1.121 1.00 0.00 C ATOM 302 CD ARG A 23 65.047 8.417 0.203 1.00 0.00 C ATOM 303 NE ARG A 23 64.636 8.940 -1.095 1.00 0.00 N ATOM 304 CZ ARG A 23 63.421 9.418 -1.354 1.00 0.00 C ATOM 305 NH1 ARG A 23 62.500 9.470 -0.396 1.00 0.00 N ATOM 306 NH2 ARG A 23 63.126 9.850 -2.572 1.00 0.00 N ATOM 0 H ARG A 23 65.289 8.149 4.978 1.00 0.00 H new ATOM 0 HA ARG A 23 64.091 10.265 3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.535 9.552 3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.950 7.971 2.553 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.912 10.374 1.082 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.552 9.845 0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 23 65.817 7.659 0.060 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.199 7.924 0.680 1.00 0.00 H new ATOM 0 HE ARG A 23 65.321 8.939 -1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 23 62.723 9.142 0.544 1.00 0.00 H new ATOM 0 HH12 ARG A 23 61.571 9.837 -0.601 1.00 0.00 H new ATOM 0 HH21 ARG A 23 63.830 9.816 -3.310 1.00 0.00 H new ATOM 0 HH22 ARG A 23 62.195 10.216 -2.772 1.00 0.00 H new ATOM 320 N CYS A 24 63.693 7.039 2.930 1.00 0.00 N ATOM 321 CA CYS A 24 62.804 5.985 2.468 1.00 0.00 C ATOM 322 C CYS A 24 62.503 6.188 0.984 1.00 0.00 C ATOM 323 O CYS A 24 61.451 6.719 0.617 1.00 0.00 O ATOM 324 CB CYS A 24 61.498 5.943 3.259 1.00 0.00 C ATOM 325 SG CYS A 24 61.462 4.787 4.682 1.00 0.00 S ATOM 0 H CYS A 24 64.596 6.701 3.263 1.00 0.00 H new ATOM 0 HA CYS A 24 63.310 5.032 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.285 6.947 3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.691 5.675 2.577 1.00 0.00 H new ATOM 0 HG CYS A 24 60.301 4.852 5.264 1.00 0.00 H new ATOM 330 N ARG A 25 63.450 5.770 0.140 1.00 0.00 N ATOM 331 CA ARG A 25 63.324 5.903 -1.313 1.00 0.00 C ATOM 332 C ARG A 25 61.958 5.414 -1.823 1.00 0.00 C ATOM 333 O ARG A 25 61.506 5.799 -2.897 1.00 0.00 O ATOM 334 CB ARG A 25 64.476 5.146 -1.981 1.00 0.00 C ATOM 335 CG ARG A 25 64.407 5.113 -3.499 1.00 0.00 C ATOM 336 CD ARG A 25 64.821 6.447 -4.099 1.00 0.00 C ATOM 337 NE ARG A 25 64.907 6.391 -5.555 1.00 0.00 N ATOM 338 CZ ARG A 25 64.946 7.470 -6.334 1.00 0.00 C ATOM 339 NH1 ARG A 25 64.905 8.684 -5.798 1.00 0.00 N ATOM 340 NH2 ARG A 25 65.028 7.336 -7.651 1.00 0.00 N ATOM 0 H ARG A 25 64.320 5.333 0.442 1.00 0.00 H new ATOM 0 HA ARG A 25 63.383 6.959 -1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.418 5.605 -1.682 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.487 4.122 -1.607 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.057 4.324 -3.878 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.392 4.869 -3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.103 7.213 -3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.787 6.744 -3.690 1.00 0.00 H new ATOM 0 HE ARG A 25 64.939 5.474 -6.001 1.00 0.00 H new ATOM 0 HH11 ARG A 25 64.843 8.793 -4.786 1.00 0.00 H new ATOM 0 HH12 ARG A 25 64.935 9.508 -6.399 1.00 0.00 H new ATOM 0 HH21 ARG A 25 65.061 6.406 -8.068 1.00 0.00 H new ATOM 0 HH22 ARG A 25 65.058 8.163 -8.247 1.00 0.00 H new ATOM 354 N TYR A 26 61.308 4.599 -1.014 1.00 0.00 N ATOM 355 CA TYR A 26 59.979 4.065 -1.285 1.00 0.00 C ATOM 356 C TYR A 26 59.226 4.066 0.045 1.00 0.00 C ATOM 357 O TYR A 26 58.780 3.034 0.525 1.00 0.00 O ATOM 358 CB TYR A 26 60.045 2.634 -1.844 1.00 0.00 C ATOM 359 CG TYR A 26 60.903 2.447 -3.079 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.930 3.385 -4.102 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.672 1.300 -3.224 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.702 3.184 -5.230 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.445 1.093 -4.342 1.00 0.00 C ATOM 364 CZ TYR A 26 62.459 2.037 -5.345 1.00 0.00 C ATOM 365 OH TYR A 26 63.230 1.834 -6.467 1.00 0.00 O ATOM 0 H TYR A 26 61.696 4.280 -0.127 1.00 0.00 H new ATOM 0 HA TYR A 26 59.478 4.676 -2.036 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.420 1.975 -1.061 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.031 2.308 -2.076 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.339 4.285 -4.015 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.663 0.555 -2.442 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.713 3.922 -6.018 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.038 0.195 -4.433 1.00 0.00 H new ATOM 0 HH TYR A 26 64.017 1.299 -6.231 1.00 0.00 H new ATOM 375 N GLY A 27 59.123 5.245 0.645 1.00 0.00 N ATOM 376 CA GLY A 27 58.482 5.393 1.954 1.00 0.00 C ATOM 377 C GLY A 27 57.269 4.511 2.203 1.00 0.00 C ATOM 378 O GLY A 27 57.064 4.067 3.331 1.00 0.00 O ATOM 0 H GLY A 27 59.474 6.117 0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 27 59.223 5.184 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.181 6.434 2.074 1.00 0.00 H new ATOM 382 N ALA A 28 56.466 4.249 1.188 1.00 0.00 N ATOM 383 CA ALA A 28 55.285 3.411 1.366 1.00 0.00 C ATOM 384 C ALA A 28 55.418 2.080 0.635 1.00 0.00 C ATOM 385 O ALA A 28 54.657 1.145 0.886 1.00 0.00 O ATOM 386 CB ALA A 28 54.040 4.150 0.898 1.00 0.00 C ATOM 0 H ALA A 28 56.604 4.598 0.240 1.00 0.00 H new ATOM 0 HA ALA A 28 55.193 3.192 2.430 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.166 3.514 1.036 1.00 0.00 H new ATOM 0 HB2 ALA A 28 53.919 5.064 1.480 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.142 4.402 -0.157 1.00 0.00 H new ATOM 392 N LYS A 29 56.360 2.017 -0.289 1.00 0.00 N ATOM 393 CA LYS A 29 56.580 0.840 -1.089 1.00 0.00 C ATOM 394 C LYS A 29 58.009 0.343 -1.005 1.00 0.00 C ATOM 395 O LYS A 29 58.500 -0.291 -1.940 1.00 0.00 O ATOM 396 CB LYS A 29 56.265 1.183 -2.526 1.00 0.00 C ATOM 397 CG LYS A 29 55.759 0.003 -3.303 1.00 0.00 C ATOM 398 CD LYS A 29 54.393 0.280 -3.910 1.00 0.00 C ATOM 399 CE LYS A 29 53.292 0.181 -2.865 1.00 0.00 C ATOM 400 NZ LYS A 29 52.771 -1.207 -2.739 1.00 0.00 N ATOM 0 H LYS A 29 56.993 2.788 -0.501 1.00 0.00 H new ATOM 0 HA LYS A 29 55.935 0.046 -0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.519 1.977 -2.551 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.162 1.573 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.467 -0.243 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.698 -0.866 -2.648 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.386 1.275 -4.355 1.00 0.00 H new ATOM 0 HD3 LYS A 29 54.199 -0.430 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.676 0.514 -1.901 1.00 0.00 H new ATOM 0 HE3 LYS A 29 52.476 0.852 -3.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 52.023 -1.233 -2.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 52.382 -1.516 -3.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 53.544 -1.844 -2.459 1.00 0.00 H new ATOM 414 N CYS A 30 58.694 0.647 0.086 1.00 0.00 N ATOM 415 CA CYS A 30 60.093 0.249 0.198 1.00 0.00 C ATOM 416 C CYS A 30 60.311 -1.189 0.633 1.00 0.00 C ATOM 417 O CYS A 30 59.775 -1.659 1.636 1.00 0.00 O ATOM 418 CB CYS A 30 60.897 1.184 1.101 1.00 0.00 C ATOM 419 SG CYS A 30 60.386 1.253 2.854 1.00 0.00 S ATOM 0 H CYS A 30 58.320 1.154 0.888 1.00 0.00 H new ATOM 0 HA CYS A 30 60.463 0.329 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.944 0.882 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.840 2.191 0.688 1.00 0.00 H new ATOM 0 HG CYS A 30 61.149 2.087 3.496 1.00 0.00 H new ATOM 424 N GLN A 31 61.140 -1.861 -0.153 1.00 0.00 N ATOM 425 CA GLN A 31 61.522 -3.238 0.083 1.00 0.00 C ATOM 426 C GLN A 31 63.030 -3.406 -0.093 1.00 0.00 C ATOM 427 O GLN A 31 63.604 -4.412 0.321 1.00 0.00 O ATOM 428 CB GLN A 31 60.783 -4.163 -0.870 1.00 0.00 C ATOM 429 CG GLN A 31 59.898 -5.173 -0.167 1.00 0.00 C ATOM 430 CD GLN A 31 59.755 -6.467 -0.946 1.00 0.00 C ATOM 431 OE1 GLN A 31 59.981 -7.553 -0.413 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.381 -6.355 -2.213 1.00 0.00 N ATOM 0 H GLN A 31 61.570 -1.455 -0.984 1.00 0.00 H new ATOM 0 HA GLN A 31 61.254 -3.500 1.106 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.172 -3.564 -1.545 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.510 -4.694 -1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.312 -5.390 0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 31 58.911 -4.738 -0.009 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.204 -5.434 -2.613 1.00 0.00 H new ATOM 0 HE22 GLN A 31 59.270 -7.190 -2.788 1.00 0.00 H new ATOM 441 N PHE A 32 63.667 -2.413 -0.719 1.00 0.00 N ATOM 442 CA PHE A 32 65.101 -2.467 -0.960 1.00 0.00 C ATOM 443 C PHE A 32 65.725 -1.091 -1.172 1.00 0.00 C ATOM 444 O PHE A 32 66.332 -0.538 -0.259 1.00 0.00 O ATOM 445 CB PHE A 32 65.394 -3.318 -2.183 1.00 0.00 C ATOM 446 CG PHE A 32 65.182 -4.777 -1.980 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.954 -5.341 -2.249 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.223 -5.589 -1.569 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.760 -6.704 -2.114 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.039 -6.949 -1.423 1.00 0.00 C ATOM 451 CZ PHE A 32 64.804 -7.509 -1.699 1.00 0.00 C ATOM 0 H PHE A 32 63.211 -1.569 -1.064 1.00 0.00 H new ATOM 0 HA PHE A 32 65.542 -2.903 -0.064 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.762 -2.982 -3.005 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.427 -3.152 -2.487 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.135 -4.713 -2.568 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.190 -5.155 -1.360 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.795 -7.138 -2.332 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.856 -7.574 -1.094 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.656 -8.573 -1.590 1.00 0.00 H new ATOM 461 N ALA A 33 65.625 -0.574 -2.407 1.00 0.00 N ATOM 462 CA ALA A 33 66.223 0.715 -2.765 1.00 0.00 C ATOM 463 C ALA A 33 66.105 1.718 -1.631 1.00 0.00 C ATOM 464 O ALA A 33 65.042 2.276 -1.402 1.00 0.00 O ATOM 465 CB ALA A 33 65.594 1.267 -4.036 1.00 0.00 C ATOM 0 H ALA A 33 65.134 -1.033 -3.174 1.00 0.00 H new ATOM 0 HA ALA A 33 67.284 0.546 -2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.053 2.224 -4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.754 0.566 -4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.524 1.407 -3.881 1.00 0.00 H new ATOM 471 N HIS A 34 67.210 1.926 -0.926 1.00 0.00 N ATOM 472 CA HIS A 34 67.248 2.842 0.210 1.00 0.00 C ATOM 473 C HIS A 34 68.728 3.175 0.558 1.00 0.00 C ATOM 474 O HIS A 34 69.541 3.356 -0.346 1.00 0.00 O ATOM 475 CB HIS A 34 66.539 2.160 1.386 1.00 0.00 C ATOM 476 CG HIS A 34 65.133 2.572 1.648 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.183 2.907 0.715 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.526 2.655 2.835 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.049 3.174 1.386 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.224 3.021 2.678 1.00 0.00 N ATOM 0 H HIS A 34 68.100 1.469 -1.123 1.00 0.00 H new ATOM 0 HA HIS A 34 66.743 3.780 -0.022 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.552 1.084 1.213 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.122 2.345 2.288 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.313 2.946 -0.296 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.001 2.459 3.785 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.120 3.474 0.925 1.00 0.00 H new ATOM 488 N GLY A 35 69.084 3.224 1.858 1.00 0.00 N ATOM 489 CA GLY A 35 70.440 3.504 2.261 1.00 0.00 C ATOM 490 C GLY A 35 71.388 2.394 1.887 1.00 0.00 C ATOM 491 O GLY A 35 71.055 1.523 1.083 1.00 0.00 O ATOM 0 H GLY A 35 68.437 3.071 2.632 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.770 4.433 1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.472 3.658 3.340 1.00 0.00 H new ATOM 495 N LEU A 36 72.563 2.413 2.499 1.00 0.00 N ATOM 496 CA LEU A 36 73.578 1.400 2.262 1.00 0.00 C ATOM 497 C LEU A 36 72.953 0.015 2.269 1.00 0.00 C ATOM 498 O LEU A 36 72.413 -0.431 3.275 1.00 0.00 O ATOM 499 CB LEU A 36 74.668 1.492 3.323 1.00 0.00 C ATOM 500 CG LEU A 36 75.949 0.722 3.009 1.00 0.00 C ATOM 501 CD1 LEU A 36 77.140 1.368 3.704 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.808 -0.736 3.423 1.00 0.00 C ATOM 0 H LEU A 36 72.838 3.129 3.171 1.00 0.00 H new ATOM 0 HA LEU A 36 74.025 1.575 1.283 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.921 2.542 3.470 1.00 0.00 H new ATOM 0 HB3 LEU A 36 74.265 1.126 4.267 1.00 0.00 H new ATOM 0 HG LEU A 36 76.121 0.756 1.933 1.00 0.00 H new ATOM 0 HD11 LEU A 36 78.045 0.808 3.470 1.00 0.00 H new ATOM 0 HD12 LEU A 36 77.250 2.396 3.358 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.979 1.364 4.782 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.730 -1.270 3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.614 -0.793 4.494 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.979 -1.190 2.879 1.00 0.00 H new ATOM 514 N GLY A 37 73.033 -0.647 1.135 1.00 0.00 N ATOM 515 CA GLY A 37 72.481 -1.970 0.994 1.00 0.00 C ATOM 516 C GLY A 37 73.088 -2.704 -0.167 1.00 0.00 C ATOM 517 O GLY A 37 72.617 -2.613 -1.300 1.00 0.00 O ATOM 0 H GLY A 37 73.480 -0.284 0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 37 72.651 -2.535 1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.402 -1.901 0.857 1.00 0.00 H new