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 88:sc= -4.72 USER MOD Set 1.2: A 24 CYS SG : rot 69:sc= -0.132 USER MOD Set 1.3: A 30 CYS SG : rot -176:sc= 0.106 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -28! C(o=-33!,f=-38!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -56:sc= 1.25 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 19 SER OG : rot -74:sc= 0.989 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180: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 65.531 -5.500 -5.937 1.00 0.00 N ATOM 114 CA LYS A 11 66.893 -5.011 -5.841 1.00 0.00 C ATOM 115 C LYS A 11 67.695 -5.748 -4.771 1.00 0.00 C ATOM 116 O LYS A 11 67.306 -6.819 -4.308 1.00 0.00 O ATOM 117 CB LYS A 11 66.877 -3.510 -5.563 1.00 0.00 C ATOM 118 CG LYS A 11 65.871 -2.758 -6.419 1.00 0.00 C ATOM 119 CD LYS A 11 66.294 -1.313 -6.627 1.00 0.00 C ATOM 120 CE LYS A 11 66.100 -0.872 -8.067 1.00 0.00 C ATOM 121 NZ LYS A 11 66.911 0.334 -8.389 1.00 0.00 N ATOM 0 HA LYS A 11 67.388 -5.201 -6.793 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.647 -3.343 -4.511 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.872 -3.103 -5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.771 -3.253 -7.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.891 -2.787 -5.943 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.716 -0.666 -5.967 1.00 0.00 H new ATOM 0 HD3 LYS A 11 67.342 -1.197 -6.349 1.00 0.00 H new ATOM 0 HE2 LYS A 11 66.377 -1.686 -8.737 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.046 -0.659 -8.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 66.752 0.605 -9.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 66.629 1.118 -7.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 67.919 0.123 -8.245 1.00 0.00 H new ATOM 135 N THR A 12 68.831 -5.165 -4.407 1.00 0.00 N ATOM 136 CA THR A 12 69.723 -5.758 -3.411 1.00 0.00 C ATOM 137 C THR A 12 70.099 -4.759 -2.313 1.00 0.00 C ATOM 138 O THR A 12 71.239 -4.737 -1.845 1.00 0.00 O ATOM 139 CB THR A 12 70.989 -6.264 -4.099 1.00 0.00 C ATOM 140 OG1 THR A 12 71.957 -6.666 -3.139 1.00 0.00 O ATOM 141 CG2 THR A 12 71.619 -5.225 -5.008 1.00 0.00 C ATOM 0 H THR A 12 69.160 -4.278 -4.787 1.00 0.00 H new ATOM 0 HA THR A 12 69.194 -6.586 -2.939 1.00 0.00 H new ATOM 0 HB THR A 12 70.680 -7.113 -4.709 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.145 -5.920 -2.532 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.515 -5.641 -5.470 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.908 -4.942 -5.785 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.887 -4.345 -4.424 1.00 0.00 H new ATOM 149 N GLU A 13 69.143 -3.922 -1.925 1.00 0.00 N ATOM 150 CA GLU A 13 69.364 -2.914 -0.911 1.00 0.00 C ATOM 151 C GLU A 13 68.445 -3.128 0.305 1.00 0.00 C ATOM 152 O GLU A 13 67.751 -4.139 0.385 1.00 0.00 O ATOM 153 CB GLU A 13 69.136 -1.542 -1.521 1.00 0.00 C ATOM 154 CG GLU A 13 70.414 -0.795 -1.880 1.00 0.00 C ATOM 155 CD GLU A 13 70.223 0.188 -3.019 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.549 1.219 -2.807 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.743 -0.072 -4.125 1.00 0.00 O ATOM 0 H GLU A 13 68.197 -3.928 -2.307 1.00 0.00 H new ATOM 0 HA GLU A 13 70.391 -2.991 -0.554 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.529 -1.653 -2.420 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.560 -0.937 -0.821 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.775 -0.260 -1.002 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.185 -1.515 -2.154 1.00 0.00 H new ATOM 164 N LEU A 14 68.467 -2.194 1.269 1.00 0.00 N ATOM 165 CA LEU A 14 67.642 -2.326 2.478 1.00 0.00 C ATOM 166 C LEU A 14 67.362 -0.988 3.166 1.00 0.00 C ATOM 167 O LEU A 14 68.169 -0.062 3.125 1.00 0.00 O ATOM 168 CB LEU A 14 68.310 -3.256 3.500 1.00 0.00 C ATOM 169 CG LEU A 14 69.823 -3.083 3.668 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.573 -3.750 2.533 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.186 -1.611 3.764 1.00 0.00 C ATOM 0 H LEU A 14 69.039 -1.350 1.236 1.00 0.00 H new ATOM 0 HA LEU A 14 66.694 -2.743 2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.836 -3.101 4.469 1.00 0.00 H new ATOM 0 HB3 LEU A 14 68.111 -4.287 3.209 1.00 0.00 H new ATOM 0 HG LEU A 14 70.119 -3.569 4.598 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.645 -3.613 2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 14 70.342 -4.815 2.520 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.273 -3.302 1.586 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.265 -1.509 3.883 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.871 -1.099 2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.683 -1.167 4.623 1.00 0.00 H new ATOM 183 N CYS A 15 66.214 -0.927 3.832 1.00 0.00 N ATOM 184 CA CYS A 15 65.797 0.255 4.572 1.00 0.00 C ATOM 185 C CYS A 15 66.606 0.353 5.873 1.00 0.00 C ATOM 186 O CYS A 15 66.188 -0.166 6.909 1.00 0.00 O ATOM 187 CB CYS A 15 64.272 0.173 4.858 1.00 0.00 C ATOM 188 SG CYS A 15 63.485 1.682 5.556 1.00 0.00 S ATOM 0 H CYS A 15 65.547 -1.697 3.873 1.00 0.00 H new ATOM 0 HA CYS A 15 65.986 1.154 3.985 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.763 -0.077 3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 15 64.098 -0.653 5.548 1.00 0.00 H new ATOM 0 HG CYS A 15 63.112 2.465 4.587 1.00 0.00 H new ATOM 193 N ARG A 16 67.778 1.006 5.814 1.00 0.00 N ATOM 194 CA ARG A 16 68.647 1.136 6.976 1.00 0.00 C ATOM 195 C ARG A 16 68.140 2.205 7.955 1.00 0.00 C ATOM 196 O ARG A 16 67.233 1.950 8.749 1.00 0.00 O ATOM 197 CB ARG A 16 70.080 1.458 6.521 1.00 0.00 C ATOM 198 CG ARG A 16 70.991 0.240 6.495 1.00 0.00 C ATOM 199 CD ARG A 16 72.416 0.621 6.133 1.00 0.00 C ATOM 200 NE ARG A 16 72.877 1.767 6.907 1.00 0.00 N ATOM 201 CZ ARG A 16 73.929 2.509 6.583 1.00 0.00 C ATOM 202 NH1 ARG A 16 74.631 2.237 5.490 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.278 3.530 7.353 1.00 0.00 N ATOM 0 H ARG A 16 68.138 1.450 4.969 1.00 0.00 H new ATOM 0 HA ARG A 16 68.641 0.184 7.508 1.00 0.00 H new ATOM 0 HB2 ARG A 16 70.047 1.900 5.525 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.506 2.207 7.188 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.979 -0.246 7.471 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.612 -0.484 5.774 1.00 0.00 H new ATOM 0 HD2 ARG A 16 73.076 -0.228 6.310 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.472 0.853 5.069 1.00 0.00 H new ATOM 0 HE ARG A 16 72.359 2.014 7.750 1.00 0.00 H new ATOM 0 HH11 ARG A 16 74.363 1.454 4.894 1.00 0.00 H new ATOM 0 HH12 ARG A 16 75.438 2.811 5.246 1.00 0.00 H new ATOM 0 HH21 ARG A 16 73.739 3.744 8.192 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.086 4.102 7.107 1.00 0.00 H new ATOM 217 N THR A 17 68.735 3.399 7.894 1.00 0.00 N ATOM 218 CA THR A 17 68.354 4.509 8.759 1.00 0.00 C ATOM 219 C THR A 17 67.012 5.076 8.320 1.00 0.00 C ATOM 220 O THR A 17 66.283 5.691 9.095 1.00 0.00 O ATOM 221 CB THR A 17 69.423 5.606 8.706 1.00 0.00 C ATOM 222 OG1 THR A 17 69.151 6.621 9.655 1.00 0.00 O ATOM 223 CG2 THR A 17 69.535 6.267 7.348 1.00 0.00 C ATOM 0 H THR A 17 69.491 3.619 7.245 1.00 0.00 H new ATOM 0 HA THR A 17 68.268 4.144 9.782 1.00 0.00 H new ATOM 0 HB THR A 17 70.364 5.101 8.927 1.00 0.00 H new ATOM 0 HG1 THR A 17 69.846 7.310 9.605 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.309 7.034 7.379 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.795 5.519 6.599 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.581 6.725 7.087 1.00 0.00 H new ATOM 231 N TYR A 18 66.709 4.839 7.057 1.00 0.00 N ATOM 232 CA TYR A 18 65.498 5.282 6.418 1.00 0.00 C ATOM 233 C TYR A 18 64.262 4.931 7.243 1.00 0.00 C ATOM 234 O TYR A 18 63.405 5.777 7.499 1.00 0.00 O ATOM 235 CB TYR A 18 65.440 4.584 5.069 1.00 0.00 C ATOM 236 CG TYR A 18 66.417 5.119 4.039 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.733 5.432 4.357 1.00 0.00 C ATOM 238 CD2 TYR A 18 66.002 5.345 2.743 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.596 5.937 3.409 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.854 5.857 1.793 1.00 0.00 C ATOM 241 CZ TYR A 18 68.151 6.148 2.129 1.00 0.00 C ATOM 242 OH TYR A 18 69.008 6.661 1.181 1.00 0.00 O ATOM 0 H TYR A 18 67.323 4.315 6.433 1.00 0.00 H new ATOM 0 HA TYR A 18 65.505 6.367 6.313 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.633 3.521 5.216 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.429 4.673 4.672 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.086 5.277 5.366 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.983 5.114 2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.618 6.166 3.673 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.503 6.029 0.786 1.00 0.00 H new ATOM 0 HH TYR A 18 68.536 6.748 0.326 1.00 0.00 H new ATOM 252 N SER A 19 64.186 3.664 7.641 1.00 0.00 N ATOM 253 CA SER A 19 63.070 3.135 8.429 1.00 0.00 C ATOM 254 C SER A 19 62.677 4.032 9.599 1.00 0.00 C ATOM 255 O SER A 19 61.600 3.871 10.173 1.00 0.00 O ATOM 256 CB SER A 19 63.432 1.751 8.964 1.00 0.00 C ATOM 257 OG SER A 19 64.663 1.791 9.667 1.00 0.00 O ATOM 0 H SER A 19 64.900 2.969 7.426 1.00 0.00 H new ATOM 0 HA SER A 19 62.212 3.085 7.759 1.00 0.00 H new ATOM 0 HB2 SER A 19 62.642 1.393 9.624 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.502 1.043 8.138 1.00 0.00 H new ATOM 0 HG SER A 19 65.402 1.863 9.028 1.00 0.00 H new ATOM 263 N GLU A 20 63.542 4.966 9.955 1.00 0.00 N ATOM 264 CA GLU A 20 63.277 5.870 11.062 1.00 0.00 C ATOM 265 C GLU A 20 62.756 7.203 10.561 1.00 0.00 C ATOM 266 O GLU A 20 63.030 8.257 11.133 1.00 0.00 O ATOM 267 CB GLU A 20 64.530 6.059 11.907 1.00 0.00 C ATOM 268 CG GLU A 20 64.384 5.453 13.285 1.00 0.00 C ATOM 269 CD GLU A 20 64.928 6.348 14.380 1.00 0.00 C ATOM 270 OE1 GLU A 20 64.618 7.558 14.366 1.00 0.00 O ATOM 271 OE2 GLU A 20 65.663 5.838 15.253 1.00 0.00 O ATOM 0 H GLU A 20 64.438 5.119 9.492 1.00 0.00 H new ATOM 0 HA GLU A 20 62.505 5.425 11.689 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.381 5.604 11.400 1.00 0.00 H new ATOM 0 HB3 GLU A 20 64.746 7.123 12.001 1.00 0.00 H new ATOM 0 HG2 GLU A 20 63.331 5.250 13.478 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.904 4.495 13.313 1.00 0.00 H new ATOM 278 N SER A 21 61.983 7.123 9.495 1.00 0.00 N ATOM 279 CA SER A 21 61.364 8.298 8.880 1.00 0.00 C ATOM 280 C SER A 21 62.396 9.211 8.219 1.00 0.00 C ATOM 281 O SER A 21 62.112 10.376 7.939 1.00 0.00 O ATOM 282 CB SER A 21 60.563 9.080 9.926 1.00 0.00 C ATOM 283 OG SER A 21 59.282 8.508 10.118 1.00 0.00 O ATOM 0 H SER A 21 61.762 6.245 9.025 1.00 0.00 H new ATOM 0 HA SER A 21 60.693 7.942 8.098 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.106 9.090 10.871 1.00 0.00 H new ATOM 0 HB3 SER A 21 60.458 10.117 9.608 1.00 0.00 H new ATOM 0 HG SER A 21 58.791 9.024 10.791 1.00 0.00 H new ATOM 289 N GLY A 22 63.591 8.684 7.970 1.00 0.00 N ATOM 290 CA GLY A 22 64.637 9.469 7.347 1.00 0.00 C ATOM 291 C GLY A 22 64.290 9.921 5.944 1.00 0.00 C ATOM 292 O GLY A 22 63.772 11.020 5.739 1.00 0.00 O ATOM 0 H GLY A 22 63.853 7.723 8.190 1.00 0.00 H new ATOM 0 HA2 GLY A 22 64.841 10.344 7.963 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.554 8.880 7.316 1.00 0.00 H new ATOM 296 N ARG A 23 64.614 9.076 4.985 1.00 0.00 N ATOM 297 CA ARG A 23 64.373 9.364 3.575 1.00 0.00 C ATOM 298 C ARG A 23 63.334 8.430 2.985 1.00 0.00 C ATOM 299 O ARG A 23 62.270 8.847 2.528 1.00 0.00 O ATOM 300 CB ARG A 23 65.670 9.208 2.791 1.00 0.00 C ATOM 301 CG ARG A 23 65.586 9.687 1.351 1.00 0.00 C ATOM 302 CD ARG A 23 65.880 8.562 0.361 1.00 0.00 C ATOM 303 NE ARG A 23 65.705 9.004 -1.016 1.00 0.00 N ATOM 304 CZ ARG A 23 66.583 9.763 -1.664 1.00 0.00 C ATOM 305 NH1 ARG A 23 67.725 10.116 -1.081 1.00 0.00 N ATOM 306 NH2 ARG A 23 66.326 10.164 -2.900 1.00 0.00 N ATOM 0 H ARG A 23 65.051 8.170 5.155 1.00 0.00 H new ATOM 0 HA ARG A 23 64.003 10.387 3.505 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.459 9.761 3.301 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.962 8.158 2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.591 10.089 1.159 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.294 10.501 1.197 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.901 8.208 0.504 1.00 0.00 H new ATOM 0 HD3 ARG A 23 65.219 7.718 0.560 1.00 0.00 H new ATOM 0 HE ARG A 23 64.861 8.715 -1.511 1.00 0.00 H new ATOM 0 HH11 ARG A 23 67.931 9.804 -0.132 1.00 0.00 H new ATOM 0 HH12 ARG A 23 68.395 10.699 -1.583 1.00 0.00 H new ATOM 0 HH21 ARG A 23 65.455 9.890 -3.354 1.00 0.00 H new ATOM 0 HH22 ARG A 23 66.999 10.746 -3.398 1.00 0.00 H new ATOM 320 N CYS A 24 63.683 7.166 3.003 1.00 0.00 N ATOM 321 CA CYS A 24 62.846 6.102 2.457 1.00 0.00 C ATOM 322 C CYS A 24 62.635 6.332 0.964 1.00 0.00 C ATOM 323 O CYS A 24 61.601 6.855 0.537 1.00 0.00 O ATOM 324 CB CYS A 24 61.502 5.996 3.177 1.00 0.00 C ATOM 325 SG CYS A 24 61.478 4.869 4.627 1.00 0.00 S ATOM 0 H CYS A 24 64.563 6.835 3.399 1.00 0.00 H new ATOM 0 HA CYS A 24 63.365 5.156 2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.205 6.992 3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.751 5.659 2.463 1.00 0.00 H new ATOM 0 HG CYS A 24 62.197 5.377 5.583 1.00 0.00 H new ATOM 330 N ARG A 25 63.643 5.946 0.186 1.00 0.00 N ATOM 331 CA ARG A 25 63.632 6.095 -1.269 1.00 0.00 C ATOM 332 C ARG A 25 62.334 5.562 -1.893 1.00 0.00 C ATOM 333 O ARG A 25 61.954 5.956 -2.993 1.00 0.00 O ATOM 334 CB ARG A 25 64.869 5.393 -1.837 1.00 0.00 C ATOM 335 CG ARG A 25 65.005 5.457 -3.349 1.00 0.00 C ATOM 336 CD ARG A 25 66.000 6.528 -3.767 1.00 0.00 C ATOM 337 NE ARG A 25 67.265 5.956 -4.231 1.00 0.00 N ATOM 338 CZ ARG A 25 68.397 6.649 -4.342 1.00 0.00 C ATOM 339 NH1 ARG A 25 68.428 7.934 -4.013 1.00 0.00 N ATOM 340 NH2 ARG A 25 69.501 6.058 -4.780 1.00 0.00 N ATOM 0 H ARG A 25 64.496 5.519 0.548 1.00 0.00 H new ATOM 0 HA ARG A 25 63.667 7.154 -1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.758 5.836 -1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.846 4.346 -1.533 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.329 4.488 -3.729 1.00 0.00 H new ATOM 0 HG3 ARG A 25 64.033 5.666 -3.796 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.565 7.136 -4.561 1.00 0.00 H new ATOM 0 HD3 ARG A 25 66.191 7.193 -2.925 1.00 0.00 H new ATOM 0 HE ARG A 25 67.280 4.968 -4.484 1.00 0.00 H new ATOM 0 HH11 ARG A 25 67.583 8.394 -3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 25 69.297 8.462 -4.099 1.00 0.00 H new ATOM 0 HH21 ARG A 25 69.485 5.070 -5.033 1.00 0.00 H new ATOM 0 HH22 ARG A 25 70.366 6.592 -4.864 1.00 0.00 H new ATOM 354 N TYR A 26 61.654 4.688 -1.163 1.00 0.00 N ATOM 355 CA TYR A 26 60.378 4.108 -1.586 1.00 0.00 C ATOM 356 C TYR A 26 59.408 4.117 -0.406 1.00 0.00 C ATOM 357 O TYR A 26 58.755 3.117 -0.119 1.00 0.00 O ATOM 358 CB TYR A 26 60.559 2.664 -2.064 1.00 0.00 C ATOM 359 CG TYR A 26 61.364 2.498 -3.337 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.332 3.453 -4.344 1.00 0.00 C ATOM 361 CD2 TYR A 26 62.148 1.368 -3.530 1.00 0.00 C ATOM 362 CE1 TYR A 26 62.059 3.287 -5.506 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.879 1.196 -4.688 1.00 0.00 C ATOM 364 CZ TYR A 26 62.831 2.159 -5.673 1.00 0.00 C ATOM 365 OH TYR A 26 63.558 1.989 -6.830 1.00 0.00 O ATOM 0 H TYR A 26 61.972 4.356 -0.252 1.00 0.00 H new ATOM 0 HA TYR A 26 59.987 4.703 -2.411 1.00 0.00 H new ATOM 0 HB2 TYR A 26 61.043 2.094 -1.271 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.574 2.223 -2.217 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.729 4.340 -4.216 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.186 0.611 -2.761 1.00 0.00 H new ATOM 0 HE1 TYR A 26 62.022 4.039 -6.281 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.485 0.312 -4.822 1.00 0.00 H new ATOM 0 HH TYR A 26 64.048 1.142 -6.787 1.00 0.00 H new ATOM 375 N GLY A 27 59.307 5.262 0.267 1.00 0.00 N ATOM 376 CA GLY A 27 58.427 5.385 1.425 1.00 0.00 C ATOM 377 C GLY A 27 57.113 4.634 1.290 1.00 0.00 C ATOM 378 O GLY A 27 56.335 4.869 0.366 1.00 0.00 O ATOM 0 H GLY A 27 59.820 6.112 0.032 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.953 5.020 2.307 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.214 6.440 1.595 1.00 0.00 H new ATOM 382 N ALA A 28 56.885 3.715 2.233 1.00 0.00 N ATOM 383 CA ALA A 28 55.675 2.891 2.275 1.00 0.00 C ATOM 384 C ALA A 28 55.745 1.707 1.321 1.00 0.00 C ATOM 385 O ALA A 28 55.075 0.693 1.524 1.00 0.00 O ATOM 386 CB ALA A 28 54.435 3.727 1.985 1.00 0.00 C ATOM 0 H ALA A 28 57.538 3.521 2.992 1.00 0.00 H new ATOM 0 HA ALA A 28 55.605 2.492 3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.551 3.091 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.346 4.517 2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.520 4.172 0.994 1.00 0.00 H new ATOM 392 N LYS A 29 56.539 1.845 0.277 1.00 0.00 N ATOM 393 CA LYS A 29 56.690 0.820 -0.716 1.00 0.00 C ATOM 394 C LYS A 29 58.114 0.291 -0.760 1.00 0.00 C ATOM 395 O LYS A 29 58.476 -0.462 -1.664 1.00 0.00 O ATOM 396 CB LYS A 29 56.334 1.396 -2.073 1.00 0.00 C ATOM 397 CG LYS A 29 55.877 0.358 -3.064 1.00 0.00 C ATOM 398 CD LYS A 29 54.984 0.966 -4.134 1.00 0.00 C ATOM 399 CE LYS A 29 55.622 2.195 -4.768 1.00 0.00 C ATOM 400 NZ LYS A 29 54.602 3.191 -5.201 1.00 0.00 N ATOM 0 H LYS A 29 57.098 2.680 0.100 1.00 0.00 H new ATOM 0 HA LYS A 29 56.028 -0.007 -0.459 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.547 2.140 -1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.202 1.916 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.745 -0.106 -3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.336 -0.432 -2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.782 0.222 -4.905 1.00 0.00 H new ATOM 0 HD3 LYS A 29 54.024 1.239 -3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 29 56.303 2.659 -4.054 1.00 0.00 H new ATOM 0 HE3 LYS A 29 56.220 1.891 -5.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 55.077 4.012 -5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 53.968 2.756 -5.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 54.048 3.501 -4.377 1.00 0.00 H new ATOM 414 N CYS A 30 58.934 0.711 0.194 1.00 0.00 N ATOM 415 CA CYS A 30 60.327 0.305 0.201 1.00 0.00 C ATOM 416 C CYS A 30 60.531 -1.154 0.558 1.00 0.00 C ATOM 417 O CYS A 30 59.970 -1.677 1.521 1.00 0.00 O ATOM 418 CB CYS A 30 61.169 1.186 1.117 1.00 0.00 C ATOM 419 SG CYS A 30 60.569 1.327 2.836 1.00 0.00 S ATOM 0 H CYS A 30 58.661 1.324 0.962 1.00 0.00 H new ATOM 0 HA CYS A 30 60.665 0.435 -0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.186 0.794 1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 30 61.221 2.185 0.685 1.00 0.00 H new ATOM 0 HG CYS A 30 61.314 2.169 3.488 1.00 0.00 H new ATOM 424 N GLN A 31 61.356 -1.785 -0.256 1.00 0.00 N ATOM 425 CA GLN A 31 61.712 -3.180 -0.106 1.00 0.00 C ATOM 426 C GLN A 31 63.222 -3.354 -0.225 1.00 0.00 C ATOM 427 O GLN A 31 63.772 -4.385 0.162 1.00 0.00 O ATOM 428 CB GLN A 31 61.008 -4.009 -1.171 1.00 0.00 C ATOM 429 CG GLN A 31 60.059 -5.048 -0.614 1.00 0.00 C ATOM 430 CD GLN A 31 60.089 -6.339 -1.410 1.00 0.00 C ATOM 431 OE1 GLN A 31 60.738 -7.308 -1.016 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.393 -6.356 -2.542 1.00 0.00 N ATOM 0 H GLN A 31 61.804 -1.333 -1.053 1.00 0.00 H new ATOM 0 HA GLN A 31 61.397 -3.521 0.880 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.453 -3.341 -1.829 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.759 -4.509 -1.783 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.320 -5.257 0.423 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.045 -4.648 -0.613 1.00 0.00 H new ATOM 0 HE21 GLN A 31 58.869 -5.530 -2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 31 59.383 -7.195 -3.122 1.00 0.00 H new ATOM 441 N PHE A 32 63.887 -2.342 -0.781 1.00 0.00 N ATOM 442 CA PHE A 32 65.325 -2.402 -0.971 1.00 0.00 C ATOM 443 C PHE A 32 65.980 -1.027 -1.107 1.00 0.00 C ATOM 444 O PHE A 32 66.587 -0.527 -0.163 1.00 0.00 O ATOM 445 CB PHE A 32 65.638 -3.210 -2.218 1.00 0.00 C ATOM 446 CG PHE A 32 65.340 -4.665 -2.087 1.00 0.00 C ATOM 447 CD1 PHE A 32 66.303 -5.541 -1.622 1.00 0.00 C ATOM 448 CD2 PHE A 32 64.109 -5.158 -2.467 1.00 0.00 C ATOM 449 CE1 PHE A 32 66.038 -6.894 -1.533 1.00 0.00 C ATOM 450 CE2 PHE A 32 63.837 -6.511 -2.389 1.00 0.00 C ATOM 451 CZ PHE A 32 64.803 -7.380 -1.921 1.00 0.00 C ATOM 0 H PHE A 32 63.451 -1.478 -1.104 1.00 0.00 H new ATOM 0 HA PHE A 32 65.734 -2.871 -0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 32 65.066 -2.806 -3.054 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.693 -3.086 -2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 32 67.271 -5.164 -1.326 1.00 0.00 H new ATOM 0 HD2 PHE A 32 63.350 -4.480 -2.829 1.00 0.00 H new ATOM 0 HE1 PHE A 32 66.794 -7.570 -1.161 1.00 0.00 H new ATOM 0 HE2 PHE A 32 62.872 -6.888 -2.693 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.594 -8.438 -1.858 1.00 0.00 H new ATOM 461 N ALA A 33 65.902 -0.453 -2.314 1.00 0.00 N ATOM 462 CA ALA A 33 66.529 0.836 -2.610 1.00 0.00 C ATOM 463 C ALA A 33 66.371 1.821 -1.459 1.00 0.00 C ATOM 464 O ALA A 33 65.275 2.298 -1.193 1.00 0.00 O ATOM 465 CB ALA A 33 65.965 1.416 -3.898 1.00 0.00 C ATOM 0 H ALA A 33 65.407 -0.866 -3.104 1.00 0.00 H new ATOM 0 HA ALA A 33 67.597 0.662 -2.741 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.441 2.375 -4.105 1.00 0.00 H new ATOM 0 HB2 ALA A 33 66.159 0.729 -4.722 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.890 1.560 -3.792 1.00 0.00 H new ATOM 471 N HIS A 34 67.481 2.106 -0.785 1.00 0.00 N ATOM 472 CA HIS A 34 67.494 3.015 0.362 1.00 0.00 C ATOM 473 C HIS A 34 68.963 3.339 0.752 1.00 0.00 C ATOM 474 O HIS A 34 69.832 3.388 -0.117 1.00 0.00 O ATOM 475 CB HIS A 34 66.767 2.327 1.519 1.00 0.00 C ATOM 476 CG HIS A 34 65.346 2.704 1.742 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.417 3.054 0.789 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.703 2.741 2.909 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.259 3.279 1.432 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.400 3.092 2.725 1.00 0.00 N ATOM 0 H HIS A 34 68.395 1.716 -1.015 1.00 0.00 H new ATOM 0 HA HIS A 34 66.993 3.952 0.119 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.810 1.250 1.354 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.320 2.531 2.436 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.577 3.129 -0.216 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.152 2.523 3.867 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.338 3.573 0.952 1.00 0.00 H new ATOM 488 N GLY A 35 69.246 3.516 2.055 1.00 0.00 N ATOM 489 CA GLY A 35 70.590 3.787 2.514 1.00 0.00 C ATOM 490 C GLY A 35 71.512 2.618 2.302 1.00 0.00 C ATOM 491 O GLY A 35 71.520 1.678 3.096 1.00 0.00 O ATOM 0 H GLY A 35 68.549 3.473 2.799 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.983 4.657 1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.565 4.040 3.574 1.00 0.00 H new ATOM 495 N LEU A 36 72.297 2.662 1.240 1.00 0.00 N ATOM 496 CA LEU A 36 73.221 1.588 0.953 1.00 0.00 C ATOM 497 C LEU A 36 72.482 0.261 0.890 1.00 0.00 C ATOM 498 O LEU A 36 71.310 0.164 1.253 1.00 0.00 O ATOM 499 CB LEU A 36 74.281 1.535 2.055 1.00 0.00 C ATOM 500 CG LEU A 36 75.608 0.879 1.675 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.756 1.587 2.380 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.591 -0.605 2.035 1.00 0.00 C ATOM 0 H LEU A 36 72.311 3.428 0.567 1.00 0.00 H new ATOM 0 HA LEU A 36 73.696 1.769 -0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.483 2.553 2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.864 0.999 2.908 1.00 0.00 H new ATOM 0 HG LEU A 36 75.750 0.967 0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.699 1.114 2.105 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.775 2.635 2.082 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.618 1.519 3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.543 -1.058 1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.434 -0.717 3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.783 -1.101 1.496 1.00 0.00 H new ATOM 514 N GLY A 37 73.166 -0.755 0.421 1.00 0.00 N ATOM 515 CA GLY A 37 72.568 -2.051 0.324 1.00 0.00 C ATOM 516 C GLY A 37 73.529 -3.090 -0.186 1.00 0.00 C ATOM 517 O GLY A 37 74.387 -3.577 0.549 1.00 0.00 O ATOM 0 H GLY A 37 74.134 -0.703 0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 37 72.199 -2.352 1.304 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.705 -2.001 -0.340 1.00 0.00 H new