USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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 19 LYS NZ :NH3+ -176:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 ASN : amide:sc= -1.55 K(o=-1.5,f=-2.8!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0486 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -170:sc= 1.4 (180deg=1.26) USER MOD Single : A 20 MET CE :methyl 154:sc= -15.9! (180deg=-18.1!) USER MOD Single : A 24 GLN : amide:sc= -0.0617 X(o=-0.062,f=-0.31) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.51 K(o=-1.5,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -14.977 4.214 -3.331 1.00 0.00 N ATOM 77 CA GLU A 6 -14.243 4.657 -4.499 1.00 0.00 C ATOM 78 C GLU A 6 -12.946 3.871 -4.627 1.00 0.00 C ATOM 79 O GLU A 6 -12.775 3.099 -5.567 1.00 0.00 O ATOM 80 CB GLU A 6 -13.961 6.152 -4.384 1.00 0.00 C ATOM 81 CG GLU A 6 -13.713 6.731 -5.774 1.00 0.00 C ATOM 82 CD GLU A 6 -15.024 7.114 -6.445 1.00 0.00 C ATOM 83 OE1 GLU A 6 -15.705 6.185 -6.931 1.00 0.00 O ATOM 84 OE2 GLU A 6 -15.322 8.328 -6.459 1.00 0.00 O ATOM 0 HA GLU A 6 -14.839 4.480 -5.395 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.804 6.657 -3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.092 6.321 -3.748 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.069 7.607 -5.698 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -13.186 6.001 -6.388 1.00 0.00 H new ATOM 91 N THR A 7 -12.030 4.069 -3.676 1.00 0.00 N ATOM 92 CA THR A 7 -10.758 3.376 -3.689 1.00 0.00 C ATOM 93 C THR A 7 -10.896 2.023 -3.006 1.00 0.00 C ATOM 94 O THR A 7 -11.246 1.034 -3.647 1.00 0.00 O ATOM 95 CB THR A 7 -9.708 4.232 -2.985 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.210 5.537 -2.803 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.443 4.288 -3.837 1.00 0.00 C ATOM 0 H THR A 7 -12.154 4.707 -2.890 1.00 0.00 H new ATOM 0 HA THR A 7 -10.443 3.208 -4.719 1.00 0.00 H new ATOM 0 HB THR A 7 -9.474 3.794 -2.015 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.537 6.086 -2.350 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.693 4.899 -3.335 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.054 3.279 -3.978 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.677 4.726 -4.807 1.00 0.00 H new ATOM 105 N PHE A 8 -10.621 1.981 -1.700 1.00 0.00 N ATOM 106 CA PHE A 8 -10.717 0.751 -0.940 1.00 0.00 C ATOM 107 C PHE A 8 -10.956 -0.421 -1.881 1.00 0.00 C ATOM 108 O PHE A 8 -10.123 -1.319 -1.982 1.00 0.00 O ATOM 109 CB PHE A 8 -11.849 0.870 0.076 1.00 0.00 C ATOM 110 CG PHE A 8 -11.967 2.244 0.690 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.077 3.372 -0.133 1.00 0.00 C ATOM 112 CD2 PHE A 8 -11.962 2.392 2.082 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.184 4.646 0.436 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.068 3.667 2.651 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.179 4.794 1.828 1.00 0.00 C ATOM 0 H PHE A 8 -10.330 2.792 -1.154 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.783 0.575 -0.405 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.791 0.616 -0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.693 0.139 0.869 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.079 3.259 -1.207 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.876 1.523 2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.270 5.515 -0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.064 3.781 3.725 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.261 5.777 2.267 1.00 0.00 H new ATOM 125 N SER A 9 -12.099 -0.410 -2.572 1.00 0.00 N ATOM 126 CA SER A 9 -12.439 -1.469 -3.500 1.00 0.00 C ATOM 127 C SER A 9 -11.176 -2.004 -4.160 1.00 0.00 C ATOM 128 O SER A 9 -10.847 -3.180 -4.015 1.00 0.00 O ATOM 129 CB SER A 9 -13.411 -0.933 -4.548 1.00 0.00 C ATOM 130 OG SER A 9 -13.924 -2.006 -5.306 1.00 0.00 O ATOM 0 H SER A 9 -12.800 0.327 -2.499 1.00 0.00 H new ATOM 0 HA SER A 9 -12.918 -2.288 -2.963 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.225 -0.395 -4.063 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.903 -0.223 -5.201 1.00 0.00 H new ATOM 0 HG SER A 9 -14.549 -1.662 -5.978 1.00 0.00 H new ATOM 136 N ASP A 10 -10.467 -1.137 -4.886 1.00 0.00 N ATOM 137 CA ASP A 10 -9.246 -1.526 -5.563 1.00 0.00 C ATOM 138 C ASP A 10 -8.045 -1.196 -4.688 1.00 0.00 C ATOM 139 O ASP A 10 -7.005 -1.842 -4.790 1.00 0.00 O ATOM 140 CB ASP A 10 -9.155 -0.800 -6.903 1.00 0.00 C ATOM 141 CG ASP A 10 -9.429 -1.754 -8.057 1.00 0.00 C ATOM 142 OD1 ASP A 10 -10.058 -2.800 -7.792 1.00 0.00 O ATOM 143 OD2 ASP A 10 -9.003 -1.418 -9.183 1.00 0.00 O ATOM 0 H ASP A 10 -10.726 -0.159 -5.015 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.253 -2.600 -5.747 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.872 0.021 -6.926 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.164 -0.361 -7.017 1.00 0.00 H new ATOM 148 N LEU A 11 -8.191 -0.187 -3.826 1.00 0.00 N ATOM 149 CA LEU A 11 -7.120 0.223 -2.940 1.00 0.00 C ATOM 150 C LEU A 11 -6.834 -0.881 -1.931 1.00 0.00 C ATOM 151 O LEU A 11 -5.774 -1.502 -1.971 1.00 0.00 O ATOM 152 CB LEU A 11 -7.514 1.515 -2.230 1.00 0.00 C ATOM 153 CG LEU A 11 -6.284 2.405 -2.076 1.00 0.00 C ATOM 154 CD1 LEU A 11 -5.840 2.902 -3.449 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.629 3.599 -1.189 1.00 0.00 C ATOM 0 H LEU A 11 -9.048 0.358 -3.729 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.214 0.404 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.284 2.036 -2.800 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.938 1.290 -1.252 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.476 1.833 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.961 3.538 -3.339 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.594 2.050 -4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.647 3.474 -3.907 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.751 4.236 -1.078 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.436 4.171 -1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.946 3.244 -0.208 1.00 0.00 H new ATOM 167 N TRP A 12 -7.783 -1.125 -1.025 1.00 0.00 N ATOM 168 CA TRP A 12 -7.626 -2.153 -0.015 1.00 0.00 C ATOM 169 C TRP A 12 -7.172 -3.452 -0.665 1.00 0.00 C ATOM 170 O TRP A 12 -6.350 -4.175 -0.105 1.00 0.00 O ATOM 171 CB TRP A 12 -8.948 -2.349 0.720 1.00 0.00 C ATOM 172 CG TRP A 12 -9.579 -3.692 0.534 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.777 -3.918 -0.048 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.069 -5.005 0.920 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.042 -5.271 -0.048 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.020 -5.989 0.539 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.901 -5.464 1.554 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.825 -7.353 0.772 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.695 -6.831 1.794 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.652 -7.776 1.405 1.00 0.00 C ATOM 0 H TRP A 12 -8.667 -0.619 -0.977 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.867 -1.847 0.705 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.782 -2.186 1.785 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.650 -1.585 0.386 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.427 -3.156 -0.451 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.888 -5.689 -0.434 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.149 -4.752 1.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.571 -8.072 0.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.789 -7.157 2.284 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.485 -8.826 1.593 1.00 0.00 H new ATOM 191 N LYS A 13 -7.709 -3.748 -1.851 1.00 0.00 N ATOM 192 CA LYS A 13 -7.356 -4.956 -2.568 1.00 0.00 C ATOM 193 C LYS A 13 -5.944 -4.836 -3.123 1.00 0.00 C ATOM 194 O LYS A 13 -5.229 -5.829 -3.227 1.00 0.00 O ATOM 195 CB LYS A 13 -8.361 -5.190 -3.693 1.00 0.00 C ATOM 196 CG LYS A 13 -8.417 -6.679 -4.023 1.00 0.00 C ATOM 197 CD LYS A 13 -8.590 -6.861 -5.528 1.00 0.00 C ATOM 198 CE LYS A 13 -9.477 -8.074 -5.795 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.669 -9.250 -6.155 1.00 0.00 N ATOM 0 H LYS A 13 -8.391 -3.160 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.385 -5.807 -1.888 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.347 -4.836 -3.394 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.073 -4.621 -4.577 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.503 -7.171 -3.689 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.244 -7.149 -3.492 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.037 -5.967 -5.964 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.618 -6.996 -6.003 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.073 -8.295 -4.909 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.175 -7.848 -6.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.296 -10.061 -6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.119 -9.044 -7.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.020 -9.477 -5.375 1.00 0.00 H new ATOM 213 N LEU A 14 -5.544 -3.613 -3.480 1.00 0.00 N ATOM 214 CA LEU A 14 -4.222 -3.368 -4.021 1.00 0.00 C ATOM 215 C LEU A 14 -3.176 -3.544 -2.929 1.00 0.00 C ATOM 216 O LEU A 14 -2.113 -4.113 -3.170 1.00 0.00 O ATOM 217 CB LEU A 14 -4.164 -1.959 -4.603 1.00 0.00 C ATOM 218 CG LEU A 14 -4.444 -2.016 -6.102 1.00 0.00 C ATOM 219 CD1 LEU A 14 -3.135 -1.860 -6.871 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.083 -3.357 -6.449 1.00 0.00 C ATOM 0 H LEU A 14 -6.126 -2.779 -3.400 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.012 -4.084 -4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.896 -1.320 -4.110 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.183 -1.519 -4.422 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.123 -1.209 -6.376 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.335 -1.901 -7.942 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.679 -0.901 -6.623 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.454 -2.666 -6.598 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.283 -3.398 -7.520 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.405 -4.165 -6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.018 -3.467 -5.900 1.00 0.00 H new ATOM 232 N LEU A 15 -3.479 -3.053 -1.725 1.00 0.00 N ATOM 233 CA LEU A 15 -2.567 -3.158 -0.604 1.00 0.00 C ATOM 234 C LEU A 15 -2.408 -4.618 -0.202 1.00 0.00 C ATOM 235 O LEU A 15 -1.534 -4.953 0.594 1.00 0.00 O ATOM 236 CB LEU A 15 -3.098 -2.331 0.563 1.00 0.00 C ATOM 237 CG LEU A 15 -2.128 -1.191 0.861 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.354 -0.057 -0.135 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.366 -0.679 2.279 1.00 0.00 C ATOM 0 H LEU A 15 -4.356 -2.578 -1.510 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.589 -2.772 -0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.083 -1.931 0.321 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.218 -2.961 1.444 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.104 -1.553 0.772 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.661 0.757 0.078 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.184 -0.423 -1.148 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.378 0.306 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.674 0.135 2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.390 -0.317 2.368 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.204 -1.489 2.990 1.00 0.00 H new ATOM 251 N LYS A 16 -3.258 -5.487 -0.755 1.00 0.00 N ATOM 252 CA LYS A 16 -3.206 -6.903 -0.451 1.00 0.00 C ATOM 253 C LYS A 16 -1.947 -7.515 -1.048 1.00 0.00 C ATOM 254 O LYS A 16 -1.818 -8.736 -1.112 1.00 0.00 O ATOM 255 CB LYS A 16 -4.454 -7.586 -1.004 1.00 0.00 C ATOM 256 CG LYS A 16 -4.965 -8.607 0.009 1.00 0.00 C ATOM 257 CD LYS A 16 -5.346 -9.895 -0.714 1.00 0.00 C ATOM 258 CE LYS A 16 -4.874 -11.096 0.101 1.00 0.00 C ATOM 259 NZ LYS A 16 -5.954 -12.081 0.264 1.00 0.00 N ATOM 0 H LYS A 16 -3.989 -5.225 -1.416 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.177 -7.046 0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.226 -6.845 -1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.224 -8.079 -1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.197 -8.810 0.755 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.828 -8.207 0.541 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.426 -9.940 -0.855 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.894 -9.915 -1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.023 -11.563 -0.394 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.530 -10.763 1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.607 -12.887 0.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.756 -11.639 0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.264 -12.414 -0.671 1.00 0.00 H new ATOM 273 N LYS A 17 -1.017 -6.664 -1.485 1.00 0.00 N ATOM 274 CA LYS A 17 0.224 -7.126 -2.074 1.00 0.00 C ATOM 275 C LYS A 17 1.229 -5.984 -2.126 1.00 0.00 C ATOM 276 O LYS A 17 2.434 -6.216 -2.192 1.00 0.00 O ATOM 277 CB LYS A 17 -0.048 -7.670 -3.473 1.00 0.00 C ATOM 278 CG LYS A 17 1.061 -7.217 -4.419 1.00 0.00 C ATOM 279 CD LYS A 17 1.040 -5.696 -4.537 1.00 0.00 C ATOM 280 CE LYS A 17 0.946 -5.301 -6.008 1.00 0.00 C ATOM 281 NZ LYS A 17 1.977 -4.311 -6.356 1.00 0.00 N ATOM 0 H LYS A 17 -1.108 -5.649 -1.438 1.00 0.00 H new ATOM 0 HA LYS A 17 0.644 -7.925 -1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.098 -8.759 -3.448 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.014 -7.315 -3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.030 -7.550 -4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.924 -7.670 -5.401 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.192 -5.289 -3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.941 -5.274 -4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.061 -6.186 -6.634 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.042 -4.890 -6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.789 -3.934 -7.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.959 -3.534 -5.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.913 -4.765 -6.342 1.00 0.00 H new ATOM 295 N TRP A 18 0.731 -4.745 -2.095 1.00 0.00 N ATOM 296 CA TRP A 18 1.589 -3.578 -2.137 1.00 0.00 C ATOM 297 C TRP A 18 1.953 -3.151 -0.723 1.00 0.00 C ATOM 298 O TRP A 18 3.112 -2.853 -0.440 1.00 0.00 O ATOM 299 CB TRP A 18 0.876 -2.450 -2.876 1.00 0.00 C ATOM 300 CG TRP A 18 1.741 -1.660 -3.805 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.572 -1.570 -5.142 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.911 -0.843 -3.495 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.551 -0.760 -5.678 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.406 -0.284 -4.704 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.606 -0.519 -2.317 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.526 0.551 -4.744 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.731 0.318 -2.345 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.193 0.853 -3.553 1.00 0.00 C ATOM 0 H TRP A 18 -0.265 -4.533 -2.041 1.00 0.00 H new ATOM 0 HA TRP A 18 2.509 -3.819 -2.669 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.049 -2.874 -3.445 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.442 -1.771 -2.142 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.790 -2.058 -5.705 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.633 -0.540 -6.671 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.268 -0.922 -1.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.872 0.958 -5.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.246 0.552 -1.425 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.061 1.496 -3.565 1.00 0.00 H new ATOM 319 N LYS A 19 0.959 -3.122 0.168 1.00 0.00 N ATOM 320 CA LYS A 19 1.180 -2.732 1.546 1.00 0.00 C ATOM 321 C LYS A 19 2.490 -3.322 2.048 1.00 0.00 C ATOM 322 O LYS A 19 3.343 -2.601 2.560 1.00 0.00 O ATOM 323 CB LYS A 19 0.010 -3.208 2.402 1.00 0.00 C ATOM 324 CG LYS A 19 -0.005 -2.434 3.717 1.00 0.00 C ATOM 325 CD LYS A 19 0.480 -3.339 4.846 1.00 0.00 C ATOM 326 CE LYS A 19 -0.710 -3.773 5.697 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.390 -3.696 7.131 1.00 0.00 N ATOM 0 H LYS A 19 -0.007 -3.366 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 19 1.246 -1.646 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.929 -3.059 1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.099 -4.277 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.635 -1.555 3.641 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.013 -2.077 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.984 -4.213 4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.208 -2.811 5.462 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.569 -3.138 5.478 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.993 -4.793 5.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.191 -4.060 7.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.456 -4.267 7.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.209 -2.706 7.394 1.00 0.00 H new ATOM 341 N MET A 20 2.649 -4.640 1.900 1.00 0.00 N ATOM 342 CA MET A 20 3.852 -5.317 2.340 1.00 0.00 C ATOM 343 C MET A 20 5.053 -4.398 2.175 1.00 0.00 C ATOM 344 O MET A 20 5.909 -4.326 3.055 1.00 0.00 O ATOM 345 CB MET A 20 4.037 -6.598 1.532 1.00 0.00 C ATOM 346 CG MET A 20 3.614 -6.354 0.086 1.00 0.00 C ATOM 347 SD MET A 20 4.977 -6.429 -1.102 1.00 0.00 S ATOM 348 CE MET A 20 4.600 -4.947 -2.070 1.00 0.00 C ATOM 0 H MET A 20 1.952 -5.253 1.477 1.00 0.00 H new ATOM 0 HA MET A 20 3.762 -5.577 3.395 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.079 -6.916 1.568 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.443 -7.403 1.965 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.863 -7.093 -0.192 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.139 -5.375 0.017 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.516 -4.564 -2.521 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.886 -5.197 -2.855 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.171 -4.186 -1.418 1.00 0.00 H new ATOM 358 N ARG A 21 5.115 -3.692 1.043 1.00 0.00 N ATOM 359 CA ARG A 21 6.210 -2.783 0.768 1.00 0.00 C ATOM 360 C ARG A 21 5.841 -1.379 1.225 1.00 0.00 C ATOM 361 O ARG A 21 6.632 -0.713 1.889 1.00 0.00 O ATOM 362 CB ARG A 21 6.520 -2.801 -0.726 1.00 0.00 C ATOM 363 CG ARG A 21 7.505 -3.927 -1.027 1.00 0.00 C ATOM 364 CD ARG A 21 7.931 -3.852 -2.491 1.00 0.00 C ATOM 365 NE ARG A 21 8.042 -5.189 -3.075 1.00 0.00 N ATOM 366 CZ ARG A 21 8.518 -5.406 -4.308 1.00 0.00 C ATOM 367 NH1 ARG A 21 8.918 -4.373 -5.062 1.00 0.00 N ATOM 368 NH2 ARG A 21 8.594 -6.654 -4.788 1.00 0.00 N ATOM 0 H ARG A 21 4.413 -3.739 0.305 1.00 0.00 H new ATOM 0 HA ARG A 21 7.098 -3.100 1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.603 -2.943 -1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.941 -1.843 -1.033 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.377 -3.845 -0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.044 -4.893 -0.820 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.206 -3.264 -3.054 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.888 -3.337 -2.569 1.00 0.00 H new ATOM 0 HE ARG A 21 7.744 -5.991 -2.519 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.860 -3.422 -4.697 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.281 -4.537 -6.001 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.289 -7.440 -4.214 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.957 -6.818 -5.727 1.00 0.00 H new ATOM 382 N ARG A 22 4.635 -0.931 0.869 1.00 0.00 N ATOM 383 CA ARG A 22 4.168 0.389 1.242 1.00 0.00 C ATOM 384 C ARG A 22 4.016 0.473 2.754 1.00 0.00 C ATOM 385 O ARG A 22 3.338 1.363 3.263 1.00 0.00 O ATOM 386 CB ARG A 22 2.839 0.672 0.549 1.00 0.00 C ATOM 387 CG ARG A 22 2.397 2.100 0.859 1.00 0.00 C ATOM 388 CD ARG A 22 0.987 2.081 1.441 1.00 0.00 C ATOM 389 NE ARG A 22 0.927 1.254 2.647 1.00 0.00 N ATOM 390 CZ ARG A 22 -0.007 1.418 3.594 1.00 0.00 C ATOM 391 NH1 ARG A 22 -0.939 2.371 3.458 1.00 0.00 N ATOM 392 NH2 ARG A 22 -0.009 0.629 4.677 1.00 0.00 N ATOM 0 H ARG A 22 3.967 -1.473 0.320 1.00 0.00 H new ATOM 0 HA ARG A 22 4.894 1.139 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.942 0.538 -0.528 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.082 -0.036 0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.087 2.560 1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.419 2.704 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.674 3.098 1.677 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.288 1.697 0.698 1.00 0.00 H new ATOM 0 HE ARG A 22 1.626 0.522 2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.938 2.972 2.634 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.650 2.496 4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.700 -0.097 4.781 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.720 0.754 5.398 1.00 0.00 H new ATOM 406 N ASN A 23 4.650 -0.456 3.473 1.00 0.00 N ATOM 407 CA ASN A 23 4.582 -0.480 4.920 1.00 0.00 C ATOM 408 C ASN A 23 5.894 -0.995 5.493 1.00 0.00 C ATOM 409 O ASN A 23 5.959 -1.376 6.660 1.00 0.00 O ATOM 410 CB ASN A 23 3.417 -1.363 5.358 1.00 0.00 C ATOM 411 CG ASN A 23 2.526 -0.634 6.353 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.351 0.579 6.259 1.00 0.00 O ATOM 413 ND2 ASN A 23 1.961 -1.376 7.308 1.00 0.00 N ATOM 0 H ASN A 23 5.216 -1.201 3.067 1.00 0.00 H new ATOM 0 HA ASN A 23 4.418 0.530 5.296 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.831 -1.657 4.487 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.799 -2.279 5.809 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.354 -0.939 8.001 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.137 -2.380 7.345 1.00 0.00 H new ATOM 420 N GLN A 24 6.944 -1.006 4.668 1.00 0.00 N ATOM 421 CA GLN A 24 8.247 -1.473 5.095 1.00 0.00 C ATOM 422 C GLN A 24 9.308 -1.029 4.098 1.00 0.00 C ATOM 423 O GLN A 24 9.725 0.127 4.106 1.00 0.00 O ATOM 424 CB GLN A 24 8.224 -2.994 5.219 1.00 0.00 C ATOM 425 CG GLN A 24 7.446 -3.392 6.470 1.00 0.00 C ATOM 426 CD GLN A 24 7.930 -4.731 7.007 1.00 0.00 C ATOM 427 OE1 GLN A 24 9.130 -4.943 7.163 1.00 0.00 O ATOM 428 NE2 GLN A 24 6.991 -5.637 7.290 1.00 0.00 N ATOM 0 H GLN A 24 6.907 -0.693 3.698 1.00 0.00 H new ATOM 0 HA GLN A 24 8.491 -1.045 6.067 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.762 -3.434 4.335 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.242 -3.380 5.273 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.563 -2.625 7.235 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.383 -3.451 6.238 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.007 -5.414 7.143 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.258 -6.552 7.653 1.00 0.00 H new ATOM 437 N PHE A 25 9.745 -1.952 3.238 1.00 0.00 N ATOM 438 CA PHE A 25 10.752 -1.649 2.241 1.00 0.00 C ATOM 439 C PHE A 25 10.560 -0.230 1.726 1.00 0.00 C ATOM 440 O PHE A 25 11.523 0.521 1.595 1.00 0.00 O ATOM 441 CB PHE A 25 10.656 -2.657 1.100 1.00 0.00 C ATOM 442 CG PHE A 25 11.389 -2.227 -0.148 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.982 -1.079 -0.839 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.475 -2.977 -0.616 1.00 0.00 C ATOM 445 CE1 PHE A 25 11.661 -0.682 -1.997 1.00 0.00 C ATOM 446 CE2 PHE A 25 13.154 -2.579 -1.774 1.00 0.00 C ATOM 447 CZ PHE A 25 12.747 -1.431 -2.464 1.00 0.00 C ATOM 0 H PHE A 25 9.411 -2.916 3.219 1.00 0.00 H new ATOM 0 HA PHE A 25 11.744 -1.719 2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.057 -3.613 1.436 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.606 -2.820 0.857 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.145 -0.500 -0.479 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.789 -3.863 -0.084 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.347 0.203 -2.530 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.992 -3.158 -2.135 1.00 0.00 H new ATOM 0 HZ PHE A 25 13.271 -1.123 -3.357 1.00 0.00 H new ATOM 457 N TRP A 26 9.310 0.137 1.434 1.00 0.00 N ATOM 458 CA TRP A 26 9.002 1.463 0.937 1.00 0.00 C ATOM 459 C TRP A 26 9.798 2.504 1.713 1.00 0.00 C ATOM 460 O TRP A 26 10.338 3.440 1.127 1.00 0.00 O ATOM 461 CB TRP A 26 7.504 1.720 1.069 1.00 0.00 C ATOM 462 CG TRP A 26 7.062 2.194 2.416 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.464 1.429 3.355 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.169 3.529 2.998 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.195 2.194 4.471 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.610 3.499 4.304 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.680 4.762 2.556 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.560 4.628 5.127 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.636 5.901 3.373 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.078 5.838 4.655 1.00 0.00 C ATOM 0 H TRP A 26 8.499 -0.473 1.536 1.00 0.00 H new ATOM 0 HA TRP A 26 9.278 1.534 -0.115 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.211 2.461 0.325 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.970 0.800 0.831 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.232 0.380 3.248 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.745 1.839 5.315 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.114 4.833 1.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.127 4.566 6.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.037 6.836 3.009 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.048 6.720 5.277 1.00 0.00 H new ATOM 481 N VAL A 27 9.869 2.338 3.036 1.00 0.00 N ATOM 482 CA VAL A 27 10.596 3.261 3.884 1.00 0.00 C ATOM 483 C VAL A 27 11.916 3.634 3.226 1.00 0.00 C ATOM 484 O VAL A 27 12.284 4.806 3.189 1.00 0.00 O ATOM 485 CB VAL A 27 10.833 2.618 5.247 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.513 2.080 5.793 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.828 1.470 5.101 1.00 0.00 C ATOM 0 H VAL A 27 9.427 1.567 3.536 1.00 0.00 H new ATOM 0 HA VAL A 27 10.013 4.171 4.023 1.00 0.00 H new ATOM 0 HB VAL A 27 11.234 3.362 5.935 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.682 1.621 6.767 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.801 2.899 5.897 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.111 1.336 5.106 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.998 1.010 6.074 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.427 0.726 4.413 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.771 1.853 4.711 1.00 0.00 H new ATOM 497 N LYS A 28 12.630 2.633 2.705 1.00 0.00 N ATOM 498 CA LYS A 28 13.903 2.862 2.052 1.00 0.00 C ATOM 499 C LYS A 28 13.707 3.753 0.834 1.00 0.00 C ATOM 500 O LYS A 28 14.567 4.571 0.515 1.00 0.00 O ATOM 501 CB LYS A 28 14.516 1.524 1.651 1.00 0.00 C ATOM 502 CG LYS A 28 15.064 0.823 2.891 1.00 0.00 C ATOM 503 CD LYS A 28 15.682 -0.513 2.489 1.00 0.00 C ATOM 504 CE LYS A 28 17.148 -0.304 2.118 1.00 0.00 C ATOM 505 NZ LYS A 28 17.373 -0.572 0.689 1.00 0.00 N ATOM 0 H LYS A 28 12.339 1.656 2.727 1.00 0.00 H new ATOM 0 HA LYS A 28 14.582 3.366 2.739 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.765 0.898 1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.315 1.681 0.926 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.812 1.450 3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.265 0.663 3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.602 -1.225 3.310 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.139 -0.938 1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.444 0.719 2.351 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.776 -0.962 2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.377 -0.423 0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.112 -1.556 0.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.790 0.073 0.119 1.00 0.00 H new ATOM 519 N VAL A 29 12.571 3.591 0.151 1.00 0.00 N ATOM 520 CA VAL A 29 12.268 4.378 -1.027 1.00 0.00 C ATOM 521 C VAL A 29 12.463 5.857 -0.722 1.00 0.00 C ATOM 522 O VAL A 29 12.513 6.679 -1.634 1.00 0.00 O ATOM 523 CB VAL A 29 10.833 4.101 -1.467 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.493 4.973 -2.673 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.693 2.630 -1.847 1.00 0.00 C ATOM 0 H VAL A 29 11.849 2.916 0.402 1.00 0.00 H new ATOM 0 HA VAL A 29 12.942 4.102 -1.838 1.00 0.00 H new ATOM 0 HB VAL A 29 10.151 4.331 -0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.468 4.775 -2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.593 6.024 -2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.175 4.743 -3.492 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.668 2.431 -2.161 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.375 2.399 -2.665 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.936 2.007 -0.986 1.00 0.00 H new ATOM 535 N GLN A 30 12.574 6.193 0.565 1.00 0.00 N ATOM 536 CA GLN A 30 12.762 7.568 0.981 1.00 0.00 C ATOM 537 C GLN A 30 14.207 7.785 1.411 1.00 0.00 C ATOM 538 O GLN A 30 14.700 8.910 1.391 1.00 0.00 O ATOM 539 CB GLN A 30 11.804 7.887 2.125 1.00 0.00 C ATOM 540 CG GLN A 30 12.467 7.543 3.456 1.00 0.00 C ATOM 541 CD GLN A 30 12.986 8.797 4.144 1.00 0.00 C ATOM 542 OE1 GLN A 30 14.029 9.327 3.768 1.00 0.00 O ATOM 543 NE2 GLN A 30 12.255 9.271 5.156 1.00 0.00 N ATOM 0 H GLN A 30 12.536 5.523 1.333 1.00 0.00 H new ATOM 0 HA GLN A 30 12.548 8.237 0.147 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.534 8.943 2.103 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.881 7.319 2.009 1.00 0.00 H new ATOM 0 HG2 GLN A 30 11.751 7.038 4.104 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.290 6.848 3.288 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.396 8.795 5.431 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.556 10.109 5.654 1.00 0.00 H new