USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 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 12 CYS SG : rot 92:sc= 1.36 USER MOD Set 1.2: A 15 CYS SG : rot -44:sc= -3.85! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -2.87 K(o=-5.4,f=-6.8!) USER MOD Set 1.4: A 29 MET CE :methyl -165:sc= -0.0479 (180deg=-0.355) USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.108 (180deg=-0.461) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0.202 (180deg=0.131) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 140:sc=-0.000665 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0133 (180deg=-0.156) USER MOD Single : A 23 SER OG : rot 180:sc= -0.013 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.595 -13.390 0.457 1.00 0.00 N ATOM 67 CA LYS A 8 -4.125 -12.036 0.556 1.00 0.00 C ATOM 68 C LYS A 8 -4.277 -11.409 -0.827 1.00 0.00 C ATOM 69 O LYS A 8 -3.546 -11.730 -1.764 1.00 0.00 O ATOM 70 CB LYS A 8 -3.208 -11.169 1.422 1.00 0.00 C ATOM 71 CG LYS A 8 -3.214 -11.558 2.891 1.00 0.00 C ATOM 72 CD LYS A 8 -2.187 -12.638 3.186 1.00 0.00 C ATOM 73 CE LYS A 8 -2.032 -12.867 4.682 1.00 0.00 C ATOM 74 NZ LYS A 8 -1.518 -11.655 5.377 1.00 0.00 N ATOM 0 HA LYS A 8 -5.109 -12.091 1.022 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.189 -11.238 1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.513 -10.127 1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.005 -10.680 3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.206 -11.912 3.170 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.487 -13.568 2.704 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.225 -12.353 2.759 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.995 -13.149 5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.351 -13.701 4.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.171 -11.917 6.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.739 -11.242 4.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.284 -10.958 5.471 1.00 0.00 H new ATOM 88 N PRO A 9 -5.246 -10.492 -0.958 1.00 0.00 N ATOM 89 CA PRO A 9 -5.515 -9.799 -2.222 1.00 0.00 C ATOM 90 C PRO A 9 -4.405 -8.822 -2.595 1.00 0.00 C ATOM 91 O PRO A 9 -4.038 -8.700 -3.764 1.00 0.00 O ATOM 92 CB PRO A 9 -6.819 -9.047 -1.945 1.00 0.00 C ATOM 93 CG PRO A 9 -6.838 -8.854 -0.468 1.00 0.00 C ATOM 94 CD PRO A 9 -6.156 -10.060 0.116 1.00 0.00 C ATOM 0 HA PRO A 9 -5.577 -10.492 -3.061 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.844 -8.092 -2.469 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.684 -9.618 -2.281 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.318 -7.938 -0.187 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.860 -8.767 -0.099 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.612 -9.812 1.028 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.872 -10.840 0.374 1.00 0.00 H new ATOM 102 N PHE A 10 -3.874 -8.127 -1.594 1.00 0.00 N ATOM 103 CA PHE A 10 -2.806 -7.160 -1.817 1.00 0.00 C ATOM 104 C PHE A 10 -1.573 -7.510 -0.989 1.00 0.00 C ATOM 105 O PHE A 10 -1.586 -7.408 0.238 1.00 0.00 O ATOM 106 CB PHE A 10 -3.285 -5.750 -1.467 1.00 0.00 C ATOM 107 CG PHE A 10 -4.658 -5.436 -1.990 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.838 -5.021 -3.299 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.770 -5.556 -1.171 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.100 -4.733 -3.783 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.034 -5.270 -1.649 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.199 -4.856 -2.957 1.00 0.00 C ATOM 0 H PHE A 10 -4.166 -8.216 -0.621 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.535 -7.193 -2.872 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.282 -5.632 -0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.577 -5.024 -1.868 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.982 -4.921 -3.949 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.647 -5.877 -0.147 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.226 -4.412 -4.806 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.892 -5.370 -1.001 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.186 -4.629 -3.332 1.00 0.00 H new ATOM 122 N LYS A 11 -0.509 -7.925 -1.668 1.00 0.00 N ATOM 123 CA LYS A 11 0.733 -8.290 -0.998 1.00 0.00 C ATOM 124 C LYS A 11 1.884 -7.405 -1.466 1.00 0.00 C ATOM 125 O LYS A 11 2.363 -7.537 -2.592 1.00 0.00 O ATOM 126 CB LYS A 11 1.066 -9.760 -1.262 1.00 0.00 C ATOM 127 CG LYS A 11 2.061 -10.345 -0.275 1.00 0.00 C ATOM 128 CD LYS A 11 3.482 -9.911 -0.592 1.00 0.00 C ATOM 129 CE LYS A 11 4.498 -10.682 0.235 1.00 0.00 C ATOM 130 NZ LYS A 11 4.733 -12.049 -0.307 1.00 0.00 N ATOM 0 H LYS A 11 -0.482 -8.017 -2.683 1.00 0.00 H new ATOM 0 HA LYS A 11 0.596 -8.142 0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.146 -10.344 -1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.467 -9.857 -2.271 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.800 -10.030 0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.999 -11.433 -0.296 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.682 -10.065 -1.652 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.589 -8.844 -0.399 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.440 -10.133 0.257 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.148 -10.755 1.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.515 -12.498 0.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.871 -12.620 -0.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.977 -11.985 -1.316 1.00 0.00 H new ATOM 144 N CYS A 12 2.324 -6.505 -0.593 1.00 0.00 N ATOM 145 CA CYS A 12 3.420 -5.599 -0.916 1.00 0.00 C ATOM 146 C CYS A 12 4.571 -6.351 -1.578 1.00 0.00 C ATOM 147 O CYS A 12 5.079 -7.331 -1.035 1.00 0.00 O ATOM 148 CB CYS A 12 3.917 -4.895 0.349 1.00 0.00 C ATOM 149 SG CYS A 12 5.285 -3.728 0.061 1.00 0.00 S ATOM 0 H CYS A 12 1.938 -6.384 0.343 1.00 0.00 H new ATOM 0 HA CYS A 12 3.046 -4.852 -1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.085 -4.358 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.241 -5.648 1.068 1.00 0.00 H new ATOM 0 HG CYS A 12 4.804 -2.538 -0.144 1.00 0.00 H new ATOM 154 N SER A 13 4.976 -5.884 -2.755 1.00 0.00 N ATOM 155 CA SER A 13 6.064 -6.514 -3.493 1.00 0.00 C ATOM 156 C SER A 13 7.406 -6.246 -2.818 1.00 0.00 C ATOM 157 O SER A 13 8.377 -6.974 -3.028 1.00 0.00 O ATOM 158 CB SER A 13 6.094 -6.002 -4.935 1.00 0.00 C ATOM 159 OG SER A 13 7.045 -6.713 -5.709 1.00 0.00 O ATOM 0 H SER A 13 4.567 -5.072 -3.217 1.00 0.00 H new ATOM 0 HA SER A 13 5.890 -7.590 -3.500 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.105 -6.107 -5.382 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.336 -4.939 -4.942 1.00 0.00 H new ATOM 0 HG SER A 13 7.044 -6.368 -6.626 1.00 0.00 H new ATOM 165 N LEU A 14 7.453 -5.196 -2.007 1.00 0.00 N ATOM 166 CA LEU A 14 8.675 -4.829 -1.299 1.00 0.00 C ATOM 167 C LEU A 14 8.924 -5.766 -0.121 1.00 0.00 C ATOM 168 O LEU A 14 9.963 -6.422 -0.045 1.00 0.00 O ATOM 169 CB LEU A 14 8.588 -3.384 -0.806 1.00 0.00 C ATOM 170 CG LEU A 14 8.023 -2.368 -1.800 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.822 -1.019 -1.129 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.940 -2.235 -3.007 1.00 0.00 C ATOM 0 H LEU A 14 6.659 -4.583 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 14 9.509 -4.919 -1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.972 -3.364 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.587 -3.060 -0.514 1.00 0.00 H new ATOM 0 HG LEU A 14 7.053 -2.727 -2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.420 -0.309 -1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.124 -1.126 -0.298 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.778 -0.653 -0.755 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.522 -1.508 -3.703 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.925 -1.900 -2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.031 -3.201 -3.503 1.00 0.00 H new ATOM 184 N CYS A 15 7.963 -5.824 0.795 1.00 0.00 N ATOM 185 CA CYS A 15 8.077 -6.681 1.969 1.00 0.00 C ATOM 186 C CYS A 15 6.956 -7.717 1.996 1.00 0.00 C ATOM 187 O CYS A 15 6.164 -7.812 1.060 1.00 0.00 O ATOM 188 CB CYS A 15 8.040 -5.840 3.246 1.00 0.00 C ATOM 189 SG CYS A 15 6.415 -5.098 3.601 1.00 0.00 S ATOM 0 H CYS A 15 7.097 -5.288 0.747 1.00 0.00 H new ATOM 0 HA CYS A 15 9.031 -7.205 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.334 -6.466 4.089 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.781 -5.045 3.166 1.00 0.00 H new ATOM 0 HG CYS A 15 5.918 -4.598 2.509 1.00 0.00 H new ATOM 194 N GLU A 16 6.898 -8.489 3.077 1.00 0.00 N ATOM 195 CA GLU A 16 5.874 -9.517 3.225 1.00 0.00 C ATOM 196 C GLU A 16 4.614 -8.942 3.865 1.00 0.00 C ATOM 197 O GLU A 16 3.863 -9.655 4.532 1.00 0.00 O ATOM 198 CB GLU A 16 6.405 -10.677 4.071 1.00 0.00 C ATOM 199 CG GLU A 16 5.597 -11.956 3.925 1.00 0.00 C ATOM 200 CD GLU A 16 6.087 -12.830 2.787 1.00 0.00 C ATOM 201 OE1 GLU A 16 6.816 -12.314 1.914 1.00 0.00 O ATOM 202 OE2 GLU A 16 5.742 -14.030 2.770 1.00 0.00 O ATOM 0 H GLU A 16 7.547 -8.422 3.861 1.00 0.00 H new ATOM 0 HA GLU A 16 5.619 -9.887 2.232 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.439 -10.877 3.791 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.411 -10.378 5.119 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.644 -12.519 4.857 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.550 -11.703 3.759 1.00 0.00 H new ATOM 209 N TYR A 17 4.390 -7.650 3.658 1.00 0.00 N ATOM 210 CA TYR A 17 3.222 -6.977 4.216 1.00 0.00 C ATOM 211 C TYR A 17 2.027 -7.090 3.275 1.00 0.00 C ATOM 212 O TYR A 17 2.102 -6.704 2.109 1.00 0.00 O ATOM 213 CB TYR A 17 3.536 -5.505 4.486 1.00 0.00 C ATOM 214 CG TYR A 17 2.379 -4.739 5.087 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.245 -4.455 4.337 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.421 -4.299 6.404 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.185 -3.755 4.882 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.366 -3.600 6.957 1.00 0.00 C ATOM 219 CZ TYR A 17 0.251 -3.330 6.193 1.00 0.00 C ATOM 220 OH TYR A 17 -0.802 -2.633 6.740 1.00 0.00 O ATOM 0 H TYR A 17 5.001 -7.047 3.108 1.00 0.00 H new ATOM 0 HA TYR A 17 2.968 -7.465 5.157 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.391 -5.442 5.159 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.830 -5.028 3.551 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.191 -4.787 3.311 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.293 -4.507 7.006 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.690 -3.542 4.285 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.414 -3.267 7.983 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.597 -2.408 7.672 1.00 0.00 H new ATOM 230 N ALA A 18 0.923 -7.621 3.791 1.00 0.00 N ATOM 231 CA ALA A 18 -0.290 -7.782 3.000 1.00 0.00 C ATOM 232 C ALA A 18 -1.534 -7.515 3.840 1.00 0.00 C ATOM 233 O ALA A 18 -1.506 -7.636 5.066 1.00 0.00 O ATOM 234 CB ALA A 18 -0.346 -9.179 2.399 1.00 0.00 C ATOM 0 H ALA A 18 0.844 -7.947 4.754 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.267 -7.051 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.257 -9.286 1.811 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.521 -9.334 1.757 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.342 -9.920 3.199 1.00 0.00 H new ATOM 240 N THR A 19 -2.625 -7.151 3.175 1.00 0.00 N ATOM 241 CA THR A 19 -3.879 -6.865 3.861 1.00 0.00 C ATOM 242 C THR A 19 -5.071 -7.052 2.929 1.00 0.00 C ATOM 243 O THR A 19 -4.957 -6.872 1.716 1.00 0.00 O ATOM 244 CB THR A 19 -3.899 -5.430 4.420 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.138 -5.184 5.093 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.710 -4.412 3.306 1.00 0.00 C ATOM 0 H THR A 19 -2.666 -7.047 2.161 1.00 0.00 H new ATOM 0 HA THR A 19 -3.954 -7.570 4.689 1.00 0.00 H new ATOM 0 HB THR A 19 -3.076 -5.328 5.127 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.970 -4.667 5.908 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.728 -3.406 3.725 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.752 -4.584 2.815 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.515 -4.516 2.578 1.00 0.00 H new ATOM 254 N ARG A 20 -6.214 -7.412 3.503 1.00 0.00 N ATOM 255 CA ARG A 20 -7.427 -7.624 2.722 1.00 0.00 C ATOM 256 C ARG A 20 -7.962 -6.301 2.180 1.00 0.00 C ATOM 257 O ARG A 20 -8.375 -6.215 1.024 1.00 0.00 O ATOM 258 CB ARG A 20 -8.497 -8.306 3.577 1.00 0.00 C ATOM 259 CG ARG A 20 -8.308 -9.808 3.705 1.00 0.00 C ATOM 260 CD ARG A 20 -8.987 -10.554 2.566 1.00 0.00 C ATOM 261 NE ARG A 20 -9.434 -11.883 2.973 1.00 0.00 N ATOM 262 CZ ARG A 20 -9.656 -12.877 2.119 1.00 0.00 C ATOM 263 NH1 ARG A 20 -9.473 -12.691 0.819 1.00 0.00 N ATOM 264 NH2 ARG A 20 -10.062 -14.059 2.566 1.00 0.00 N ATOM 0 H ARG A 20 -6.326 -7.563 4.506 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.179 -8.269 1.879 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.492 -7.862 4.572 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.477 -8.107 3.144 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.244 -10.043 3.712 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.715 -10.147 4.657 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.841 -9.977 2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.295 -10.645 1.729 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.584 -12.058 3.967 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.161 -11.784 0.473 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.644 -13.455 0.165 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.204 -14.205 3.565 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.232 -14.821 1.910 1.00 0.00 H new ATOM 278 N SER A 21 -7.950 -5.274 3.023 1.00 0.00 N ATOM 279 CA SER A 21 -8.437 -3.957 2.629 1.00 0.00 C ATOM 280 C SER A 21 -7.312 -3.117 2.031 1.00 0.00 C ATOM 281 O SER A 21 -6.428 -2.644 2.745 1.00 0.00 O ATOM 282 CB SER A 21 -9.044 -3.234 3.833 1.00 0.00 C ATOM 283 OG SER A 21 -10.426 -3.522 3.958 1.00 0.00 O ATOM 0 H SER A 21 -7.609 -5.328 3.983 1.00 0.00 H new ATOM 0 HA SER A 21 -9.207 -4.094 1.870 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.523 -3.535 4.742 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.902 -2.159 3.725 1.00 0.00 H new ATOM 0 HG SER A 21 -10.790 -3.049 4.736 1.00 0.00 H new ATOM 289 N LYS A 22 -7.353 -2.937 0.715 1.00 0.00 N ATOM 290 CA LYS A 22 -6.339 -2.155 0.018 1.00 0.00 C ATOM 291 C LYS A 22 -6.007 -0.883 0.792 1.00 0.00 C ATOM 292 O LYS A 22 -4.841 -0.509 0.919 1.00 0.00 O ATOM 293 CB LYS A 22 -6.820 -1.797 -1.390 1.00 0.00 C ATOM 294 CG LYS A 22 -8.065 -0.927 -1.405 1.00 0.00 C ATOM 295 CD LYS A 22 -8.749 -0.957 -2.761 1.00 0.00 C ATOM 296 CE LYS A 22 -9.730 -2.115 -2.865 1.00 0.00 C ATOM 297 NZ LYS A 22 -10.956 -1.878 -2.054 1.00 0.00 N ATOM 0 H LYS A 22 -8.078 -3.322 0.110 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.436 -2.761 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.019 -1.279 -1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.022 -2.716 -1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.759 -1.271 -0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.796 0.099 -1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.276 -0.017 -2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.998 -1.043 -3.547 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.008 -2.263 -3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.245 -3.033 -2.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.703 -2.537 -2.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.742 -2.031 -1.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.281 -0.900 -2.194 1.00 0.00 H new ATOM 311 N SER A 23 -7.039 -0.222 1.307 1.00 0.00 N ATOM 312 CA SER A 23 -6.856 1.009 2.067 1.00 0.00 C ATOM 313 C SER A 23 -5.737 0.854 3.092 1.00 0.00 C ATOM 314 O SER A 23 -4.898 1.740 3.250 1.00 0.00 O ATOM 315 CB SER A 23 -8.158 1.397 2.770 1.00 0.00 C ATOM 316 OG SER A 23 -8.566 0.390 3.679 1.00 0.00 O ATOM 0 H SER A 23 -8.010 -0.518 1.212 1.00 0.00 H new ATOM 0 HA SER A 23 -6.578 1.800 1.370 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.021 2.338 3.302 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.940 1.561 2.029 1.00 0.00 H new ATOM 0 HG SER A 23 -9.399 0.663 4.117 1.00 0.00 H new ATOM 322 N ASN A 24 -5.733 -0.279 3.787 1.00 0.00 N ATOM 323 CA ASN A 24 -4.718 -0.551 4.799 1.00 0.00 C ATOM 324 C ASN A 24 -3.319 -0.507 4.192 1.00 0.00 C ATOM 325 O ASN A 24 -2.459 0.251 4.641 1.00 0.00 O ATOM 326 CB ASN A 24 -4.964 -1.917 5.443 1.00 0.00 C ATOM 327 CG ASN A 24 -5.884 -1.832 6.646 1.00 0.00 C ATOM 328 OD1 ASN A 24 -7.065 -2.170 6.563 1.00 0.00 O ATOM 329 ND2 ASN A 24 -5.345 -1.377 7.771 1.00 0.00 N ATOM 0 H ASN A 24 -6.421 -1.023 3.668 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.787 0.222 5.564 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.398 -2.591 4.704 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.011 -2.349 5.748 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.915 -1.296 8.613 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.361 -1.109 7.793 1.00 0.00 H new ATOM 336 N LEU A 25 -3.099 -1.324 3.167 1.00 0.00 N ATOM 337 CA LEU A 25 -1.805 -1.378 2.497 1.00 0.00 C ATOM 338 C LEU A 25 -1.388 0.004 2.004 1.00 0.00 C ATOM 339 O LEU A 25 -0.280 0.465 2.278 1.00 0.00 O ATOM 340 CB LEU A 25 -1.858 -2.357 1.322 1.00 0.00 C ATOM 341 CG LEU A 25 -0.582 -2.473 0.487 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.597 -2.862 1.366 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.769 -3.483 -0.635 1.00 0.00 C ATOM 0 H LEU A 25 -3.800 -1.957 2.782 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.064 -1.724 3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.106 -3.345 1.709 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.674 -2.059 0.663 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.372 -1.500 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.496 -2.940 0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.745 -2.102 2.134 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.396 -3.823 1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.149 -3.552 -1.219 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.004 -4.459 -0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.586 -3.162 -1.281 1.00 0.00 H new ATOM 355 N LYS A 26 -2.284 0.661 1.276 1.00 0.00 N ATOM 356 CA LYS A 26 -2.012 1.993 0.747 1.00 0.00 C ATOM 357 C LYS A 26 -1.285 2.850 1.778 1.00 0.00 C ATOM 358 O LYS A 26 -0.393 3.625 1.436 1.00 0.00 O ATOM 359 CB LYS A 26 -3.318 2.675 0.331 1.00 0.00 C ATOM 360 CG LYS A 26 -3.123 4.077 -0.221 1.00 0.00 C ATOM 361 CD LYS A 26 -3.164 5.121 0.882 1.00 0.00 C ATOM 362 CE LYS A 26 -4.584 5.602 1.141 1.00 0.00 C ATOM 363 NZ LYS A 26 -5.018 6.613 0.138 1.00 0.00 N ATOM 0 H LYS A 26 -3.205 0.293 1.038 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.370 1.885 -0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.814 2.063 -0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.984 2.722 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.167 4.134 -0.742 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.900 4.291 -0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.748 4.701 1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.536 5.968 0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.265 4.752 1.118 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.645 6.032 2.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.990 6.916 0.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.383 7.436 0.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.984 6.195 -0.814 1.00 0.00 H new ATOM 377 N ALA A 27 -1.671 2.703 3.041 1.00 0.00 N ATOM 378 CA ALA A 27 -1.052 3.461 4.122 1.00 0.00 C ATOM 379 C ALA A 27 0.327 2.907 4.462 1.00 0.00 C ATOM 380 O ALA A 27 1.244 3.657 4.796 1.00 0.00 O ATOM 381 CB ALA A 27 -1.946 3.450 5.353 1.00 0.00 C ATOM 0 H ALA A 27 -2.409 2.066 3.341 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.928 4.490 3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.472 4.020 6.152 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.908 3.900 5.108 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.100 2.422 5.682 1.00 0.00 H new ATOM 387 N HIS A 28 0.467 1.587 4.375 1.00 0.00 N ATOM 388 CA HIS A 28 1.736 0.932 4.674 1.00 0.00 C ATOM 389 C HIS A 28 2.792 1.292 3.634 1.00 0.00 C ATOM 390 O HIS A 28 3.927 1.622 3.976 1.00 0.00 O ATOM 391 CB HIS A 28 1.551 -0.584 4.727 1.00 0.00 C ATOM 392 CG HIS A 28 2.792 -1.351 4.389 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.672 -1.818 5.343 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.297 -1.735 3.193 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.666 -2.453 4.748 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.462 -2.418 3.444 1.00 0.00 N ATOM 0 H HIS A 28 -0.282 0.951 4.100 1.00 0.00 H new ATOM 0 HA HIS A 28 2.077 1.283 5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.220 -0.867 5.726 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.758 -0.869 4.036 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.571 -1.693 6.350 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.865 -1.541 2.223 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.503 -2.921 5.244 1.00 0.00 H new ATOM 404 N MET A 29 2.410 1.225 2.362 1.00 0.00 N ATOM 405 CA MET A 29 3.324 1.544 1.272 1.00 0.00 C ATOM 406 C MET A 29 3.999 2.892 1.506 1.00 0.00 C ATOM 407 O MET A 29 5.201 3.040 1.290 1.00 0.00 O ATOM 408 CB MET A 29 2.575 1.560 -0.062 1.00 0.00 C ATOM 409 CG MET A 29 1.942 0.225 -0.419 1.00 0.00 C ATOM 410 SD MET A 29 3.137 -1.124 -0.452 1.00 0.00 S ATOM 411 CE MET A 29 4.208 -0.597 -1.787 1.00 0.00 C ATOM 0 H MET A 29 1.474 0.953 2.062 1.00 0.00 H new ATOM 0 HA MET A 29 4.094 0.773 1.239 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.797 2.323 -0.024 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.266 1.849 -0.854 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.159 -0.006 0.303 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.462 0.304 -1.395 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.828 -1.434 -2.108 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.602 -0.252 -2.625 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.846 0.216 -1.442 1.00 0.00 H new ATOM 421 N ASN A 30 3.218 3.871 1.948 1.00 0.00 N ATOM 422 CA ASN A 30 3.741 5.207 2.210 1.00 0.00 C ATOM 423 C ASN A 30 4.951 5.145 3.138 1.00 0.00 C ATOM 424 O ASN A 30 5.921 5.882 2.960 1.00 0.00 O ATOM 425 CB ASN A 30 2.655 6.091 2.828 1.00 0.00 C ATOM 426 CG ASN A 30 1.779 6.748 1.779 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.231 7.043 0.672 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.518 6.981 2.124 1.00 0.00 N ATOM 0 H ASN A 30 2.220 3.765 2.132 1.00 0.00 H new ATOM 0 HA ASN A 30 4.055 5.640 1.260 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.034 5.489 3.491 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.123 6.861 3.441 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.119 7.421 1.460 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.187 6.720 3.053 1.00 0.00 H new ATOM 435 N ARG A 31 4.885 4.261 4.128 1.00 0.00 N ATOM 436 CA ARG A 31 5.975 4.103 5.084 1.00 0.00 C ATOM 437 C ARG A 31 7.296 3.844 4.366 1.00 0.00 C ATOM 438 O ARG A 31 8.305 4.492 4.646 1.00 0.00 O ATOM 439 CB ARG A 31 5.673 2.955 6.049 1.00 0.00 C ATOM 440 CG ARG A 31 4.439 3.188 6.905 1.00 0.00 C ATOM 441 CD ARG A 31 3.976 1.904 7.576 1.00 0.00 C ATOM 442 NE ARG A 31 4.965 1.393 8.521 1.00 0.00 N ATOM 443 CZ ARG A 31 4.699 0.465 9.434 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.481 -0.051 9.524 1.00 0.00 N ATOM 445 NH2 ARG A 31 5.653 0.051 10.258 1.00 0.00 N ATOM 0 H ARG A 31 4.089 3.644 4.289 1.00 0.00 H new ATOM 0 HA ARG A 31 6.065 5.030 5.650 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.540 2.036 5.477 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.534 2.803 6.701 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.658 3.938 7.665 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.635 3.587 6.286 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.036 2.086 8.098 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.777 1.149 6.816 1.00 0.00 H new ATOM 0 HE ARG A 31 5.912 1.769 8.478 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.746 0.264 8.891 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.279 -0.763 10.226 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.591 0.445 10.191 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.448 -0.661 10.959 1.00 0.00 H new