USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 17 TYR OH : rot 30:sc= 0.0524 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.0522 K(o=0.1,f=-0.66) USER MOD Set 2.1: A 12 CYS SG : rot 98:sc= 1.26 USER MOD Set 2.2: A 15 CYS SG : rot -39:sc= -4.34! USER MOD Set 2.3: A 28 HIS : no HD1:sc= -6.94 K(o=-10,f=-13!) USER MOD Set 2.4: A 29 MET CE :methyl -165:sc= -0.0301 (180deg=-0.317) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= -1.77 (180deg=-1.78) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 130:sc= -0.054 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.154 K(o=-0.15,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -4.001 -13.385 0.449 1.00 0.00 N ATOM 67 CA LYS A 8 -4.304 -11.963 0.553 1.00 0.00 C ATOM 68 C LYS A 8 -4.441 -11.334 -0.830 1.00 0.00 C ATOM 69 O LYS A 8 -3.734 -11.689 -1.773 1.00 0.00 O ATOM 70 CB LYS A 8 -3.211 -11.244 1.347 1.00 0.00 C ATOM 71 CG LYS A 8 -3.383 -11.350 2.852 1.00 0.00 C ATOM 72 CD LYS A 8 -2.963 -12.717 3.366 1.00 0.00 C ATOM 73 CE LYS A 8 -3.397 -12.927 4.809 1.00 0.00 C ATOM 74 NZ LYS A 8 -4.817 -13.367 4.902 1.00 0.00 N ATOM 0 HA LYS A 8 -5.254 -11.856 1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.241 -11.658 1.071 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.201 -10.191 1.064 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.790 -10.578 3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.425 -11.166 3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.399 -13.493 2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.880 -12.818 3.292 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.754 -13.673 5.277 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.267 -11.999 5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.075 -13.499 5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.433 -12.644 4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.936 -14.265 4.392 1.00 0.00 H new ATOM 88 N PRO A 9 -5.371 -10.375 -0.955 1.00 0.00 N ATOM 89 CA PRO A 9 -5.620 -9.674 -2.218 1.00 0.00 C ATOM 90 C PRO A 9 -4.471 -8.748 -2.604 1.00 0.00 C ATOM 91 O PRO A 9 -4.099 -8.659 -3.774 1.00 0.00 O ATOM 92 CB PRO A 9 -6.886 -8.864 -1.931 1.00 0.00 C ATOM 93 CG PRO A 9 -6.883 -8.666 -0.454 1.00 0.00 C ATOM 94 CD PRO A 9 -6.249 -9.900 0.127 1.00 0.00 C ATOM 0 HA PRO A 9 -5.721 -10.366 -3.054 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.874 -7.910 -2.458 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.779 -9.397 -2.257 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.321 -7.773 -0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.897 -8.533 -0.076 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.685 -9.674 1.032 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.996 -10.647 0.395 1.00 0.00 H new ATOM 102 N PHE A 10 -3.914 -8.060 -1.613 1.00 0.00 N ATOM 103 CA PHE A 10 -2.807 -7.140 -1.850 1.00 0.00 C ATOM 104 C PHE A 10 -1.590 -7.528 -1.016 1.00 0.00 C ATOM 105 O PHE A 10 -1.625 -7.486 0.214 1.00 0.00 O ATOM 106 CB PHE A 10 -3.229 -5.707 -1.520 1.00 0.00 C ATOM 107 CG PHE A 10 -4.597 -5.353 -2.028 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.786 -4.985 -3.351 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.695 -5.387 -1.184 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.044 -4.659 -3.822 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.955 -5.062 -1.649 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.129 -4.697 -2.970 1.00 0.00 C ATOM 0 H PHE A 10 -4.210 -8.122 -0.639 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.537 -7.199 -2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.205 -5.569 -0.439 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.502 -5.015 -1.946 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.940 -4.953 -4.022 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.565 -5.671 -0.150 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.178 -4.375 -4.855 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.803 -5.093 -0.981 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.113 -4.442 -3.335 1.00 0.00 H new ATOM 122 N LYS A 11 -0.512 -7.907 -1.695 1.00 0.00 N ATOM 123 CA LYS A 11 0.718 -8.303 -1.019 1.00 0.00 C ATOM 124 C LYS A 11 1.884 -7.418 -1.449 1.00 0.00 C ATOM 125 O LYS A 11 2.391 -7.541 -2.565 1.00 0.00 O ATOM 126 CB LYS A 11 1.040 -9.769 -1.318 1.00 0.00 C ATOM 127 CG LYS A 11 1.920 -10.425 -0.269 1.00 0.00 C ATOM 128 CD LYS A 11 3.373 -10.006 -0.419 1.00 0.00 C ATOM 129 CE LYS A 11 4.320 -11.101 0.047 1.00 0.00 C ATOM 130 NZ LYS A 11 3.938 -11.633 1.384 1.00 0.00 N ATOM 0 H LYS A 11 -0.465 -7.948 -2.713 1.00 0.00 H new ATOM 0 HA LYS A 11 0.568 -8.182 0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.108 -10.328 -1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.535 -9.833 -2.287 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.564 -10.157 0.726 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.842 -11.509 -0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.578 -9.766 -1.462 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.552 -9.099 0.158 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.322 -11.913 -0.680 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.336 -10.709 0.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.598 -12.389 1.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.977 -10.867 2.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.972 -12.015 1.342 1.00 0.00 H new ATOM 144 N CYS A 12 2.305 -6.527 -0.558 1.00 0.00 N ATOM 145 CA CYS A 12 3.411 -5.622 -0.844 1.00 0.00 C ATOM 146 C CYS A 12 4.575 -6.372 -1.486 1.00 0.00 C ATOM 147 O CYS A 12 5.112 -7.317 -0.909 1.00 0.00 O ATOM 148 CB CYS A 12 3.880 -4.934 0.440 1.00 0.00 C ATOM 149 SG CYS A 12 5.246 -3.754 0.195 1.00 0.00 S ATOM 0 H CYS A 12 1.896 -6.412 0.369 1.00 0.00 H new ATOM 0 HA CYS A 12 3.057 -4.866 -1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.036 -4.409 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.195 -5.696 1.153 1.00 0.00 H new ATOM 0 HG CYS A 12 4.769 -2.546 0.128 1.00 0.00 H new ATOM 154 N SER A 13 4.959 -5.942 -2.684 1.00 0.00 N ATOM 155 CA SER A 13 6.056 -6.575 -3.407 1.00 0.00 C ATOM 156 C SER A 13 7.396 -6.252 -2.752 1.00 0.00 C ATOM 157 O SER A 13 8.398 -6.925 -2.997 1.00 0.00 O ATOM 158 CB SER A 13 6.065 -6.115 -4.867 1.00 0.00 C ATOM 159 OG SER A 13 4.967 -6.657 -5.579 1.00 0.00 O ATOM 0 H SER A 13 4.527 -5.159 -3.174 1.00 0.00 H new ATOM 0 HA SER A 13 5.906 -7.654 -3.374 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.028 -5.026 -4.909 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.997 -6.421 -5.342 1.00 0.00 H new ATOM 0 HG SER A 13 4.994 -6.347 -6.508 1.00 0.00 H new ATOM 165 N LEU A 14 7.405 -5.218 -1.918 1.00 0.00 N ATOM 166 CA LEU A 14 8.621 -4.804 -1.226 1.00 0.00 C ATOM 167 C LEU A 14 8.912 -5.720 -0.042 1.00 0.00 C ATOM 168 O LEU A 14 9.977 -6.333 0.036 1.00 0.00 O ATOM 169 CB LEU A 14 8.491 -3.357 -0.747 1.00 0.00 C ATOM 170 CG LEU A 14 7.878 -2.373 -1.744 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.759 -0.990 -1.123 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.707 -2.318 -3.018 1.00 0.00 C ATOM 0 H LEU A 14 6.584 -4.651 -1.704 1.00 0.00 H new ATOM 0 HA LEU A 14 9.452 -4.874 -1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.886 -3.348 0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.482 -2.996 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 14 6.878 -2.721 -2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.321 -0.303 -1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.122 -1.041 -0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.748 -0.633 -0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.256 -1.613 -3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.720 -1.994 -2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.740 -3.308 -3.473 1.00 0.00 H new ATOM 184 N CYS A 15 7.957 -5.810 0.878 1.00 0.00 N ATOM 185 CA CYS A 15 8.108 -6.652 2.059 1.00 0.00 C ATOM 186 C CYS A 15 7.006 -7.706 2.120 1.00 0.00 C ATOM 187 O CYS A 15 6.197 -7.825 1.201 1.00 0.00 O ATOM 188 CB CYS A 15 8.084 -5.798 3.327 1.00 0.00 C ATOM 189 SG CYS A 15 6.458 -5.066 3.700 1.00 0.00 S ATOM 0 H CYS A 15 7.070 -5.310 0.828 1.00 0.00 H new ATOM 0 HA CYS A 15 9.070 -7.161 1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.396 -6.412 4.172 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.817 -4.997 3.227 1.00 0.00 H new ATOM 0 HG CYS A 15 5.892 -4.681 2.595 1.00 0.00 H new ATOM 194 N GLU A 16 6.982 -8.466 3.210 1.00 0.00 N ATOM 195 CA GLU A 16 5.980 -9.510 3.391 1.00 0.00 C ATOM 196 C GLU A 16 4.708 -8.940 4.012 1.00 0.00 C ATOM 197 O GLU A 16 3.959 -9.651 4.682 1.00 0.00 O ATOM 198 CB GLU A 16 6.533 -10.631 4.273 1.00 0.00 C ATOM 199 CG GLU A 16 5.672 -11.884 4.275 1.00 0.00 C ATOM 200 CD GLU A 16 6.381 -13.078 4.885 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.083 -13.795 4.142 1.00 0.00 O ATOM 202 OE2 GLU A 16 6.234 -13.294 6.106 1.00 0.00 O ATOM 0 H GLU A 16 7.644 -8.379 3.981 1.00 0.00 H new ATOM 0 HA GLU A 16 5.735 -9.917 2.410 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.535 -10.890 3.932 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.629 -10.264 5.295 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.754 -11.689 4.830 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.382 -12.122 3.252 1.00 0.00 H new ATOM 209 N TYR A 17 4.471 -7.653 3.785 1.00 0.00 N ATOM 210 CA TYR A 17 3.291 -6.986 4.324 1.00 0.00 C ATOM 211 C TYR A 17 2.104 -7.130 3.378 1.00 0.00 C ATOM 212 O TYR A 17 2.195 -6.803 2.195 1.00 0.00 O ATOM 213 CB TYR A 17 3.585 -5.505 4.570 1.00 0.00 C ATOM 214 CG TYR A 17 2.412 -4.742 5.143 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.318 -4.415 4.352 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.398 -4.348 6.475 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.244 -3.718 4.871 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.328 -3.652 7.003 1.00 0.00 C ATOM 219 CZ TYR A 17 0.254 -3.339 6.197 1.00 0.00 C ATOM 220 OH TYR A 17 -0.814 -2.644 6.718 1.00 0.00 O ATOM 0 H TYR A 17 5.080 -7.050 3.231 1.00 0.00 H new ATOM 0 HA TYR A 17 3.037 -7.462 5.271 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.431 -5.420 5.252 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.885 -5.042 3.630 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.307 -4.711 3.313 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.238 -4.590 7.109 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.599 -3.471 4.242 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.333 -3.355 8.041 1.00 0.00 H new ATOM 0 HH TYR A 17 -1.633 -2.899 6.244 1.00 0.00 H new ATOM 230 N ALA A 18 0.989 -7.622 3.909 1.00 0.00 N ATOM 231 CA ALA A 18 -0.218 -7.808 3.113 1.00 0.00 C ATOM 232 C ALA A 18 -1.467 -7.490 3.929 1.00 0.00 C ATOM 233 O ALA A 18 -1.452 -7.555 5.159 1.00 0.00 O ATOM 234 CB ALA A 18 -0.284 -9.230 2.577 1.00 0.00 C ATOM 0 H ALA A 18 0.897 -7.899 4.886 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.179 -7.116 2.271 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.191 -9.354 1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.587 -9.424 1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.296 -9.933 3.410 1.00 0.00 H new ATOM 240 N THR A 19 -2.548 -7.144 3.237 1.00 0.00 N ATOM 241 CA THR A 19 -3.805 -6.814 3.897 1.00 0.00 C ATOM 242 C THR A 19 -4.991 -7.034 2.964 1.00 0.00 C ATOM 243 O THR A 19 -4.886 -6.832 1.754 1.00 0.00 O ATOM 244 CB THR A 19 -3.816 -5.353 4.386 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.067 -5.057 5.017 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.586 -4.393 3.229 1.00 0.00 C ATOM 0 H THR A 19 -2.578 -7.085 2.219 1.00 0.00 H new ATOM 0 HA THR A 19 -3.894 -7.478 4.757 1.00 0.00 H new ATOM 0 HB THR A 19 -3.008 -5.228 5.107 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.903 -4.643 5.890 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.598 -3.368 3.599 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.620 -4.602 2.770 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.375 -4.521 2.488 1.00 0.00 H new ATOM 254 N ARG A 20 -6.117 -7.449 3.535 1.00 0.00 N ATOM 255 CA ARG A 20 -7.323 -7.697 2.753 1.00 0.00 C ATOM 256 C ARG A 20 -7.879 -6.396 2.183 1.00 0.00 C ATOM 257 O ARG A 20 -8.265 -6.332 1.016 1.00 0.00 O ATOM 258 CB ARG A 20 -8.383 -8.383 3.616 1.00 0.00 C ATOM 259 CG ARG A 20 -8.125 -9.864 3.837 1.00 0.00 C ATOM 260 CD ARG A 20 -8.698 -10.704 2.706 1.00 0.00 C ATOM 261 NE ARG A 20 -10.156 -10.777 2.764 1.00 0.00 N ATOM 262 CZ ARG A 20 -10.865 -11.756 2.213 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.253 -12.739 1.567 1.00 0.00 N ATOM 264 NH2 ARG A 20 -12.188 -11.753 2.308 1.00 0.00 N ATOM 0 H ARG A 20 -6.220 -7.621 4.535 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.060 -8.353 1.923 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.431 -7.883 4.583 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.358 -8.259 3.145 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.052 -10.040 3.915 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.568 -10.175 4.783 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.394 -10.280 1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.282 -11.710 2.755 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.657 -10.036 3.254 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.236 -12.745 1.492 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.799 -13.490 1.145 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.662 -10.998 2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.731 -12.505 1.885 1.00 0.00 H new ATOM 278 N SER A 21 -7.917 -5.360 3.015 1.00 0.00 N ATOM 279 CA SER A 21 -8.430 -4.061 2.596 1.00 0.00 C ATOM 280 C SER A 21 -7.316 -3.203 2.003 1.00 0.00 C ATOM 281 O SER A 21 -6.423 -2.745 2.715 1.00 0.00 O ATOM 282 CB SER A 21 -9.072 -3.336 3.780 1.00 0.00 C ATOM 283 OG SER A 21 -10.151 -4.085 4.313 1.00 0.00 O ATOM 0 H SER A 21 -7.599 -5.395 3.983 1.00 0.00 H new ATOM 0 HA SER A 21 -9.186 -4.227 1.828 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.325 -3.167 4.555 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.428 -2.356 3.461 1.00 0.00 H new ATOM 0 HG SER A 21 -10.543 -3.601 5.070 1.00 0.00 H new ATOM 289 N LYS A 22 -7.377 -2.989 0.693 1.00 0.00 N ATOM 290 CA LYS A 22 -6.376 -2.185 0.001 1.00 0.00 C ATOM 291 C LYS A 22 -6.081 -0.902 0.772 1.00 0.00 C ATOM 292 O LYS A 22 -4.922 -0.538 0.970 1.00 0.00 O ATOM 293 CB LYS A 22 -6.853 -1.846 -1.413 1.00 0.00 C ATOM 294 CG LYS A 22 -5.720 -1.579 -2.389 1.00 0.00 C ATOM 295 CD LYS A 22 -6.243 -1.100 -3.733 1.00 0.00 C ATOM 296 CE LYS A 22 -5.279 -1.439 -4.859 1.00 0.00 C ATOM 297 NZ LYS A 22 -5.653 -0.762 -6.132 1.00 0.00 N ATOM 0 H LYS A 22 -8.110 -3.361 0.089 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.458 -2.769 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.460 -2.669 -1.790 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.498 -0.969 -1.369 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.048 -0.830 -1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.136 -2.489 -2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.212 -1.558 -3.932 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.401 -0.022 -3.700 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.269 -1.144 -4.574 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.264 -2.518 -5.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.972 -1.018 -6.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.607 -1.063 -6.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.642 0.269 -5.993 1.00 0.00 H new ATOM 311 N SER A 23 -7.138 -0.222 1.205 1.00 0.00 N ATOM 312 CA SER A 23 -6.992 1.022 1.952 1.00 0.00 C ATOM 313 C SER A 23 -5.891 0.900 3.002 1.00 0.00 C ATOM 314 O SER A 23 -5.136 1.842 3.238 1.00 0.00 O ATOM 315 CB SER A 23 -8.314 1.396 2.624 1.00 0.00 C ATOM 316 OG SER A 23 -8.778 0.347 3.457 1.00 0.00 O ATOM 0 H SER A 23 -8.104 -0.511 1.052 1.00 0.00 H new ATOM 0 HA SER A 23 -6.714 1.808 1.250 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.181 2.302 3.215 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.062 1.618 1.863 1.00 0.00 H new ATOM 0 HG SER A 23 -9.623 0.612 3.876 1.00 0.00 H new ATOM 322 N ASN A 24 -5.808 -0.269 3.629 1.00 0.00 N ATOM 323 CA ASN A 24 -4.801 -0.517 4.654 1.00 0.00 C ATOM 324 C ASN A 24 -3.396 -0.456 4.063 1.00 0.00 C ATOM 325 O ASN A 24 -2.570 0.358 4.478 1.00 0.00 O ATOM 326 CB ASN A 24 -5.033 -1.880 5.308 1.00 0.00 C ATOM 327 CG ASN A 24 -4.572 -1.915 6.752 1.00 0.00 C ATOM 328 OD1 ASN A 24 -3.390 -1.732 7.044 1.00 0.00 O ATOM 329 ND2 ASN A 24 -5.507 -2.151 7.666 1.00 0.00 N ATOM 0 H ASN A 24 -6.426 -1.059 3.445 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.891 0.262 5.412 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.094 -2.126 5.262 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.503 -2.646 4.742 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.257 -2.186 8.654 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.475 -2.297 7.379 1.00 0.00 H new ATOM 336 N LEU A 25 -3.131 -1.321 3.090 1.00 0.00 N ATOM 337 CA LEU A 25 -1.826 -1.366 2.440 1.00 0.00 C ATOM 338 C LEU A 25 -1.391 0.027 1.997 1.00 0.00 C ATOM 339 O LEU A 25 -0.273 0.459 2.280 1.00 0.00 O ATOM 340 CB LEU A 25 -1.867 -2.308 1.235 1.00 0.00 C ATOM 341 CG LEU A 25 -0.568 -2.436 0.439 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.584 -2.820 1.354 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.726 -3.455 -0.680 1.00 0.00 C ATOM 0 H LEU A 25 -3.803 -2.001 2.734 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.100 -1.741 3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.155 -3.300 1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.652 -1.967 0.559 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.342 -1.468 -0.008 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.500 -2.906 0.769 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.712 -2.054 2.118 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.367 -3.776 1.831 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.208 -3.533 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.977 -4.427 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.523 -3.137 -1.352 1.00 0.00 H new ATOM 355 N LYS A 26 -2.281 0.726 1.301 1.00 0.00 N ATOM 356 CA LYS A 26 -1.991 2.072 0.821 1.00 0.00 C ATOM 357 C LYS A 26 -1.251 2.881 1.882 1.00 0.00 C ATOM 358 O LYS A 26 -0.318 3.620 1.573 1.00 0.00 O ATOM 359 CB LYS A 26 -3.287 2.787 0.431 1.00 0.00 C ATOM 360 CG LYS A 26 -3.066 4.175 -0.145 1.00 0.00 C ATOM 361 CD LYS A 26 -3.044 5.233 0.945 1.00 0.00 C ATOM 362 CE LYS A 26 -4.435 5.784 1.217 1.00 0.00 C ATOM 363 NZ LYS A 26 -4.792 6.879 0.274 1.00 0.00 N ATOM 0 H LYS A 26 -3.210 0.382 1.057 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.351 1.987 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.821 2.180 -0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.928 2.865 1.309 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.124 4.197 -0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.857 4.404 -0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.636 4.805 1.861 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.381 6.046 0.650 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.167 4.980 1.134 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.485 6.156 2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.747 7.228 0.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.109 7.657 0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.770 6.518 -0.701 1.00 0.00 H new ATOM 377 N ALA A 27 -1.674 2.733 3.133 1.00 0.00 N ATOM 378 CA ALA A 27 -1.050 3.448 4.240 1.00 0.00 C ATOM 379 C ALA A 27 0.316 2.857 4.572 1.00 0.00 C ATOM 380 O ALA A 27 1.240 3.579 4.950 1.00 0.00 O ATOM 381 CB ALA A 27 -1.952 3.417 5.464 1.00 0.00 C ATOM 0 H ALA A 27 -2.446 2.125 3.405 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.905 4.485 3.936 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.473 3.955 6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.904 3.891 5.226 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.126 2.383 5.762 1.00 0.00 H new ATOM 387 N HIS A 28 0.438 1.541 4.431 1.00 0.00 N ATOM 388 CA HIS A 28 1.692 0.854 4.717 1.00 0.00 C ATOM 389 C HIS A 28 2.763 1.230 3.697 1.00 0.00 C ATOM 390 O HIS A 28 3.887 1.573 4.061 1.00 0.00 O ATOM 391 CB HIS A 28 1.480 -0.660 4.716 1.00 0.00 C ATOM 392 CG HIS A 28 2.711 -1.437 4.360 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.589 -1.928 5.302 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.206 -1.808 3.156 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.573 -2.567 4.694 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.363 -2.508 3.391 1.00 0.00 N ATOM 0 H HIS A 28 -0.317 0.929 4.120 1.00 0.00 H new ATOM 0 HA HIS A 28 2.031 1.166 5.705 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.136 -0.971 5.703 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.687 -0.907 4.010 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.772 -1.593 2.191 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.406 -3.054 5.179 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.964 -2.917 2.675 1.00 0.00 H new ATOM 404 N MET A 29 2.405 1.163 2.418 1.00 0.00 N ATOM 405 CA MET A 29 3.335 1.497 1.346 1.00 0.00 C ATOM 406 C MET A 29 3.975 2.860 1.587 1.00 0.00 C ATOM 407 O MET A 29 5.165 3.050 1.339 1.00 0.00 O ATOM 408 CB MET A 29 2.615 1.490 -0.003 1.00 0.00 C ATOM 409 CG MET A 29 1.940 0.166 -0.326 1.00 0.00 C ATOM 410 SD MET A 29 3.100 -1.214 -0.361 1.00 0.00 S ATOM 411 CE MET A 29 4.091 -0.786 -1.790 1.00 0.00 C ATOM 0 H MET A 29 1.478 0.881 2.100 1.00 0.00 H new ATOM 0 HA MET A 29 4.122 0.743 1.333 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.866 2.281 -0.009 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.332 1.724 -0.790 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.166 -0.033 0.415 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.443 0.242 -1.293 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.670 -1.654 -2.104 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.438 -0.471 -2.604 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.768 0.028 -1.532 1.00 0.00 H new ATOM 421 N ASN A 30 3.177 3.806 2.071 1.00 0.00 N ATOM 422 CA ASN A 30 3.667 5.153 2.345 1.00 0.00 C ATOM 423 C ASN A 30 4.927 5.109 3.204 1.00 0.00 C ATOM 424 O ASN A 30 5.842 5.913 3.023 1.00 0.00 O ATOM 425 CB ASN A 30 2.586 5.978 3.046 1.00 0.00 C ATOM 426 CG ASN A 30 1.697 6.718 2.065 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.069 6.933 0.912 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.513 7.111 2.521 1.00 0.00 N ATOM 0 H ASN A 30 2.189 3.665 2.282 1.00 0.00 H new ATOM 0 HA ASN A 30 3.914 5.624 1.394 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.973 5.320 3.663 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.058 6.696 3.717 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.129 7.613 1.907 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.246 6.911 3.485 1.00 0.00 H new ATOM 435 N ARG A 31 4.967 4.165 4.138 1.00 0.00 N ATOM 436 CA ARG A 31 6.114 4.017 5.026 1.00 0.00 C ATOM 437 C ARG A 31 7.407 3.886 4.226 1.00 0.00 C ATOM 438 O ARG A 31 8.338 4.675 4.397 1.00 0.00 O ATOM 439 CB ARG A 31 5.934 2.794 5.927 1.00 0.00 C ATOM 440 CG ARG A 31 4.615 2.783 6.682 1.00 0.00 C ATOM 441 CD ARG A 31 4.437 1.496 7.473 1.00 0.00 C ATOM 442 NE ARG A 31 5.110 0.366 6.839 1.00 0.00 N ATOM 443 CZ ARG A 31 6.394 0.078 7.022 1.00 0.00 C ATOM 444 NH1 ARG A 31 7.139 0.834 7.817 1.00 0.00 N ATOM 445 NH2 ARG A 31 6.934 -0.967 6.410 1.00 0.00 N ATOM 0 H ARG A 31 4.219 3.491 4.300 1.00 0.00 H new ATOM 0 HA ARG A 31 6.179 4.911 5.647 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.002 1.892 5.319 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.754 2.758 6.644 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.575 3.636 7.359 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.790 2.896 5.978 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.830 1.633 8.481 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.374 1.276 7.572 1.00 0.00 H new ATOM 0 HE ARG A 31 4.564 -0.235 6.222 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.726 1.638 8.289 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.125 0.611 7.956 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.364 -1.551 5.798 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.920 -1.187 6.551 1.00 0.00 H new