USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 173 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 65:sc= 3.42 USER MOD Set 1.2: A 15 CYS SG : rot -39:sc= 1.29 USER MOD Set 1.3: A 28 HIS : no HD1:sc= 0.0702 K(o=4.8,f=1.2) USER MOD Set 2.1: A 19 THR OG1 : rot 118:sc= 0.128 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.15 K(o=0.28,f=-0.31) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 2.25 (180deg=2.11) 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 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= 0.00561 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -168:sc= 0 (180deg=-0.00671) USER MOD Single : A 30 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.857 -5.962 -3.476 1.00 0.00 N ATOM 91 CA PRO A 9 -5.285 -5.539 -4.753 1.00 0.00 C ATOM 92 C PRO A 9 -4.026 -4.667 -4.612 1.00 0.00 C ATOM 93 O PRO A 9 -3.086 -4.818 -5.396 1.00 0.00 O ATOM 94 CB PRO A 9 -6.402 -4.772 -5.469 1.00 0.00 C ATOM 95 CG PRO A 9 -7.203 -4.197 -4.309 1.00 0.00 C ATOM 96 CD PRO A 9 -7.136 -5.314 -3.285 1.00 0.00 C ATOM 0 HA PRO A 9 -4.947 -6.412 -5.312 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.006 -3.989 -6.116 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.008 -5.427 -6.095 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.766 -3.273 -3.932 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.230 -3.970 -4.597 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.225 -4.920 -2.273 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.955 -6.020 -3.425 1.00 0.00 H new ATOM 104 N PHE A 10 -3.989 -3.758 -3.628 1.00 0.00 N ATOM 105 CA PHE A 10 -2.934 -2.750 -3.470 1.00 0.00 C ATOM 106 C PHE A 10 -2.106 -3.041 -2.229 1.00 0.00 C ATOM 107 O PHE A 10 -2.412 -2.595 -1.124 1.00 0.00 O ATOM 108 CB PHE A 10 -3.541 -1.343 -3.506 1.00 0.00 C ATOM 109 CG PHE A 10 -4.382 -1.092 -4.738 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.761 -1.018 -5.997 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.782 -1.019 -4.643 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.539 -0.896 -7.160 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.563 -0.914 -5.807 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.941 -0.851 -7.068 1.00 0.00 C ATOM 0 H PHE A 10 -4.707 -3.703 -2.905 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.238 -2.798 -4.307 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.155 -1.196 -2.618 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.739 -0.606 -3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.684 -1.055 -6.070 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.259 -1.044 -3.674 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.060 -0.837 -8.126 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.640 -0.882 -5.734 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.540 -0.768 -7.963 1.00 0.00 H new ATOM 124 N LYS A 11 -1.047 -3.814 -2.461 1.00 0.00 N ATOM 125 CA LYS A 11 -0.024 -4.232 -1.499 1.00 0.00 C ATOM 126 C LYS A 11 1.188 -3.297 -1.620 1.00 0.00 C ATOM 127 O LYS A 11 1.765 -3.160 -2.702 1.00 0.00 O ATOM 128 CB LYS A 11 0.298 -5.717 -1.773 1.00 0.00 C ATOM 129 CG LYS A 11 0.910 -6.517 -0.611 1.00 0.00 C ATOM 130 CD LYS A 11 2.329 -6.105 -0.210 1.00 0.00 C ATOM 131 CE LYS A 11 2.883 -7.131 0.780 1.00 0.00 C ATOM 132 NZ LYS A 11 4.266 -6.805 1.196 1.00 0.00 N ATOM 0 H LYS A 11 -0.867 -4.192 -3.391 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.363 -4.156 -0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.622 -6.214 -2.080 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.984 -5.766 -2.618 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.261 -6.417 0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.919 -7.572 -0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.968 -6.049 -1.091 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.320 -5.113 0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.240 -7.172 1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.865 -8.121 0.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.557 -7.442 1.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.909 -6.923 0.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.305 -5.820 1.529 1.00 0.00 H new ATOM 146 N CYS A 12 1.543 -2.654 -0.513 1.00 0.00 N ATOM 147 CA CYS A 12 2.705 -1.775 -0.352 1.00 0.00 C ATOM 148 C CYS A 12 4.015 -2.421 -0.852 1.00 0.00 C ATOM 149 O CYS A 12 4.275 -3.614 -0.656 1.00 0.00 O ATOM 150 CB CYS A 12 2.765 -1.391 1.132 1.00 0.00 C ATOM 151 SG CYS A 12 4.236 -0.402 1.563 1.00 0.00 S ATOM 0 H CYS A 12 1.000 -2.734 0.347 1.00 0.00 H new ATOM 0 HA CYS A 12 2.595 -0.885 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.869 -0.828 1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.756 -2.299 1.736 1.00 0.00 H new ATOM 0 HG CYS A 12 4.180 0.746 0.956 1.00 0.00 H new ATOM 156 N SER A 13 4.857 -1.613 -1.499 1.00 0.00 N ATOM 157 CA SER A 13 6.144 -2.044 -2.067 1.00 0.00 C ATOM 158 C SER A 13 7.245 -2.224 -1.009 1.00 0.00 C ATOM 159 O SER A 13 8.329 -2.716 -1.333 1.00 0.00 O ATOM 160 CB SER A 13 6.618 -1.030 -3.117 1.00 0.00 C ATOM 161 OG SER A 13 5.642 -0.851 -4.134 1.00 0.00 O ATOM 0 H SER A 13 4.664 -0.623 -1.648 1.00 0.00 H new ATOM 0 HA SER A 13 5.969 -3.019 -2.522 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.826 -0.074 -2.636 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.552 -1.373 -3.562 1.00 0.00 H new ATOM 0 HG SER A 13 5.968 -0.199 -4.789 1.00 0.00 H new ATOM 167 N LEU A 14 6.990 -1.814 0.240 1.00 0.00 N ATOM 168 CA LEU A 14 7.993 -1.692 1.308 1.00 0.00 C ATOM 169 C LEU A 14 7.653 -2.518 2.552 1.00 0.00 C ATOM 170 O LEU A 14 8.545 -3.123 3.152 1.00 0.00 O ATOM 171 CB LEU A 14 8.107 -0.208 1.700 1.00 0.00 C ATOM 172 CG LEU A 14 8.370 0.745 0.519 1.00 0.00 C ATOM 173 CD1 LEU A 14 8.290 2.190 0.988 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.733 0.510 -0.125 1.00 0.00 C ATOM 0 H LEU A 14 6.053 -1.550 0.545 1.00 0.00 H new ATOM 0 HA LEU A 14 8.935 -2.080 0.921 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.186 0.095 2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.912 -0.098 2.426 1.00 0.00 H new ATOM 0 HG LEU A 14 7.603 0.542 -0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.477 2.857 0.146 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.297 2.387 1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.038 2.363 1.762 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.870 1.207 -0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.517 0.667 0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.787 -0.512 -0.499 1.00 0.00 H new ATOM 186 N CYS A 15 6.371 -2.530 2.929 1.00 0.00 N ATOM 187 CA CYS A 15 5.855 -3.236 4.104 1.00 0.00 C ATOM 188 C CYS A 15 4.689 -4.185 3.776 1.00 0.00 C ATOM 189 O CYS A 15 4.312 -4.377 2.617 1.00 0.00 O ATOM 190 CB CYS A 15 5.551 -2.215 5.214 1.00 0.00 C ATOM 191 SG CYS A 15 3.999 -1.334 4.988 1.00 0.00 S ATOM 0 H CYS A 15 5.645 -2.036 2.411 1.00 0.00 H new ATOM 0 HA CYS A 15 6.624 -3.911 4.479 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.528 -2.732 6.173 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.365 -1.491 5.261 1.00 0.00 H new ATOM 0 HG CYS A 15 3.836 -1.058 3.728 1.00 0.00 H new ATOM 196 N GLU A 16 4.140 -4.823 4.809 1.00 0.00 N ATOM 197 CA GLU A 16 3.048 -5.800 4.695 1.00 0.00 C ATOM 198 C GLU A 16 1.648 -5.158 4.723 1.00 0.00 C ATOM 199 O GLU A 16 0.634 -5.854 4.824 1.00 0.00 O ATOM 200 CB GLU A 16 3.269 -6.935 5.716 1.00 0.00 C ATOM 201 CG GLU A 16 2.706 -8.308 5.301 1.00 0.00 C ATOM 202 CD GLU A 16 3.316 -8.896 4.007 1.00 0.00 C ATOM 203 OE1 GLU A 16 4.346 -8.391 3.496 1.00 0.00 O ATOM 204 OE2 GLU A 16 2.746 -9.877 3.471 1.00 0.00 O ATOM 0 H GLU A 16 4.446 -4.675 5.771 1.00 0.00 H new ATOM 0 HA GLU A 16 3.078 -6.252 3.704 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.339 -7.038 5.895 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.814 -6.644 6.663 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.870 -9.013 6.116 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.628 -8.218 5.169 1.00 0.00 H new ATOM 211 N TYR A 17 1.574 -3.831 4.584 1.00 0.00 N ATOM 212 CA TYR A 17 0.316 -3.112 4.377 1.00 0.00 C ATOM 213 C TYR A 17 -0.344 -3.466 3.039 1.00 0.00 C ATOM 214 O TYR A 17 0.318 -3.532 1.998 1.00 0.00 O ATOM 215 CB TYR A 17 0.595 -1.609 4.450 1.00 0.00 C ATOM 216 CG TYR A 17 -0.617 -0.718 4.211 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.970 -0.342 2.900 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.386 -0.254 5.297 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.084 0.488 2.668 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.494 0.588 5.072 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.850 0.954 3.755 1.00 0.00 C ATOM 222 OH TYR A 17 -3.924 1.761 3.524 1.00 0.00 O ATOM 0 H TYR A 17 2.392 -3.222 4.612 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.383 -3.409 5.159 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.009 -1.379 5.432 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.361 -1.361 3.715 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.381 -0.693 2.066 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.126 -0.544 6.304 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.351 0.767 1.659 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.072 0.954 5.908 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.347 1.995 4.377 1.00 0.00 H new ATOM 232 N ALA A 18 -1.669 -3.632 3.055 1.00 0.00 N ATOM 233 CA ALA A 18 -2.475 -3.734 1.846 1.00 0.00 C ATOM 234 C ALA A 18 -3.901 -3.202 2.037 1.00 0.00 C ATOM 235 O ALA A 18 -4.442 -3.209 3.147 1.00 0.00 O ATOM 236 CB ALA A 18 -2.489 -5.179 1.345 1.00 0.00 C ATOM 0 H ALA A 18 -2.212 -3.699 3.916 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.011 -3.099 1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.094 -5.245 0.441 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.470 -5.497 1.124 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.913 -5.826 2.113 1.00 0.00 H new ATOM 242 N THR A 19 -4.519 -2.762 0.940 1.00 0.00 N ATOM 243 CA THR A 19 -5.858 -2.154 0.921 1.00 0.00 C ATOM 244 C THR A 19 -6.622 -2.462 -0.374 1.00 0.00 C ATOM 245 O THR A 19 -6.029 -2.850 -1.386 1.00 0.00 O ATOM 246 CB THR A 19 -5.728 -0.640 1.157 1.00 0.00 C ATOM 247 OG1 THR A 19 -7.007 -0.036 1.236 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.902 0.048 0.078 1.00 0.00 C ATOM 0 H THR A 19 -4.094 -2.818 0.014 1.00 0.00 H new ATOM 0 HA THR A 19 -6.448 -2.594 1.725 1.00 0.00 H new ATOM 0 HB THR A 19 -5.205 -0.515 2.105 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.126 0.364 2.123 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.841 1.115 0.292 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.898 -0.377 0.062 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.375 -0.101 -0.893 1.00 0.00 H new ATOM 256 N ARG A 20 -7.952 -2.295 -0.343 1.00 0.00 N ATOM 257 CA ARG A 20 -8.889 -2.528 -1.460 1.00 0.00 C ATOM 258 C ARG A 20 -9.037 -1.338 -2.424 1.00 0.00 C ATOM 259 O ARG A 20 -9.616 -1.517 -3.496 1.00 0.00 O ATOM 260 CB ARG A 20 -10.254 -2.987 -0.904 1.00 0.00 C ATOM 261 CG ARG A 20 -10.241 -4.348 -0.174 1.00 0.00 C ATOM 262 CD ARG A 20 -9.902 -5.577 -1.041 1.00 0.00 C ATOM 263 NE ARG A 20 -10.849 -5.756 -2.160 1.00 0.00 N ATOM 264 CZ ARG A 20 -10.983 -6.824 -2.929 1.00 0.00 C ATOM 265 NH1 ARG A 20 -10.290 -7.915 -2.760 1.00 0.00 N ATOM 266 NH2 ARG A 20 -11.839 -6.813 -3.912 1.00 0.00 N ATOM 0 H ARG A 20 -8.430 -1.979 0.501 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.457 -3.320 -2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.622 -2.227 -0.215 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.965 -3.042 -1.729 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.520 -4.293 0.642 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.221 -4.505 0.277 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.892 -5.471 -1.437 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.908 -6.471 -0.417 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.467 -4.970 -2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.606 -7.973 -2.006 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.432 -8.711 -3.382 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.404 -5.982 -4.087 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.944 -7.635 -4.506 1.00 0.00 H new ATOM 280 N SER A 21 -8.488 -0.164 -2.093 1.00 0.00 N ATOM 281 CA SER A 21 -8.576 1.062 -2.911 1.00 0.00 C ATOM 282 C SER A 21 -7.215 1.738 -3.090 1.00 0.00 C ATOM 283 O SER A 21 -6.508 1.987 -2.112 1.00 0.00 O ATOM 284 CB SER A 21 -9.559 2.060 -2.284 1.00 0.00 C ATOM 285 OG SER A 21 -10.857 1.494 -2.178 1.00 0.00 O ATOM 0 H SER A 21 -7.958 -0.031 -1.232 1.00 0.00 H new ATOM 0 HA SER A 21 -8.935 0.758 -3.894 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.204 2.354 -1.296 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.601 2.965 -2.890 1.00 0.00 H new ATOM 0 HG SER A 21 -11.467 2.147 -1.774 1.00 0.00 H new ATOM 291 N LYS A 22 -6.846 2.090 -4.329 1.00 0.00 N ATOM 292 CA LYS A 22 -5.526 2.670 -4.651 1.00 0.00 C ATOM 293 C LYS A 22 -5.264 4.018 -3.969 1.00 0.00 C ATOM 294 O LYS A 22 -4.122 4.322 -3.629 1.00 0.00 O ATOM 295 CB LYS A 22 -5.332 2.738 -6.179 1.00 0.00 C ATOM 296 CG LYS A 22 -6.283 3.704 -6.908 1.00 0.00 C ATOM 297 CD LYS A 22 -6.025 3.762 -8.423 1.00 0.00 C ATOM 298 CE LYS A 22 -6.310 2.426 -9.123 1.00 0.00 C ATOM 299 NZ LYS A 22 -6.121 2.529 -10.594 1.00 0.00 N ATOM 0 H LYS A 22 -7.453 1.982 -5.142 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.773 2.000 -4.237 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.304 3.036 -6.388 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.465 1.738 -6.593 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.313 3.395 -6.731 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.172 4.703 -6.486 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.649 4.539 -8.864 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.988 4.047 -8.600 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.649 1.657 -8.723 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.331 2.112 -8.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.322 1.609 -11.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.769 3.246 -10.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.139 2.805 -10.799 1.00 0.00 H new ATOM 313 N SER A 23 -6.321 4.785 -3.697 1.00 0.00 N ATOM 314 CA SER A 23 -6.291 6.045 -2.941 1.00 0.00 C ATOM 315 C SER A 23 -5.854 5.863 -1.481 1.00 0.00 C ATOM 316 O SER A 23 -5.129 6.708 -0.948 1.00 0.00 O ATOM 317 CB SER A 23 -7.681 6.691 -2.992 1.00 0.00 C ATOM 318 OG SER A 23 -8.680 5.752 -2.611 1.00 0.00 O ATOM 0 H SER A 23 -7.260 4.538 -4.008 1.00 0.00 H new ATOM 0 HA SER A 23 -5.546 6.688 -3.409 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.712 7.554 -2.327 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.882 7.057 -3.999 1.00 0.00 H new ATOM 0 HG SER A 23 -9.561 6.179 -2.647 1.00 0.00 H new ATOM 324 N ASN A 24 -6.218 4.743 -0.845 1.00 0.00 N ATOM 325 CA ASN A 24 -5.768 4.398 0.506 1.00 0.00 C ATOM 326 C ASN A 24 -4.273 4.044 0.503 1.00 0.00 C ATOM 327 O ASN A 24 -3.516 4.565 1.326 1.00 0.00 O ATOM 328 CB ASN A 24 -6.604 3.231 1.055 1.00 0.00 C ATOM 329 CG ASN A 24 -8.063 3.542 1.334 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.496 4.680 1.464 1.00 0.00 O ATOM 331 ND2 ASN A 24 -8.866 2.510 1.456 1.00 0.00 N ATOM 0 H ASN A 24 -6.838 4.046 -1.258 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.908 5.262 1.155 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.557 2.407 0.343 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.143 2.881 1.978 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.855 2.655 1.660 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.501 1.564 1.347 1.00 0.00 H new ATOM 338 N LEU A 25 -3.817 3.222 -0.456 1.00 0.00 N ATOM 339 CA LEU A 25 -2.398 2.871 -0.553 1.00 0.00 C ATOM 340 C LEU A 25 -1.545 4.106 -0.850 1.00 0.00 C ATOM 341 O LEU A 25 -0.556 4.347 -0.167 1.00 0.00 O ATOM 342 CB LEU A 25 -2.148 1.749 -1.582 1.00 0.00 C ATOM 343 CG LEU A 25 -0.651 1.383 -1.673 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.032 1.005 -0.327 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.366 0.242 -2.643 1.00 0.00 C ATOM 0 H LEU A 25 -4.408 2.793 -1.168 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.094 2.481 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.723 0.865 -1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.505 2.067 -2.561 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.193 2.302 -2.040 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.021 0.760 -0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.121 1.844 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.554 0.141 0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.704 0.036 -2.658 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.903 -0.651 -2.322 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.696 0.524 -3.643 1.00 0.00 H new ATOM 357 N LYS A 26 -1.957 4.942 -1.800 1.00 0.00 N ATOM 358 CA LYS A 26 -1.306 6.214 -2.136 1.00 0.00 C ATOM 359 C LYS A 26 -1.116 7.115 -0.907 1.00 0.00 C ATOM 360 O LYS A 26 -0.085 7.778 -0.784 1.00 0.00 O ATOM 361 CB LYS A 26 -2.159 6.853 -3.248 1.00 0.00 C ATOM 362 CG LYS A 26 -1.724 8.266 -3.646 1.00 0.00 C ATOM 363 CD LYS A 26 -2.556 9.339 -2.924 1.00 0.00 C ATOM 364 CE LYS A 26 -1.764 10.640 -2.955 1.00 0.00 C ATOM 365 NZ LYS A 26 -2.534 11.781 -2.391 1.00 0.00 N ATOM 0 H LYS A 26 -2.777 4.751 -2.376 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.289 6.057 -2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.123 6.213 -4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.198 6.885 -2.919 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.669 8.403 -3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.827 8.389 -4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.521 9.468 -3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.757 9.039 -1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.840 10.514 -2.391 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.482 10.867 -3.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.956 12.644 -2.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.404 11.920 -2.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.781 11.578 -1.402 1.00 0.00 H new ATOM 379 N ALA A 27 -2.060 7.099 0.034 1.00 0.00 N ATOM 380 CA ALA A 27 -1.960 7.839 1.293 1.00 0.00 C ATOM 381 C ALA A 27 -0.982 7.172 2.283 1.00 0.00 C ATOM 382 O ALA A 27 -0.208 7.855 2.954 1.00 0.00 O ATOM 383 CB ALA A 27 -3.365 7.969 1.889 1.00 0.00 C ATOM 0 H ALA A 27 -2.925 6.566 -0.057 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.551 8.830 1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.312 8.518 2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.008 8.505 1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.776 6.976 2.072 1.00 0.00 H new ATOM 389 N HIS A 28 -0.959 5.837 2.325 1.00 0.00 N ATOM 390 CA HIS A 28 -0.004 5.049 3.105 1.00 0.00 C ATOM 391 C HIS A 28 1.449 5.221 2.608 1.00 0.00 C ATOM 392 O HIS A 28 2.359 5.403 3.414 1.00 0.00 O ATOM 393 CB HIS A 28 -0.460 3.587 3.094 1.00 0.00 C ATOM 394 CG HIS A 28 0.578 2.655 3.647 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.765 2.345 4.970 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.559 2.028 2.930 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.830 1.540 5.062 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.365 1.314 3.835 1.00 0.00 N ATOM 0 H HIS A 28 -1.621 5.261 1.804 1.00 0.00 H new ATOM 0 HA HIS A 28 0.008 5.412 4.133 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.376 3.492 3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.700 3.293 2.072 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.691 2.073 1.859 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.211 1.127 5.984 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.182 0.744 3.615 1.00 0.00 H new ATOM 406 N MET A 29 1.686 5.239 1.292 1.00 0.00 N ATOM 407 CA MET A 29 3.025 5.430 0.706 1.00 0.00 C ATOM 408 C MET A 29 3.613 6.815 1.012 1.00 0.00 C ATOM 409 O MET A 29 4.829 6.958 1.147 1.00 0.00 O ATOM 410 CB MET A 29 2.984 5.181 -0.811 1.00 0.00 C ATOM 411 CG MET A 29 2.543 3.755 -1.179 1.00 0.00 C ATOM 412 SD MET A 29 3.394 2.393 -0.349 1.00 0.00 S ATOM 413 CE MET A 29 5.059 2.585 -1.012 1.00 0.00 C ATOM 0 H MET A 29 0.951 5.121 0.595 1.00 0.00 H new ATOM 0 HA MET A 29 3.686 4.699 1.172 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.302 5.896 -1.272 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.973 5.368 -1.230 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.477 3.666 -0.970 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.669 3.628 -2.254 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.651 1.703 -0.769 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.008 2.701 -2.095 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.525 3.468 -0.574 1.00 0.00 H new ATOM 423 N ASN A 30 2.765 7.825 1.232 1.00 0.00 N ATOM 424 CA ASN A 30 3.195 9.150 1.694 1.00 0.00 C ATOM 425 C ASN A 30 3.722 9.148 3.147 1.00 0.00 C ATOM 426 O ASN A 30 4.492 10.041 3.507 1.00 0.00 O ATOM 427 CB ASN A 30 2.066 10.173 1.473 1.00 0.00 C ATOM 428 CG ASN A 30 2.099 10.765 0.074 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.681 11.814 -0.164 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.509 10.120 -0.907 1.00 0.00 N ATOM 0 H ASN A 30 1.757 7.747 1.094 1.00 0.00 H new ATOM 0 HA ASN A 30 4.052 9.450 1.091 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.103 9.691 1.640 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.154 10.974 2.207 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.539 10.495 -1.855 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.021 9.244 -0.720 1.00 0.00 H new