USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 193 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -142:sc= -0.214 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.76 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.53 K(o=-2.5,f=-3.6) USER MOD Set 2.1: A 11 ASN : amide:sc=-0.00827 X(o=-0.0083,f=0.056) USER MOD Set 2.2: A 21 SER OG : rot -177:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.085 K(o=-0.085,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 15:sc= 0.329! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.334 X(o=-0.33,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.905 20.481 -0.486 1.00 0.00 N ATOM 100 CA ASN A 11 -0.509 20.193 -0.176 1.00 0.00 C ATOM 101 C ASN A 11 0.329 20.131 -1.449 1.00 0.00 C ATOM 102 O ASN A 11 -0.074 19.553 -2.459 1.00 0.00 O ATOM 103 CB ASN A 11 -0.396 18.873 0.588 1.00 0.00 C ATOM 104 CG ASN A 11 -1.400 17.841 0.110 1.00 0.00 C ATOM 105 OD1 ASN A 11 -1.356 17.403 -1.040 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.310 17.448 0.993 1.00 0.00 N ATOM 0 HA ASN A 11 -0.128 21.000 0.450 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.612 18.475 0.474 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.547 19.058 1.652 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.011 16.756 0.729 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.308 17.838 1.935 1.00 0.00 H new ATOM 113 N PRO A 12 1.524 20.737 -1.401 1.00 0.00 N ATOM 114 CA PRO A 12 2.445 20.763 -2.542 1.00 0.00 C ATOM 115 C PRO A 12 3.044 19.392 -2.835 1.00 0.00 C ATOM 116 O PRO A 12 3.475 19.119 -3.955 1.00 0.00 O ATOM 117 CB PRO A 12 3.537 21.739 -2.094 1.00 0.00 C ATOM 118 CG PRO A 12 3.505 21.685 -0.606 1.00 0.00 C ATOM 119 CD PRO A 12 2.069 21.445 -0.230 1.00 0.00 C ATOM 0 HA PRO A 12 1.943 21.057 -3.464 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.513 21.445 -2.480 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.340 22.747 -2.458 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.145 20.886 -0.231 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.871 22.616 -0.174 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.986 20.846 0.677 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.541 22.380 -0.044 1.00 0.00 H new ATOM 127 N TYR A 13 3.066 18.533 -1.822 1.00 0.00 N ATOM 128 CA TYR A 13 3.614 17.190 -1.971 1.00 0.00 C ATOM 129 C TYR A 13 2.734 16.161 -1.267 1.00 0.00 C ATOM 130 O TYR A 13 2.440 16.287 -0.078 1.00 0.00 O ATOM 131 CB TYR A 13 5.036 17.131 -1.409 1.00 0.00 C ATOM 132 CG TYR A 13 5.853 18.369 -1.699 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.553 18.501 -2.892 1.00 0.00 C ATOM 134 CD2 TYR A 13 5.924 19.409 -0.780 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.302 19.630 -3.160 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.669 20.543 -1.041 1.00 0.00 C ATOM 137 CZ TYR A 13 7.357 20.649 -2.232 1.00 0.00 C ATOM 138 OH TYR A 13 8.100 21.776 -2.496 1.00 0.00 O ATOM 0 H TYR A 13 2.711 18.743 -0.889 1.00 0.00 H new ATOM 0 HA TYR A 13 3.640 16.952 -3.034 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.986 16.984 -0.330 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.547 16.263 -1.826 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.511 17.707 -3.623 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.388 19.330 0.154 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.842 19.715 -4.092 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.712 21.342 -0.316 1.00 0.00 H new ATOM 0 HH TYR A 13 8.032 22.397 -1.741 1.00 0.00 H new ATOM 148 N LYS A 14 2.317 15.142 -2.010 1.00 0.00 N ATOM 149 CA LYS A 14 1.472 14.089 -1.460 1.00 0.00 C ATOM 150 C LYS A 14 2.028 12.710 -1.803 1.00 0.00 C ATOM 151 O LYS A 14 2.121 12.342 -2.974 1.00 0.00 O ATOM 152 CB LYS A 14 0.044 14.222 -1.993 1.00 0.00 C ATOM 153 CG LYS A 14 -0.951 13.306 -1.301 1.00 0.00 C ATOM 154 CD LYS A 14 -0.627 11.842 -1.547 1.00 0.00 C ATOM 155 CE LYS A 14 -1.848 10.959 -1.344 1.00 0.00 C ATOM 156 NZ LYS A 14 -2.751 10.979 -2.528 1.00 0.00 N ATOM 0 H LYS A 14 2.551 15.023 -2.996 1.00 0.00 H new ATOM 0 HA LYS A 14 1.460 14.197 -0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.284 15.255 -1.876 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.042 14.006 -3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.946 13.505 -0.229 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.957 13.522 -1.661 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.251 11.717 -2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.168 11.526 -0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.527 9.936 -1.149 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.396 11.294 -0.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.571 10.365 -2.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.078 11.951 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.236 10.635 -3.363 1.00 0.00 H new ATOM 170 N CYS A 15 2.394 11.952 -0.775 1.00 0.00 N ATOM 171 CA CYS A 15 2.939 10.614 -0.967 1.00 0.00 C ATOM 172 C CYS A 15 2.075 9.808 -1.933 1.00 0.00 C ATOM 173 O CYS A 15 0.903 9.546 -1.662 1.00 0.00 O ATOM 174 CB CYS A 15 3.041 9.885 0.374 1.00 0.00 C ATOM 175 SG CYS A 15 3.877 8.268 0.280 1.00 0.00 S ATOM 0 H CYS A 15 2.323 12.242 0.200 1.00 0.00 H new ATOM 0 HA CYS A 15 3.936 10.713 -1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.577 10.519 1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.037 9.740 0.774 1.00 0.00 H new ATOM 0 HG CYS A 15 3.288 7.428 1.078 1.00 0.00 H new ATOM 180 N SER A 16 2.662 9.417 -3.059 1.00 0.00 N ATOM 181 CA SER A 16 1.946 8.644 -4.067 1.00 0.00 C ATOM 182 C SER A 16 1.634 7.242 -3.555 1.00 0.00 C ATOM 183 O SER A 16 0.698 6.593 -4.023 1.00 0.00 O ATOM 184 CB SER A 16 2.768 8.558 -5.354 1.00 0.00 C ATOM 185 OG SER A 16 1.928 8.461 -6.491 1.00 0.00 O ATOM 0 H SER A 16 3.632 9.623 -3.297 1.00 0.00 H new ATOM 0 HA SER A 16 1.006 9.153 -4.279 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.404 9.439 -5.442 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.428 7.691 -5.310 1.00 0.00 H new ATOM 0 HG SER A 16 2.478 8.409 -7.300 1.00 0.00 H new ATOM 191 N GLN A 17 2.424 6.781 -2.590 1.00 0.00 N ATOM 192 CA GLN A 17 2.232 5.455 -2.014 1.00 0.00 C ATOM 193 C GLN A 17 0.957 5.403 -1.179 1.00 0.00 C ATOM 194 O GLN A 17 0.056 4.609 -1.452 1.00 0.00 O ATOM 195 CB GLN A 17 3.436 5.072 -1.152 1.00 0.00 C ATOM 196 CG GLN A 17 4.770 5.240 -1.861 1.00 0.00 C ATOM 197 CD GLN A 17 5.030 4.152 -2.884 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.150 3.345 -3.185 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.242 4.123 -3.424 1.00 0.00 N ATOM 0 H GLN A 17 3.202 7.306 -2.191 1.00 0.00 H new ATOM 0 HA GLN A 17 2.137 4.741 -2.832 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.435 5.682 -0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.330 4.034 -0.836 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.794 6.211 -2.355 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.572 5.238 -1.123 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.941 4.811 -3.145 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.474 3.412 -4.118 1.00 0.00 H new ATOM 208 N CYS A 18 0.888 6.254 -0.161 1.00 0.00 N ATOM 209 CA CYS A 18 -0.277 6.305 0.715 1.00 0.00 C ATOM 210 C CYS A 18 -0.887 7.704 0.727 1.00 0.00 C ATOM 211 O CYS A 18 -0.298 8.653 0.212 1.00 0.00 O ATOM 212 CB CYS A 18 0.111 5.894 2.137 1.00 0.00 C ATOM 213 SG CYS A 18 1.712 6.561 2.694 1.00 0.00 S ATOM 0 H CYS A 18 1.625 6.918 0.078 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.021 5.606 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.667 6.225 2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.144 4.806 2.193 1.00 0.00 H new ATOM 0 HG CYS A 18 1.951 6.160 3.907 1.00 0.00 H new ATOM 218 N GLU A 19 -2.072 7.821 1.319 1.00 0.00 N ATOM 219 CA GLU A 19 -2.763 9.103 1.397 1.00 0.00 C ATOM 220 C GLU A 19 -1.890 10.150 2.082 1.00 0.00 C ATOM 221 O GLU A 19 -2.185 11.345 2.041 1.00 0.00 O ATOM 222 CB GLU A 19 -4.084 8.950 2.153 1.00 0.00 C ATOM 223 CG GLU A 19 -3.912 8.814 3.657 1.00 0.00 C ATOM 224 CD GLU A 19 -5.233 8.640 4.381 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.065 7.836 3.912 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.434 9.308 5.417 1.00 0.00 O ATOM 0 H GLU A 19 -2.573 7.044 1.751 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.971 9.437 0.381 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.715 9.814 1.945 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.610 8.073 1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.270 7.959 3.870 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.404 9.698 4.042 1.00 0.00 H new ATOM 233 N LYS A 20 -0.813 9.693 2.712 1.00 0.00 N ATOM 234 CA LYS A 20 0.105 10.589 3.406 1.00 0.00 C ATOM 235 C LYS A 20 0.420 11.813 2.553 1.00 0.00 C ATOM 236 O LYS A 20 0.274 11.784 1.331 1.00 0.00 O ATOM 237 CB LYS A 20 1.400 9.852 3.759 1.00 0.00 C ATOM 238 CG LYS A 20 1.327 9.087 5.068 1.00 0.00 C ATOM 239 CD LYS A 20 1.729 9.958 6.247 1.00 0.00 C ATOM 240 CE LYS A 20 0.688 11.031 6.527 1.00 0.00 C ATOM 241 NZ LYS A 20 0.721 11.479 7.947 1.00 0.00 N ATOM 0 H LYS A 20 -0.554 8.707 2.756 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.378 10.923 4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.643 9.157 2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.215 10.574 3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.313 8.716 5.218 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.981 8.216 5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.859 9.336 7.133 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.691 10.427 6.043 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.862 11.885 5.873 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.304 10.645 6.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.003 12.210 8.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.530 10.669 8.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.659 11.871 8.166 1.00 0.00 H new ATOM 255 N SER A 21 0.855 12.887 3.205 1.00 0.00 N ATOM 256 CA SER A 21 1.189 14.122 2.506 1.00 0.00 C ATOM 257 C SER A 21 2.120 14.989 3.349 1.00 0.00 C ATOM 258 O SER A 21 2.268 14.773 4.552 1.00 0.00 O ATOM 259 CB SER A 21 -0.084 14.901 2.167 1.00 0.00 C ATOM 260 OG SER A 21 -0.428 15.796 3.211 1.00 0.00 O ATOM 0 H SER A 21 0.984 12.926 4.216 1.00 0.00 H new ATOM 0 HA SER A 21 1.703 13.860 1.582 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.062 15.457 1.241 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.905 14.205 1.995 1.00 0.00 H new ATOM 0 HG SER A 21 -1.269 16.248 2.991 1.00 0.00 H new ATOM 266 N PHE A 22 2.746 15.971 2.708 1.00 0.00 N ATOM 267 CA PHE A 22 3.664 16.870 3.397 1.00 0.00 C ATOM 268 C PHE A 22 3.745 18.216 2.682 1.00 0.00 C ATOM 269 O PHE A 22 3.563 18.298 1.467 1.00 0.00 O ATOM 270 CB PHE A 22 5.056 16.242 3.486 1.00 0.00 C ATOM 271 CG PHE A 22 5.036 14.794 3.882 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.687 13.816 2.965 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.366 14.410 5.172 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.668 12.482 3.327 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.348 13.078 5.540 1.00 0.00 C ATOM 276 CZ PHE A 22 5.000 12.113 4.616 1.00 0.00 C ATOM 0 H PHE A 22 2.634 16.164 1.713 1.00 0.00 H new ATOM 0 HA PHE A 22 3.283 17.036 4.405 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.552 16.339 2.520 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.652 16.800 4.208 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.427 14.099 1.956 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.641 15.161 5.898 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.394 11.729 2.603 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.606 12.792 6.549 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.987 11.071 4.901 1.00 0.00 H new ATOM 286 N SER A 23 4.019 19.269 3.445 1.00 0.00 N ATOM 287 CA SER A 23 4.120 20.612 2.887 1.00 0.00 C ATOM 288 C SER A 23 5.511 20.857 2.311 1.00 0.00 C ATOM 289 O SER A 23 5.736 21.831 1.593 1.00 0.00 O ATOM 290 CB SER A 23 3.809 21.658 3.959 1.00 0.00 C ATOM 291 OG SER A 23 4.441 22.892 3.667 1.00 0.00 O ATOM 0 H SER A 23 4.175 19.218 4.452 1.00 0.00 H new ATOM 0 HA SER A 23 3.391 20.700 2.082 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.731 21.805 4.026 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.142 21.296 4.932 1.00 0.00 H new ATOM 0 HG SER A 23 4.744 22.892 2.735 1.00 0.00 H new ATOM 297 N GLY A 24 6.444 19.965 2.630 1.00 0.00 N ATOM 298 CA GLY A 24 7.801 20.101 2.137 1.00 0.00 C ATOM 299 C GLY A 24 8.216 18.942 1.252 1.00 0.00 C ATOM 300 O GLY A 24 7.953 17.782 1.571 1.00 0.00 O ATOM 0 H GLY A 24 6.283 19.150 3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.889 21.032 1.576 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.486 20.172 2.982 1.00 0.00 H new ATOM 304 N LYS A 25 8.865 19.254 0.136 1.00 0.00 N ATOM 305 CA LYS A 25 9.317 18.230 -0.799 1.00 0.00 C ATOM 306 C LYS A 25 10.090 17.134 -0.073 1.00 0.00 C ATOM 307 O LYS A 25 9.576 16.035 0.140 1.00 0.00 O ATOM 308 CB LYS A 25 10.195 18.855 -1.886 1.00 0.00 C ATOM 309 CG LYS A 25 10.983 17.836 -2.691 1.00 0.00 C ATOM 310 CD LYS A 25 10.074 17.008 -3.584 1.00 0.00 C ATOM 311 CE LYS A 25 9.731 17.747 -4.868 1.00 0.00 C ATOM 312 NZ LYS A 25 10.805 17.611 -5.890 1.00 0.00 N ATOM 0 H LYS A 25 9.090 20.209 -0.144 1.00 0.00 H new ATOM 0 HA LYS A 25 8.438 17.783 -1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.565 19.432 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.890 19.555 -1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.726 18.349 -3.302 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.527 17.178 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.562 16.064 -3.826 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.157 16.765 -3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.795 17.360 -5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.571 18.802 -4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.533 18.129 -6.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.692 18.003 -5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.941 16.606 -6.119 1.00 0.00 H new ATOM 326 N LEU A 26 11.326 17.439 0.304 1.00 0.00 N ATOM 327 CA LEU A 26 12.170 16.480 1.008 1.00 0.00 C ATOM 328 C LEU A 26 11.332 15.567 1.897 1.00 0.00 C ATOM 329 O LEU A 26 11.274 14.356 1.681 1.00 0.00 O ATOM 330 CB LEU A 26 13.215 17.212 1.851 1.00 0.00 C ATOM 331 CG LEU A 26 14.455 16.404 2.234 1.00 0.00 C ATOM 332 CD1 LEU A 26 14.085 15.277 3.186 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.137 15.852 0.991 1.00 0.00 C ATOM 0 H LEU A 26 11.767 18.343 0.134 1.00 0.00 H new ATOM 0 HA LEU A 26 12.678 15.866 0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.538 18.098 1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.736 17.560 2.766 1.00 0.00 H new ATOM 0 HG LEU A 26 15.154 17.067 2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.980 14.713 3.447 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.643 15.695 4.090 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.367 14.614 2.704 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.018 15.280 1.283 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.445 15.204 0.454 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.438 16.676 0.345 1.00 0.00 H new ATOM 345 N ARG A 27 10.682 16.155 2.895 1.00 0.00 N ATOM 346 CA ARG A 27 9.846 15.395 3.816 1.00 0.00 C ATOM 347 C ARG A 27 9.227 14.187 3.118 1.00 0.00 C ATOM 348 O ARG A 27 9.287 13.066 3.624 1.00 0.00 O ATOM 349 CB ARG A 27 8.742 16.285 4.391 1.00 0.00 C ATOM 350 CG ARG A 27 8.114 15.734 5.660 1.00 0.00 C ATOM 351 CD ARG A 27 9.096 15.752 6.821 1.00 0.00 C ATOM 352 NE ARG A 27 8.510 15.204 8.042 1.00 0.00 N ATOM 353 CZ ARG A 27 8.448 13.904 8.308 1.00 0.00 C ATOM 354 NH1 ARG A 27 8.933 13.023 7.444 1.00 0.00 N ATOM 355 NH2 ARG A 27 7.900 13.483 9.441 1.00 0.00 N ATOM 0 H ARG A 27 10.718 17.156 3.087 1.00 0.00 H new ATOM 0 HA ARG A 27 10.478 15.039 4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.155 17.272 4.599 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.964 16.417 3.639 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.234 16.323 5.917 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.774 14.713 5.485 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.983 15.177 6.555 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.423 16.776 7.004 1.00 0.00 H new ATOM 0 HE ARG A 27 8.128 15.855 8.728 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.355 13.343 6.572 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.884 12.025 7.651 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.526 14.158 10.108 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.853 12.485 9.645 1.00 0.00 H new ATOM 369 N LEU A 28 8.633 14.424 1.954 1.00 0.00 N ATOM 370 CA LEU A 28 8.002 13.356 1.186 1.00 0.00 C ATOM 371 C LEU A 28 9.017 12.277 0.819 1.00 0.00 C ATOM 372 O LEU A 28 8.879 11.119 1.217 1.00 0.00 O ATOM 373 CB LEU A 28 7.362 13.922 -0.083 1.00 0.00 C ATOM 374 CG LEU A 28 7.085 12.917 -1.201 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.766 12.199 -0.959 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.074 13.614 -2.554 1.00 0.00 C ATOM 0 H LEU A 28 8.575 15.346 1.521 1.00 0.00 H new ATOM 0 HA LEU A 28 7.227 12.905 1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.421 14.399 0.191 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.013 14.703 -0.477 1.00 0.00 H new ATOM 0 HG LEU A 28 7.884 12.175 -1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.586 11.488 -1.765 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.810 11.667 -0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.955 12.927 -0.930 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.875 12.883 -3.338 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.296 14.377 -2.564 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.043 14.081 -2.730 1.00 0.00 H new ATOM 388 N LEU A 29 10.036 12.664 0.061 1.00 0.00 N ATOM 389 CA LEU A 29 11.076 11.731 -0.358 1.00 0.00 C ATOM 390 C LEU A 29 11.530 10.862 0.811 1.00 0.00 C ATOM 391 O LEU A 29 11.406 9.638 0.773 1.00 0.00 O ATOM 392 CB LEU A 29 12.270 12.493 -0.936 1.00 0.00 C ATOM 393 CG LEU A 29 12.040 13.179 -2.282 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.067 12.376 -3.132 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.526 14.597 -2.077 1.00 0.00 C ATOM 0 H LEU A 29 10.165 13.618 -0.276 1.00 0.00 H new ATOM 0 HA LEU A 29 10.659 11.083 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.577 13.249 -0.213 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.102 11.797 -1.043 1.00 0.00 H new ATOM 0 HG LEU A 29 12.993 13.231 -2.808 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.916 12.880 -4.086 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.474 11.380 -3.308 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.113 12.291 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.368 15.070 -3.046 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.584 14.567 -1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.258 15.171 -1.508 1.00 0.00 H new ATOM 407 N VAL A 30 12.056 11.503 1.850 1.00 0.00 N ATOM 408 CA VAL A 30 12.526 10.790 3.031 1.00 0.00 C ATOM 409 C VAL A 30 11.464 9.826 3.549 1.00 0.00 C ATOM 410 O VAL A 30 11.782 8.751 4.060 1.00 0.00 O ATOM 411 CB VAL A 30 12.913 11.765 4.159 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.788 12.756 4.417 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.263 11.000 5.427 1.00 0.00 C ATOM 0 H VAL A 30 12.167 12.516 1.897 1.00 0.00 H new ATOM 0 HA VAL A 30 13.409 10.226 2.730 1.00 0.00 H new ATOM 0 HB VAL A 30 13.794 12.326 3.846 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.079 13.437 5.217 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.590 13.326 3.509 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.888 12.216 4.710 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.534 11.704 6.214 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.402 10.412 5.747 1.00 0.00 H new ATOM 0 HG23 VAL A 30 14.104 10.335 5.230 1.00 0.00 H new ATOM 423 N HIS A 31 10.201 10.217 3.413 1.00 0.00 N ATOM 424 CA HIS A 31 9.091 9.387 3.867 1.00 0.00 C ATOM 425 C HIS A 31 8.810 8.265 2.872 1.00 0.00 C ATOM 426 O HIS A 31 8.364 7.183 3.254 1.00 0.00 O ATOM 427 CB HIS A 31 7.836 10.238 4.061 1.00 0.00 C ATOM 428 CG HIS A 31 6.573 9.436 4.130 1.00 0.00 C ATOM 429 ND1 HIS A 31 6.091 8.890 5.301 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.690 9.091 3.164 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.967 8.241 5.052 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.701 8.349 3.762 1.00 0.00 N ATOM 0 H HIS A 31 9.921 11.103 2.992 1.00 0.00 H new ATOM 0 HA HIS A 31 9.370 8.941 4.822 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.939 10.818 4.978 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.760 10.951 3.240 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.752 9.351 2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.368 7.712 5.779 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.893 7.947 3.288 1.00 0.00 H new ATOM 440 N GLN A 32 9.072 8.531 1.597 1.00 0.00 N ATOM 441 CA GLN A 32 8.846 7.544 0.548 1.00 0.00 C ATOM 442 C GLN A 32 9.891 6.435 0.610 1.00 0.00 C ATOM 443 O GLN A 32 9.722 5.376 0.005 1.00 0.00 O ATOM 444 CB GLN A 32 8.876 8.213 -0.827 1.00 0.00 C ATOM 445 CG GLN A 32 7.810 9.282 -1.006 1.00 0.00 C ATOM 446 CD GLN A 32 7.357 9.418 -2.447 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.440 8.726 -2.889 1.00 0.00 O ATOM 448 NE2 GLN A 32 7.999 10.314 -3.187 1.00 0.00 N ATOM 0 H GLN A 32 9.441 9.422 1.265 1.00 0.00 H new ATOM 0 HA GLN A 32 7.863 7.101 0.707 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.858 8.661 -0.983 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.747 7.451 -1.596 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.951 9.041 -0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.199 10.239 -0.659 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.753 10.866 -2.779 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.738 10.450 -4.163 1.00 0.00 H new ATOM 457 N ARG A 33 10.970 6.686 1.344 1.00 0.00 N ATOM 458 CA ARG A 33 12.043 5.709 1.483 1.00 0.00 C ATOM 459 C ARG A 33 11.606 4.542 2.364 1.00 0.00 C ATOM 460 O ARG A 33 11.981 3.395 2.123 1.00 0.00 O ATOM 461 CB ARG A 33 13.290 6.370 2.075 1.00 0.00 C ATOM 462 CG ARG A 33 13.342 6.322 3.593 1.00 0.00 C ATOM 463 CD ARG A 33 14.423 7.239 4.142 1.00 0.00 C ATOM 464 NE ARG A 33 15.750 6.636 4.049 1.00 0.00 N ATOM 465 CZ ARG A 33 16.510 6.696 2.961 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.077 7.330 1.880 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.707 6.123 2.954 1.00 0.00 N ATOM 0 H ARG A 33 11.124 7.557 1.851 1.00 0.00 H new ATOM 0 HA ARG A 33 12.280 5.324 0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.176 5.879 1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.328 7.410 1.751 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.374 6.614 4.001 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.530 5.299 3.920 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.413 8.181 3.593 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.204 7.475 5.183 1.00 0.00 H new ATOM 0 HE ARG A 33 16.113 6.142 4.864 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.158 7.773 1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.663 7.375 1.046 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.044 5.636 3.784 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.290 6.170 2.118 1.00 0.00 H new