USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 211 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 24 HIS : no HD1:sc=-0.00016 K(o=-0.00016,f=-0.75) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 142:sc= 0.629 USER MOD Set 2.2: A 18 CYS SG : rot -51:sc= 0.398 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.47 K(o=-4.5,f=-8!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.08! X(o=-4.5!,f=-4.2) USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= -1.83 (180deg=-3.57!) 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 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.528 -8.147 1.075 1.00 0.00 N ATOM 103 CA LYS A 11 -6.045 -6.784 1.032 1.00 0.00 C ATOM 104 C LYS A 11 -5.360 -5.977 -0.066 1.00 0.00 C ATOM 105 O LYS A 11 -4.168 -6.135 -0.334 1.00 0.00 O ATOM 106 CB LYS A 11 -5.844 -6.098 2.385 1.00 0.00 C ATOM 107 CG LYS A 11 -6.172 -6.986 3.573 1.00 0.00 C ATOM 108 CD LYS A 11 -7.667 -7.230 3.690 1.00 0.00 C ATOM 109 CE LYS A 11 -8.394 -5.998 4.207 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.833 -5.107 3.097 1.00 0.00 N ATOM 0 HA LYS A 11 -7.111 -6.833 0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.809 -5.767 2.465 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.468 -5.205 2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.654 -7.939 3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.805 -6.521 4.488 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.069 -7.509 2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.848 -8.069 4.361 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.262 -6.306 4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.738 -5.445 4.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.679 -4.578 3.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.070 -4.439 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.057 -5.681 2.259 1.00 0.00 H new ATOM 124 N PRO A 12 -6.127 -5.089 -0.715 1.00 0.00 N ATOM 125 CA PRO A 12 -5.614 -4.238 -1.793 1.00 0.00 C ATOM 126 C PRO A 12 -4.647 -3.176 -1.282 1.00 0.00 C ATOM 127 O PRO A 12 -3.955 -2.525 -2.065 1.00 0.00 O ATOM 128 CB PRO A 12 -6.877 -3.585 -2.360 1.00 0.00 C ATOM 129 CG PRO A 12 -7.850 -3.600 -1.233 1.00 0.00 C ATOM 130 CD PRO A 12 -7.555 -4.848 -0.448 1.00 0.00 C ATOM 0 HA PRO A 12 -5.046 -4.808 -2.528 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.679 -2.568 -2.698 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.257 -4.138 -3.219 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.740 -2.712 -0.610 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.875 -3.605 -1.603 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.747 -4.708 0.616 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.172 -5.684 -0.776 1.00 0.00 H new ATOM 138 N TYR A 13 -4.605 -3.005 0.034 1.00 0.00 N ATOM 139 CA TYR A 13 -3.724 -2.019 0.649 1.00 0.00 C ATOM 140 C TYR A 13 -2.703 -2.694 1.560 1.00 0.00 C ATOM 141 O TYR A 13 -3.041 -3.183 2.638 1.00 0.00 O ATOM 142 CB TYR A 13 -4.541 -1.002 1.447 1.00 0.00 C ATOM 143 CG TYR A 13 -5.643 -0.347 0.645 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.399 0.802 -0.097 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.927 -0.876 0.630 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.402 1.405 -0.832 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.936 -0.281 -0.102 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.669 0.859 -0.831 1.00 0.00 C ATOM 149 OH TYR A 13 -8.672 1.455 -1.561 1.00 0.00 O ATOM 0 H TYR A 13 -5.171 -3.536 0.696 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.188 -1.501 -0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.979 -1.499 2.312 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.872 -0.230 1.828 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.408 1.231 -0.099 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.140 -1.768 1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.195 2.298 -1.403 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.929 -0.706 -0.103 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.502 0.945 -1.454 1.00 0.00 H new ATOM 159 N LYS A 14 -1.450 -2.718 1.117 1.00 0.00 N ATOM 160 CA LYS A 14 -0.376 -3.330 1.890 1.00 0.00 C ATOM 161 C LYS A 14 0.902 -2.504 1.796 1.00 0.00 C ATOM 162 O LYS A 14 1.307 -2.090 0.709 1.00 0.00 O ATOM 163 CB LYS A 14 -0.113 -4.755 1.396 1.00 0.00 C ATOM 164 CG LYS A 14 1.121 -5.393 2.010 1.00 0.00 C ATOM 165 CD LYS A 14 1.764 -6.390 1.061 1.00 0.00 C ATOM 166 CE LYS A 14 2.804 -7.244 1.770 1.00 0.00 C ATOM 167 NZ LYS A 14 3.363 -8.294 0.875 1.00 0.00 N ATOM 0 H LYS A 14 -1.154 -2.320 0.226 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.688 -3.365 2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.982 -5.374 1.620 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.003 -4.740 0.312 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.842 -4.618 2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.848 -5.896 2.938 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.996 -7.033 0.631 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.232 -5.857 0.234 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.612 -6.607 2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.353 -7.714 2.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.068 -8.854 1.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.596 -8.917 0.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.816 -7.845 0.053 1.00 0.00 H new ATOM 181 N CYS A 15 1.535 -2.267 2.940 1.00 0.00 N ATOM 182 CA CYS A 15 2.768 -1.491 2.987 1.00 0.00 C ATOM 183 C CYS A 15 3.927 -2.274 2.376 1.00 0.00 C ATOM 184 O CYS A 15 3.974 -3.500 2.461 1.00 0.00 O ATOM 185 CB CYS A 15 3.100 -1.109 4.431 1.00 0.00 C ATOM 186 SG CYS A 15 4.452 0.102 4.587 1.00 0.00 S ATOM 0 H CYS A 15 1.214 -2.602 3.848 1.00 0.00 H new ATOM 0 HA CYS A 15 2.619 -0.583 2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.206 -0.702 4.903 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.369 -2.011 4.982 1.00 0.00 H new ATOM 0 HG CYS A 15 4.186 0.927 5.556 1.00 0.00 H new ATOM 191 N ASN A 16 4.860 -1.555 1.761 1.00 0.00 N ATOM 192 CA ASN A 16 6.019 -2.182 1.136 1.00 0.00 C ATOM 193 C ASN A 16 7.263 -2.011 2.003 1.00 0.00 C ATOM 194 O ASN A 16 8.157 -2.857 1.995 1.00 0.00 O ATOM 195 CB ASN A 16 6.263 -1.582 -0.250 1.00 0.00 C ATOM 196 CG ASN A 16 5.522 -2.330 -1.342 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.485 -1.877 -1.826 1.00 0.00 O ATOM 198 ND2 ASN A 16 6.053 -3.482 -1.735 1.00 0.00 N ATOM 0 H ASN A 16 4.836 -0.538 1.682 1.00 0.00 H new ATOM 0 HA ASN A 16 5.814 -3.247 1.032 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.950 -0.538 -0.251 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.331 -1.594 -0.465 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.599 -4.030 -2.466 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.915 -3.819 -1.306 1.00 0.00 H new ATOM 205 N GLU A 17 7.313 -0.912 2.748 1.00 0.00 N ATOM 206 CA GLU A 17 8.447 -0.630 3.619 1.00 0.00 C ATOM 207 C GLU A 17 8.602 -1.718 4.679 1.00 0.00 C ATOM 208 O GLU A 17 9.673 -2.306 4.830 1.00 0.00 O ATOM 209 CB GLU A 17 8.276 0.733 4.293 1.00 0.00 C ATOM 210 CG GLU A 17 8.164 1.887 3.311 1.00 0.00 C ATOM 211 CD GLU A 17 9.342 1.959 2.359 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.467 1.614 2.778 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.138 2.359 1.193 1.00 0.00 O ATOM 0 H GLU A 17 6.581 -0.202 2.766 1.00 0.00 H new ATOM 0 HA GLU A 17 9.348 -0.613 3.005 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.383 0.711 4.918 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.124 0.911 4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.243 1.783 2.737 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.090 2.824 3.864 1.00 0.00 H new ATOM 220 N CYS A 18 7.524 -1.980 5.411 1.00 0.00 N ATOM 221 CA CYS A 18 7.538 -2.995 6.457 1.00 0.00 C ATOM 222 C CYS A 18 6.901 -4.291 5.966 1.00 0.00 C ATOM 223 O CYS A 18 7.394 -5.383 6.245 1.00 0.00 O ATOM 224 CB CYS A 18 6.800 -2.488 7.698 1.00 0.00 C ATOM 225 SG CYS A 18 5.048 -2.086 7.408 1.00 0.00 S ATOM 0 H CYS A 18 6.629 -1.503 5.299 1.00 0.00 H new ATOM 0 HA CYS A 18 8.577 -3.198 6.718 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.863 -3.245 8.480 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.308 -1.600 8.072 1.00 0.00 H new ATOM 0 HG CYS A 18 4.948 -1.298 6.379 1.00 0.00 H new ATOM 230 N GLY A 19 5.799 -4.161 5.232 1.00 0.00 N ATOM 231 CA GLY A 19 5.112 -5.329 4.714 1.00 0.00 C ATOM 232 C GLY A 19 3.708 -5.470 5.269 1.00 0.00 C ATOM 233 O GLY A 19 2.850 -6.105 4.655 1.00 0.00 O ATOM 0 H GLY A 19 5.371 -3.268 4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.065 -5.267 3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.687 -6.222 4.957 1.00 0.00 H new ATOM 237 N LYS A 20 3.472 -4.877 6.435 1.00 0.00 N ATOM 238 CA LYS A 20 2.164 -4.938 7.074 1.00 0.00 C ATOM 239 C LYS A 20 1.052 -4.666 6.065 1.00 0.00 C ATOM 240 O LYS A 20 1.281 -4.047 5.026 1.00 0.00 O ATOM 241 CB LYS A 20 2.085 -3.928 8.220 1.00 0.00 C ATOM 242 CG LYS A 20 2.685 -4.435 9.521 1.00 0.00 C ATOM 243 CD LYS A 20 3.084 -3.289 10.435 1.00 0.00 C ATOM 244 CE LYS A 20 4.260 -3.668 11.322 1.00 0.00 C ATOM 245 NZ LYS A 20 4.323 -2.826 12.549 1.00 0.00 N ATOM 0 H LYS A 20 4.171 -4.348 6.956 1.00 0.00 H new ATOM 0 HA LYS A 20 2.030 -5.943 7.474 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.600 -3.014 7.924 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.041 -3.665 8.390 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.964 -5.074 10.031 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.559 -5.050 9.305 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.345 -2.417 9.835 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.235 -3.005 11.056 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.178 -4.717 11.605 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.188 -3.561 10.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.138 -3.115 13.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.427 -1.827 12.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.448 -2.947 13.098 1.00 0.00 H new ATOM 259 N VAL A 21 -0.153 -5.131 6.380 1.00 0.00 N ATOM 260 CA VAL A 21 -1.301 -4.935 5.502 1.00 0.00 C ATOM 261 C VAL A 21 -2.418 -4.185 6.218 1.00 0.00 C ATOM 262 O VAL A 21 -2.616 -4.346 7.422 1.00 0.00 O ATOM 263 CB VAL A 21 -1.848 -6.279 4.986 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.881 -6.051 3.893 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.714 -7.159 4.484 1.00 0.00 C ATOM 0 H VAL A 21 -0.360 -5.646 7.236 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.955 -4.343 4.655 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.337 -6.794 5.813 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.256 -7.012 3.541 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.708 -5.462 4.291 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.420 -5.515 3.063 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.119 -8.104 4.123 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.194 -6.653 3.671 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.015 -7.351 5.298 1.00 0.00 H new ATOM 275 N PHE A 22 -3.147 -3.364 5.468 1.00 0.00 N ATOM 276 CA PHE A 22 -4.245 -2.587 6.031 1.00 0.00 C ATOM 277 C PHE A 22 -5.523 -2.786 5.221 1.00 0.00 C ATOM 278 O PHE A 22 -5.502 -3.388 4.147 1.00 0.00 O ATOM 279 CB PHE A 22 -3.879 -1.102 6.072 1.00 0.00 C ATOM 280 CG PHE A 22 -2.590 -0.822 6.788 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.374 -1.147 6.208 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.593 -0.233 8.043 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.186 -0.890 6.865 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.407 0.027 8.704 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.202 -0.303 8.115 1.00 0.00 C ATOM 0 H PHE A 22 -2.997 -3.220 4.469 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.422 -2.938 7.048 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.808 -0.725 5.052 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.683 -0.551 6.560 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.355 -1.607 5.231 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.532 0.026 8.509 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.755 -1.148 6.401 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.423 0.488 9.681 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.725 -0.102 8.631 1.00 0.00 H new ATOM 295 N ARG A 23 -6.633 -2.277 5.744 1.00 0.00 N ATOM 296 CA ARG A 23 -7.921 -2.399 5.072 1.00 0.00 C ATOM 297 C ARG A 23 -8.182 -1.194 4.174 1.00 0.00 C ATOM 298 O ARG A 23 -8.479 -1.342 2.988 1.00 0.00 O ATOM 299 CB ARG A 23 -9.046 -2.537 6.099 1.00 0.00 C ATOM 300 CG ARG A 23 -9.297 -3.970 6.539 1.00 0.00 C ATOM 301 CD ARG A 23 -10.201 -4.028 7.761 1.00 0.00 C ATOM 302 NE ARG A 23 -11.583 -3.684 7.436 1.00 0.00 N ATOM 303 CZ ARG A 23 -12.625 -4.056 8.171 1.00 0.00 C ATOM 304 NH1 ARG A 23 -12.442 -4.779 9.267 1.00 0.00 N ATOM 305 NH2 ARG A 23 -13.852 -3.703 7.811 1.00 0.00 N ATOM 0 H ARG A 23 -6.667 -1.776 6.632 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.895 -3.294 4.451 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.803 -1.934 6.974 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.964 -2.130 5.676 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.753 -4.528 5.721 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.347 -4.454 6.765 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.168 -5.030 8.189 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.826 -3.343 8.522 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.757 -3.128 6.599 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.500 -5.051 9.547 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.244 -5.064 9.830 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.996 -3.145 6.969 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.651 -3.989 8.376 1.00 0.00 H new ATOM 319 N HIS A 24 -8.071 0.000 4.747 1.00 0.00 N ATOM 320 CA HIS A 24 -8.295 1.232 3.999 1.00 0.00 C ATOM 321 C HIS A 24 -6.977 1.951 3.729 1.00 0.00 C ATOM 322 O HIS A 24 -6.016 1.811 4.485 1.00 0.00 O ATOM 323 CB HIS A 24 -9.245 2.153 4.765 1.00 0.00 C ATOM 324 CG HIS A 24 -9.962 3.135 3.891 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.827 4.501 4.024 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.824 2.942 2.865 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.576 5.106 3.119 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.191 4.182 2.403 1.00 0.00 N ATOM 0 H HIS A 24 -7.827 0.141 5.727 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.748 0.970 3.043 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.980 1.545 5.293 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.679 2.698 5.521 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.160 1.990 2.481 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.669 6.174 2.987 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.834 4.361 1.632 1.00 0.00 H new ATOM 336 N ASN A 25 -6.939 2.720 2.646 1.00 0.00 N ATOM 337 CA ASN A 25 -5.738 3.460 2.276 1.00 0.00 C ATOM 338 C ASN A 25 -5.359 4.461 3.363 1.00 0.00 C ATOM 339 O ASN A 25 -4.206 4.524 3.789 1.00 0.00 O ATOM 340 CB ASN A 25 -5.953 4.190 0.948 1.00 0.00 C ATOM 341 CG ASN A 25 -5.106 5.443 0.833 1.00 0.00 C ATOM 342 OD1 ASN A 25 -5.540 6.535 1.200 1.00 0.00 O ATOM 343 ND2 ASN A 25 -3.890 5.290 0.322 1.00 0.00 N ATOM 0 H ASN A 25 -7.726 2.847 2.009 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.922 2.746 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.715 3.517 0.124 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.005 4.456 0.849 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.274 6.097 0.221 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.572 4.366 0.031 1.00 0.00 H new ATOM 350 N SER A 26 -6.338 5.242 3.808 1.00 0.00 N ATOM 351 CA SER A 26 -6.107 6.242 4.844 1.00 0.00 C ATOM 352 C SER A 26 -5.154 5.711 5.910 1.00 0.00 C ATOM 353 O SER A 26 -4.181 6.372 6.274 1.00 0.00 O ATOM 354 CB SER A 26 -7.432 6.655 5.489 1.00 0.00 C ATOM 355 OG SER A 26 -8.281 7.290 4.548 1.00 0.00 O ATOM 0 H SER A 26 -7.299 5.202 3.467 1.00 0.00 H new ATOM 0 HA SER A 26 -5.651 7.114 4.376 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.930 5.776 5.898 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.239 7.330 6.323 1.00 0.00 H new ATOM 0 HG SER A 26 -9.122 7.543 4.984 1.00 0.00 H new ATOM 361 N TYR A 27 -5.440 4.513 6.406 1.00 0.00 N ATOM 362 CA TYR A 27 -4.611 3.892 7.432 1.00 0.00 C ATOM 363 C TYR A 27 -3.219 3.578 6.891 1.00 0.00 C ATOM 364 O TYR A 27 -2.229 3.629 7.622 1.00 0.00 O ATOM 365 CB TYR A 27 -5.271 2.611 7.945 1.00 0.00 C ATOM 366 CG TYR A 27 -6.713 2.798 8.361 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.079 3.817 9.232 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.709 1.956 7.883 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.394 3.991 9.615 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.028 2.124 8.259 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.365 3.142 9.126 1.00 0.00 C ATOM 372 OH TYR A 27 -10.677 3.313 9.504 1.00 0.00 O ATOM 0 H TYR A 27 -6.240 3.952 6.114 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.511 4.597 8.257 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.222 1.850 7.166 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.702 2.234 8.795 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.322 4.484 9.616 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.448 1.156 7.206 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.661 4.787 10.294 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.791 1.462 7.876 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.234 2.633 9.070 1.00 0.00 H new ATOM 382 N LEU A 28 -3.151 3.253 5.605 1.00 0.00 N ATOM 383 CA LEU A 28 -1.881 2.931 4.963 1.00 0.00 C ATOM 384 C LEU A 28 -1.014 4.177 4.815 1.00 0.00 C ATOM 385 O LEU A 28 0.126 4.211 5.278 1.00 0.00 O ATOM 386 CB LEU A 28 -2.126 2.300 3.591 1.00 0.00 C ATOM 387 CG LEU A 28 -0.905 2.182 2.679 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.198 1.389 3.363 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.287 1.535 1.356 1.00 0.00 C ATOM 0 H LEU A 28 -3.960 3.205 4.986 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.353 2.217 5.595 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.540 1.303 3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.885 2.887 3.074 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.530 3.185 2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.059 1.316 2.699 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.492 1.894 4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.165 0.389 3.598 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.405 1.459 0.720 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.688 0.538 1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.042 2.143 0.858 1.00 0.00 H new ATOM 401 N SER A 29 -1.563 5.200 4.167 1.00 0.00 N ATOM 402 CA SER A 29 -0.840 6.449 3.957 1.00 0.00 C ATOM 403 C SER A 29 -0.341 7.017 5.282 1.00 0.00 C ATOM 404 O SER A 29 0.836 7.351 5.422 1.00 0.00 O ATOM 405 CB SER A 29 -1.737 7.471 3.256 1.00 0.00 C ATOM 406 OG SER A 29 -0.970 8.522 2.695 1.00 0.00 O ATOM 0 H SER A 29 -2.506 5.188 3.778 1.00 0.00 H new ATOM 0 HA SER A 29 0.022 6.239 3.324 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.312 6.978 2.472 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.454 7.880 3.968 1.00 0.00 H new ATOM 0 HG SER A 29 -1.566 9.161 2.251 1.00 0.00 H new ATOM 412 N ARG A 30 -1.244 7.124 6.251 1.00 0.00 N ATOM 413 CA ARG A 30 -0.897 7.653 7.564 1.00 0.00 C ATOM 414 C ARG A 30 0.174 6.794 8.231 1.00 0.00 C ATOM 415 O ARG A 30 1.070 7.309 8.900 1.00 0.00 O ATOM 416 CB ARG A 30 -2.139 7.721 8.455 1.00 0.00 C ATOM 417 CG ARG A 30 -2.584 6.367 8.984 1.00 0.00 C ATOM 418 CD ARG A 30 -3.815 6.492 9.868 1.00 0.00 C ATOM 419 NE ARG A 30 -3.605 7.427 10.970 1.00 0.00 N ATOM 420 CZ ARG A 30 -4.558 7.783 11.823 1.00 0.00 C ATOM 421 NH1 ARG A 30 -5.780 7.284 11.703 1.00 0.00 N ATOM 422 NH2 ARG A 30 -4.289 8.640 12.801 1.00 0.00 N ATOM 0 H ARG A 30 -2.222 6.851 6.151 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.500 8.659 7.429 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.936 8.382 9.298 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.957 8.168 7.890 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.801 5.702 8.148 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.772 5.912 9.551 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.661 6.825 9.266 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.075 5.512 10.269 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.675 7.829 11.091 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.990 6.625 10.954 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.510 7.559 12.360 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.350 9.025 12.897 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.022 8.913 13.456 1.00 0.00 H new ATOM 436 N HIS A 31 0.073 5.482 8.044 1.00 0.00 N ATOM 437 CA HIS A 31 1.033 4.551 8.627 1.00 0.00 C ATOM 438 C HIS A 31 2.414 4.732 8.003 1.00 0.00 C ATOM 439 O HIS A 31 3.385 5.027 8.700 1.00 0.00 O ATOM 440 CB HIS A 31 0.559 3.110 8.434 1.00 0.00 C ATOM 441 CG HIS A 31 1.672 2.107 8.447 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.288 1.681 9.605 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.277 1.443 7.435 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.225 0.800 9.304 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.239 0.638 7.993 1.00 0.00 N ATOM 0 H HIS A 31 -0.663 5.040 7.494 1.00 0.00 H new ATOM 0 HA HIS A 31 1.105 4.763 9.694 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.152 2.862 9.222 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.025 3.036 7.487 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.046 1.530 6.384 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.870 0.298 10.010 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.863 0.016 7.479 1.00 0.00 H new ATOM 453 N GLN A 32 2.492 4.554 6.689 1.00 0.00 N ATOM 454 CA GLN A 32 3.755 4.697 5.973 1.00 0.00 C ATOM 455 C GLN A 32 4.569 5.859 6.532 1.00 0.00 C ATOM 456 O GLN A 32 5.796 5.873 6.435 1.00 0.00 O ATOM 457 CB GLN A 32 3.497 4.910 4.480 1.00 0.00 C ATOM 458 CG GLN A 32 3.002 3.664 3.764 1.00 0.00 C ATOM 459 CD GLN A 32 3.000 3.820 2.256 1.00 0.00 C ATOM 460 OE1 GLN A 32 2.132 4.486 1.690 1.00 0.00 O ATOM 461 NE2 GLN A 32 3.974 3.205 1.596 1.00 0.00 N ATOM 0 H GLN A 32 1.697 4.311 6.098 1.00 0.00 H new ATOM 0 HA GLN A 32 4.327 3.779 6.108 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.762 5.706 4.357 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.418 5.250 4.006 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.633 2.818 4.037 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.992 3.432 4.103 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.672 2.664 2.105 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.024 3.274 0.580 1.00 0.00 H new ATOM 470 N ARG A 33 3.878 6.831 7.117 1.00 0.00 N ATOM 471 CA ARG A 33 4.537 7.999 7.691 1.00 0.00 C ATOM 472 C ARG A 33 5.705 7.581 8.579 1.00 0.00 C ATOM 473 O ARG A 33 6.810 8.110 8.457 1.00 0.00 O ATOM 474 CB ARG A 33 3.538 8.829 8.499 1.00 0.00 C ATOM 475 CG ARG A 33 2.316 9.256 7.703 1.00 0.00 C ATOM 476 CD ARG A 33 2.648 10.377 6.731 1.00 0.00 C ATOM 477 NE ARG A 33 2.772 11.667 7.404 1.00 0.00 N ATOM 478 CZ ARG A 33 2.990 12.812 6.766 1.00 0.00 C ATOM 479 NH1 ARG A 33 3.107 12.826 5.446 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.090 13.945 7.449 1.00 0.00 N ATOM 0 H ARG A 33 2.862 6.834 7.206 1.00 0.00 H new ATOM 0 HA ARG A 33 4.924 8.606 6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.214 8.250 9.364 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.041 9.717 8.880 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.922 8.401 7.153 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.533 9.585 8.386 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.580 10.146 6.216 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.870 10.439 5.970 1.00 0.00 H new ATOM 0 HE ARG A 33 2.687 11.690 8.420 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.030 11.957 4.918 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.274 13.706 4.958 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.000 13.938 8.465 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.257 14.823 6.958 1.00 0.00 H new ATOM 494 N ILE A 34 5.452 6.631 9.473 1.00 0.00 N ATOM 495 CA ILE A 34 6.482 6.143 10.381 1.00 0.00 C ATOM 496 C ILE A 34 7.772 5.828 9.631 1.00 0.00 C ATOM 497 O ILE A 34 8.859 5.843 10.210 1.00 0.00 O ATOM 498 CB ILE A 34 6.018 4.882 11.134 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.871 3.708 10.164 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.705 5.149 11.855 1.00 0.00 C ATOM 501 CD1 ILE A 34 5.967 2.355 10.834 1.00 0.00 C ATOM 0 H ILE A 34 4.542 6.184 9.588 1.00 0.00 H new ATOM 0 HA ILE A 34 6.669 6.938 11.102 1.00 0.00 H new ATOM 0 HB ILE A 34 6.772 4.622 11.877 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.910 3.785 9.656 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.643 3.781 9.398 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.390 4.249 12.382 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.841 5.960 12.571 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.942 5.430 11.129 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.854 1.570 10.086 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.938 2.257 11.319 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.178 2.262 11.580 1.00 0.00 H new ATOM 513 N HIS A 35 7.644 5.545 8.339 1.00 0.00 N ATOM 514 CA HIS A 35 8.800 5.229 7.507 1.00 0.00 C ATOM 515 C HIS A 35 9.417 6.499 6.928 1.00 0.00 C ATOM 516 O HIS A 35 10.545 6.863 7.261 1.00 0.00 O ATOM 517 CB HIS A 35 8.398 4.281 6.377 1.00 0.00 C ATOM 518 CG HIS A 35 7.850 2.973 6.858 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.471 2.205 7.821 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.731 2.298 6.506 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.759 1.114 8.038 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.697 1.147 7.253 1.00 0.00 N ATOM 0 H HIS A 35 6.752 5.528 7.845 1.00 0.00 H new ATOM 0 HA HIS A 35 9.545 4.739 8.134 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.651 4.770 5.752 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.267 4.092 5.747 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.000 2.608 5.773 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.003 0.329 8.738 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.970 0.433 7.209 1.00 0.00 H new