USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 171:sc= -0.74 USER MOD Set 1.2: A 18 CYS SG : rot -92:sc= -0.253 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.926 K(o=-8.1,f=-9.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.22! C(o=-8.1!,f=-14!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=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 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.0024) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.248 X(o=-0.25,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.0618 K(o=-0.062,f=-1.4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0352 X(o=-0.035,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.597 -10.217 1.471 1.00 0.00 N ATOM 103 CA LYS A 11 -6.503 -9.127 1.131 1.00 0.00 C ATOM 104 C LYS A 11 -6.219 -8.601 -0.272 1.00 0.00 C ATOM 105 O LYS A 11 -5.111 -8.721 -0.794 1.00 0.00 O ATOM 106 CB LYS A 11 -6.373 -7.991 2.149 1.00 0.00 C ATOM 107 CG LYS A 11 -6.910 -8.343 3.525 1.00 0.00 C ATOM 108 CD LYS A 11 -8.412 -8.126 3.610 1.00 0.00 C ATOM 109 CE LYS A 11 -8.892 -8.110 5.053 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.332 -8.475 5.162 1.00 0.00 N ATOM 0 HA LYS A 11 -7.522 -9.514 1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.323 -7.713 2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.904 -7.116 1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.678 -9.384 3.752 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.410 -7.734 4.278 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.672 -7.183 3.128 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.926 -8.916 3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.295 -8.806 5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.736 -7.118 5.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.621 -8.453 6.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.904 -7.796 4.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.477 -9.432 4.781 1.00 0.00 H new ATOM 124 N PRO A 12 -7.243 -8.002 -0.899 1.00 0.00 N ATOM 125 CA PRO A 12 -7.127 -7.444 -2.249 1.00 0.00 C ATOM 126 C PRO A 12 -6.247 -6.199 -2.289 1.00 0.00 C ATOM 127 O PRO A 12 -5.904 -5.703 -3.362 1.00 0.00 O ATOM 128 CB PRO A 12 -8.571 -7.089 -2.612 1.00 0.00 C ATOM 129 CG PRO A 12 -9.249 -6.875 -1.303 1.00 0.00 C ATOM 130 CD PRO A 12 -8.592 -7.823 -0.337 1.00 0.00 C ATOM 0 HA PRO A 12 -6.659 -8.145 -2.940 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.615 -6.193 -3.232 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.046 -7.891 -3.177 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.140 -5.842 -0.971 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.318 -7.074 -1.380 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.556 -7.409 0.671 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.130 -8.769 -0.274 1.00 0.00 H new ATOM 138 N TYR A 13 -5.884 -5.700 -1.112 1.00 0.00 N ATOM 139 CA TYR A 13 -5.045 -4.511 -1.013 1.00 0.00 C ATOM 140 C TYR A 13 -3.795 -4.795 -0.184 1.00 0.00 C ATOM 141 O TYR A 13 -3.832 -4.771 1.046 1.00 0.00 O ATOM 142 CB TYR A 13 -5.832 -3.356 -0.390 1.00 0.00 C ATOM 143 CG TYR A 13 -7.050 -2.954 -1.190 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.005 -2.893 -2.578 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.245 -2.632 -0.559 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.115 -2.525 -3.313 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.360 -2.264 -1.286 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.291 -2.212 -2.662 1.00 0.00 C ATOM 149 OH TYR A 13 -10.399 -1.844 -3.390 1.00 0.00 O ATOM 0 H TYR A 13 -6.157 -6.100 -0.214 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.736 -4.230 -2.020 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.145 -3.641 0.615 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.174 -2.493 -0.287 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.086 -3.138 -3.090 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.303 -2.670 0.519 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.063 -2.482 -4.391 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.281 -2.018 -0.779 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.144 -1.658 -2.781 1.00 0.00 H new ATOM 159 N LYS A 14 -2.688 -5.063 -0.868 1.00 0.00 N ATOM 160 CA LYS A 14 -1.425 -5.349 -0.199 1.00 0.00 C ATOM 161 C LYS A 14 -0.299 -4.497 -0.774 1.00 0.00 C ATOM 162 O LYS A 14 -0.352 -4.078 -1.931 1.00 0.00 O ATOM 163 CB LYS A 14 -1.077 -6.833 -0.336 1.00 0.00 C ATOM 164 CG LYS A 14 0.081 -7.270 0.545 1.00 0.00 C ATOM 165 CD LYS A 14 0.131 -8.782 0.691 1.00 0.00 C ATOM 166 CE LYS A 14 1.392 -9.230 1.414 1.00 0.00 C ATOM 167 NZ LYS A 14 1.289 -9.028 2.886 1.00 0.00 N ATOM 0 H LYS A 14 -2.640 -5.088 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.538 -5.104 0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.956 -7.428 -0.088 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.831 -7.045 -1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.019 -6.914 0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.016 -6.812 1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.746 -9.125 1.240 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.091 -9.245 -0.295 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.576 -10.284 1.204 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.248 -8.674 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.168 -9.345 3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.139 -8.019 3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.488 -9.578 3.257 1.00 0.00 H new ATOM 181 N CYS A 15 0.721 -4.244 0.039 1.00 0.00 N ATOM 182 CA CYS A 15 1.861 -3.443 -0.388 1.00 0.00 C ATOM 183 C CYS A 15 2.935 -4.320 -1.024 1.00 0.00 C ATOM 184 O CYS A 15 3.172 -5.445 -0.585 1.00 0.00 O ATOM 185 CB CYS A 15 2.448 -2.678 0.800 1.00 0.00 C ATOM 186 SG CYS A 15 3.938 -1.710 0.398 1.00 0.00 S ATOM 0 H CYS A 15 0.781 -4.583 0.999 1.00 0.00 H new ATOM 0 HA CYS A 15 1.512 -2.729 -1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.687 -2.006 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.691 -3.387 1.591 1.00 0.00 H new ATOM 0 HG CYS A 15 4.248 -0.951 1.407 1.00 0.00 H new ATOM 191 N ASN A 16 3.582 -3.797 -2.060 1.00 0.00 N ATOM 192 CA ASN A 16 4.631 -4.533 -2.757 1.00 0.00 C ATOM 193 C ASN A 16 6.008 -4.157 -2.219 1.00 0.00 C ATOM 194 O ASN A 16 6.955 -4.938 -2.310 1.00 0.00 O ATOM 195 CB ASN A 16 4.565 -4.255 -4.260 1.00 0.00 C ATOM 196 CG ASN A 16 5.099 -5.410 -5.086 1.00 0.00 C ATOM 197 OD1 ASN A 16 6.059 -5.256 -5.841 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.476 -6.574 -4.945 1.00 0.00 N ATOM 0 H ASN A 16 3.399 -2.867 -2.436 1.00 0.00 H new ATOM 0 HA ASN A 16 4.471 -5.597 -2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.532 -4.055 -4.545 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.137 -3.355 -4.486 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.789 -7.388 -5.475 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.684 -6.655 -4.307 1.00 0.00 H new ATOM 205 N GLU A 17 6.111 -2.956 -1.657 1.00 0.00 N ATOM 206 CA GLU A 17 7.373 -2.478 -1.105 1.00 0.00 C ATOM 207 C GLU A 17 7.870 -3.407 -0.001 1.00 0.00 C ATOM 208 O GLU A 17 8.963 -3.967 -0.091 1.00 0.00 O ATOM 209 CB GLU A 17 7.209 -1.058 -0.557 1.00 0.00 C ATOM 210 CG GLU A 17 6.708 -0.062 -1.588 1.00 0.00 C ATOM 211 CD GLU A 17 7.587 -0.008 -2.822 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.749 0.435 -2.703 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.114 -0.407 -3.907 1.00 0.00 O ATOM 0 H GLU A 17 5.337 -2.298 -1.572 1.00 0.00 H new ATOM 0 HA GLU A 17 8.111 -2.468 -1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.514 -1.080 0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.168 -0.715 -0.168 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.692 -0.328 -1.881 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.660 0.929 -1.137 1.00 0.00 H new ATOM 220 N CYS A 18 7.061 -3.565 1.041 1.00 0.00 N ATOM 221 CA CYS A 18 7.418 -4.424 2.163 1.00 0.00 C ATOM 222 C CYS A 18 6.520 -5.657 2.211 1.00 0.00 C ATOM 223 O CYS A 18 7.002 -6.784 2.319 1.00 0.00 O ATOM 224 CB CYS A 18 7.310 -3.650 3.479 1.00 0.00 C ATOM 225 SG CYS A 18 5.684 -2.876 3.755 1.00 0.00 S ATOM 0 H CYS A 18 6.153 -3.109 1.132 1.00 0.00 H new ATOM 0 HA CYS A 18 8.448 -4.751 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.523 -4.328 4.305 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.077 -2.876 3.497 1.00 0.00 H new ATOM 0 HG CYS A 18 5.700 -1.658 3.300 1.00 0.00 H new ATOM 230 N GLY A 19 5.212 -5.434 2.129 1.00 0.00 N ATOM 231 CA GLY A 19 4.268 -6.536 2.164 1.00 0.00 C ATOM 232 C GLY A 19 3.289 -6.424 3.315 1.00 0.00 C ATOM 233 O GLY A 19 3.438 -7.098 4.335 1.00 0.00 O ATOM 0 H GLY A 19 4.789 -4.510 2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.717 -6.568 1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.814 -7.476 2.246 1.00 0.00 H new ATOM 237 N LYS A 20 2.285 -5.569 3.155 1.00 0.00 N ATOM 238 CA LYS A 20 1.276 -5.370 4.189 1.00 0.00 C ATOM 239 C LYS A 20 -0.096 -5.123 3.571 1.00 0.00 C ATOM 240 O LYS A 20 -0.209 -4.499 2.515 1.00 0.00 O ATOM 241 CB LYS A 20 1.663 -4.192 5.087 1.00 0.00 C ATOM 242 CG LYS A 20 2.698 -4.545 6.141 1.00 0.00 C ATOM 243 CD LYS A 20 3.453 -3.314 6.614 1.00 0.00 C ATOM 244 CE LYS A 20 4.604 -3.687 7.537 1.00 0.00 C ATOM 245 NZ LYS A 20 4.135 -3.969 8.922 1.00 0.00 N ATOM 0 H LYS A 20 2.148 -5.002 2.318 1.00 0.00 H new ATOM 0 HA LYS A 20 1.225 -6.277 4.791 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.050 -3.384 4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.768 -3.813 5.581 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.207 -5.020 6.990 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.402 -5.270 5.733 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.838 -2.769 5.752 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.769 -2.644 7.136 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.117 -4.564 7.142 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.331 -2.875 7.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.948 -4.219 9.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.668 -3.124 9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.461 -4.761 8.906 1.00 0.00 H new ATOM 259 N VAL A 21 -1.137 -5.615 4.235 1.00 0.00 N ATOM 260 CA VAL A 21 -2.502 -5.445 3.752 1.00 0.00 C ATOM 261 C VAL A 21 -3.259 -4.423 4.593 1.00 0.00 C ATOM 262 O VAL A 21 -2.754 -3.940 5.606 1.00 0.00 O ATOM 263 CB VAL A 21 -3.273 -6.778 3.767 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.711 -7.732 2.724 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.227 -7.404 5.153 1.00 0.00 C ATOM 0 H VAL A 21 -1.061 -6.135 5.109 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.432 -5.086 2.725 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.315 -6.578 3.518 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.268 -8.668 2.750 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.800 -7.283 1.735 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.661 -7.929 2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.777 -8.345 5.146 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.190 -7.591 5.433 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.681 -6.724 5.874 1.00 0.00 H new ATOM 275 N PHE A 22 -4.475 -4.097 4.165 1.00 0.00 N ATOM 276 CA PHE A 22 -5.303 -3.131 4.878 1.00 0.00 C ATOM 277 C PHE A 22 -6.784 -3.380 4.607 1.00 0.00 C ATOM 278 O PHE A 22 -7.156 -3.899 3.554 1.00 0.00 O ATOM 279 CB PHE A 22 -4.930 -1.706 4.466 1.00 0.00 C ATOM 280 CG PHE A 22 -3.494 -1.360 4.737 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.509 -1.656 3.808 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.128 -0.737 5.919 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.187 -1.340 4.055 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.807 -0.418 6.172 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.835 -0.719 5.237 1.00 0.00 C ATOM 0 H PHE A 22 -4.908 -4.488 3.328 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.122 -3.252 5.946 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.131 -1.579 3.402 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.571 -1.003 4.998 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.778 -2.139 2.880 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.884 -0.498 6.652 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.429 -1.579 3.324 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.535 0.066 7.099 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.198 -0.469 5.430 1.00 0.00 H new ATOM 295 N THR A 23 -7.625 -3.008 5.567 1.00 0.00 N ATOM 296 CA THR A 23 -9.065 -3.191 5.434 1.00 0.00 C ATOM 297 C THR A 23 -9.632 -2.308 4.329 1.00 0.00 C ATOM 298 O THR A 23 -10.645 -2.642 3.714 1.00 0.00 O ATOM 299 CB THR A 23 -9.795 -2.876 6.753 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.212 -2.940 6.556 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.412 -1.497 7.268 1.00 0.00 C ATOM 0 H THR A 23 -7.334 -2.578 6.445 1.00 0.00 H new ATOM 0 HA THR A 23 -9.228 -4.238 5.178 1.00 0.00 H new ATOM 0 HB THR A 23 -9.497 -3.619 7.493 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.669 -2.740 7.400 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.940 -1.297 8.200 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.337 -1.460 7.445 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.684 -0.744 6.528 1.00 0.00 H new ATOM 309 N GLN A 24 -8.973 -1.181 4.081 1.00 0.00 N ATOM 310 CA GLN A 24 -9.414 -0.250 3.049 1.00 0.00 C ATOM 311 C GLN A 24 -8.235 0.224 2.205 1.00 0.00 C ATOM 312 O GLN A 24 -7.078 0.063 2.591 1.00 0.00 O ATOM 313 CB GLN A 24 -10.119 0.951 3.682 1.00 0.00 C ATOM 314 CG GLN A 24 -11.122 1.624 2.759 1.00 0.00 C ATOM 315 CD GLN A 24 -11.985 2.642 3.478 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.197 2.468 3.603 1.00 0.00 O ATOM 317 NE2 GLN A 24 -11.363 3.713 3.956 1.00 0.00 N ATOM 0 H GLN A 24 -8.132 -0.890 4.580 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.116 -0.773 2.400 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.632 0.625 4.587 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.370 1.682 3.986 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.588 2.116 1.945 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.761 0.865 2.308 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.356 3.817 3.830 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.892 4.432 4.450 1.00 0.00 H new ATOM 326 N ASN A 25 -8.538 0.809 1.050 1.00 0.00 N ATOM 327 CA ASN A 25 -7.503 1.306 0.151 1.00 0.00 C ATOM 328 C ASN A 25 -6.848 2.562 0.717 1.00 0.00 C ATOM 329 O ASN A 25 -5.623 2.661 0.780 1.00 0.00 O ATOM 330 CB ASN A 25 -8.096 1.603 -1.228 1.00 0.00 C ATOM 331 CG ASN A 25 -7.028 1.851 -2.275 1.00 0.00 C ATOM 332 OD1 ASN A 25 -5.834 1.831 -1.977 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.455 2.087 -3.511 1.00 0.00 N ATOM 0 H ASN A 25 -9.491 0.950 0.715 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.740 0.533 0.052 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.720 0.765 -1.540 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.745 2.476 -1.161 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.783 2.261 -4.258 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.455 2.094 -3.713 1.00 0.00 H new ATOM 340 N SER A 26 -7.673 3.520 1.127 1.00 0.00 N ATOM 341 CA SER A 26 -7.175 4.772 1.685 1.00 0.00 C ATOM 342 C SER A 26 -6.034 4.514 2.664 1.00 0.00 C ATOM 343 O SER A 26 -4.971 5.129 2.573 1.00 0.00 O ATOM 344 CB SER A 26 -8.304 5.527 2.388 1.00 0.00 C ATOM 345 OG SER A 26 -9.203 6.091 1.449 1.00 0.00 O ATOM 0 H SER A 26 -8.690 3.453 1.083 1.00 0.00 H new ATOM 0 HA SER A 26 -6.796 5.381 0.864 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.843 4.848 3.049 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.884 6.315 3.013 1.00 0.00 H new ATOM 0 HG SER A 26 -9.916 6.567 1.924 1.00 0.00 H new ATOM 351 N HIS A 27 -6.262 3.599 3.601 1.00 0.00 N ATOM 352 CA HIS A 27 -5.253 3.258 4.598 1.00 0.00 C ATOM 353 C HIS A 27 -3.957 2.811 3.929 1.00 0.00 C ATOM 354 O HIS A 27 -2.877 3.313 4.245 1.00 0.00 O ATOM 355 CB HIS A 27 -5.770 2.155 5.521 1.00 0.00 C ATOM 356 CG HIS A 27 -6.566 2.669 6.681 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.813 1.923 7.815 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.171 3.863 6.880 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.537 2.635 8.659 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.767 3.817 8.116 1.00 0.00 N ATOM 0 H HIS A 27 -7.136 3.081 3.691 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.047 4.150 5.190 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.388 1.469 4.942 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.923 1.581 5.898 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.183 4.697 6.194 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.882 2.307 9.628 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.301 4.573 8.545 1.00 0.00 H new ATOM 368 N LEU A 28 -4.070 1.865 3.003 1.00 0.00 N ATOM 369 CA LEU A 28 -2.907 1.350 2.289 1.00 0.00 C ATOM 370 C LEU A 28 -2.054 2.490 1.744 1.00 0.00 C ATOM 371 O LEU A 28 -0.845 2.540 1.974 1.00 0.00 O ATOM 372 CB LEU A 28 -3.351 0.437 1.144 1.00 0.00 C ATOM 373 CG LEU A 28 -2.275 0.075 0.119 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.193 -0.779 0.761 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.892 -0.647 -1.070 1.00 0.00 C ATOM 0 H LEU A 28 -4.955 1.439 2.729 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.305 0.775 2.992 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.742 -0.486 1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.176 0.920 0.620 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.817 0.997 -0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.436 -1.027 0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.731 -0.226 1.579 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.636 -1.697 1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.112 -0.897 -1.789 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.377 -1.561 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.630 -0.001 -1.545 1.00 0.00 H new ATOM 387 N VAL A 29 -2.690 3.406 1.021 1.00 0.00 N ATOM 388 CA VAL A 29 -1.990 4.549 0.446 1.00 0.00 C ATOM 389 C VAL A 29 -1.173 5.282 1.504 1.00 0.00 C ATOM 390 O VAL A 29 0.012 5.553 1.310 1.00 0.00 O ATOM 391 CB VAL A 29 -2.973 5.539 -0.206 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.228 6.743 -0.762 1.00 0.00 C ATOM 393 CG2 VAL A 29 -3.778 4.850 -1.297 1.00 0.00 C ATOM 0 H VAL A 29 -3.689 3.379 0.819 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.320 4.158 -0.319 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.666 5.891 0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.939 7.432 -1.219 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.700 7.249 0.046 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.510 6.412 -1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.467 5.565 -1.747 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.102 4.468 -2.062 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.343 4.023 -0.866 1.00 0.00 H new ATOM 403 N ARG A 30 -1.815 5.601 2.623 1.00 0.00 N ATOM 404 CA ARG A 30 -1.148 6.304 3.713 1.00 0.00 C ATOM 405 C ARG A 30 0.145 5.596 4.106 1.00 0.00 C ATOM 406 O ARG A 30 1.186 6.231 4.276 1.00 0.00 O ATOM 407 CB ARG A 30 -2.075 6.406 4.925 1.00 0.00 C ATOM 408 CG ARG A 30 -3.399 7.089 4.624 1.00 0.00 C ATOM 409 CD ARG A 30 -3.206 8.564 4.311 1.00 0.00 C ATOM 410 NE ARG A 30 -2.687 9.304 5.459 1.00 0.00 N ATOM 411 CZ ARG A 30 -2.720 10.628 5.555 1.00 0.00 C ATOM 412 NH1 ARG A 30 -3.245 11.355 4.578 1.00 0.00 N ATOM 413 NH2 ARG A 30 -2.227 11.229 6.631 1.00 0.00 N ATOM 0 H ARG A 30 -2.796 5.384 2.799 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.901 7.308 3.367 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.271 5.404 5.307 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.565 6.954 5.717 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.880 6.596 3.779 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.068 6.982 5.478 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.519 8.670 3.471 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.157 8.996 4.001 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.277 8.775 6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.625 10.897 3.749 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.269 12.372 4.655 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.822 10.674 7.385 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.253 12.246 6.704 1.00 0.00 H new ATOM 427 N HIS A 31 0.071 4.276 4.249 1.00 0.00 N ATOM 428 CA HIS A 31 1.236 3.481 4.622 1.00 0.00 C ATOM 429 C HIS A 31 2.393 3.727 3.658 1.00 0.00 C ATOM 430 O HIS A 31 3.509 4.032 4.078 1.00 0.00 O ATOM 431 CB HIS A 31 0.880 1.995 4.641 1.00 0.00 C ATOM 432 CG HIS A 31 2.062 1.094 4.451 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.955 0.801 5.459 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.493 0.418 3.360 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.886 -0.015 4.997 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.628 -0.263 3.725 1.00 0.00 N ATOM 0 H HIS A 31 -0.783 3.735 4.112 1.00 0.00 H new ATOM 0 HA HIS A 31 1.548 3.785 5.621 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.401 1.757 5.590 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.151 1.794 3.856 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.905 1.158 6.413 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.030 0.415 2.384 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.716 -0.412 5.563 1.00 0.00 H new ATOM 444 N ARG A 32 2.118 3.593 2.365 1.00 0.00 N ATOM 445 CA ARG A 32 3.136 3.798 1.342 1.00 0.00 C ATOM 446 C ARG A 32 3.999 5.013 1.670 1.00 0.00 C ATOM 447 O ARG A 32 5.145 5.110 1.232 1.00 0.00 O ATOM 448 CB ARG A 32 2.483 3.979 -0.030 1.00 0.00 C ATOM 449 CG ARG A 32 2.287 2.677 -0.788 1.00 0.00 C ATOM 450 CD ARG A 32 1.201 2.805 -1.845 1.00 0.00 C ATOM 451 NE ARG A 32 1.731 3.292 -3.116 1.00 0.00 N ATOM 452 CZ ARG A 32 1.898 4.579 -3.398 1.00 0.00 C ATOM 453 NH1 ARG A 32 1.579 5.504 -2.503 1.00 0.00 N ATOM 454 NH2 ARG A 32 2.385 4.944 -4.577 1.00 0.00 N ATOM 0 H ARG A 32 1.199 3.343 2.001 1.00 0.00 H new ATOM 0 HA ARG A 32 3.775 2.915 1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.515 4.464 0.099 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.098 4.650 -0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.225 2.386 -1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.024 1.884 -0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.727 1.835 -1.997 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.427 3.486 -1.490 1.00 0.00 H new ATOM 0 HE ARG A 32 1.987 2.606 -3.826 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.204 5.228 -1.595 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.708 6.492 -2.722 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.632 4.236 -5.268 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.513 5.933 -4.792 1.00 0.00 H new ATOM 468 N GLY A 33 3.440 5.938 2.444 1.00 0.00 N ATOM 469 CA GLY A 33 4.172 7.134 2.818 1.00 0.00 C ATOM 470 C GLY A 33 5.569 6.826 3.320 1.00 0.00 C ATOM 471 O GLY A 33 6.504 7.591 3.082 1.00 0.00 O ATOM 0 H GLY A 33 2.493 5.880 2.819 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.237 7.800 1.958 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.620 7.667 3.593 1.00 0.00 H new ATOM 475 N ILE A 34 5.710 5.705 4.019 1.00 0.00 N ATOM 476 CA ILE A 34 7.003 5.299 4.556 1.00 0.00 C ATOM 477 C ILE A 34 7.971 4.925 3.438 1.00 0.00 C ATOM 478 O ILE A 34 9.186 5.060 3.584 1.00 0.00 O ATOM 479 CB ILE A 34 6.862 4.104 5.518 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.393 2.862 4.759 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.894 4.441 6.643 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.721 1.564 5.462 1.00 0.00 C ATOM 0 H ILE A 34 4.946 5.062 4.227 1.00 0.00 H new ATOM 0 HA ILE A 34 7.399 6.153 5.105 1.00 0.00 H new ATOM 0 HB ILE A 34 7.838 3.892 5.955 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.315 2.923 4.610 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.851 2.856 3.770 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.805 3.587 7.314 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.267 5.302 7.198 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.916 4.676 6.223 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.359 0.726 4.866 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.801 1.481 5.587 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.240 1.548 6.440 1.00 0.00 H new ATOM 494 N HIS A 35 7.423 4.456 2.321 1.00 0.00 N ATOM 495 CA HIS A 35 8.238 4.065 1.176 1.00 0.00 C ATOM 496 C HIS A 35 8.497 5.258 0.261 1.00 0.00 C ATOM 497 O HIS A 35 9.621 5.472 -0.195 1.00 0.00 O ATOM 498 CB HIS A 35 7.551 2.946 0.393 1.00 0.00 C ATOM 499 CG HIS A 35 7.338 1.698 1.193 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.357 0.823 1.508 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.216 1.180 1.745 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.870 -0.179 2.217 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.573 0.014 2.375 1.00 0.00 N ATOM 0 H HIS A 35 6.419 4.338 2.185 1.00 0.00 H new ATOM 0 HA HIS A 35 9.195 3.702 1.550 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.587 3.305 0.032 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.151 2.707 -0.485 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.334 0.933 1.236 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.224 1.605 1.698 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.436 -1.014 2.602 1.00 0.00 H new