USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 204 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 100:sc= -0.348 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.924 USER MOD Set 1.3: A 22 TYR OH : rot -178:sc= 0.574 USER MOD Set 1.4: A 31 HIS : no HD1:sc= 0.767 K(o=1.5,f=-5.7!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.39 X(o=1.5,f=1.5) USER MOD Single : A 11 LYS NZ :NH3+ 140:sc= -0.259 (180deg=-0.78) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.623 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.068 F(o=-2.4!,f=-0.068) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -3.71! C(o=-3.7!,f=-6.2!) USER MOD Single : A 30 MET CE :methyl 154:sc= -0.197 (180deg=-0.877) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.613 F(o=-2.1,f=-0.61) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.195 -8.051 -1.389 1.00 0.00 N ATOM 103 CA LYS A 11 -7.239 -6.722 -0.791 1.00 0.00 C ATOM 104 C LYS A 11 -7.599 -5.668 -1.832 1.00 0.00 C ATOM 105 O LYS A 11 -7.193 -5.742 -2.992 1.00 0.00 O ATOM 106 CB LYS A 11 -5.890 -6.383 -0.152 1.00 0.00 C ATOM 107 CG LYS A 11 -4.824 -5.984 -1.158 1.00 0.00 C ATOM 108 CD LYS A 11 -4.288 -7.191 -1.911 1.00 0.00 C ATOM 109 CE LYS A 11 -3.361 -8.025 -1.039 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.075 -7.325 -0.769 1.00 0.00 N ATOM 0 HA LYS A 11 -8.010 -6.723 -0.020 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.029 -5.569 0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.539 -7.245 0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.241 -5.268 -1.866 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.005 -5.483 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.120 -7.807 -2.253 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.752 -6.858 -2.800 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.857 -8.251 -0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.160 -8.977 -1.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.793 -7.486 0.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.339 -7.694 -1.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.194 -6.305 -0.933 1.00 0.00 H new ATOM 124 N PRO A 12 -8.379 -4.661 -1.412 1.00 0.00 N ATOM 125 CA PRO A 12 -8.809 -3.571 -2.293 1.00 0.00 C ATOM 126 C PRO A 12 -7.658 -2.648 -2.678 1.00 0.00 C ATOM 127 O PRO A 12 -7.446 -2.363 -3.857 1.00 0.00 O ATOM 128 CB PRO A 12 -9.839 -2.817 -1.448 1.00 0.00 C ATOM 129 CG PRO A 12 -9.461 -3.113 -0.037 1.00 0.00 C ATOM 130 CD PRO A 12 -8.900 -4.508 -0.043 1.00 0.00 C ATOM 0 HA PRO A 12 -9.203 -3.943 -3.239 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.809 -1.746 -1.650 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.853 -3.154 -1.665 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.724 -2.398 0.328 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.327 -3.043 0.622 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.113 -4.628 0.702 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.666 -5.250 0.180 1.00 0.00 H new ATOM 138 N TYR A 13 -6.917 -2.185 -1.678 1.00 0.00 N ATOM 139 CA TYR A 13 -5.788 -1.293 -1.913 1.00 0.00 C ATOM 140 C TYR A 13 -4.468 -2.056 -1.849 1.00 0.00 C ATOM 141 O TYR A 13 -4.446 -3.264 -1.613 1.00 0.00 O ATOM 142 CB TYR A 13 -5.785 -0.159 -0.886 1.00 0.00 C ATOM 143 CG TYR A 13 -7.145 0.464 -0.667 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.702 1.314 -1.615 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.874 0.202 0.486 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.944 1.886 -1.420 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.117 0.769 0.690 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.648 1.610 -0.266 1.00 0.00 C ATOM 149 OH TYR A 13 -10.886 2.177 -0.068 1.00 0.00 O ATOM 0 H TYR A 13 -7.078 -2.413 -0.697 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.894 -0.870 -2.912 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.413 -0.542 0.064 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.089 0.614 -1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.154 1.531 -2.520 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.462 -0.457 1.236 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.362 2.545 -2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.670 0.555 1.593 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.248 1.880 0.793 1.00 0.00 H new ATOM 159 N LYS A 14 -3.368 -1.341 -2.060 1.00 0.00 N ATOM 160 CA LYS A 14 -2.043 -1.947 -2.025 1.00 0.00 C ATOM 161 C LYS A 14 -0.962 -0.882 -1.866 1.00 0.00 C ATOM 162 O LYS A 14 -1.126 0.255 -2.309 1.00 0.00 O ATOM 163 CB LYS A 14 -1.795 -2.754 -3.301 1.00 0.00 C ATOM 164 CG LYS A 14 -0.496 -3.542 -3.280 1.00 0.00 C ATOM 165 CD LYS A 14 -0.134 -4.057 -4.663 1.00 0.00 C ATOM 166 CE LYS A 14 1.249 -4.689 -4.677 1.00 0.00 C ATOM 167 NZ LYS A 14 1.481 -5.487 -5.913 1.00 0.00 N ATOM 0 H LYS A 14 -3.368 -0.340 -2.257 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.999 -2.616 -1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.626 -3.443 -3.452 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.785 -2.075 -4.154 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.308 -2.910 -2.904 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.590 -4.381 -2.591 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.874 -4.790 -4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.167 -3.236 -5.379 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.006 -3.908 -4.601 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.364 -5.331 -3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.434 -5.901 -5.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.774 -6.248 -5.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.396 -4.870 -6.746 1.00 0.00 H new ATOM 181 N CYS A 15 0.144 -1.258 -1.232 1.00 0.00 N ATOM 182 CA CYS A 15 1.253 -0.337 -1.016 1.00 0.00 C ATOM 183 C CYS A 15 2.376 -0.593 -2.017 1.00 0.00 C ATOM 184 O CYS A 15 2.925 -1.692 -2.080 1.00 0.00 O ATOM 185 CB CYS A 15 1.786 -0.474 0.412 1.00 0.00 C ATOM 186 SG CYS A 15 3.089 0.726 0.837 1.00 0.00 S ATOM 0 H CYS A 15 0.296 -2.195 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 15 0.884 0.678 -1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.957 -0.357 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.177 -1.482 0.547 1.00 0.00 H new ATOM 0 HG CYS A 15 2.572 1.704 1.520 1.00 0.00 H new ATOM 191 N GLU A 16 2.711 0.431 -2.796 1.00 0.00 N ATOM 192 CA GLU A 16 3.768 0.316 -3.794 1.00 0.00 C ATOM 193 C GLU A 16 5.082 0.879 -3.261 1.00 0.00 C ATOM 194 O GLU A 16 5.843 1.511 -3.994 1.00 0.00 O ATOM 195 CB GLU A 16 3.370 1.049 -5.077 1.00 0.00 C ATOM 196 CG GLU A 16 2.485 0.226 -5.998 1.00 0.00 C ATOM 197 CD GLU A 16 3.277 -0.731 -6.868 1.00 0.00 C ATOM 198 OE1 GLU A 16 4.336 -1.210 -6.411 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.838 -1.001 -8.005 1.00 0.00 O ATOM 0 H GLU A 16 2.266 1.348 -2.755 1.00 0.00 H new ATOM 0 HA GLU A 16 3.909 -0.742 -4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.849 1.969 -4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.273 1.337 -5.616 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.771 -0.340 -5.399 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.907 0.896 -6.635 1.00 0.00 H new ATOM 206 N LYS A 17 5.343 0.644 -1.980 1.00 0.00 N ATOM 207 CA LYS A 17 6.565 1.125 -1.346 1.00 0.00 C ATOM 208 C LYS A 17 7.313 -0.018 -0.667 1.00 0.00 C ATOM 209 O LYS A 17 8.520 -0.177 -0.847 1.00 0.00 O ATOM 210 CB LYS A 17 6.238 2.215 -0.322 1.00 0.00 C ATOM 211 CG LYS A 17 5.763 3.515 -0.948 1.00 0.00 C ATOM 212 CD LYS A 17 6.931 4.410 -1.327 1.00 0.00 C ATOM 213 CE LYS A 17 6.515 5.872 -1.392 1.00 0.00 C ATOM 214 NZ LYS A 17 5.609 6.139 -2.544 1.00 0.00 N ATOM 0 H LYS A 17 4.724 0.123 -1.359 1.00 0.00 H new ATOM 0 HA LYS A 17 7.206 1.544 -2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.469 1.846 0.356 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.125 2.414 0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.168 3.297 -1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.113 4.040 -0.249 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.733 4.291 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.329 4.101 -2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.014 6.149 -0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.403 6.499 -1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.348 7.146 -2.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.095 5.899 -3.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.750 5.559 -2.452 1.00 0.00 H new ATOM 228 N CYS A 18 6.587 -0.812 0.113 1.00 0.00 N ATOM 229 CA CYS A 18 7.180 -1.941 0.818 1.00 0.00 C ATOM 230 C CYS A 18 6.650 -3.264 0.272 1.00 0.00 C ATOM 231 O CYS A 18 7.419 -4.178 -0.025 1.00 0.00 O ATOM 232 CB CYS A 18 6.889 -1.844 2.317 1.00 0.00 C ATOM 233 SG CYS A 18 5.120 -1.688 2.722 1.00 0.00 S ATOM 0 H CYS A 18 5.587 -0.694 0.273 1.00 0.00 H new ATOM 0 HA CYS A 18 8.258 -1.908 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.287 -2.730 2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.421 -0.985 2.725 1.00 0.00 H new ATOM 0 HG CYS A 18 4.586 -0.760 1.984 1.00 0.00 H new ATOM 238 N GLY A 19 5.331 -3.358 0.141 1.00 0.00 N ATOM 239 CA GLY A 19 4.720 -4.571 -0.370 1.00 0.00 C ATOM 240 C GLY A 19 3.754 -5.195 0.618 1.00 0.00 C ATOM 241 O GLY A 19 3.875 -6.372 0.956 1.00 0.00 O ATOM 0 H GLY A 19 4.674 -2.615 0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.192 -4.346 -1.297 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.500 -5.292 -0.615 1.00 0.00 H new ATOM 245 N LYS A 20 2.794 -4.403 1.084 1.00 0.00 N ATOM 246 CA LYS A 20 1.803 -4.883 2.040 1.00 0.00 C ATOM 247 C LYS A 20 0.389 -4.681 1.506 1.00 0.00 C ATOM 248 O LYS A 20 0.195 -4.087 0.446 1.00 0.00 O ATOM 249 CB LYS A 20 1.963 -4.159 3.378 1.00 0.00 C ATOM 250 CG LYS A 20 3.048 -4.748 4.263 1.00 0.00 C ATOM 251 CD LYS A 20 2.593 -6.043 4.914 1.00 0.00 C ATOM 252 CE LYS A 20 1.671 -5.781 6.095 1.00 0.00 C ATOM 253 NZ LYS A 20 1.259 -7.043 6.768 1.00 0.00 N ATOM 0 H LYS A 20 2.681 -3.426 0.815 1.00 0.00 H new ATOM 0 HA LYS A 20 1.966 -5.950 2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.190 -3.110 3.189 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.014 -4.188 3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.943 -4.933 3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.321 -4.028 5.034 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.077 -6.659 4.178 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.463 -6.608 5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.176 -5.135 6.813 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.785 -5.246 5.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.632 -6.821 7.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.755 -7.649 6.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.102 -7.541 7.118 1.00 0.00 H new ATOM 267 N GLY A 21 -0.596 -5.178 2.248 1.00 0.00 N ATOM 268 CA GLY A 21 -1.980 -5.040 1.832 1.00 0.00 C ATOM 269 C GLY A 21 -2.842 -4.388 2.895 1.00 0.00 C ATOM 270 O GLY A 21 -2.558 -4.497 4.088 1.00 0.00 O ATOM 0 H GLY A 21 -0.461 -5.673 3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.024 -4.447 0.918 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.384 -6.024 1.593 1.00 0.00 H new ATOM 274 N TYR A 22 -3.896 -3.706 2.463 1.00 0.00 N ATOM 275 CA TYR A 22 -4.800 -3.030 3.386 1.00 0.00 C ATOM 276 C TYR A 22 -6.242 -3.109 2.893 1.00 0.00 C ATOM 277 O TYR A 22 -6.494 -3.235 1.696 1.00 0.00 O ATOM 278 CB TYR A 22 -4.388 -1.567 3.556 1.00 0.00 C ATOM 279 CG TYR A 22 -3.280 -1.363 4.565 1.00 0.00 C ATOM 280 CD1 TYR A 22 -3.519 -1.501 5.926 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.994 -1.033 4.156 1.00 0.00 C ATOM 282 CE1 TYR A 22 -2.510 -1.316 6.852 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.978 -0.847 5.074 1.00 0.00 C ATOM 284 CZ TYR A 22 -1.242 -0.989 6.420 1.00 0.00 C ATOM 285 OH TYR A 22 -0.233 -0.803 7.338 1.00 0.00 O ATOM 0 H TYR A 22 -4.146 -3.606 1.479 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.737 -3.534 4.351 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.066 -1.174 2.591 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.258 -0.986 3.862 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.511 -1.757 6.267 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.785 -0.920 3.103 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.713 -1.427 7.907 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.017 -0.592 4.739 1.00 0.00 H new ATOM 0 HH TYR A 22 0.590 -0.547 6.872 1.00 0.00 H new ATOM 295 N ASN A 23 -7.185 -3.035 3.827 1.00 0.00 N ATOM 296 CA ASN A 23 -8.602 -3.098 3.489 1.00 0.00 C ATOM 297 C ASN A 23 -9.301 -1.785 3.827 1.00 0.00 C ATOM 298 O ASN A 23 -10.467 -1.774 4.220 1.00 0.00 O ATOM 299 CB ASN A 23 -9.274 -4.253 4.235 1.00 0.00 C ATOM 300 CG ASN A 23 -8.680 -5.600 3.871 1.00 0.00 C ATOM 301 OD1 ASN A 23 -8.879 -6.017 2.626 1.00 0.00 O flip ATOM 302 ND2 ASN A 23 -8.049 -6.257 4.699 1.00 0.00 N flip ATOM 0 H ASN A 23 -6.993 -2.931 4.823 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.687 -3.268 2.416 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.176 -4.094 5.309 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.340 -4.256 4.009 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.921 -5.897 5.645 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.654 -7.161 4.439 1.00 0.00 H new ATOM 309 N SER A 24 -8.580 -0.680 3.670 1.00 0.00 N ATOM 310 CA SER A 24 -9.129 0.639 3.961 1.00 0.00 C ATOM 311 C SER A 24 -8.273 1.735 3.333 1.00 0.00 C ATOM 312 O SER A 24 -7.046 1.717 3.437 1.00 0.00 O ATOM 313 CB SER A 24 -9.224 0.854 5.473 1.00 0.00 C ATOM 314 OG SER A 24 -10.274 1.748 5.796 1.00 0.00 O ATOM 0 H SER A 24 -7.614 -0.672 3.343 1.00 0.00 H new ATOM 0 HA SER A 24 -10.129 0.691 3.530 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.390 -0.102 5.970 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.279 1.247 5.848 1.00 0.00 H new ATOM 0 HG SER A 24 -10.315 1.867 6.768 1.00 0.00 H new ATOM 320 N LYS A 25 -8.929 2.689 2.681 1.00 0.00 N ATOM 321 CA LYS A 25 -8.231 3.795 2.037 1.00 0.00 C ATOM 322 C LYS A 25 -7.525 4.668 3.069 1.00 0.00 C ATOM 323 O LYS A 25 -6.513 5.304 2.771 1.00 0.00 O ATOM 324 CB LYS A 25 -9.213 4.641 1.224 1.00 0.00 C ATOM 325 CG LYS A 25 -10.279 5.316 2.069 1.00 0.00 C ATOM 326 CD LYS A 25 -10.978 6.426 1.304 1.00 0.00 C ATOM 327 CE LYS A 25 -11.487 7.513 2.238 1.00 0.00 C ATOM 328 NZ LYS A 25 -12.677 7.066 3.013 1.00 0.00 N ATOM 0 H LYS A 25 -9.944 2.718 2.585 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.480 3.376 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.657 5.403 0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.697 4.007 0.481 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.013 4.576 2.390 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.824 5.725 2.971 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.288 6.860 0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.812 6.010 0.739 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.693 7.801 2.926 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.743 8.399 1.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.993 7.835 3.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.444 6.815 2.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.426 6.235 3.586 1.00 0.00 H new ATOM 342 N PHE A 26 -8.063 4.694 4.284 1.00 0.00 N ATOM 343 CA PHE A 26 -7.484 5.489 5.360 1.00 0.00 C ATOM 344 C PHE A 26 -6.192 4.857 5.868 1.00 0.00 C ATOM 345 O PHE A 26 -5.154 5.513 5.939 1.00 0.00 O ATOM 346 CB PHE A 26 -8.482 5.631 6.511 1.00 0.00 C ATOM 347 CG PHE A 26 -7.831 5.860 7.845 1.00 0.00 C ATOM 348 CD1 PHE A 26 -6.898 6.871 8.010 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.151 5.065 8.933 1.00 0.00 C ATOM 350 CE1 PHE A 26 -6.296 7.084 9.236 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.553 5.273 10.162 1.00 0.00 C ATOM 352 CZ PHE A 26 -6.625 6.284 10.314 1.00 0.00 C ATOM 0 H PHE A 26 -8.899 4.173 4.548 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.253 6.478 4.964 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.155 6.461 6.297 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.094 4.730 6.564 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.638 7.500 7.171 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.876 4.273 8.820 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.569 7.875 9.351 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -7.811 4.645 11.002 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.157 6.449 11.273 1.00 0.00 H new ATOM 362 N ASN A 27 -6.264 3.578 6.222 1.00 0.00 N ATOM 363 CA ASN A 27 -5.101 2.856 6.725 1.00 0.00 C ATOM 364 C ASN A 27 -3.927 2.977 5.759 1.00 0.00 C ATOM 365 O ASN A 27 -2.800 3.264 6.166 1.00 0.00 O ATOM 366 CB ASN A 27 -5.445 1.382 6.946 1.00 0.00 C ATOM 367 CG ASN A 27 -4.598 0.747 8.032 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.372 0.858 8.023 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.251 0.076 8.974 1.00 0.00 N ATOM 0 H ASN A 27 -7.116 3.020 6.170 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.812 3.301 7.677 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.498 1.294 7.212 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.305 0.835 6.013 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.735 -0.374 9.730 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.268 0.010 8.941 1.00 0.00 H new ATOM 376 N LEU A 28 -4.197 2.756 4.477 1.00 0.00 N ATOM 377 CA LEU A 28 -3.164 2.840 3.451 1.00 0.00 C ATOM 378 C LEU A 28 -2.456 4.190 3.501 1.00 0.00 C ATOM 379 O LEU A 28 -1.258 4.284 3.234 1.00 0.00 O ATOM 380 CB LEU A 28 -3.774 2.622 2.065 1.00 0.00 C ATOM 381 CG LEU A 28 -2.836 2.839 0.877 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.935 1.630 0.680 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.634 3.123 -0.387 1.00 0.00 C ATOM 0 H LEU A 28 -5.123 2.517 4.123 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.430 2.058 3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.160 1.604 2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.627 3.292 1.956 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.207 3.704 1.088 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.275 1.803 -0.170 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.337 1.472 1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.546 0.748 0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.950 3.275 -1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.288 2.278 -0.602 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.236 4.020 -0.243 1.00 0.00 H new ATOM 395 N ASP A 29 -3.204 5.232 3.846 1.00 0.00 N ATOM 396 CA ASP A 29 -2.648 6.577 3.934 1.00 0.00 C ATOM 397 C ASP A 29 -1.702 6.697 5.124 1.00 0.00 C ATOM 398 O ASP A 29 -0.530 7.037 4.966 1.00 0.00 O ATOM 399 CB ASP A 29 -3.770 7.609 4.053 1.00 0.00 C ATOM 400 CG ASP A 29 -3.244 9.017 4.253 1.00 0.00 C ATOM 401 OD1 ASP A 29 -2.666 9.288 5.327 1.00 0.00 O ATOM 402 OD2 ASP A 29 -3.408 9.847 3.335 1.00 0.00 O ATOM 0 H ASP A 29 -4.197 5.171 4.069 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.083 6.770 3.022 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.385 7.578 3.153 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.416 7.344 4.890 1.00 0.00 H new ATOM 407 N MET A 30 -2.219 6.415 6.316 1.00 0.00 N ATOM 408 CA MET A 30 -1.420 6.491 7.533 1.00 0.00 C ATOM 409 C MET A 30 -0.174 5.619 7.420 1.00 0.00 C ATOM 410 O MET A 30 0.868 5.931 7.998 1.00 0.00 O ATOM 411 CB MET A 30 -2.251 6.059 8.742 1.00 0.00 C ATOM 412 CG MET A 30 -2.168 4.570 9.037 1.00 0.00 C ATOM 413 SD MET A 30 -0.819 4.159 10.161 1.00 0.00 S ATOM 414 CE MET A 30 -1.381 4.949 11.667 1.00 0.00 C ATOM 0 H MET A 30 -3.188 6.132 6.464 1.00 0.00 H new ATOM 0 HA MET A 30 -1.107 7.526 7.668 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.917 6.614 9.619 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.293 6.330 8.571 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.111 4.236 9.470 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.036 4.025 8.102 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.950 4.439 12.528 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.067 5.993 11.669 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.468 4.897 11.721 1.00 0.00 H new ATOM 424 N HIS A 31 -0.287 4.526 6.674 1.00 0.00 N ATOM 425 CA HIS A 31 0.831 3.609 6.485 1.00 0.00 C ATOM 426 C HIS A 31 1.920 4.248 5.629 1.00 0.00 C ATOM 427 O HIS A 31 3.084 4.296 6.024 1.00 0.00 O ATOM 428 CB HIS A 31 0.351 2.311 5.835 1.00 0.00 C ATOM 429 CG HIS A 31 1.462 1.373 5.476 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.218 0.708 6.418 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.943 0.990 4.270 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.117 -0.043 5.807 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.971 0.110 4.503 1.00 0.00 N ATOM 0 H HIS A 31 -1.142 4.253 6.190 1.00 0.00 H new ATOM 0 HA HIS A 31 1.251 3.382 7.465 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.334 1.806 6.516 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.214 2.553 4.935 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.585 1.316 3.305 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.847 -0.675 6.291 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.531 -0.351 3.786 1.00 0.00 H new ATOM 441 N GLN A 32 1.532 4.737 4.455 1.00 0.00 N ATOM 442 CA GLN A 32 2.476 5.372 3.543 1.00 0.00 C ATOM 443 C GLN A 32 3.451 6.265 4.304 1.00 0.00 C ATOM 444 O GLN A 32 4.661 6.211 4.083 1.00 0.00 O ATOM 445 CB GLN A 32 1.728 6.194 2.492 1.00 0.00 C ATOM 446 CG GLN A 32 1.121 5.352 1.381 1.00 0.00 C ATOM 447 CD GLN A 32 0.055 6.096 0.601 1.00 0.00 C ATOM 448 OE1 GLN A 32 -1.194 5.967 1.033 1.00 0.00 O flip ATOM 449 NE2 GLN A 32 0.350 6.779 -0.380 1.00 0.00 N flip ATOM 0 H GLN A 32 0.571 4.706 4.114 1.00 0.00 H new ATOM 0 HA GLN A 32 3.044 4.587 3.044 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.936 6.760 2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.414 6.919 2.054 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.910 5.034 0.699 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.688 4.449 1.810 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.323 6.851 -0.678 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.379 7.273 -0.895 1.00 0.00 H new ATOM 458 N LYS A 33 2.917 7.087 5.200 1.00 0.00 N ATOM 459 CA LYS A 33 3.739 7.992 5.995 1.00 0.00 C ATOM 460 C LYS A 33 4.949 7.264 6.570 1.00 0.00 C ATOM 461 O LYS A 33 6.052 7.810 6.615 1.00 0.00 O ATOM 462 CB LYS A 33 2.912 8.603 7.129 1.00 0.00 C ATOM 463 CG LYS A 33 1.737 9.435 6.644 1.00 0.00 C ATOM 464 CD LYS A 33 0.750 9.712 7.765 1.00 0.00 C ATOM 465 CE LYS A 33 1.241 10.824 8.679 1.00 0.00 C ATOM 466 NZ LYS A 33 0.131 11.426 9.468 1.00 0.00 N ATOM 0 H LYS A 33 1.917 7.145 5.394 1.00 0.00 H new ATOM 0 HA LYS A 33 4.093 8.789 5.342 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.540 7.802 7.769 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.560 9.228 7.744 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.101 10.378 6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.230 8.913 5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.215 9.988 7.341 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.595 8.804 8.347 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.996 10.429 9.358 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.723 11.598 8.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.508 12.180 10.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.578 11.826 8.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.313 10.693 10.057 1.00 0.00 H new ATOM 480 N VAL A 34 4.737 6.027 7.009 1.00 0.00 N ATOM 481 CA VAL A 34 5.811 5.223 7.579 1.00 0.00 C ATOM 482 C VAL A 34 7.093 5.362 6.766 1.00 0.00 C ATOM 483 O VAL A 34 8.182 5.507 7.322 1.00 0.00 O ATOM 484 CB VAL A 34 5.421 3.735 7.651 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.570 2.907 8.206 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.167 3.553 8.493 1.00 0.00 C ATOM 0 H VAL A 34 3.831 5.560 6.981 1.00 0.00 H new ATOM 0 HA VAL A 34 5.983 5.595 8.589 1.00 0.00 H new ATOM 0 HB VAL A 34 5.207 3.385 6.641 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.275 1.859 8.249 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.441 3.013 7.559 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.819 3.256 9.208 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.906 2.495 8.533 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.350 3.920 9.503 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.345 4.113 8.047 1.00 0.00 H new ATOM 496 N HIS A 35 6.956 5.317 5.444 1.00 0.00 N ATOM 497 CA HIS A 35 8.104 5.440 4.552 1.00 0.00 C ATOM 498 C HIS A 35 8.481 6.904 4.351 1.00 0.00 C ATOM 499 O HIS A 35 8.782 7.332 3.236 1.00 0.00 O ATOM 500 CB HIS A 35 7.799 4.789 3.203 1.00 0.00 C ATOM 501 CG HIS A 35 6.990 3.534 3.312 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.514 2.336 3.752 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.686 3.294 3.037 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.568 1.414 3.741 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.449 1.970 3.312 1.00 0.00 N ATOM 0 H HIS A 35 6.062 5.196 4.967 1.00 0.00 H new ATOM 0 HA HIS A 35 8.948 4.926 5.012 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.264 5.503 2.577 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.738 4.563 2.697 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.966 4.011 2.670 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.689 0.381 4.033 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.554 1.493 3.203 1.00 0.00 H new