USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 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 15 CYS SG : rot 140:sc= -0.101 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.242 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.486 K(o=-4.9,f=-5.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.55! C(o=-4.9!,f=-5.2!) USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.29) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0832 (180deg=-0.769) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 20 LYS NZ :NH3+ -122:sc= 0.469 (180deg=-0.605) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 25 ASN : amide:sc= -0.308 K(o=-0.31,f=-2.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 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=-0.00121 K(o=-0.0012,f=-1) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.307 -8.082 1.244 1.00 0.00 N ATOM 103 CA LYS A 11 -5.927 -6.785 1.004 1.00 0.00 C ATOM 104 C LYS A 11 -5.203 -6.033 -0.109 1.00 0.00 C ATOM 105 O LYS A 11 -4.004 -6.207 -0.330 1.00 0.00 O ATOM 106 CB LYS A 11 -5.921 -5.949 2.286 1.00 0.00 C ATOM 107 CG LYS A 11 -6.475 -6.684 3.494 1.00 0.00 C ATOM 108 CD LYS A 11 -7.993 -6.634 3.530 1.00 0.00 C ATOM 109 CE LYS A 11 -8.547 -7.402 4.720 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.990 -7.109 4.947 1.00 0.00 N ATOM 0 HA LYS A 11 -6.958 -6.955 0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.900 -5.634 2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.506 -5.044 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.145 -7.723 3.472 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.074 -6.241 4.406 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.323 -5.596 3.580 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.394 -7.052 2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.415 -8.471 4.555 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.979 -7.145 5.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.444 -7.929 5.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.082 -6.278 5.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.453 -6.916 4.036 1.00 0.00 H new ATOM 124 N PRO A 12 -5.945 -5.177 -0.826 1.00 0.00 N ATOM 125 CA PRO A 12 -5.393 -4.380 -1.926 1.00 0.00 C ATOM 126 C PRO A 12 -4.440 -3.296 -1.436 1.00 0.00 C ATOM 127 O PRO A 12 -3.832 -2.583 -2.234 1.00 0.00 O ATOM 128 CB PRO A 12 -6.634 -3.752 -2.566 1.00 0.00 C ATOM 129 CG PRO A 12 -7.644 -3.711 -1.472 1.00 0.00 C ATOM 130 CD PRO A 12 -7.380 -4.919 -0.618 1.00 0.00 C ATOM 0 HA PRO A 12 -4.803 -4.987 -2.613 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.421 -2.753 -2.946 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.988 -4.345 -3.409 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.551 -2.794 -0.890 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.657 -3.732 -1.875 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.606 -4.727 0.431 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.990 -5.769 -0.925 1.00 0.00 H new ATOM 138 N TYR A 13 -4.314 -3.178 -0.119 1.00 0.00 N ATOM 139 CA TYR A 13 -3.435 -2.179 0.478 1.00 0.00 C ATOM 140 C TYR A 13 -2.448 -2.828 1.444 1.00 0.00 C ATOM 141 O TYR A 13 -2.806 -3.195 2.563 1.00 0.00 O ATOM 142 CB TYR A 13 -4.258 -1.118 1.210 1.00 0.00 C ATOM 143 CG TYR A 13 -5.263 -0.414 0.326 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.894 0.683 -0.442 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.582 -0.846 0.260 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.809 1.329 -1.251 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.503 -0.207 -0.547 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.112 0.880 -1.300 1.00 0.00 C ATOM 149 OH TYR A 13 -8.027 1.520 -2.104 1.00 0.00 O ATOM 0 H TYR A 13 -4.809 -3.761 0.555 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.871 -1.703 -0.324 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.784 -1.588 2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.582 -0.378 1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.874 1.037 -0.406 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.892 -1.696 0.850 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.506 2.181 -1.842 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.524 -0.557 -0.588 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.898 1.078 -2.024 1.00 0.00 H new ATOM 159 N LYS A 14 -1.203 -2.967 1.001 1.00 0.00 N ATOM 160 CA LYS A 14 -0.161 -3.569 1.824 1.00 0.00 C ATOM 161 C LYS A 14 1.133 -2.766 1.739 1.00 0.00 C ATOM 162 O LYS A 14 1.637 -2.495 0.649 1.00 0.00 O ATOM 163 CB LYS A 14 0.093 -5.013 1.385 1.00 0.00 C ATOM 164 CG LYS A 14 1.295 -5.652 2.060 1.00 0.00 C ATOM 165 CD LYS A 14 1.940 -6.702 1.172 1.00 0.00 C ATOM 166 CE LYS A 14 2.698 -7.736 1.991 1.00 0.00 C ATOM 167 NZ LYS A 14 1.780 -8.578 2.807 1.00 0.00 N ATOM 0 H LYS A 14 -0.891 -2.671 0.076 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.503 -3.564 2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.793 -5.610 1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.239 -5.035 0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.027 -4.883 2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.985 -6.109 3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.173 -7.198 0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.622 -6.219 0.473 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.279 -8.373 1.324 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.407 -7.231 2.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.245 -9.480 3.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.544 -8.080 3.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.909 -8.763 2.270 1.00 0.00 H new ATOM 181 N CYS A 15 1.667 -2.388 2.896 1.00 0.00 N ATOM 182 CA CYS A 15 2.903 -1.617 2.953 1.00 0.00 C ATOM 183 C CYS A 15 4.085 -2.447 2.462 1.00 0.00 C ATOM 184 O CYS A 15 4.193 -3.633 2.767 1.00 0.00 O ATOM 185 CB CYS A 15 3.162 -1.135 4.382 1.00 0.00 C ATOM 186 SG CYS A 15 4.512 0.080 4.523 1.00 0.00 S ATOM 0 H CYS A 15 1.262 -2.603 3.807 1.00 0.00 H new ATOM 0 HA CYS A 15 2.793 -0.752 2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.247 -0.693 4.777 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.396 -1.996 5.008 1.00 0.00 H new ATOM 0 HG CYS A 15 4.180 1.000 5.379 1.00 0.00 H new ATOM 191 N ASN A 16 4.970 -1.812 1.699 1.00 0.00 N ATOM 192 CA ASN A 16 6.145 -2.491 1.165 1.00 0.00 C ATOM 193 C ASN A 16 7.370 -2.221 2.032 1.00 0.00 C ATOM 194 O ASN A 16 8.317 -3.007 2.047 1.00 0.00 O ATOM 195 CB ASN A 16 6.412 -2.038 -0.272 1.00 0.00 C ATOM 196 CG ASN A 16 5.449 -2.661 -1.264 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.255 -3.877 -1.278 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.839 -1.829 -2.099 1.00 0.00 N ATOM 0 H ASN A 16 4.895 -0.829 1.437 1.00 0.00 H new ATOM 0 HA ASN A 16 5.948 -3.563 1.170 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.335 -0.952 -0.328 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.433 -2.299 -0.548 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.179 -2.190 -2.788 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.030 -0.828 -2.052 1.00 0.00 H new ATOM 205 N GLU A 17 7.344 -1.104 2.752 1.00 0.00 N ATOM 206 CA GLU A 17 8.454 -0.730 3.622 1.00 0.00 C ATOM 207 C GLU A 17 8.668 -1.777 4.711 1.00 0.00 C ATOM 208 O GLU A 17 9.763 -2.319 4.861 1.00 0.00 O ATOM 209 CB GLU A 17 8.195 0.637 4.257 1.00 0.00 C ATOM 210 CG GLU A 17 8.258 1.789 3.269 1.00 0.00 C ATOM 211 CD GLU A 17 9.625 1.933 2.628 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.625 1.550 3.269 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.694 2.429 1.483 1.00 0.00 O ATOM 0 H GLU A 17 6.568 -0.443 2.750 1.00 0.00 H new ATOM 0 HA GLU A 17 9.357 -0.674 3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.213 0.628 4.730 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.927 0.806 5.046 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.510 1.637 2.491 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.001 2.716 3.781 1.00 0.00 H new ATOM 220 N CYS A 18 7.613 -2.057 5.470 1.00 0.00 N ATOM 221 CA CYS A 18 7.684 -3.037 6.547 1.00 0.00 C ATOM 222 C CYS A 18 7.085 -4.370 6.109 1.00 0.00 C ATOM 223 O CYS A 18 7.619 -5.434 6.417 1.00 0.00 O ATOM 224 CB CYS A 18 6.951 -2.519 7.786 1.00 0.00 C ATOM 225 SG CYS A 18 5.192 -2.137 7.504 1.00 0.00 S ATOM 0 H CYS A 18 6.699 -1.619 5.359 1.00 0.00 H new ATOM 0 HA CYS A 18 8.734 -3.193 6.793 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.028 -3.264 8.578 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.454 -1.621 8.144 1.00 0.00 H new ATOM 0 HG CYS A 18 5.078 -1.354 6.472 1.00 0.00 H new ATOM 230 N GLY A 19 5.970 -4.303 5.387 1.00 0.00 N ATOM 231 CA GLY A 19 5.317 -5.511 4.917 1.00 0.00 C ATOM 232 C GLY A 19 3.999 -5.768 5.621 1.00 0.00 C ATOM 233 O GLY A 19 3.558 -6.912 5.732 1.00 0.00 O ATOM 0 H GLY A 19 5.508 -3.434 5.119 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.143 -5.433 3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.980 -6.362 5.071 1.00 0.00 H new ATOM 237 N LYS A 20 3.367 -4.701 6.098 1.00 0.00 N ATOM 238 CA LYS A 20 2.092 -4.815 6.795 1.00 0.00 C ATOM 239 C LYS A 20 0.925 -4.646 5.827 1.00 0.00 C ATOM 240 O LYS A 20 1.108 -4.215 4.688 1.00 0.00 O ATOM 241 CB LYS A 20 2.000 -3.768 7.908 1.00 0.00 C ATOM 242 CG LYS A 20 2.816 -4.117 9.140 1.00 0.00 C ATOM 243 CD LYS A 20 2.846 -2.967 10.133 1.00 0.00 C ATOM 244 CE LYS A 20 1.677 -3.037 11.103 1.00 0.00 C ATOM 245 NZ LYS A 20 0.484 -2.311 10.587 1.00 0.00 N ATOM 0 H LYS A 20 3.718 -3.747 6.014 1.00 0.00 H new ATOM 0 HA LYS A 20 2.035 -5.811 7.235 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.337 -2.807 7.520 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.956 -3.647 8.196 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.394 -5.001 9.618 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.834 -4.370 8.844 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.783 -2.990 10.689 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.817 -2.020 9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.417 -4.080 11.284 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.974 -2.612 12.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.207 -1.573 11.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.713 -1.873 9.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.303 -2.980 10.463 1.00 0.00 H new ATOM 259 N VAL A 21 -0.274 -4.987 6.287 1.00 0.00 N ATOM 260 CA VAL A 21 -1.471 -4.871 5.462 1.00 0.00 C ATOM 261 C VAL A 21 -2.573 -4.115 6.196 1.00 0.00 C ATOM 262 O VAL A 21 -2.677 -4.182 7.421 1.00 0.00 O ATOM 263 CB VAL A 21 -2.002 -6.255 5.045 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.041 -6.119 3.943 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.857 -7.154 4.603 1.00 0.00 C ATOM 0 H VAL A 21 -0.443 -5.346 7.227 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.187 -4.316 4.568 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.482 -6.716 5.908 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.404 -7.107 3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.874 -5.514 4.301 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.590 -5.638 3.075 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.251 -8.128 4.312 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.345 -6.701 3.754 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.153 -7.278 5.426 1.00 0.00 H new ATOM 275 N PHE A 22 -3.395 -3.396 5.438 1.00 0.00 N ATOM 276 CA PHE A 22 -4.490 -2.627 6.017 1.00 0.00 C ATOM 277 C PHE A 22 -5.766 -2.795 5.196 1.00 0.00 C ATOM 278 O PHE A 22 -5.757 -3.422 4.137 1.00 0.00 O ATOM 279 CB PHE A 22 -4.114 -1.146 6.098 1.00 0.00 C ATOM 280 CG PHE A 22 -2.821 -0.894 6.820 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.616 -1.301 6.271 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.812 -0.252 8.047 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.424 -1.071 6.932 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.623 -0.018 8.713 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.428 -0.430 8.156 1.00 0.00 C ATOM 0 H PHE A 22 -3.323 -3.330 4.423 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.674 -3.004 7.023 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.042 -0.742 5.088 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.914 -0.603 6.602 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.608 -1.804 5.315 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.744 0.069 8.489 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.509 -1.392 6.492 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.629 0.486 9.668 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.501 -0.251 8.676 1.00 0.00 H new ATOM 295 N ARG A 23 -6.861 -2.230 5.694 1.00 0.00 N ATOM 296 CA ARG A 23 -8.145 -2.318 5.008 1.00 0.00 C ATOM 297 C ARG A 23 -8.333 -1.144 4.052 1.00 0.00 C ATOM 298 O ARG A 23 -8.605 -1.333 2.866 1.00 0.00 O ATOM 299 CB ARG A 23 -9.288 -2.351 6.024 1.00 0.00 C ATOM 300 CG ARG A 23 -10.523 -3.085 5.528 1.00 0.00 C ATOM 301 CD ARG A 23 -11.689 -2.928 6.491 1.00 0.00 C ATOM 302 NE ARG A 23 -11.480 -3.672 7.731 1.00 0.00 N ATOM 303 CZ ARG A 23 -12.412 -3.819 8.666 1.00 0.00 C ATOM 304 NH1 ARG A 23 -13.610 -3.276 8.503 1.00 0.00 N ATOM 305 NH2 ARG A 23 -12.145 -4.510 9.767 1.00 0.00 N ATOM 0 H ARG A 23 -6.885 -1.707 6.569 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.156 -3.241 4.428 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.936 -2.827 6.939 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.563 -1.328 6.282 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.806 -2.702 4.547 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.293 -4.143 5.403 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.829 -1.872 6.721 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.605 -3.274 6.011 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.568 -4.102 7.887 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.818 -2.744 7.658 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.324 -3.390 9.222 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.224 -4.929 9.896 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.861 -4.623 10.485 1.00 0.00 H new ATOM 319 N HIS A 24 -8.186 0.069 4.577 1.00 0.00 N ATOM 320 CA HIS A 24 -8.340 1.274 3.770 1.00 0.00 C ATOM 321 C HIS A 24 -7.012 2.013 3.639 1.00 0.00 C ATOM 322 O HIS A 24 -6.151 1.922 4.514 1.00 0.00 O ATOM 323 CB HIS A 24 -9.391 2.196 4.387 1.00 0.00 C ATOM 324 CG HIS A 24 -10.110 3.043 3.383 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.866 4.391 3.222 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.070 2.726 2.482 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.645 4.866 2.267 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.386 3.876 1.802 1.00 0.00 N ATOM 0 H HIS A 24 -7.961 0.243 5.556 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.669 0.975 2.775 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.119 1.592 4.928 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.909 2.845 5.118 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.506 1.750 2.327 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.672 5.890 1.924 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.080 3.953 1.059 1.00 0.00 H new ATOM 336 N ASN A 25 -6.852 2.745 2.541 1.00 0.00 N ATOM 337 CA ASN A 25 -5.628 3.499 2.296 1.00 0.00 C ATOM 338 C ASN A 25 -5.448 4.598 3.338 1.00 0.00 C ATOM 339 O ASN A 25 -4.408 4.684 3.991 1.00 0.00 O ATOM 340 CB ASN A 25 -5.653 4.110 0.893 1.00 0.00 C ATOM 341 CG ASN A 25 -4.282 4.572 0.440 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.260 4.078 0.915 1.00 0.00 O ATOM 343 ND2 ASN A 25 -4.255 5.525 -0.485 1.00 0.00 N ATOM 0 H ASN A 25 -7.555 2.832 1.807 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.786 2.811 2.371 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.038 3.375 0.186 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.341 4.955 0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.361 5.876 -0.830 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.128 5.906 -0.851 1.00 0.00 H new ATOM 350 N SER A 26 -6.469 5.436 3.489 1.00 0.00 N ATOM 351 CA SER A 26 -6.423 6.532 4.450 1.00 0.00 C ATOM 352 C SER A 26 -5.642 6.129 5.697 1.00 0.00 C ATOM 353 O SER A 26 -4.743 6.844 6.139 1.00 0.00 O ATOM 354 CB SER A 26 -7.840 6.958 4.838 1.00 0.00 C ATOM 355 OG SER A 26 -7.856 8.287 5.330 1.00 0.00 O ATOM 0 H SER A 26 -7.338 5.377 2.958 1.00 0.00 H new ATOM 0 HA SER A 26 -5.914 7.373 3.980 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.497 6.880 3.972 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.232 6.281 5.597 1.00 0.00 H new ATOM 0 HG SER A 26 -8.773 8.536 5.569 1.00 0.00 H new ATOM 361 N TYR A 27 -5.992 4.978 6.260 1.00 0.00 N ATOM 362 CA TYR A 27 -5.327 4.479 7.458 1.00 0.00 C ATOM 363 C TYR A 27 -3.861 4.165 7.176 1.00 0.00 C ATOM 364 O TYR A 27 -2.969 4.603 7.904 1.00 0.00 O ATOM 365 CB TYR A 27 -6.037 3.228 7.978 1.00 0.00 C ATOM 366 CG TYR A 27 -7.530 3.403 8.143 1.00 0.00 C ATOM 367 CD1 TYR A 27 -8.050 4.495 8.827 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.420 2.477 7.613 1.00 0.00 C ATOM 369 CE1 TYR A 27 -9.413 4.659 8.981 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.785 2.634 7.761 1.00 0.00 C ATOM 371 CZ TYR A 27 -10.276 3.726 8.446 1.00 0.00 C ATOM 372 OH TYR A 27 -11.635 3.886 8.595 1.00 0.00 O ATOM 0 H TYR A 27 -6.733 4.373 5.906 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.374 5.258 8.219 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.850 2.403 7.291 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.604 2.948 8.938 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.377 5.228 9.246 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.039 1.621 7.077 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.800 5.513 9.517 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.464 1.906 7.343 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.102 3.143 8.159 1.00 0.00 H new ATOM 382 N LEU A 28 -3.619 3.404 6.114 1.00 0.00 N ATOM 383 CA LEU A 28 -2.261 3.031 5.733 1.00 0.00 C ATOM 384 C LEU A 28 -1.372 4.264 5.610 1.00 0.00 C ATOM 385 O LEU A 28 -0.299 4.329 6.210 1.00 0.00 O ATOM 386 CB LEU A 28 -2.275 2.264 4.410 1.00 0.00 C ATOM 387 CG LEU A 28 -0.925 2.113 3.708 1.00 0.00 C ATOM 388 CD1 LEU A 28 -0.051 1.108 4.442 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.121 1.693 2.258 1.00 0.00 C ATOM 0 H LEU A 28 -4.345 3.033 5.502 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.854 2.389 6.514 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.680 1.269 4.594 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.962 2.766 3.729 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.421 3.079 3.720 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.905 1.014 3.928 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.118 1.450 5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.549 0.139 4.462 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.150 1.591 1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.646 0.738 2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.708 2.449 1.736 1.00 0.00 H new ATOM 401 N SER A 29 -1.827 5.240 4.832 1.00 0.00 N ATOM 402 CA SER A 29 -1.071 6.471 4.629 1.00 0.00 C ATOM 403 C SER A 29 -0.429 6.935 5.933 1.00 0.00 C ATOM 404 O SER A 29 0.795 7.013 6.041 1.00 0.00 O ATOM 405 CB SER A 29 -1.983 7.569 4.078 1.00 0.00 C ATOM 406 OG SER A 29 -1.262 8.769 3.860 1.00 0.00 O ATOM 0 H SER A 29 -2.715 5.203 4.332 1.00 0.00 H new ATOM 0 HA SER A 29 -0.280 6.268 3.907 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.433 7.237 3.143 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.799 7.753 4.777 1.00 0.00 H new ATOM 0 HG SER A 29 -1.867 9.454 3.506 1.00 0.00 H new ATOM 412 N ARG A 30 -1.264 7.241 6.920 1.00 0.00 N ATOM 413 CA ARG A 30 -0.779 7.699 8.217 1.00 0.00 C ATOM 414 C ARG A 30 0.384 6.835 8.698 1.00 0.00 C ATOM 415 O ARG A 30 1.399 7.348 9.170 1.00 0.00 O ATOM 416 CB ARG A 30 -1.909 7.671 9.247 1.00 0.00 C ATOM 417 CG ARG A 30 -2.703 8.966 9.315 1.00 0.00 C ATOM 418 CD ARG A 30 -3.510 9.191 8.046 1.00 0.00 C ATOM 419 NE ARG A 30 -2.702 9.779 6.981 1.00 0.00 N ATOM 420 CZ ARG A 30 -2.437 11.078 6.891 1.00 0.00 C ATOM 421 NH1 ARG A 30 -2.913 11.919 7.798 1.00 0.00 N ATOM 422 NH2 ARG A 30 -1.694 11.537 5.892 1.00 0.00 N ATOM 0 H ARG A 30 -2.280 7.180 6.847 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.426 8.724 8.104 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.587 6.851 9.008 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.488 7.461 10.230 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.373 8.938 10.174 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.023 9.804 9.468 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.923 8.241 7.706 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.354 9.845 8.264 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.320 9.159 6.267 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.484 11.570 8.567 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.708 12.916 7.727 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.326 10.893 5.192 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.491 12.534 5.824 1.00 0.00 H new ATOM 436 N HIS A 31 0.228 5.520 8.575 1.00 0.00 N ATOM 437 CA HIS A 31 1.264 4.585 8.998 1.00 0.00 C ATOM 438 C HIS A 31 2.529 4.762 8.162 1.00 0.00 C ATOM 439 O HIS A 31 3.607 5.012 8.699 1.00 0.00 O ATOM 440 CB HIS A 31 0.760 3.146 8.882 1.00 0.00 C ATOM 441 CG HIS A 31 1.852 2.144 8.669 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.672 1.697 9.684 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.256 1.500 7.550 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.535 0.823 9.197 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.303 0.685 7.904 1.00 0.00 N ATOM 0 H HIS A 31 -0.605 5.079 8.186 1.00 0.00 H new ATOM 0 HA HIS A 31 1.505 4.795 10.040 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.213 2.887 9.788 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.054 3.083 8.054 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.834 1.607 6.562 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.300 0.309 9.760 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.818 0.073 7.271 1.00 0.00 H new ATOM 453 N GLN A 32 2.387 4.629 6.848 1.00 0.00 N ATOM 454 CA GLN A 32 3.519 4.773 5.939 1.00 0.00 C ATOM 455 C GLN A 32 4.450 5.889 6.402 1.00 0.00 C ATOM 456 O GLN A 32 5.653 5.852 6.146 1.00 0.00 O ATOM 457 CB GLN A 32 3.027 5.059 4.520 1.00 0.00 C ATOM 458 CG GLN A 32 2.537 3.822 3.784 1.00 0.00 C ATOM 459 CD GLN A 32 2.438 4.035 2.287 1.00 0.00 C ATOM 460 OE1 GLN A 32 2.592 5.153 1.795 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.178 2.959 1.552 1.00 0.00 N ATOM 0 H GLN A 32 1.500 4.422 6.388 1.00 0.00 H new ATOM 0 HA GLN A 32 4.076 3.836 5.941 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.218 5.789 4.565 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.836 5.515 3.949 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.214 2.992 3.985 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.559 3.536 4.172 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.058 2.051 2.001 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.099 3.041 0.538 1.00 0.00 H new ATOM 470 N ARG A 33 3.885 6.879 7.085 1.00 0.00 N ATOM 471 CA ARG A 33 4.664 8.006 7.582 1.00 0.00 C ATOM 472 C ARG A 33 5.941 7.525 8.266 1.00 0.00 C ATOM 473 O ARG A 33 7.043 7.939 7.906 1.00 0.00 O ATOM 474 CB ARG A 33 3.832 8.838 8.560 1.00 0.00 C ATOM 475 CG ARG A 33 2.576 9.428 7.940 1.00 0.00 C ATOM 476 CD ARG A 33 2.898 10.624 7.057 1.00 0.00 C ATOM 477 NE ARG A 33 3.261 11.801 7.841 1.00 0.00 N ATOM 478 CZ ARG A 33 3.847 12.876 7.325 1.00 0.00 C ATOM 479 NH1 ARG A 33 4.135 12.921 6.032 1.00 0.00 N ATOM 480 NH2 ARG A 33 4.146 13.908 8.104 1.00 0.00 N ATOM 0 H ARG A 33 2.890 6.923 7.307 1.00 0.00 H new ATOM 0 HA ARG A 33 4.940 8.628 6.730 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.550 8.213 9.407 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.448 9.647 8.952 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.068 8.665 7.350 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.888 9.732 8.729 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.718 10.369 6.386 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.035 10.856 6.433 1.00 0.00 H new ATOM 0 HE ARG A 33 3.053 11.798 8.840 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.907 12.129 5.431 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.585 13.747 5.638 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.926 13.876 9.099 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.596 14.733 7.707 1.00 0.00 H new ATOM 494 N ILE A 34 5.783 6.650 9.254 1.00 0.00 N ATOM 495 CA ILE A 34 6.922 6.113 9.987 1.00 0.00 C ATOM 496 C ILE A 34 8.093 5.828 9.052 1.00 0.00 C ATOM 497 O ILE A 34 9.252 5.852 9.467 1.00 0.00 O ATOM 498 CB ILE A 34 6.550 4.819 10.735 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.344 3.672 9.744 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.299 5.033 11.574 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.241 2.315 10.403 1.00 0.00 C ATOM 0 H ILE A 34 4.877 6.298 9.565 1.00 0.00 H new ATOM 0 HA ILE A 34 7.216 6.871 10.713 1.00 0.00 H new ATOM 0 HB ILE A 34 7.370 4.554 11.402 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.436 3.858 9.170 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.173 3.661 9.036 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.049 4.110 12.096 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.480 5.824 12.302 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.471 5.319 10.926 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.096 1.550 9.640 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.158 2.108 10.955 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.395 2.307 11.090 1.00 0.00 H new ATOM 513 N HIS A 35 7.782 5.560 7.788 1.00 0.00 N ATOM 514 CA HIS A 35 8.808 5.273 6.793 1.00 0.00 C ATOM 515 C HIS A 35 9.267 6.553 6.101 1.00 0.00 C ATOM 516 O HIS A 35 9.466 6.578 4.885 1.00 0.00 O ATOM 517 CB HIS A 35 8.281 4.280 5.756 1.00 0.00 C ATOM 518 CG HIS A 35 7.747 3.016 6.356 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.465 2.240 7.241 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.555 2.393 6.194 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.740 1.195 7.597 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.576 1.264 6.976 1.00 0.00 N ATOM 0 H HIS A 35 6.828 5.536 7.429 1.00 0.00 H new ATOM 0 HA HIS A 35 9.662 4.831 7.306 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.493 4.758 5.175 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.084 4.032 5.061 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.740 2.723 5.567 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.047 0.416 8.280 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.816 0.589 7.063 1.00 0.00 H new