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 15 CYS SG : rot 174:sc= -1.02 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= 0.28 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.497 K(o=-7.3,f=-9!) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.354 K(o=-7.3,f=-4.3) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -6.39! K(o=-7.3!,f=-4.3) USER MOD Set 2.1: A 24 HIS : no HD1:sc= 0 K(o=0,f=-1) USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -100:sc= -1.62 (180deg=-5.03!) 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= -0.0885 K(o=-0.088,f=-0.74) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.37 X(o=-1.4,f=-1.3) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.137 -8.234 1.708 1.00 0.00 N ATOM 103 CA LYS A 11 -5.821 -7.000 1.342 1.00 0.00 C ATOM 104 C LYS A 11 -5.158 -6.349 0.132 1.00 0.00 C ATOM 105 O LYS A 11 -3.965 -6.520 -0.119 1.00 0.00 O ATOM 106 CB LYS A 11 -5.823 -6.025 2.522 1.00 0.00 C ATOM 107 CG LYS A 11 -6.061 -6.695 3.864 1.00 0.00 C ATOM 108 CD LYS A 11 -7.482 -7.221 3.980 1.00 0.00 C ATOM 109 CE LYS A 11 -8.488 -6.087 4.104 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.900 -5.563 2.773 1.00 0.00 N ATOM 0 HA LYS A 11 -6.850 -7.247 1.081 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.868 -5.501 2.551 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.594 -5.272 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.356 -7.517 3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.869 -5.983 4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.720 -7.826 3.105 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.559 -7.874 4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.367 -6.439 4.644 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.054 -5.279 4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.375 -4.689 2.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.693 -6.273 2.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.920 -5.360 2.780 1.00 0.00 H new ATOM 124 N PRO A 12 -5.947 -5.582 -0.635 1.00 0.00 N ATOM 125 CA PRO A 12 -5.457 -4.889 -1.830 1.00 0.00 C ATOM 126 C PRO A 12 -4.510 -3.743 -1.488 1.00 0.00 C ATOM 127 O PRO A 12 -3.824 -3.210 -2.360 1.00 0.00 O ATOM 128 CB PRO A 12 -6.735 -4.351 -2.477 1.00 0.00 C ATOM 129 CG PRO A 12 -7.704 -4.220 -1.353 1.00 0.00 C ATOM 130 CD PRO A 12 -7.378 -5.333 -0.395 1.00 0.00 C ATOM 0 HA PRO A 12 -4.881 -5.550 -2.477 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.559 -3.391 -2.962 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.107 -5.031 -3.243 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.611 -3.248 -0.869 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.730 -4.301 -1.711 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.567 -5.042 0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.979 -6.221 -0.591 1.00 0.00 H new ATOM 138 N TYR A 13 -4.479 -3.369 -0.214 1.00 0.00 N ATOM 139 CA TYR A 13 -3.617 -2.284 0.243 1.00 0.00 C ATOM 140 C TYR A 13 -2.556 -2.801 1.210 1.00 0.00 C ATOM 141 O TYR A 13 -2.826 -3.010 2.393 1.00 0.00 O ATOM 142 CB TYR A 13 -4.450 -1.193 0.918 1.00 0.00 C ATOM 143 CG TYR A 13 -5.454 -0.540 -0.005 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.099 0.552 -0.788 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.757 -1.013 -0.093 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.013 1.153 -1.632 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.677 -0.419 -0.935 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.300 0.664 -1.702 1.00 0.00 C ATOM 149 OH TYR A 13 -8.214 1.259 -2.541 1.00 0.00 O ATOM 0 H TYR A 13 -5.040 -3.800 0.521 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.114 -1.862 -0.627 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.978 -1.624 1.768 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.781 -0.428 1.313 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.091 0.937 -0.736 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.056 -1.860 0.507 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.721 2.001 -2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.686 -0.800 -0.993 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.073 0.793 -2.472 1.00 0.00 H new ATOM 159 N LYS A 14 -1.348 -3.006 0.697 1.00 0.00 N ATOM 160 CA LYS A 14 -0.243 -3.497 1.513 1.00 0.00 C ATOM 161 C LYS A 14 0.890 -2.478 1.563 1.00 0.00 C ATOM 162 O LYS A 14 1.110 -1.731 0.609 1.00 0.00 O ATOM 163 CB LYS A 14 0.275 -4.826 0.959 1.00 0.00 C ATOM 164 CG LYS A 14 1.629 -5.230 1.517 1.00 0.00 C ATOM 165 CD LYS A 14 2.235 -6.380 0.730 1.00 0.00 C ATOM 166 CE LYS A 14 3.448 -6.962 1.439 1.00 0.00 C ATOM 167 NZ LYS A 14 4.162 -7.957 0.591 1.00 0.00 N ATOM 0 H LYS A 14 -1.109 -2.840 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.613 -3.653 2.527 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.449 -5.610 1.181 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.345 -4.755 -0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.304 -4.375 1.491 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.521 -5.520 2.562 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.486 -7.159 0.588 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.524 -6.031 -0.261 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.132 -6.157 1.708 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.132 -7.437 2.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.982 -8.330 1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.517 -8.738 0.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.486 -7.498 -0.284 1.00 0.00 H new ATOM 181 N CYS A 15 1.609 -2.454 2.681 1.00 0.00 N ATOM 182 CA CYS A 15 2.721 -1.527 2.856 1.00 0.00 C ATOM 183 C CYS A 15 3.979 -2.053 2.171 1.00 0.00 C ATOM 184 O CYS A 15 4.498 -3.109 2.529 1.00 0.00 O ATOM 185 CB CYS A 15 2.994 -1.301 4.344 1.00 0.00 C ATOM 186 SG CYS A 15 3.986 0.185 4.700 1.00 0.00 S ATOM 0 H CYS A 15 1.441 -3.066 3.479 1.00 0.00 H new ATOM 0 HA CYS A 15 2.447 -0.578 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.042 -1.224 4.870 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.510 -2.174 4.745 1.00 0.00 H new ATOM 0 HG CYS A 15 4.050 0.366 5.986 1.00 0.00 H new ATOM 191 N ASN A 16 4.464 -1.307 1.183 1.00 0.00 N ATOM 192 CA ASN A 16 5.661 -1.697 0.448 1.00 0.00 C ATOM 193 C ASN A 16 6.920 -1.202 1.154 1.00 0.00 C ATOM 194 O ASN A 16 8.005 -1.193 0.575 1.00 0.00 O ATOM 195 CB ASN A 16 5.612 -1.144 -0.978 1.00 0.00 C ATOM 196 CG ASN A 16 4.839 -2.045 -1.922 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.960 -3.269 -1.868 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.039 -1.441 -2.792 1.00 0.00 N ATOM 0 H ASN A 16 4.046 -0.429 0.874 1.00 0.00 H new ATOM 0 HA ASN A 16 5.693 -2.786 0.408 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.152 -0.156 -0.966 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.628 -1.018 -1.351 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.493 -1.995 -3.452 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.970 -0.423 -2.800 1.00 0.00 H new ATOM 205 N GLU A 17 6.765 -0.793 2.410 1.00 0.00 N ATOM 206 CA GLU A 17 7.889 -0.296 3.195 1.00 0.00 C ATOM 207 C GLU A 17 8.267 -1.289 4.290 1.00 0.00 C ATOM 208 O GLU A 17 9.442 -1.444 4.625 1.00 0.00 O ATOM 209 CB GLU A 17 7.546 1.059 3.816 1.00 0.00 C ATOM 210 CG GLU A 17 7.649 2.219 2.839 1.00 0.00 C ATOM 211 CD GLU A 17 7.747 3.562 3.537 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.690 4.164 3.819 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.883 4.011 3.801 1.00 0.00 O ATOM 0 H GLU A 17 5.873 -0.796 2.905 1.00 0.00 H new ATOM 0 HA GLU A 17 8.742 -0.175 2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.533 1.020 4.216 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.214 1.243 4.658 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.524 2.079 2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.777 2.217 2.184 1.00 0.00 H new ATOM 220 N CYS A 18 7.263 -1.958 4.847 1.00 0.00 N ATOM 221 CA CYS A 18 7.489 -2.935 5.905 1.00 0.00 C ATOM 222 C CYS A 18 6.761 -4.242 5.603 1.00 0.00 C ATOM 223 O CYS A 18 7.303 -5.328 5.805 1.00 0.00 O ATOM 224 CB CYS A 18 7.021 -2.377 7.251 1.00 0.00 C ATOM 225 SG CYS A 18 5.224 -2.095 7.354 1.00 0.00 S ATOM 0 H CYS A 18 6.285 -1.841 4.583 1.00 0.00 H new ATOM 0 HA CYS A 18 8.559 -3.139 5.955 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.316 -3.068 8.041 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.537 -1.436 7.442 1.00 0.00 H new ATOM 0 HG CYS A 18 4.856 -1.290 6.402 1.00 0.00 H new ATOM 230 N GLY A 19 5.529 -4.128 5.117 1.00 0.00 N ATOM 231 CA GLY A 19 4.746 -5.308 4.795 1.00 0.00 C ATOM 232 C GLY A 19 3.336 -5.236 5.344 1.00 0.00 C ATOM 233 O GLY A 19 2.395 -5.736 4.728 1.00 0.00 O ATOM 0 H GLY A 19 5.059 -3.240 4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.705 -5.429 3.712 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.244 -6.191 5.196 1.00 0.00 H new ATOM 237 N LYS A 20 3.187 -4.613 6.509 1.00 0.00 N ATOM 238 CA LYS A 20 1.881 -4.477 7.143 1.00 0.00 C ATOM 239 C LYS A 20 0.794 -4.227 6.102 1.00 0.00 C ATOM 240 O LYS A 20 1.006 -3.502 5.130 1.00 0.00 O ATOM 241 CB LYS A 20 1.901 -3.333 8.159 1.00 0.00 C ATOM 242 CG LYS A 20 2.302 -3.768 9.558 1.00 0.00 C ATOM 243 CD LYS A 20 2.131 -2.642 10.563 1.00 0.00 C ATOM 244 CE LYS A 20 3.036 -2.831 11.771 1.00 0.00 C ATOM 245 NZ LYS A 20 2.565 -2.045 12.945 1.00 0.00 N ATOM 0 H LYS A 20 3.955 -4.194 7.033 1.00 0.00 H new ATOM 0 HA LYS A 20 1.657 -5.410 7.660 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.593 -2.564 7.814 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.912 -2.877 8.199 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.697 -4.623 9.861 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.341 -4.098 9.554 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.355 -1.689 10.085 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.092 -2.598 10.889 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.075 -3.888 12.034 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.051 -2.528 11.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.208 -2.201 13.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.552 -1.034 12.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.606 -2.351 13.206 1.00 0.00 H new ATOM 259 N VAL A 21 -0.371 -4.831 6.313 1.00 0.00 N ATOM 260 CA VAL A 21 -1.492 -4.672 5.394 1.00 0.00 C ATOM 261 C VAL A 21 -2.683 -4.020 6.088 1.00 0.00 C ATOM 262 O VAL A 21 -2.927 -4.251 7.273 1.00 0.00 O ATOM 263 CB VAL A 21 -1.932 -6.026 4.807 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.670 -5.823 3.492 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.731 -6.941 4.618 1.00 0.00 C ATOM 0 H VAL A 21 -0.563 -5.435 7.112 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.149 -4.027 4.585 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.615 -6.502 5.510 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.973 -6.790 3.092 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.553 -5.207 3.662 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.013 -5.325 2.779 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.061 -7.893 4.202 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.021 -6.474 3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.249 -7.113 5.581 1.00 0.00 H new ATOM 275 N PHE A 22 -3.421 -3.205 5.343 1.00 0.00 N ATOM 276 CA PHE A 22 -4.587 -2.518 5.886 1.00 0.00 C ATOM 277 C PHE A 22 -5.793 -2.681 4.964 1.00 0.00 C ATOM 278 O PHE A 22 -5.669 -3.180 3.846 1.00 0.00 O ATOM 279 CB PHE A 22 -4.283 -1.033 6.088 1.00 0.00 C ATOM 280 CG PHE A 22 -2.984 -0.778 6.799 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.777 -1.097 6.199 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.971 -0.221 8.068 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.580 -0.864 6.850 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.778 0.014 8.724 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.581 -0.308 8.115 1.00 0.00 C ATOM 0 H PHE A 22 -3.233 -3.004 4.361 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.825 -2.967 6.850 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.259 -0.540 5.116 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.094 -0.578 6.656 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.771 -1.533 5.211 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.904 0.032 8.550 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.354 -1.116 6.371 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.781 0.449 9.712 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.353 -0.126 8.627 1.00 0.00 H new ATOM 295 N ARG A 23 -6.958 -2.257 5.443 1.00 0.00 N ATOM 296 CA ARG A 23 -8.186 -2.357 4.664 1.00 0.00 C ATOM 297 C ARG A 23 -8.395 -1.106 3.816 1.00 0.00 C ATOM 298 O ARG A 23 -8.831 -1.188 2.667 1.00 0.00 O ATOM 299 CB ARG A 23 -9.386 -2.566 5.589 1.00 0.00 C ATOM 300 CG ARG A 23 -10.634 -3.048 4.869 1.00 0.00 C ATOM 301 CD ARG A 23 -11.888 -2.785 5.688 1.00 0.00 C ATOM 302 NE ARG A 23 -12.933 -3.769 5.420 1.00 0.00 N ATOM 303 CZ ARG A 23 -12.844 -5.049 5.764 1.00 0.00 C ATOM 304 NH1 ARG A 23 -11.763 -5.497 6.387 1.00 0.00 N ATOM 305 NH2 ARG A 23 -13.837 -5.883 5.486 1.00 0.00 N ATOM 0 H ARG A 23 -7.077 -1.841 6.367 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.096 -3.215 3.998 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.119 -3.290 6.359 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.610 -1.628 6.097 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.716 -2.546 3.905 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.548 -4.115 4.666 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.638 -2.801 6.749 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.264 -1.787 5.464 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.778 -3.456 4.942 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.998 -4.858 6.603 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.697 -6.480 6.650 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.671 -5.542 5.007 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.767 -6.866 5.751 1.00 0.00 H new ATOM 319 N HIS A 24 -8.081 0.051 4.390 1.00 0.00 N ATOM 320 CA HIS A 24 -8.235 1.320 3.687 1.00 0.00 C ATOM 321 C HIS A 24 -6.881 1.990 3.474 1.00 0.00 C ATOM 322 O HIS A 24 -5.963 1.824 4.276 1.00 0.00 O ATOM 323 CB HIS A 24 -9.161 2.251 4.468 1.00 0.00 C ATOM 324 CG HIS A 24 -9.930 3.198 3.599 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.588 4.525 3.445 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.030 3.004 2.834 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.444 5.106 2.623 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.329 4.204 2.238 1.00 0.00 N ATOM 0 H HIS A 24 -7.719 0.136 5.340 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.677 1.116 2.712 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.863 1.650 5.047 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.569 2.825 5.181 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.572 2.077 2.715 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.424 6.142 2.318 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.108 4.372 1.601 1.00 0.00 H new ATOM 336 N ASN A 25 -6.765 2.748 2.389 1.00 0.00 N ATOM 337 CA ASN A 25 -5.523 3.443 2.071 1.00 0.00 C ATOM 338 C ASN A 25 -5.215 4.513 3.114 1.00 0.00 C ATOM 339 O ASN A 25 -4.096 4.596 3.621 1.00 0.00 O ATOM 340 CB ASN A 25 -5.612 4.080 0.682 1.00 0.00 C ATOM 341 CG ASN A 25 -6.774 5.048 0.563 1.00 0.00 C ATOM 342 OD1 ASN A 25 -7.896 4.651 0.250 1.00 0.00 O ATOM 343 ND2 ASN A 25 -6.508 6.325 0.813 1.00 0.00 N ATOM 0 H ASN A 25 -7.516 2.897 1.715 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.715 2.711 2.078 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.682 4.605 0.466 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.717 3.296 -0.068 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.250 7.022 0.749 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.562 6.608 1.069 1.00 0.00 H new ATOM 350 N SER A 26 -6.216 5.328 3.431 1.00 0.00 N ATOM 351 CA SER A 26 -6.051 6.394 4.412 1.00 0.00 C ATOM 352 C SER A 26 -5.154 5.942 5.561 1.00 0.00 C ATOM 353 O SER A 26 -4.107 6.537 5.817 1.00 0.00 O ATOM 354 CB SER A 26 -7.413 6.831 4.955 1.00 0.00 C ATOM 355 OG SER A 26 -8.185 7.462 3.948 1.00 0.00 O ATOM 0 H SER A 26 -7.149 5.271 3.023 1.00 0.00 H new ATOM 0 HA SER A 26 -5.577 7.241 3.916 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.950 5.964 5.339 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.272 7.515 5.792 1.00 0.00 H new ATOM 0 HG SER A 26 -9.051 7.730 4.320 1.00 0.00 H new ATOM 361 N TYR A 27 -5.573 4.886 6.249 1.00 0.00 N ATOM 362 CA TYR A 27 -4.810 4.355 7.373 1.00 0.00 C ATOM 363 C TYR A 27 -3.387 4.006 6.948 1.00 0.00 C ATOM 364 O TYR A 27 -2.417 4.415 7.588 1.00 0.00 O ATOM 365 CB TYR A 27 -5.501 3.116 7.945 1.00 0.00 C ATOM 366 CG TYR A 27 -6.991 3.290 8.139 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.491 4.247 9.013 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.898 2.496 7.449 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.851 4.409 9.194 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.260 2.651 7.622 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.731 3.608 8.496 1.00 0.00 C ATOM 372 OH TYR A 27 -11.087 3.766 8.673 1.00 0.00 O ATOM 0 H TYR A 27 -6.436 4.381 6.049 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.762 5.125 8.143 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.326 2.272 7.278 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.045 2.865 8.903 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.804 4.876 9.561 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.532 1.744 6.765 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.223 5.158 9.878 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.952 2.026 7.076 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.567 3.126 8.108 1.00 0.00 H new ATOM 382 N LEU A 28 -3.269 3.248 5.863 1.00 0.00 N ATOM 383 CA LEU A 28 -1.965 2.843 5.351 1.00 0.00 C ATOM 384 C LEU A 28 -1.017 4.036 5.272 1.00 0.00 C ATOM 385 O LEU A 28 0.069 4.018 5.852 1.00 0.00 O ATOM 386 CB LEU A 28 -2.114 2.204 3.969 1.00 0.00 C ATOM 387 CG LEU A 28 -0.835 2.097 3.137 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.155 1.152 3.800 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.156 1.631 1.724 1.00 0.00 C ATOM 0 H LEU A 28 -4.061 2.902 5.321 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.543 2.111 6.040 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.526 1.203 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.845 2.780 3.402 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.379 3.085 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.059 1.088 3.194 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.408 1.528 4.791 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.292 0.162 3.890 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.235 1.560 1.146 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.635 0.653 1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.828 2.346 1.249 1.00 0.00 H new ATOM 401 N SER A 29 -1.436 5.072 4.552 1.00 0.00 N ATOM 402 CA SER A 29 -0.623 6.272 4.396 1.00 0.00 C ATOM 403 C SER A 29 -0.185 6.812 5.754 1.00 0.00 C ATOM 404 O SER A 29 1.001 7.039 5.991 1.00 0.00 O ATOM 405 CB SER A 29 -1.403 7.346 3.635 1.00 0.00 C ATOM 406 OG SER A 29 -1.309 7.149 2.235 1.00 0.00 O ATOM 0 H SER A 29 -2.333 5.104 4.068 1.00 0.00 H new ATOM 0 HA SER A 29 0.267 6.006 3.826 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.450 7.324 3.939 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.017 8.332 3.893 1.00 0.00 H new ATOM 0 HG SER A 29 -1.817 7.847 1.772 1.00 0.00 H new ATOM 412 N ARG A 30 -1.152 7.016 6.643 1.00 0.00 N ATOM 413 CA ARG A 30 -0.868 7.530 7.977 1.00 0.00 C ATOM 414 C ARG A 30 0.166 6.660 8.686 1.00 0.00 C ATOM 415 O ARG A 30 0.881 7.126 9.573 1.00 0.00 O ATOM 416 CB ARG A 30 -2.152 7.593 8.807 1.00 0.00 C ATOM 417 CG ARG A 30 -3.161 8.606 8.291 1.00 0.00 C ATOM 418 CD ARG A 30 -4.268 8.854 9.303 1.00 0.00 C ATOM 419 NE ARG A 30 -3.935 9.937 10.224 1.00 0.00 N ATOM 420 CZ ARG A 30 -4.823 10.529 11.015 1.00 0.00 C ATOM 421 NH1 ARG A 30 -6.092 10.145 10.996 1.00 0.00 N ATOM 422 NH2 ARG A 30 -4.443 11.508 11.826 1.00 0.00 N ATOM 0 H ARG A 30 -2.139 6.833 6.463 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.461 8.536 7.872 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.615 6.606 8.820 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.897 7.839 9.838 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.654 9.545 8.067 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.594 8.247 7.357 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.192 9.096 8.778 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.453 7.941 9.869 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.967 10.257 10.262 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.388 9.394 10.373 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.772 10.601 11.604 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.468 11.807 11.843 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.126 11.962 12.433 1.00 0.00 H new ATOM 436 N HIS A 31 0.239 5.394 8.288 1.00 0.00 N ATOM 437 CA HIS A 31 1.186 4.459 8.886 1.00 0.00 C ATOM 438 C HIS A 31 2.568 4.608 8.256 1.00 0.00 C ATOM 439 O HIS A 31 3.551 4.868 8.949 1.00 0.00 O ATOM 440 CB HIS A 31 0.690 3.022 8.720 1.00 0.00 C ATOM 441 CG HIS A 31 1.791 2.007 8.697 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.557 1.703 9.802 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.252 1.223 7.694 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.443 0.777 9.480 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.278 0.468 8.206 1.00 0.00 N ATOM 0 H HIS A 31 -0.345 4.992 7.555 1.00 0.00 H new ATOM 0 HA HIS A 31 1.263 4.689 9.949 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.006 2.786 9.535 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.119 2.948 7.794 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.882 1.196 6.680 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.177 0.346 10.145 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.824 -0.220 7.687 1.00 0.00 H new ATOM 453 N GLN A 32 2.634 4.441 6.939 1.00 0.00 N ATOM 454 CA GLN A 32 3.896 4.556 6.217 1.00 0.00 C ATOM 455 C GLN A 32 4.734 5.706 6.766 1.00 0.00 C ATOM 456 O GLN A 32 5.960 5.701 6.654 1.00 0.00 O ATOM 457 CB GLN A 32 3.636 4.765 4.724 1.00 0.00 C ATOM 458 CG GLN A 32 2.894 3.612 4.068 1.00 0.00 C ATOM 459 CD GLN A 32 3.194 3.494 2.586 1.00 0.00 C ATOM 460 OE1 GLN A 32 2.694 4.275 1.776 1.00 0.00 O ATOM 461 NE2 GLN A 32 4.013 2.513 2.224 1.00 0.00 N ATOM 0 H GLN A 32 1.829 4.226 6.351 1.00 0.00 H new ATOM 0 HA GLN A 32 4.451 3.628 6.355 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.060 5.680 4.589 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.589 4.910 4.215 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.165 2.681 4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.822 3.748 4.208 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.404 1.889 2.930 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.251 2.384 1.240 1.00 0.00 H new ATOM 470 N ARG A 33 4.065 6.689 7.358 1.00 0.00 N ATOM 471 CA ARG A 33 4.748 7.846 7.923 1.00 0.00 C ATOM 472 C ARG A 33 5.893 7.411 8.833 1.00 0.00 C ATOM 473 O ARG A 33 6.999 7.947 8.756 1.00 0.00 O ATOM 474 CB ARG A 33 3.762 8.716 8.705 1.00 0.00 C ATOM 475 CG ARG A 33 2.545 9.135 7.897 1.00 0.00 C ATOM 476 CD ARG A 33 1.989 10.467 8.376 1.00 0.00 C ATOM 477 NE ARG A 33 1.093 10.306 9.518 1.00 0.00 N ATOM 478 CZ ARG A 33 0.847 11.268 10.400 1.00 0.00 C ATOM 479 NH1 ARG A 33 1.427 12.453 10.273 1.00 0.00 N ATOM 480 NH2 ARG A 33 0.018 11.046 11.413 1.00 0.00 N ATOM 0 H ARG A 33 3.050 6.707 7.459 1.00 0.00 H new ATOM 0 HA ARG A 33 5.162 8.429 7.101 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.431 8.170 9.588 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.279 9.609 9.057 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.815 9.210 6.844 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.774 8.369 7.975 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.813 11.126 8.651 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.453 10.951 7.560 1.00 0.00 H new ATOM 0 HE ARG A 33 0.631 9.406 9.645 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.064 12.628 9.496 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.236 13.190 10.952 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.431 10.136 11.515 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.170 11.786 12.090 1.00 0.00 H new ATOM 494 N ILE A 34 5.619 6.437 9.695 1.00 0.00 N ATOM 495 CA ILE A 34 6.625 5.930 10.619 1.00 0.00 C ATOM 496 C ILE A 34 7.918 5.586 9.889 1.00 0.00 C ATOM 497 O ILE A 34 8.993 5.549 10.490 1.00 0.00 O ATOM 498 CB ILE A 34 6.123 4.682 11.368 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.955 3.511 10.397 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.811 4.981 12.078 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.175 2.158 11.038 1.00 0.00 C ATOM 0 H ILE A 34 4.709 5.984 9.772 1.00 0.00 H new ATOM 0 HA ILE A 34 6.819 6.723 11.341 1.00 0.00 H new ATOM 0 HB ILE A 34 6.864 4.405 12.118 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.952 3.544 9.971 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.656 3.631 9.571 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.470 4.089 12.603 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.961 5.788 12.795 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.061 5.281 11.346 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.040 1.375 10.291 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.187 2.106 11.439 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.457 2.017 11.846 1.00 0.00 H new ATOM 513 N HIS A 35 7.808 5.336 8.588 1.00 0.00 N ATOM 514 CA HIS A 35 8.970 4.997 7.774 1.00 0.00 C ATOM 515 C HIS A 35 9.714 6.256 7.337 1.00 0.00 C ATOM 516 O HIS A 35 10.908 6.406 7.597 1.00 0.00 O ATOM 517 CB HIS A 35 8.542 4.192 6.546 1.00 0.00 C ATOM 518 CG HIS A 35 7.876 2.894 6.884 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.315 2.063 7.893 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.795 2.286 6.341 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.535 0.998 7.954 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.604 1.110 7.024 1.00 0.00 N ATOM 0 H HIS A 35 6.927 5.362 8.075 1.00 0.00 H new ATOM 0 HA HIS A 35 9.643 4.391 8.381 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.861 4.795 5.946 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.418 3.992 5.929 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.195 2.657 5.523 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.641 0.176 8.646 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.863 0.433 6.842 1.00 0.00 H new