USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot 163:sc= 0.344 USER MOD Set 1.2: A 16 CYS SG : rot -51:sc= -0.659 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.616 K(o=-0.59,f=-6.6) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.341 K(o=-0.59,f=-4.6!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.761 K(o=-0.76,f=-4.5!) USER MOD Single : A 24 ASN : amide:sc= -0.0205 K(o=-0.021,f=-0.68) USER MOD Single : A 28 GLN : amide:sc=-0.00672 K(o=-0.0067,f=-1.1) USER MOD Single : A 30 GLN : amide:sc= -0.2 K(o=-0.2,f=-2.1!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -6.924 -8.058 -4.523 1.00 0.00 N ATOM 82 CA LYS A 9 -7.314 -6.654 -4.562 1.00 0.00 C ATOM 83 C LYS A 9 -6.799 -5.981 -5.831 1.00 0.00 C ATOM 84 O LYS A 9 -5.711 -6.281 -6.323 1.00 0.00 O ATOM 85 CB LYS A 9 -6.778 -5.920 -3.330 1.00 0.00 C ATOM 86 CG LYS A 9 -7.735 -5.935 -2.150 1.00 0.00 C ATOM 87 CD LYS A 9 -7.864 -7.326 -1.554 1.00 0.00 C ATOM 88 CE LYS A 9 -6.623 -7.710 -0.761 1.00 0.00 C ATOM 89 NZ LYS A 9 -6.888 -8.843 0.168 1.00 0.00 N ATOM 0 HA LYS A 9 -8.403 -6.605 -4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.835 -6.375 -3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.562 -4.886 -3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.383 -5.242 -1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.716 -5.584 -2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.739 -7.365 -0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.026 -8.051 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.823 -7.984 -1.449 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.274 -6.848 -0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.019 -9.075 0.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.634 -8.573 0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.197 -9.674 -0.377 1.00 0.00 H new ATOM 103 N PRO A 10 -7.597 -5.049 -6.373 1.00 0.00 N ATOM 104 CA PRO A 10 -7.242 -4.314 -7.590 1.00 0.00 C ATOM 105 C PRO A 10 -6.092 -3.338 -7.362 1.00 0.00 C ATOM 106 O PRO A 10 -5.578 -2.739 -8.307 1.00 0.00 O ATOM 107 CB PRO A 10 -8.526 -3.556 -7.934 1.00 0.00 C ATOM 108 CG PRO A 10 -9.240 -3.409 -6.635 1.00 0.00 C ATOM 109 CD PRO A 10 -8.907 -4.641 -5.839 1.00 0.00 C ATOM 0 HA PRO A 10 -6.898 -4.979 -8.382 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.306 -2.585 -8.376 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.129 -4.106 -8.657 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.919 -2.508 -6.113 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.316 -3.322 -6.788 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.857 -4.428 -4.771 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.656 -5.421 -5.974 1.00 0.00 H new ATOM 117 N TYR A 11 -5.694 -3.183 -6.105 1.00 0.00 N ATOM 118 CA TYR A 11 -4.606 -2.278 -5.754 1.00 0.00 C ATOM 119 C TYR A 11 -3.432 -3.045 -5.151 1.00 0.00 C ATOM 120 O TYR A 11 -3.545 -3.630 -4.074 1.00 0.00 O ATOM 121 CB TYR A 11 -5.096 -1.217 -4.767 1.00 0.00 C ATOM 122 CG TYR A 11 -6.293 -0.437 -5.262 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.158 0.520 -6.261 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.558 -0.656 -4.731 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.249 1.236 -6.716 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.654 0.054 -5.181 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.495 0.999 -6.173 1.00 0.00 C ATOM 128 OH TYR A 11 -9.584 1.709 -6.623 1.00 0.00 O ATOM 0 H TYR A 11 -6.108 -3.672 -5.312 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.267 -1.788 -6.666 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.352 -1.700 -3.824 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.282 -0.523 -4.558 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.184 0.707 -6.689 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.687 -1.394 -3.953 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.127 1.977 -7.492 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.631 -0.130 -4.758 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.385 1.421 -6.138 1.00 0.00 H new ATOM 138 N SER A 12 -2.305 -3.037 -5.856 1.00 0.00 N ATOM 139 CA SER A 12 -1.110 -3.734 -5.394 1.00 0.00 C ATOM 140 C SER A 12 0.100 -2.804 -5.406 1.00 0.00 C ATOM 141 O SER A 12 0.152 -1.844 -6.175 1.00 0.00 O ATOM 142 CB SER A 12 -0.837 -4.957 -6.270 1.00 0.00 C ATOM 143 OG SER A 12 -0.621 -4.581 -7.619 1.00 0.00 O ATOM 0 H SER A 12 -2.194 -2.556 -6.749 1.00 0.00 H new ATOM 0 HA SER A 12 -1.284 -4.062 -4.369 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.036 -5.490 -5.894 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.680 -5.645 -6.212 1.00 0.00 H new ATOM 0 HG SER A 12 -0.447 -5.381 -8.158 1.00 0.00 H new ATOM 149 N CYS A 13 1.072 -3.097 -4.549 1.00 0.00 N ATOM 150 CA CYS A 13 2.282 -2.290 -4.460 1.00 0.00 C ATOM 151 C CYS A 13 3.478 -3.034 -5.047 1.00 0.00 C ATOM 152 O CYS A 13 3.824 -4.126 -4.598 1.00 0.00 O ATOM 153 CB CYS A 13 2.566 -1.917 -3.003 1.00 0.00 C ATOM 154 SG CYS A 13 3.899 -0.694 -2.794 1.00 0.00 S ATOM 0 H CYS A 13 1.045 -3.888 -3.906 1.00 0.00 H new ATOM 0 HA CYS A 13 2.123 -1.379 -5.038 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.653 -1.524 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.827 -2.821 -2.452 1.00 0.00 H new ATOM 0 HG CYS A 13 3.827 -0.173 -1.605 1.00 0.00 H new ATOM 159 N ALA A 14 4.105 -2.434 -6.054 1.00 0.00 N ATOM 160 CA ALA A 14 5.262 -3.038 -6.702 1.00 0.00 C ATOM 161 C ALA A 14 6.546 -2.714 -5.945 1.00 0.00 C ATOM 162 O ALA A 14 7.608 -2.557 -6.547 1.00 0.00 O ATOM 163 CB ALA A 14 5.365 -2.567 -8.145 1.00 0.00 C ATOM 0 H ALA A 14 3.831 -1.530 -6.438 1.00 0.00 H new ATOM 0 HA ALA A 14 5.129 -4.120 -6.693 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.234 -3.026 -8.617 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.464 -2.854 -8.687 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.471 -1.482 -8.167 1.00 0.00 H new ATOM 169 N GLU A 15 6.440 -2.615 -4.624 1.00 0.00 N ATOM 170 CA GLU A 15 7.593 -2.308 -3.787 1.00 0.00 C ATOM 171 C GLU A 15 7.655 -3.242 -2.581 1.00 0.00 C ATOM 172 O GLU A 15 8.711 -3.785 -2.256 1.00 0.00 O ATOM 173 CB GLU A 15 7.537 -0.853 -3.316 1.00 0.00 C ATOM 174 CG GLU A 15 7.687 0.157 -4.441 1.00 0.00 C ATOM 175 CD GLU A 15 9.134 0.371 -4.843 1.00 0.00 C ATOM 176 OE1 GLU A 15 9.871 -0.629 -4.962 1.00 0.00 O ATOM 177 OE2 GLU A 15 9.528 1.540 -5.038 1.00 0.00 O ATOM 0 H GLU A 15 5.568 -2.743 -4.111 1.00 0.00 H new ATOM 0 HA GLU A 15 8.492 -2.455 -4.385 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.588 -0.681 -2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.326 -0.687 -2.582 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.119 -0.183 -5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.255 1.108 -4.130 1.00 0.00 H new ATOM 184 N CYS A 16 6.515 -3.424 -1.922 1.00 0.00 N ATOM 185 CA CYS A 16 6.438 -4.290 -0.753 1.00 0.00 C ATOM 186 C CYS A 16 5.468 -5.444 -0.994 1.00 0.00 C ATOM 187 O CYS A 16 5.317 -6.330 -0.152 1.00 0.00 O ATOM 188 CB CYS A 16 5.998 -3.488 0.474 1.00 0.00 C ATOM 189 SG CYS A 16 4.363 -2.704 0.303 1.00 0.00 S ATOM 0 H CYS A 16 5.632 -2.983 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 16 7.430 -4.703 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.983 -4.149 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.740 -2.715 0.675 1.00 0.00 H new ATOM 0 HG CYS A 16 4.318 -2.032 -0.809 1.00 0.00 H new ATOM 194 N LYS A 17 4.813 -5.427 -2.150 1.00 0.00 N ATOM 195 CA LYS A 17 3.860 -6.471 -2.505 1.00 0.00 C ATOM 196 C LYS A 17 2.694 -6.501 -1.521 1.00 0.00 C ATOM 197 O LYS A 17 2.329 -7.559 -1.010 1.00 0.00 O ATOM 198 CB LYS A 17 4.553 -7.835 -2.532 1.00 0.00 C ATOM 199 CG LYS A 17 5.473 -8.026 -3.726 1.00 0.00 C ATOM 200 CD LYS A 17 6.830 -7.385 -3.491 1.00 0.00 C ATOM 201 CE LYS A 17 7.896 -7.992 -4.390 1.00 0.00 C ATOM 202 NZ LYS A 17 8.538 -9.182 -3.764 1.00 0.00 N ATOM 0 H LYS A 17 4.925 -4.701 -2.857 1.00 0.00 H new ATOM 0 HA LYS A 17 3.469 -6.249 -3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.130 -7.958 -1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.795 -8.618 -2.539 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.601 -9.091 -3.921 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.013 -7.592 -4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.764 -6.313 -3.676 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.118 -7.511 -2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.448 -8.279 -5.341 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.656 -7.242 -4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.258 -9.567 -4.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.987 -8.903 -2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.817 -9.908 -3.578 1.00 0.00 H new ATOM 216 N GLU A 18 2.115 -5.333 -1.261 1.00 0.00 N ATOM 217 CA GLU A 18 0.990 -5.228 -0.339 1.00 0.00 C ATOM 218 C GLU A 18 -0.328 -5.117 -1.098 1.00 0.00 C ATOM 219 O GLU A 18 -0.346 -5.044 -2.328 1.00 0.00 O ATOM 220 CB GLU A 18 1.166 -4.015 0.578 1.00 0.00 C ATOM 221 CG GLU A 18 1.949 -4.318 1.844 1.00 0.00 C ATOM 222 CD GLU A 18 1.186 -5.210 2.804 1.00 0.00 C ATOM 223 OE1 GLU A 18 1.223 -6.445 2.622 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.550 -4.674 3.735 1.00 0.00 O ATOM 0 H GLU A 18 2.406 -4.447 -1.675 1.00 0.00 H new ATOM 0 HA GLU A 18 0.965 -6.134 0.267 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.675 -3.224 0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.183 -3.631 0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.890 -4.799 1.578 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.199 -3.383 2.344 1.00 0.00 H new ATOM 231 N THR A 19 -1.432 -5.108 -0.358 1.00 0.00 N ATOM 232 CA THR A 19 -2.756 -5.009 -0.960 1.00 0.00 C ATOM 233 C THR A 19 -3.601 -3.950 -0.260 1.00 0.00 C ATOM 234 O THR A 19 -3.482 -3.746 0.948 1.00 0.00 O ATOM 235 CB THR A 19 -3.498 -6.357 -0.910 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.414 -6.915 0.406 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.914 -7.335 -1.918 1.00 0.00 C ATOM 0 H THR A 19 -1.436 -5.168 0.660 1.00 0.00 H new ATOM 0 HA THR A 19 -2.609 -4.722 -2.001 1.00 0.00 H new ATOM 0 HB THR A 19 -4.543 -6.179 -1.163 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.890 -7.771 0.429 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.455 -8.280 -1.864 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.007 -6.921 -2.922 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.862 -7.506 -1.692 1.00 0.00 H new ATOM 245 N PHE A 20 -4.454 -3.280 -1.027 1.00 0.00 N ATOM 246 CA PHE A 20 -5.320 -2.241 -0.479 1.00 0.00 C ATOM 247 C PHE A 20 -6.729 -2.350 -1.053 1.00 0.00 C ATOM 248 O PHE A 20 -6.909 -2.582 -2.248 1.00 0.00 O ATOM 249 CB PHE A 20 -4.741 -0.856 -0.777 1.00 0.00 C ATOM 250 CG PHE A 20 -3.266 -0.753 -0.512 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.347 -1.106 -1.486 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.800 -0.302 0.712 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.990 -1.012 -1.244 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.443 -0.206 0.960 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.537 -0.561 -0.020 1.00 0.00 C ATOM 0 H PHE A 20 -4.565 -3.437 -2.029 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.375 -2.380 0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.933 -0.608 -1.821 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.263 -0.115 -0.172 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.695 -1.459 -2.446 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.504 -0.022 1.481 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.284 -1.291 -2.012 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.092 0.146 1.919 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.523 -0.486 0.171 1.00 0.00 H new ATOM 265 N SER A 21 -7.727 -2.181 -0.191 1.00 0.00 N ATOM 266 CA SER A 21 -9.121 -2.265 -0.609 1.00 0.00 C ATOM 267 C SER A 21 -9.498 -1.073 -1.484 1.00 0.00 C ATOM 268 O SER A 21 -10.234 -1.214 -2.460 1.00 0.00 O ATOM 269 CB SER A 21 -10.040 -2.326 0.613 1.00 0.00 C ATOM 270 OG SER A 21 -9.904 -1.164 1.412 1.00 0.00 O ATOM 0 H SER A 21 -7.596 -1.985 0.801 1.00 0.00 H new ATOM 0 HA SER A 21 -9.245 -3.177 -1.193 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.075 -2.429 0.288 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.803 -3.209 1.206 1.00 0.00 H new ATOM 0 HG SER A 21 -10.503 -1.227 2.185 1.00 0.00 H new ATOM 276 N ASP A 22 -8.988 0.100 -1.125 1.00 0.00 N ATOM 277 CA ASP A 22 -9.269 1.318 -1.877 1.00 0.00 C ATOM 278 C ASP A 22 -7.996 1.875 -2.505 1.00 0.00 C ATOM 279 O ASP A 22 -6.898 1.382 -2.248 1.00 0.00 O ATOM 280 CB ASP A 22 -9.906 2.369 -0.966 1.00 0.00 C ATOM 281 CG ASP A 22 -11.403 2.181 -0.823 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.819 1.298 -0.043 1.00 0.00 O ATOM 283 OD2 ASP A 22 -12.160 2.917 -1.490 1.00 0.00 O ATOM 0 H ASP A 22 -8.378 0.233 -0.318 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.967 1.070 -2.676 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.441 2.322 0.019 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.704 3.363 -1.366 1.00 0.00 H new ATOM 288 N ASN A 23 -8.151 2.905 -3.331 1.00 0.00 N ATOM 289 CA ASN A 23 -7.014 3.528 -3.998 1.00 0.00 C ATOM 290 C ASN A 23 -6.327 4.533 -3.078 1.00 0.00 C ATOM 291 O ASN A 23 -5.103 4.543 -2.957 1.00 0.00 O ATOM 292 CB ASN A 23 -7.467 4.223 -5.283 1.00 0.00 C ATOM 293 CG ASN A 23 -6.585 5.402 -5.645 1.00 0.00 C ATOM 294 OD1 ASN A 23 -6.612 6.439 -4.981 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.798 5.249 -6.703 1.00 0.00 N ATOM 0 H ASN A 23 -9.053 3.326 -3.554 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.299 2.745 -4.250 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.462 3.504 -6.102 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.495 4.565 -5.165 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.183 6.008 -6.995 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.808 4.372 -7.224 1.00 0.00 H new ATOM 302 N ASN A 24 -7.125 5.376 -2.431 1.00 0.00 N ATOM 303 CA ASN A 24 -6.595 6.385 -1.522 1.00 0.00 C ATOM 304 C ASN A 24 -5.454 5.816 -0.684 1.00 0.00 C ATOM 305 O ASN A 24 -4.422 6.463 -0.502 1.00 0.00 O ATOM 306 CB ASN A 24 -7.703 6.908 -0.605 1.00 0.00 C ATOM 307 CG ASN A 24 -7.295 8.167 0.134 1.00 0.00 C ATOM 308 OD1 ASN A 24 -6.445 8.130 1.024 1.00 0.00 O ATOM 309 ND2 ASN A 24 -7.901 9.291 -0.232 1.00 0.00 N ATOM 0 H ASN A 24 -8.141 5.380 -2.519 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.208 7.210 -2.120 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.596 7.111 -1.197 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.968 6.136 0.117 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.668 10.170 0.230 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.600 9.275 -0.975 1.00 0.00 H new ATOM 316 N ARG A 25 -5.645 4.602 -0.179 1.00 0.00 N ATOM 317 CA ARG A 25 -4.632 3.947 0.640 1.00 0.00 C ATOM 318 C ARG A 25 -3.366 3.683 -0.170 1.00 0.00 C ATOM 319 O ARG A 25 -2.253 3.889 0.314 1.00 0.00 O ATOM 320 CB ARG A 25 -5.174 2.631 1.202 1.00 0.00 C ATOM 321 CG ARG A 25 -5.918 2.792 2.518 1.00 0.00 C ATOM 322 CD ARG A 25 -6.152 1.450 3.193 1.00 0.00 C ATOM 323 NE ARG A 25 -4.914 0.878 3.716 1.00 0.00 N ATOM 324 CZ ARG A 25 -4.265 1.366 4.767 1.00 0.00 C ATOM 325 NH1 ARG A 25 -4.734 2.431 5.404 1.00 0.00 N ATOM 326 NH2 ARG A 25 -3.144 0.790 5.183 1.00 0.00 N ATOM 0 H ARG A 25 -6.492 4.052 -0.322 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.382 4.612 1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.843 2.181 0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.345 1.938 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.347 3.440 3.183 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.875 3.282 2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.867 1.573 4.007 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.598 0.758 2.479 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.527 0.059 3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.595 2.877 5.087 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.234 2.804 6.211 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.780 -0.029 4.695 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.647 1.166 5.990 1.00 0.00 H new ATOM 340 N LEU A 26 -3.545 3.226 -1.405 1.00 0.00 N ATOM 341 CA LEU A 26 -2.417 2.933 -2.282 1.00 0.00 C ATOM 342 C LEU A 26 -1.617 4.197 -2.581 1.00 0.00 C ATOM 343 O LEU A 26 -0.387 4.193 -2.529 1.00 0.00 O ATOM 344 CB LEU A 26 -2.910 2.307 -3.588 1.00 0.00 C ATOM 345 CG LEU A 26 -1.827 1.850 -4.565 1.00 0.00 C ATOM 346 CD1 LEU A 26 -1.134 0.600 -4.047 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.422 1.600 -5.943 1.00 0.00 C ATOM 0 H LEU A 26 -4.460 3.051 -1.821 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.765 2.225 -1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.535 1.448 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.547 3.031 -4.096 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.084 2.643 -4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.366 0.289 -4.756 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.673 0.813 -3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.865 -0.200 -3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.636 1.275 -6.625 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.186 0.825 -5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.871 2.520 -6.318 1.00 0.00 H new ATOM 359 N VAL A 27 -2.324 5.278 -2.893 1.00 0.00 N ATOM 360 CA VAL A 27 -1.681 6.551 -3.197 1.00 0.00 C ATOM 361 C VAL A 27 -0.813 7.019 -2.035 1.00 0.00 C ATOM 362 O VAL A 27 0.391 7.223 -2.190 1.00 0.00 O ATOM 363 CB VAL A 27 -2.719 7.642 -3.520 1.00 0.00 C ATOM 364 CG1 VAL A 27 -2.032 8.975 -3.775 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.566 7.233 -4.716 1.00 0.00 C ATOM 0 H VAL A 27 -3.343 5.298 -2.942 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.053 6.387 -4.073 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.377 7.759 -2.659 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.782 9.733 -4.002 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.472 9.272 -2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.349 8.877 -4.619 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.294 8.015 -4.931 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.923 7.087 -5.584 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.088 6.303 -4.491 1.00 0.00 H new ATOM 375 N GLN A 28 -1.432 7.187 -0.871 1.00 0.00 N ATOM 376 CA GLN A 28 -0.715 7.632 0.318 1.00 0.00 C ATOM 377 C GLN A 28 0.400 6.656 0.678 1.00 0.00 C ATOM 378 O GLN A 28 1.511 7.065 1.018 1.00 0.00 O ATOM 379 CB GLN A 28 -1.680 7.779 1.496 1.00 0.00 C ATOM 380 CG GLN A 28 -2.418 9.108 1.516 1.00 0.00 C ATOM 381 CD GLN A 28 -3.246 9.297 2.772 1.00 0.00 C ATOM 382 OE1 GLN A 28 -3.000 8.656 3.794 1.00 0.00 O ATOM 383 NE2 GLN A 28 -4.235 10.180 2.701 1.00 0.00 N ATOM 0 H GLN A 28 -2.428 7.022 -0.726 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.268 8.602 0.100 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.408 6.969 1.461 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.124 7.668 2.427 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.697 9.921 1.435 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.068 9.171 0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.403 10.689 1.833 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.827 10.349 3.514 1.00 0.00 H new ATOM 392 N HIS A 29 0.097 5.364 0.602 1.00 0.00 N ATOM 393 CA HIS A 29 1.075 4.329 0.919 1.00 0.00 C ATOM 394 C HIS A 29 2.304 4.449 0.023 1.00 0.00 C ATOM 395 O HIS A 29 3.432 4.518 0.509 1.00 0.00 O ATOM 396 CB HIS A 29 0.450 2.942 0.765 1.00 0.00 C ATOM 397 CG HIS A 29 1.454 1.832 0.739 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.817 1.119 1.862 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.173 1.312 -0.283 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.716 0.209 1.533 1.00 0.00 C ATOM 401 NE2 HIS A 29 2.949 0.305 0.236 1.00 0.00 N ATOM 0 H HIS A 29 -0.818 5.009 0.324 1.00 0.00 H new ATOM 0 HA HIS A 29 1.388 4.465 1.954 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.245 2.773 1.587 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.133 2.915 -0.156 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.449 1.271 2.801 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.142 1.630 -1.315 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.181 -0.493 2.209 1.00 0.00 H new ATOM 409 N GLN A 30 2.075 4.472 -1.286 1.00 0.00 N ATOM 410 CA GLN A 30 3.164 4.583 -2.249 1.00 0.00 C ATOM 411 C GLN A 30 4.194 5.610 -1.791 1.00 0.00 C ATOM 412 O GLN A 30 5.397 5.344 -1.796 1.00 0.00 O ATOM 413 CB GLN A 30 2.619 4.968 -3.625 1.00 0.00 C ATOM 414 CG GLN A 30 2.084 3.788 -4.420 1.00 0.00 C ATOM 415 CD GLN A 30 2.212 3.987 -5.918 1.00 0.00 C ATOM 416 OE1 GLN A 30 3.044 4.766 -6.383 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.387 3.281 -6.682 1.00 0.00 N ATOM 0 H GLN A 30 1.146 4.415 -1.704 1.00 0.00 H new ATOM 0 HA GLN A 30 3.654 3.612 -2.319 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.822 5.701 -3.499 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.410 5.452 -4.197 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.622 2.886 -4.130 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.036 3.629 -4.167 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.713 2.647 -6.254 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.428 3.373 -7.697 1.00 0.00 H new ATOM 426 N LYS A 31 3.716 6.785 -1.396 1.00 0.00 N ATOM 427 CA LYS A 31 4.594 7.853 -0.934 1.00 0.00 C ATOM 428 C LYS A 31 5.501 7.363 0.190 1.00 0.00 C ATOM 429 O LYS A 31 6.664 7.755 0.277 1.00 0.00 O ATOM 430 CB LYS A 31 3.768 9.048 -0.453 1.00 0.00 C ATOM 431 CG LYS A 31 2.823 9.598 -1.507 1.00 0.00 C ATOM 432 CD LYS A 31 1.848 10.601 -0.914 1.00 0.00 C ATOM 433 CE LYS A 31 0.731 10.937 -1.890 1.00 0.00 C ATOM 434 NZ LYS A 31 -0.472 11.470 -1.193 1.00 0.00 N ATOM 0 H LYS A 31 2.724 7.022 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 31 5.218 8.164 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.190 8.751 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.444 9.841 -0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.399 10.075 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.269 8.778 -1.964 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.421 10.196 0.004 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.382 11.512 -0.643 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.088 11.672 -2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.459 10.044 -2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.211 11.687 -1.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.828 10.759 -0.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.219 12.337 -0.677 1.00 0.00 H new ATOM 448 N MET A 32 4.961 6.504 1.049 1.00 0.00 N ATOM 449 CA MET A 32 5.724 5.959 2.166 1.00 0.00 C ATOM 450 C MET A 32 7.063 5.406 1.691 1.00 0.00 C ATOM 451 O MET A 32 8.035 5.370 2.447 1.00 0.00 O ATOM 452 CB MET A 32 4.925 4.860 2.869 1.00 0.00 C ATOM 453 CG MET A 32 5.261 4.713 4.344 1.00 0.00 C ATOM 454 SD MET A 32 5.033 3.028 4.943 1.00 0.00 S ATOM 455 CE MET A 32 3.644 3.248 6.053 1.00 0.00 C ATOM 0 H MET A 32 3.999 6.171 0.993 1.00 0.00 H new ATOM 0 HA MET A 32 5.915 6.767 2.872 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.861 5.074 2.767 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.109 3.910 2.366 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.295 5.017 4.509 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.634 5.389 4.925 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.383 2.290 6.503 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.913 3.956 6.837 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.790 3.631 5.495 1.00 0.00 H new ATOM 465 N HIS A 33 7.109 4.975 0.434 1.00 0.00 N ATOM 466 CA HIS A 33 8.331 4.424 -0.141 1.00 0.00 C ATOM 467 C HIS A 33 9.208 5.531 -0.717 1.00 0.00 C ATOM 468 O HIS A 33 10.074 5.280 -1.556 1.00 0.00 O ATOM 469 CB HIS A 33 7.992 3.407 -1.231 1.00 0.00 C ATOM 470 CG HIS A 33 7.332 2.167 -0.710 1.00 0.00 C ATOM 471 ND1 HIS A 33 8.037 1.065 -0.275 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.023 1.860 -0.554 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.191 0.133 0.125 1.00 0.00 C ATOM 474 NE2 HIS A 33 5.962 0.590 -0.034 1.00 0.00 N ATOM 0 H HIS A 33 6.315 4.997 -0.205 1.00 0.00 H new ATOM 0 HA HIS A 33 8.884 3.924 0.654 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.336 3.877 -1.964 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.907 3.129 -1.754 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.183 2.495 -0.794 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.459 -0.838 0.516 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.107 0.082 0.192 1.00 0.00 H new