USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 16 LYS NZ :NH3+ 143:sc= 0.0594 (180deg=-0.204) USER MOD Set 1.2: A 20 HIS : no HE2:sc= -0.541 K(o=-0.48,f=-3.9) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= 1.17 (180deg=1.11) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 1.138 -9.247 8.111 1.00 0.00 N ATOM 108 CA ALA A 8 2.117 -8.943 9.143 1.00 0.00 C ATOM 109 C ALA A 8 3.428 -8.590 8.495 1.00 0.00 C ATOM 110 O ALA A 8 4.286 -7.957 9.103 1.00 0.00 O ATOM 111 CB ALA A 8 2.287 -10.115 10.110 1.00 0.00 C ATOM 0 HA ALA A 8 1.762 -8.093 9.726 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.025 -9.856 10.869 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.333 -10.332 10.591 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.624 -10.994 9.561 1.00 0.00 H new ATOM 117 N ASP A 9 3.559 -8.988 7.229 1.00 0.00 N ATOM 118 CA ASP A 9 4.750 -8.718 6.422 1.00 0.00 C ATOM 119 C ASP A 9 5.058 -7.237 6.430 1.00 0.00 C ATOM 120 O ASP A 9 6.214 -6.828 6.375 1.00 0.00 O ATOM 121 CB ASP A 9 4.534 -9.181 4.979 1.00 0.00 C ATOM 122 CG ASP A 9 4.097 -10.624 4.890 1.00 0.00 C ATOM 123 OD1 ASP A 9 4.966 -11.513 4.862 1.00 0.00 O ATOM 124 OD2 ASP A 9 2.877 -10.875 4.858 1.00 0.00 O ATOM 0 H ASP A 9 2.838 -9.510 6.731 1.00 0.00 H new ATOM 0 HA ASP A 9 5.588 -9.267 6.853 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.782 -8.548 4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.459 -9.050 4.417 1.00 0.00 H new ATOM 129 N ALA A 10 4.001 -6.443 6.478 1.00 0.00 N ATOM 130 CA ALA A 10 4.122 -4.977 6.560 1.00 0.00 C ATOM 131 C ALA A 10 5.053 -4.547 7.705 1.00 0.00 C ATOM 132 O ALA A 10 5.873 -3.645 7.545 1.00 0.00 O ATOM 133 CB ALA A 10 2.750 -4.330 6.736 1.00 0.00 C ATOM 0 H ALA A 10 3.039 -6.782 6.462 1.00 0.00 H new ATOM 0 HA ALA A 10 4.559 -4.637 5.621 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.863 -3.247 6.794 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.116 -4.583 5.886 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.290 -4.697 7.654 1.00 0.00 H new ATOM 139 N GLU A 11 4.945 -5.220 8.844 1.00 0.00 N ATOM 140 CA GLU A 11 5.758 -4.884 10.012 1.00 0.00 C ATOM 141 C GLU A 11 7.130 -5.547 9.924 1.00 0.00 C ATOM 142 O GLU A 11 8.097 -5.085 10.528 1.00 0.00 O ATOM 143 CB GLU A 11 5.045 -5.287 11.305 1.00 0.00 C ATOM 144 CG GLU A 11 3.718 -4.573 11.518 1.00 0.00 C ATOM 145 CD GLU A 11 3.009 -5.026 12.771 1.00 0.00 C ATOM 146 OE1 GLU A 11 3.175 -4.375 13.824 1.00 0.00 O ATOM 147 OE2 GLU A 11 2.284 -6.037 12.715 1.00 0.00 O ATOM 0 H GLU A 11 4.304 -6.001 8.986 1.00 0.00 H new ATOM 0 HA GLU A 11 5.901 -3.804 10.026 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.871 -6.363 11.294 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.700 -5.079 12.151 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.893 -3.498 11.572 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.073 -4.748 10.657 1.00 0.00 H new ATOM 154 N LEU A 12 7.204 -6.625 9.160 1.00 0.00 N ATOM 155 CA LEU A 12 8.473 -7.334 8.943 1.00 0.00 C ATOM 156 C LEU A 12 9.397 -6.475 8.097 1.00 0.00 C ATOM 157 O LEU A 12 10.559 -6.248 8.447 1.00 0.00 O ATOM 158 CB LEU A 12 8.252 -8.700 8.248 1.00 0.00 C ATOM 159 CG LEU A 12 7.871 -9.893 9.150 1.00 0.00 C ATOM 160 CD1 LEU A 12 6.726 -9.547 10.085 1.00 0.00 C ATOM 161 CD2 LEU A 12 7.499 -11.091 8.292 1.00 0.00 C ATOM 0 H LEU A 12 6.405 -7.035 8.676 1.00 0.00 H new ATOM 0 HA LEU A 12 8.925 -7.522 9.917 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.468 -8.577 7.501 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.165 -8.959 7.712 1.00 0.00 H new ATOM 0 HG LEU A 12 8.737 -10.138 9.764 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.487 -10.412 10.703 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.017 -8.713 10.724 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.850 -9.267 9.500 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.231 -11.930 8.935 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.651 -10.835 7.657 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.348 -11.369 7.668 1.00 0.00 H new ATOM 173 N GLN A 13 8.860 -5.977 6.992 1.00 0.00 N ATOM 174 CA GLN A 13 9.611 -5.116 6.092 1.00 0.00 C ATOM 175 C GLN A 13 9.966 -3.807 6.776 1.00 0.00 C ATOM 176 O GLN A 13 10.992 -3.190 6.472 1.00 0.00 O ATOM 177 CB GLN A 13 8.811 -4.834 4.820 1.00 0.00 C ATOM 178 CG GLN A 13 8.498 -6.070 3.999 1.00 0.00 C ATOM 179 CD GLN A 13 7.669 -5.748 2.776 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.204 -5.446 1.708 1.00 0.00 O ATOM 181 NE2 GLN A 13 6.361 -5.805 2.920 1.00 0.00 N ATOM 0 H GLN A 13 7.900 -6.157 6.697 1.00 0.00 H new ATOM 0 HA GLN A 13 10.531 -5.634 5.821 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.876 -4.346 5.093 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.369 -4.131 4.201 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.429 -6.544 3.690 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.964 -6.790 4.619 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.958 -6.059 3.822 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.751 -5.595 2.130 1.00 0.00 H new ATOM 190 N ARG A 14 9.127 -3.387 7.713 1.00 0.00 N ATOM 191 CA ARG A 14 9.380 -2.149 8.423 1.00 0.00 C ATOM 192 C ARG A 14 10.441 -2.341 9.498 1.00 0.00 C ATOM 193 O ARG A 14 11.122 -1.392 9.873 1.00 0.00 O ATOM 194 CB ARG A 14 8.110 -1.555 9.045 1.00 0.00 C ATOM 195 CG ARG A 14 8.334 -0.146 9.565 1.00 0.00 C ATOM 196 CD ARG A 14 7.118 0.425 10.261 1.00 0.00 C ATOM 197 NE ARG A 14 7.338 1.826 10.616 1.00 0.00 N ATOM 198 CZ ARG A 14 7.583 2.272 11.851 1.00 0.00 C ATOM 199 NH1 ARG A 14 7.610 1.430 12.877 1.00 0.00 N ATOM 200 NH2 ARG A 14 7.813 3.563 12.050 1.00 0.00 N ATOM 0 H ARG A 14 8.279 -3.879 7.993 1.00 0.00 H new ATOM 0 HA ARG A 14 9.745 -1.440 7.680 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.313 -1.544 8.301 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.774 -2.193 9.862 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.175 -0.149 10.258 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.609 0.503 8.734 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.247 0.342 9.610 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.901 -0.154 11.159 1.00 0.00 H new ATOM 0 HE ARG A 14 7.302 2.514 9.864 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.443 0.435 12.725 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.798 1.778 13.817 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.802 4.210 11.262 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.001 3.908 12.991 1.00 0.00 H new ATOM 214 N LEU A 15 10.602 -3.567 9.983 1.00 0.00 N ATOM 215 CA LEU A 15 11.599 -3.842 11.008 1.00 0.00 C ATOM 216 C LEU A 15 12.992 -3.645 10.427 1.00 0.00 C ATOM 217 O LEU A 15 13.888 -3.108 11.084 1.00 0.00 O ATOM 218 CB LEU A 15 11.443 -5.270 11.547 1.00 0.00 C ATOM 219 CG LEU A 15 12.289 -5.611 12.772 1.00 0.00 C ATOM 220 CD1 LEU A 15 11.834 -4.799 13.976 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.222 -7.101 13.070 1.00 0.00 C ATOM 0 H LEU A 15 10.060 -4.379 9.686 1.00 0.00 H new ATOM 0 HA LEU A 15 11.453 -3.150 11.838 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.394 -5.432 11.796 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.693 -5.969 10.749 1.00 0.00 H new ATOM 0 HG LEU A 15 13.326 -5.353 12.558 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.447 -5.054 14.840 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.938 -3.736 13.758 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.790 -5.024 14.193 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.831 -7.325 13.946 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.188 -7.387 13.264 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.599 -7.661 12.214 1.00 0.00 H new ATOM 233 N LYS A 16 13.158 -4.066 9.180 1.00 0.00 N ATOM 234 CA LYS A 16 14.420 -3.875 8.472 1.00 0.00 C ATOM 235 C LYS A 16 14.606 -2.388 8.165 1.00 0.00 C ATOM 236 O LYS A 16 15.725 -1.873 8.148 1.00 0.00 O ATOM 237 CB LYS A 16 14.464 -4.712 7.177 1.00 0.00 C ATOM 238 CG LYS A 16 15.762 -4.569 6.394 1.00 0.00 C ATOM 239 CD LYS A 16 15.780 -5.473 5.171 1.00 0.00 C ATOM 240 CE LYS A 16 17.034 -5.255 4.334 1.00 0.00 C ATOM 241 NZ LYS A 16 18.278 -5.469 5.117 1.00 0.00 N ATOM 0 H LYS A 16 12.437 -4.541 8.637 1.00 0.00 H new ATOM 0 HA LYS A 16 15.237 -4.217 9.107 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.317 -5.762 7.430 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.631 -4.419 6.538 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.887 -3.532 6.083 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.606 -4.812 7.040 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.729 -6.515 5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.897 -5.281 4.562 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.022 -5.935 3.482 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.029 -4.241 3.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.994 -5.922 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.638 -4.553 5.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 18.074 -6.082 5.932 1.00 0.00 H new ATOM 255 N ASN A 17 13.487 -1.699 7.959 1.00 0.00 N ATOM 256 CA ASN A 17 13.505 -0.252 7.706 1.00 0.00 C ATOM 257 C ASN A 17 13.983 0.475 8.953 1.00 0.00 C ATOM 258 O ASN A 17 14.834 1.361 8.881 1.00 0.00 O ATOM 259 CB ASN A 17 12.113 0.263 7.293 1.00 0.00 C ATOM 260 CG ASN A 17 12.089 1.769 7.080 1.00 0.00 C ATOM 261 OD1 ASN A 17 11.843 2.536 8.008 1.00 0.00 O ATOM 262 ND2 ASN A 17 12.332 2.198 5.858 1.00 0.00 N ATOM 0 H ASN A 17 12.555 -2.114 7.961 1.00 0.00 H new ATOM 0 HA ASN A 17 14.190 -0.055 6.881 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.802 -0.236 6.375 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.388 -0.004 8.062 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.320 3.198 5.657 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.532 1.530 5.113 1.00 0.00 H new ATOM 269 N GLU A 18 13.437 0.070 10.103 1.00 0.00 N ATOM 270 CA GLU A 18 13.830 0.621 11.392 1.00 0.00 C ATOM 271 C GLU A 18 15.326 0.492 11.596 1.00 0.00 C ATOM 272 O GLU A 18 15.982 1.426 12.066 1.00 0.00 O ATOM 273 CB GLU A 18 13.088 -0.092 12.525 1.00 0.00 C ATOM 274 CG GLU A 18 11.663 0.389 12.736 1.00 0.00 C ATOM 275 CD GLU A 18 11.614 1.807 13.261 1.00 0.00 C ATOM 276 OE1 GLU A 18 12.203 2.064 14.337 1.00 0.00 O ATOM 277 OE2 GLU A 18 10.994 2.664 12.621 1.00 0.00 O ATOM 0 H GLU A 18 12.713 -0.646 10.161 1.00 0.00 H new ATOM 0 HA GLU A 18 13.565 1.678 11.404 1.00 0.00 H new ATOM 0 HB2 GLU A 18 13.071 -1.162 12.316 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.646 0.043 13.451 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.118 0.333 11.794 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.157 -0.275 13.437 1.00 0.00 H new ATOM 284 N ARG A 19 15.869 -0.664 11.231 1.00 0.00 N ATOM 285 CA ARG A 19 17.301 -0.894 11.360 1.00 0.00 C ATOM 286 C ARG A 19 18.078 0.006 10.407 1.00 0.00 C ATOM 287 O ARG A 19 19.105 0.544 10.773 1.00 0.00 O ATOM 288 CB ARG A 19 17.676 -2.372 11.138 1.00 0.00 C ATOM 289 CG ARG A 19 19.168 -2.641 11.293 1.00 0.00 C ATOM 290 CD ARG A 19 19.482 -4.126 11.270 1.00 0.00 C ATOM 291 NE ARG A 19 20.929 -4.378 11.313 1.00 0.00 N ATOM 292 CZ ARG A 19 21.501 -5.394 11.969 1.00 0.00 C ATOM 293 NH1 ARG A 19 20.758 -6.241 12.672 1.00 0.00 N ATOM 294 NH2 ARG A 19 22.820 -5.554 11.929 1.00 0.00 N ATOM 0 H ARG A 19 15.344 -1.449 10.847 1.00 0.00 H new ATOM 0 HA ARG A 19 17.576 -0.643 12.384 1.00 0.00 H new ATOM 0 HB2 ARG A 19 17.126 -2.990 11.847 1.00 0.00 H new ATOM 0 HB3 ARG A 19 17.360 -2.675 10.140 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.712 -2.143 10.490 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.519 -2.210 12.231 1.00 0.00 H new ATOM 0 HD2 ARG A 19 19.003 -4.612 12.120 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.062 -4.573 10.369 1.00 0.00 H new ATOM 0 HE ARG A 19 21.539 -3.735 10.808 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.746 -6.119 12.714 1.00 0.00 H new ATOM 0 HH12 ARG A 19 21.199 -7.014 13.170 1.00 0.00 H new ATOM 0 HH21 ARG A 19 23.397 -4.902 11.398 1.00 0.00 H new ATOM 0 HH22 ARG A 19 23.255 -6.329 12.430 1.00 0.00 H new ATOM 308 N HIS A 20 17.573 0.175 9.179 1.00 0.00 N ATOM 309 CA HIS A 20 18.224 1.065 8.198 1.00 0.00 C ATOM 310 C HIS A 20 18.283 2.490 8.731 1.00 0.00 C ATOM 311 O HIS A 20 19.293 3.176 8.590 1.00 0.00 O ATOM 312 CB HIS A 20 17.492 1.054 6.847 1.00 0.00 C ATOM 313 CG HIS A 20 17.605 -0.229 6.085 1.00 0.00 C ATOM 314 ND1 HIS A 20 16.983 -0.435 4.873 1.00 0.00 N ATOM 315 CD2 HIS A 20 18.266 -1.380 6.363 1.00 0.00 C ATOM 316 CE1 HIS A 20 17.251 -1.644 4.440 1.00 0.00 C ATOM 317 NE2 HIS A 20 18.030 -2.243 5.323 1.00 0.00 N ATOM 0 H HIS A 20 16.728 -0.284 8.840 1.00 0.00 H new ATOM 0 HA HIS A 20 19.236 0.690 8.042 1.00 0.00 H new ATOM 0 HB2 HIS A 20 16.437 1.267 7.019 1.00 0.00 H new ATOM 0 HB3 HIS A 20 17.884 1.863 6.230 1.00 0.00 H new ATOM 0 HD1 HIS A 20 16.403 0.248 4.387 1.00 0.00 H new ATOM 0 HD2 HIS A 20 18.866 -1.580 7.239 1.00 0.00 H new ATOM 0 HE1 HIS A 20 16.895 -2.077 3.517 1.00 0.00 H new ATOM 325 N GLU A 21 17.190 2.920 9.347 1.00 0.00 N ATOM 326 CA GLU A 21 17.103 4.256 9.945 1.00 0.00 C ATOM 327 C GLU A 21 18.215 4.440 10.983 1.00 0.00 C ATOM 328 O GLU A 21 18.913 5.459 10.999 1.00 0.00 O ATOM 329 CB GLU A 21 15.718 4.459 10.597 1.00 0.00 C ATOM 330 CG GLU A 21 15.513 5.823 11.234 1.00 0.00 C ATOM 331 CD GLU A 21 15.571 6.951 10.234 1.00 0.00 C ATOM 332 OE1 GLU A 21 15.007 6.808 9.133 1.00 0.00 O ATOM 333 OE2 GLU A 21 16.161 8.000 10.552 1.00 0.00 O ATOM 0 H GLU A 21 16.342 2.362 9.449 1.00 0.00 H new ATOM 0 HA GLU A 21 17.230 5.003 9.161 1.00 0.00 H new ATOM 0 HB2 GLU A 21 14.949 4.307 9.840 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.573 3.692 11.358 1.00 0.00 H new ATOM 0 HG2 GLU A 21 14.547 5.841 11.739 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.275 5.981 11.997 1.00 0.00 H new ATOM 340 N GLU A 22 18.388 3.426 11.818 1.00 0.00 N ATOM 341 CA GLU A 22 19.409 3.451 12.864 1.00 0.00 C ATOM 342 C GLU A 22 20.801 3.187 12.285 1.00 0.00 C ATOM 343 O GLU A 22 21.810 3.556 12.883 1.00 0.00 O ATOM 344 CB GLU A 22 19.086 2.438 13.970 1.00 0.00 C ATOM 345 CG GLU A 22 17.797 2.745 14.725 1.00 0.00 C ATOM 346 CD GLU A 22 17.553 1.796 15.877 1.00 0.00 C ATOM 347 OE1 GLU A 22 16.663 0.921 15.764 1.00 0.00 O ATOM 348 OE2 GLU A 22 18.247 1.918 16.905 1.00 0.00 O ATOM 0 H GLU A 22 17.833 2.570 11.794 1.00 0.00 H new ATOM 0 HA GLU A 22 19.408 4.449 13.302 1.00 0.00 H new ATOM 0 HB2 GLU A 22 19.011 1.444 13.529 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.914 2.411 14.678 1.00 0.00 H new ATOM 0 HG2 GLU A 22 17.837 3.766 15.104 1.00 0.00 H new ATOM 0 HG3 GLU A 22 16.956 2.694 14.034 1.00 0.00 H new ATOM 355 N ALA A 23 20.839 2.593 11.102 1.00 0.00 N ATOM 356 CA ALA A 23 22.101 2.265 10.436 1.00 0.00 C ATOM 357 C ALA A 23 22.677 3.503 9.788 1.00 0.00 C ATOM 358 O ALA A 23 23.895 3.698 9.749 1.00 0.00 O ATOM 359 CB ALA A 23 21.900 1.171 9.387 1.00 0.00 C ATOM 0 H ALA A 23 20.007 2.325 10.576 1.00 0.00 H new ATOM 0 HA ALA A 23 22.798 1.892 11.187 1.00 0.00 H new ATOM 0 HB1 ALA A 23 22.853 0.947 8.908 1.00 0.00 H new ATOM 0 HB2 ALA A 23 21.515 0.272 9.868 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.188 1.513 8.636 1.00 0.00 H new ATOM 365 N GLU A 24 21.793 4.341 9.274 1.00 0.00 N ATOM 366 CA GLU A 24 22.206 5.589 8.655 1.00 0.00 C ATOM 367 C GLU A 24 22.822 6.488 9.716 1.00 0.00 C ATOM 368 O GLU A 24 23.843 7.139 9.485 1.00 0.00 O ATOM 369 CB GLU A 24 21.017 6.288 7.975 1.00 0.00 C ATOM 370 CG GLU A 24 21.433 7.325 6.952 1.00 0.00 C ATOM 371 CD GLU A 24 22.208 6.712 5.809 1.00 0.00 C ATOM 372 OE1 GLU A 24 21.579 6.312 4.810 1.00 0.00 O ATOM 373 OE2 GLU A 24 23.452 6.611 5.912 1.00 0.00 O ATOM 0 H GLU A 24 20.786 4.180 9.273 1.00 0.00 H new ATOM 0 HA GLU A 24 22.945 5.377 7.883 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.394 5.538 7.488 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.402 6.767 8.737 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.547 7.826 6.562 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.043 8.088 7.436 1.00 0.00 H new ATOM 380 N LEU A 25 22.199 6.496 10.889 1.00 0.00 N ATOM 381 CA LEU A 25 22.691 7.258 12.027 1.00 0.00 C ATOM 382 C LEU A 25 24.079 6.773 12.451 1.00 0.00 C ATOM 383 O LEU A 25 24.955 7.579 12.774 1.00 0.00 O ATOM 384 CB LEU A 25 21.716 7.148 13.200 1.00 0.00 C ATOM 385 CG LEU A 25 20.296 7.653 12.932 1.00 0.00 C ATOM 386 CD1 LEU A 25 19.401 7.394 14.133 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.310 9.136 12.587 1.00 0.00 C ATOM 0 H LEU A 25 21.342 5.976 11.076 1.00 0.00 H new ATOM 0 HA LEU A 25 22.770 8.303 11.727 1.00 0.00 H new ATOM 0 HB2 LEU A 25 21.659 6.103 13.504 1.00 0.00 H new ATOM 0 HB3 LEU A 25 22.126 7.704 14.043 1.00 0.00 H new ATOM 0 HG LEU A 25 19.894 7.106 12.079 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.396 7.760 13.923 1.00 0.00 H new ATOM 0 HD12 LEU A 25 19.363 6.323 14.334 1.00 0.00 H new ATOM 0 HD13 LEU A 25 19.802 7.913 15.004 1.00 0.00 H new ATOM 0 HD21 LEU A 25 19.291 9.476 12.400 1.00 0.00 H new ATOM 0 HD22 LEU A 25 20.733 9.699 13.419 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.915 9.296 11.695 1.00 0.00 H new ATOM 399 N GLU A 26 24.277 5.453 12.438 1.00 0.00 N ATOM 400 CA GLU A 26 25.568 4.870 12.805 1.00 0.00 C ATOM 401 C GLU A 26 26.647 5.266 11.806 1.00 0.00 C ATOM 402 O GLU A 26 27.765 5.605 12.189 1.00 0.00 O ATOM 403 CB GLU A 26 25.479 3.340 12.908 1.00 0.00 C ATOM 404 CG GLU A 26 24.629 2.837 14.069 1.00 0.00 C ATOM 405 CD GLU A 26 25.086 3.383 15.406 1.00 0.00 C ATOM 406 OE1 GLU A 26 26.000 2.797 16.015 1.00 0.00 O ATOM 407 OE2 GLU A 26 24.527 4.401 15.862 1.00 0.00 O ATOM 0 H GLU A 26 23.564 4.771 12.179 1.00 0.00 H new ATOM 0 HA GLU A 26 25.838 5.264 13.785 1.00 0.00 H new ATOM 0 HB2 GLU A 26 25.069 2.948 11.977 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.486 2.935 13.008 1.00 0.00 H new ATOM 0 HG2 GLU A 26 23.589 3.119 13.902 1.00 0.00 H new ATOM 0 HG3 GLU A 26 24.664 1.748 14.095 1.00 0.00 H new ATOM 414 N ARG A 27 26.303 5.253 10.521 1.00 0.00 N ATOM 415 CA ARG A 27 27.263 5.638 9.481 1.00 0.00 C ATOM 416 C ARG A 27 27.532 7.141 9.541 1.00 0.00 C ATOM 417 O ARG A 27 28.586 7.614 9.128 1.00 0.00 O ATOM 418 CB ARG A 27 26.783 5.225 8.081 1.00 0.00 C ATOM 419 CG ARG A 27 27.840 5.415 6.998 1.00 0.00 C ATOM 420 CD ARG A 27 27.401 4.818 5.671 1.00 0.00 C ATOM 421 NE ARG A 27 27.077 3.392 5.788 1.00 0.00 N ATOM 422 CZ ARG A 27 27.974 2.394 5.734 1.00 0.00 C ATOM 423 NH1 ARG A 27 29.269 2.660 5.567 1.00 0.00 N ATOM 424 NH2 ARG A 27 27.571 1.134 5.843 1.00 0.00 N ATOM 0 H ARG A 27 25.382 4.985 10.174 1.00 0.00 H new ATOM 0 HA ARG A 27 28.194 5.105 9.673 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.480 4.178 8.103 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.899 5.807 7.822 1.00 0.00 H new ATOM 0 HG2 ARG A 27 28.042 6.478 6.869 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.773 4.950 7.315 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.529 5.358 5.302 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.194 4.950 4.935 1.00 0.00 H new ATOM 0 HE ARG A 27 26.098 3.140 5.920 1.00 0.00 H new ATOM 0 HH11 ARG A 27 29.584 3.626 5.479 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.945 1.897 5.527 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.581 0.924 5.968 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.252 0.375 5.802 1.00 0.00 H new ATOM 438 N LEU A 28 26.579 7.879 10.088 1.00 0.00 N ATOM 439 CA LEU A 28 26.735 9.322 10.265 1.00 0.00 C ATOM 440 C LEU A 28 27.686 9.574 11.430 1.00 0.00 C ATOM 441 O LEU A 28 28.343 10.611 11.518 1.00 0.00 O ATOM 442 CB LEU A 28 25.372 9.998 10.525 1.00 0.00 C ATOM 443 CG LEU A 28 25.390 11.524 10.631 1.00 0.00 C ATOM 444 CD1 LEU A 28 25.895 12.142 9.339 1.00 0.00 C ATOM 445 CD2 LEU A 28 24.003 12.049 10.968 1.00 0.00 C ATOM 0 H LEU A 28 25.688 7.507 10.418 1.00 0.00 H new ATOM 0 HA LEU A 28 27.147 9.753 9.353 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.691 9.717 9.722 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.959 9.594 11.449 1.00 0.00 H new ATOM 0 HG LEU A 28 26.070 11.806 11.435 1.00 0.00 H new ATOM 0 HD11 LEU A 28 25.901 13.228 9.433 1.00 0.00 H new ATOM 0 HD12 LEU A 28 26.907 11.790 9.138 1.00 0.00 H new ATOM 0 HD13 LEU A 28 25.240 11.853 8.517 1.00 0.00 H new ATOM 0 HD21 LEU A 28 24.033 13.136 11.040 1.00 0.00 H new ATOM 0 HD22 LEU A 28 23.303 11.756 10.185 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.677 11.631 11.921 1.00 0.00 H new ATOM 457 N LYS A 29 27.755 8.594 12.315 1.00 0.00 N ATOM 458 CA LYS A 29 28.638 8.638 13.471 1.00 0.00 C ATOM 459 C LYS A 29 30.021 8.139 13.077 1.00 0.00 C ATOM 460 O LYS A 29 31.009 8.436 13.734 1.00 0.00 O ATOM 461 CB LYS A 29 28.064 7.773 14.611 1.00 0.00 C ATOM 462 CG LYS A 29 28.918 7.722 15.871 1.00 0.00 C ATOM 463 CD LYS A 29 28.271 6.849 16.942 1.00 0.00 C ATOM 464 CE LYS A 29 27.991 5.442 16.425 1.00 0.00 C ATOM 465 NZ LYS A 29 27.334 4.593 17.443 1.00 0.00 N ATOM 0 H LYS A 29 27.198 7.742 12.253 1.00 0.00 H new ATOM 0 HA LYS A 29 28.717 9.667 13.822 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.077 8.153 14.874 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.926 6.757 14.242 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.906 7.331 15.628 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.060 8.731 16.258 1.00 0.00 H new ATOM 0 HD2 LYS A 29 28.925 6.794 17.812 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.339 7.308 17.273 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.357 5.501 15.540 1.00 0.00 H new ATOM 0 HE3 LYS A 29 28.927 4.977 16.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 26.907 3.765 16.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 28.039 4.276 18.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.593 5.140 17.926 1.00 0.00 H new ATOM 479 N SER A 30 30.067 7.387 11.984 1.00 0.00 N ATOM 480 CA SER A 30 31.311 6.806 11.469 1.00 0.00 C ATOM 481 C SER A 30 32.385 7.873 11.263 1.00 0.00 C ATOM 482 O SER A 30 33.509 7.729 11.741 1.00 0.00 O ATOM 483 CB SER A 30 31.052 6.053 10.151 1.00 0.00 C ATOM 484 OG SER A 30 32.242 5.498 9.640 1.00 0.00 O ATOM 0 H SER A 30 29.244 7.160 11.426 1.00 0.00 H new ATOM 0 HA SER A 30 31.677 6.100 12.215 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.321 5.262 10.318 1.00 0.00 H new ATOM 0 HB3 SER A 30 30.621 6.735 9.418 1.00 0.00 H new ATOM 0 HG SER A 30 32.049 5.024 8.804 1.00 0.00 H new ATOM 490 N GLU A 31 32.024 8.950 10.571 1.00 0.00 N ATOM 491 CA GLU A 31 32.962 10.035 10.306 1.00 0.00 C ATOM 492 C GLU A 31 33.496 10.615 11.607 1.00 0.00 C ATOM 493 O GLU A 31 34.704 10.845 11.752 1.00 0.00 O ATOM 494 CB GLU A 31 32.296 11.125 9.478 1.00 0.00 C ATOM 495 CG GLU A 31 33.257 12.196 9.002 1.00 0.00 C ATOM 496 CD GLU A 31 32.575 13.257 8.186 1.00 0.00 C ATOM 497 OE1 GLU A 31 32.439 14.394 8.677 1.00 0.00 O ATOM 498 OE2 GLU A 31 32.168 12.961 7.046 1.00 0.00 O ATOM 0 H GLU A 31 31.091 9.094 10.185 1.00 0.00 H new ATOM 0 HA GLU A 31 33.800 9.629 9.740 1.00 0.00 H new ATOM 0 HB2 GLU A 31 31.815 10.670 8.613 1.00 0.00 H new ATOM 0 HB3 GLU A 31 31.510 11.592 10.071 1.00 0.00 H new ATOM 0 HG2 GLU A 31 33.738 12.658 9.864 1.00 0.00 H new ATOM 0 HG3 GLU A 31 34.045 11.735 8.407 1.00 0.00 H new