USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 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 -150:sc= -1.01 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.922 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.73 K(o=-3.7,f=-5.3!) USER MOD Set 2.1: A 24 THR OG1 : rot -135:sc= -0.142 USER MOD Set 2.2: A 27 ASN : amide:sc= -0.183 K(o=-0.33,f=1.2) USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= -0.773 (180deg=-1.82!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0478 K(o=-0.048,f=-3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -1.68! C(o=-1.7!,f=-4.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.13 K(o=-0.13,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.737 -10.889 0.520 1.00 0.00 N ATOM 103 CA LYS A 11 -5.700 -9.432 0.475 1.00 0.00 C ATOM 104 C LYS A 11 -5.644 -8.932 -0.965 1.00 0.00 C ATOM 105 O LYS A 11 -4.961 -9.500 -1.818 1.00 0.00 O ATOM 106 CB LYS A 11 -4.491 -8.909 1.255 1.00 0.00 C ATOM 107 CG LYS A 11 -3.206 -9.663 0.963 1.00 0.00 C ATOM 108 CD LYS A 11 -2.448 -9.044 -0.199 1.00 0.00 C ATOM 109 CE LYS A 11 -1.589 -10.074 -0.917 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.283 -9.664 -2.315 1.00 0.00 N ATOM 0 HA LYS A 11 -6.614 -9.056 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.345 -7.855 1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.704 -8.970 2.322 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.574 -9.665 1.851 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.437 -10.703 0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.155 -8.604 -0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.817 -8.234 0.167 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.658 -10.216 -0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.104 -11.034 -0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.609 -10.401 -2.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.769 -8.770 -2.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.257 -9.535 -2.422 1.00 0.00 H new ATOM 124 N PRO A 12 -6.376 -7.844 -1.244 1.00 0.00 N ATOM 125 CA PRO A 12 -6.425 -7.243 -2.580 1.00 0.00 C ATOM 126 C PRO A 12 -5.108 -6.576 -2.963 1.00 0.00 C ATOM 127 O PRO A 12 -4.767 -6.487 -4.143 1.00 0.00 O ATOM 128 CB PRO A 12 -7.538 -6.200 -2.460 1.00 0.00 C ATOM 129 CG PRO A 12 -7.581 -5.857 -1.011 1.00 0.00 C ATOM 130 CD PRO A 12 -7.214 -7.116 -0.276 1.00 0.00 C ATOM 0 HA PRO A 12 -6.603 -7.988 -3.356 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.324 -5.321 -3.069 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.493 -6.599 -2.801 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.883 -5.053 -0.780 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.573 -5.511 -0.721 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.670 -6.900 0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.097 -7.691 0.003 1.00 0.00 H new ATOM 138 N PHE A 13 -4.373 -6.108 -1.960 1.00 0.00 N ATOM 139 CA PHE A 13 -3.094 -5.448 -2.192 1.00 0.00 C ATOM 140 C PHE A 13 -2.084 -5.824 -1.113 1.00 0.00 C ATOM 141 O PHE A 13 -2.457 -6.162 0.010 1.00 0.00 O ATOM 142 CB PHE A 13 -3.279 -3.930 -2.227 1.00 0.00 C ATOM 143 CG PHE A 13 -4.470 -3.489 -3.028 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.360 -3.258 -4.389 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.701 -3.305 -2.419 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.455 -2.853 -5.130 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.800 -2.900 -3.153 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.676 -2.672 -4.510 1.00 0.00 C ATOM 0 H PHE A 13 -4.641 -6.174 -0.978 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.710 -5.783 -3.156 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.381 -3.561 -1.206 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.382 -3.472 -2.643 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.407 -3.396 -4.878 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.803 -3.480 -1.358 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.356 -2.679 -6.191 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.754 -2.762 -2.666 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.533 -2.353 -5.085 1.00 0.00 H new ATOM 158 N GLU A 14 -0.802 -5.764 -1.463 1.00 0.00 N ATOM 159 CA GLU A 14 0.262 -6.100 -0.524 1.00 0.00 C ATOM 160 C GLU A 14 1.441 -5.143 -0.673 1.00 0.00 C ATOM 161 O GLU A 14 1.704 -4.628 -1.761 1.00 0.00 O ATOM 162 CB GLU A 14 0.729 -7.540 -0.742 1.00 0.00 C ATOM 163 CG GLU A 14 1.538 -8.099 0.416 1.00 0.00 C ATOM 164 CD GLU A 14 1.891 -9.562 0.228 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.144 -9.969 -0.925 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.914 -10.300 1.236 1.00 0.00 O ATOM 0 H GLU A 14 -0.476 -5.486 -2.389 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.136 -6.004 0.486 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.142 -8.175 -0.906 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.331 -7.584 -1.650 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.454 -7.519 0.528 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.972 -7.981 1.340 1.00 0.00 H new ATOM 173 N CYS A 15 2.149 -4.909 0.427 1.00 0.00 N ATOM 174 CA CYS A 15 3.300 -4.014 0.420 1.00 0.00 C ATOM 175 C CYS A 15 4.467 -4.634 -0.343 1.00 0.00 C ATOM 176 O CYS A 15 4.399 -5.785 -0.773 1.00 0.00 O ATOM 177 CB CYS A 15 3.728 -3.689 1.853 1.00 0.00 C ATOM 178 SG CYS A 15 4.481 -2.042 2.049 1.00 0.00 S ATOM 0 H CYS A 15 1.946 -5.327 1.335 1.00 0.00 H new ATOM 0 HA CYS A 15 3.009 -3.092 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.858 -3.759 2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.439 -4.444 2.188 1.00 0.00 H new ATOM 0 HG CYS A 15 5.341 -2.071 3.024 1.00 0.00 H new ATOM 183 N SER A 16 5.536 -3.862 -0.506 1.00 0.00 N ATOM 184 CA SER A 16 6.717 -4.333 -1.220 1.00 0.00 C ATOM 185 C SER A 16 7.897 -4.500 -0.268 1.00 0.00 C ATOM 186 O SER A 16 8.753 -5.361 -0.468 1.00 0.00 O ATOM 187 CB SER A 16 7.085 -3.358 -2.340 1.00 0.00 C ATOM 188 OG SER A 16 8.312 -3.721 -2.949 1.00 0.00 O ATOM 0 H SER A 16 5.609 -2.908 -0.153 1.00 0.00 H new ATOM 0 HA SER A 16 6.484 -5.304 -1.656 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.293 -3.344 -3.089 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.160 -2.348 -1.937 1.00 0.00 H new ATOM 0 HG SER A 16 8.524 -3.084 -3.662 1.00 0.00 H new ATOM 194 N GLU A 17 7.935 -3.668 0.769 1.00 0.00 N ATOM 195 CA GLU A 17 9.011 -3.723 1.752 1.00 0.00 C ATOM 196 C GLU A 17 8.708 -4.757 2.833 1.00 0.00 C ATOM 197 O GLU A 17 9.415 -5.756 2.969 1.00 0.00 O ATOM 198 CB GLU A 17 9.219 -2.348 2.390 1.00 0.00 C ATOM 199 CG GLU A 17 10.016 -1.389 1.522 1.00 0.00 C ATOM 200 CD GLU A 17 9.191 -0.799 0.395 1.00 0.00 C ATOM 201 OE1 GLU A 17 7.955 -0.709 0.550 1.00 0.00 O ATOM 202 OE2 GLU A 17 9.780 -0.428 -0.642 1.00 0.00 O ATOM 0 H GLU A 17 7.234 -2.949 0.950 1.00 0.00 H new ATOM 0 HA GLU A 17 9.925 -4.019 1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.246 -1.906 2.606 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.732 -2.473 3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.406 -0.582 2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.875 -1.913 1.103 1.00 0.00 H new ATOM 209 N CYS A 18 7.651 -4.509 3.601 1.00 0.00 N ATOM 210 CA CYS A 18 7.254 -5.416 4.671 1.00 0.00 C ATOM 211 C CYS A 18 6.221 -6.423 4.174 1.00 0.00 C ATOM 212 O CYS A 18 5.870 -7.366 4.882 1.00 0.00 O ATOM 213 CB CYS A 18 6.685 -4.626 5.852 1.00 0.00 C ATOM 214 SG CYS A 18 5.157 -3.712 5.468 1.00 0.00 S ATOM 0 H CYS A 18 7.055 -3.687 3.502 1.00 0.00 H new ATOM 0 HA CYS A 18 8.139 -5.961 4.999 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.487 -5.314 6.674 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.439 -3.921 6.201 1.00 0.00 H new ATOM 0 HG CYS A 18 4.753 -3.078 6.528 1.00 0.00 H new ATOM 219 N GLN A 19 5.740 -6.216 2.953 1.00 0.00 N ATOM 220 CA GLN A 19 4.748 -7.106 2.362 1.00 0.00 C ATOM 221 C GLN A 19 3.522 -7.227 3.260 1.00 0.00 C ATOM 222 O GLN A 19 2.993 -8.321 3.463 1.00 0.00 O ATOM 223 CB GLN A 19 5.354 -8.489 2.116 1.00 0.00 C ATOM 224 CG GLN A 19 6.470 -8.489 1.084 1.00 0.00 C ATOM 225 CD GLN A 19 5.950 -8.510 -0.339 1.00 0.00 C ATOM 226 OE1 GLN A 19 4.750 -8.665 -0.571 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.851 -8.354 -1.302 1.00 0.00 N ATOM 0 H GLN A 19 6.021 -5.440 2.354 1.00 0.00 H new ATOM 0 HA GLN A 19 4.436 -6.679 1.409 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.741 -8.880 3.057 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.567 -9.168 1.788 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.091 -7.605 1.227 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.109 -9.357 1.246 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.835 -8.229 -1.064 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.559 -8.360 -2.279 1.00 0.00 H new ATOM 236 N LYS A 20 3.074 -6.098 3.798 1.00 0.00 N ATOM 237 CA LYS A 20 1.909 -6.076 4.675 1.00 0.00 C ATOM 238 C LYS A 20 0.622 -6.251 3.875 1.00 0.00 C ATOM 239 O LYS A 20 0.588 -5.991 2.672 1.00 0.00 O ATOM 240 CB LYS A 20 1.860 -4.763 5.459 1.00 0.00 C ATOM 241 CG LYS A 20 0.721 -4.695 6.461 1.00 0.00 C ATOM 242 CD LYS A 20 1.065 -3.797 7.637 1.00 0.00 C ATOM 243 CE LYS A 20 1.985 -4.499 8.624 1.00 0.00 C ATOM 244 NZ LYS A 20 1.220 -5.277 9.639 1.00 0.00 N ATOM 0 H LYS A 20 3.501 -5.185 3.642 1.00 0.00 H new ATOM 0 HA LYS A 20 1.997 -6.907 5.375 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.805 -4.629 5.986 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.766 -3.934 4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.177 -4.322 5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.493 -5.698 6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.545 -2.888 7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.149 -3.493 8.144 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.655 -5.167 8.084 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.609 -3.760 9.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.883 -5.740 10.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.599 -4.636 10.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.644 -5.999 9.161 1.00 0.00 H new ATOM 258 N ALA A 21 -0.434 -6.692 4.550 1.00 0.00 N ATOM 259 CA ALA A 21 -1.724 -6.898 3.903 1.00 0.00 C ATOM 260 C ALA A 21 -2.667 -5.731 4.176 1.00 0.00 C ATOM 261 O ALA A 21 -2.849 -5.322 5.322 1.00 0.00 O ATOM 262 CB ALA A 21 -2.347 -8.204 4.372 1.00 0.00 C ATOM 0 H ALA A 21 -0.422 -6.914 5.546 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.559 -6.953 2.827 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.310 -8.345 3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.686 -9.033 4.120 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.492 -8.171 5.452 1.00 0.00 H new ATOM 268 N PHE A 22 -3.265 -5.200 3.114 1.00 0.00 N ATOM 269 CA PHE A 22 -4.189 -4.079 3.240 1.00 0.00 C ATOM 270 C PHE A 22 -5.534 -4.408 2.598 1.00 0.00 C ATOM 271 O PHE A 22 -5.710 -5.476 2.014 1.00 0.00 O ATOM 272 CB PHE A 22 -3.595 -2.826 2.592 1.00 0.00 C ATOM 273 CG PHE A 22 -2.488 -2.204 3.394 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.173 -2.602 3.209 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.761 -1.222 4.331 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.153 -2.032 3.946 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.744 -0.648 5.071 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.438 -1.053 4.877 1.00 0.00 C ATOM 0 H PHE A 22 -3.126 -5.528 2.158 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.349 -3.890 4.301 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.216 -3.083 1.603 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.387 -2.091 2.449 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.943 -3.366 2.481 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.780 -0.901 4.486 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.867 -2.352 3.794 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.971 0.116 5.800 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.359 -0.605 5.452 1.00 0.00 H new ATOM 288 N ASN A 23 -6.480 -3.481 2.711 1.00 0.00 N ATOM 289 CA ASN A 23 -7.809 -3.672 2.144 1.00 0.00 C ATOM 290 C ASN A 23 -7.973 -2.867 0.858 1.00 0.00 C ATOM 291 O ASN A 23 -8.385 -3.399 -0.173 1.00 0.00 O ATOM 292 CB ASN A 23 -8.882 -3.264 3.155 1.00 0.00 C ATOM 293 CG ASN A 23 -10.285 -3.390 2.593 1.00 0.00 C ATOM 294 OD1 ASN A 23 -10.473 -3.491 1.381 1.00 0.00 O ATOM 295 ND2 ASN A 23 -11.278 -3.385 3.475 1.00 0.00 N ATOM 0 H ASN A 23 -6.350 -2.590 3.190 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.927 -4.729 1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.793 -3.886 4.046 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.710 -2.234 3.467 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.243 -3.467 3.156 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.075 -3.299 4.471 1.00 0.00 H new ATOM 302 N THR A 24 -7.647 -1.580 0.927 1.00 0.00 N ATOM 303 CA THR A 24 -7.758 -0.700 -0.229 1.00 0.00 C ATOM 304 C THR A 24 -6.384 -0.245 -0.708 1.00 0.00 C ATOM 305 O THR A 24 -5.449 -0.121 0.083 1.00 0.00 O ATOM 306 CB THR A 24 -8.615 0.540 0.088 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.033 1.273 1.172 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.037 0.137 0.447 1.00 0.00 C ATOM 0 H THR A 24 -7.304 -1.124 1.772 1.00 0.00 H new ATOM 0 HA THR A 24 -8.243 -1.275 -1.018 1.00 0.00 H new ATOM 0 HB THR A 24 -8.646 1.170 -0.801 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.734 1.530 1.807 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.623 1.029 0.667 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.487 -0.396 -0.391 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.021 -0.512 1.323 1.00 0.00 H new ATOM 316 N LYS A 25 -6.268 0.002 -2.008 1.00 0.00 N ATOM 317 CA LYS A 25 -5.009 0.446 -2.594 1.00 0.00 C ATOM 318 C LYS A 25 -4.542 1.751 -1.957 1.00 0.00 C ATOM 319 O LYS A 25 -3.404 1.857 -1.499 1.00 0.00 O ATOM 320 CB LYS A 25 -5.162 0.630 -4.105 1.00 0.00 C ATOM 321 CG LYS A 25 -3.841 0.808 -4.833 1.00 0.00 C ATOM 322 CD LYS A 25 -3.951 0.407 -6.295 1.00 0.00 C ATOM 323 CE LYS A 25 -2.974 1.186 -7.162 1.00 0.00 C ATOM 324 NZ LYS A 25 -3.540 2.493 -7.598 1.00 0.00 N ATOM 0 H LYS A 25 -7.032 -0.098 -2.677 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.258 -0.321 -2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.681 -0.236 -4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.792 1.499 -4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.523 1.848 -4.763 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.073 0.207 -4.347 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.757 -0.661 -6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.968 0.581 -6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.052 1.357 -6.607 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.713 0.593 -8.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.844 2.994 -8.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.406 2.329 -8.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.765 3.070 -6.762 1.00 0.00 H new ATOM 338 N SER A 26 -5.429 2.741 -1.929 1.00 0.00 N ATOM 339 CA SER A 26 -5.106 4.039 -1.350 1.00 0.00 C ATOM 340 C SER A 26 -4.391 3.875 -0.013 1.00 0.00 C ATOM 341 O SER A 26 -3.286 4.381 0.178 1.00 0.00 O ATOM 342 CB SER A 26 -6.379 4.868 -1.163 1.00 0.00 C ATOM 343 OG SER A 26 -6.978 5.171 -2.410 1.00 0.00 O ATOM 0 H SER A 26 -6.376 2.668 -2.300 1.00 0.00 H new ATOM 0 HA SER A 26 -4.439 4.560 -2.037 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.086 4.319 -0.540 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.141 5.792 -0.636 1.00 0.00 H new ATOM 0 HG SER A 26 -7.790 5.700 -2.263 1.00 0.00 H new ATOM 349 N ASN A 27 -5.031 3.165 0.910 1.00 0.00 N ATOM 350 CA ASN A 27 -4.457 2.934 2.231 1.00 0.00 C ATOM 351 C ASN A 27 -3.044 2.370 2.119 1.00 0.00 C ATOM 352 O ASN A 27 -2.136 2.794 2.836 1.00 0.00 O ATOM 353 CB ASN A 27 -5.339 1.974 3.032 1.00 0.00 C ATOM 354 CG ASN A 27 -6.457 2.690 3.764 1.00 0.00 C ATOM 355 OD1 ASN A 27 -7.632 2.534 3.431 1.00 0.00 O ATOM 356 ND2 ASN A 27 -6.096 3.481 4.768 1.00 0.00 N ATOM 0 H ASN A 27 -5.947 2.740 0.768 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.407 3.891 2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.767 1.231 2.359 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.724 1.435 3.752 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.805 3.989 5.297 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.110 3.581 5.010 1.00 0.00 H new ATOM 363 N LEU A 28 -2.864 1.414 1.215 1.00 0.00 N ATOM 364 CA LEU A 28 -1.561 0.792 1.007 1.00 0.00 C ATOM 365 C LEU A 28 -0.521 1.831 0.598 1.00 0.00 C ATOM 366 O LEU A 28 0.522 1.965 1.238 1.00 0.00 O ATOM 367 CB LEU A 28 -1.658 -0.298 -0.062 1.00 0.00 C ATOM 368 CG LEU A 28 -0.334 -0.762 -0.669 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.522 -1.452 0.381 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.585 -1.689 -1.850 1.00 0.00 C ATOM 0 H LEU A 28 -3.604 1.052 0.614 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.247 0.341 1.948 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.158 -1.163 0.374 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.296 0.066 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 28 0.206 0.114 -1.029 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.460 -1.775 -0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.731 -0.757 1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.010 -2.319 0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.368 -2.010 -2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.146 -2.562 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.158 -1.160 -2.612 1.00 0.00 H new ATOM 382 N ILE A 29 -0.813 2.563 -0.472 1.00 0.00 N ATOM 383 CA ILE A 29 0.095 3.591 -0.964 1.00 0.00 C ATOM 384 C ILE A 29 0.553 4.507 0.166 1.00 0.00 C ATOM 385 O ILE A 29 1.749 4.742 0.343 1.00 0.00 O ATOM 386 CB ILE A 29 -0.564 4.444 -2.065 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.018 3.555 -3.226 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.401 5.513 -2.555 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.062 4.201 -4.109 1.00 0.00 C ATOM 0 H ILE A 29 -1.671 2.463 -1.014 1.00 0.00 H new ATOM 0 HA ILE A 29 0.959 3.075 -1.383 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.441 4.938 -1.646 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.151 3.294 -3.833 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.419 2.624 -2.825 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.079 6.107 -3.333 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.680 6.160 -1.723 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.294 5.038 -2.961 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.336 3.514 -4.910 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.945 4.437 -3.515 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.658 5.117 -4.539 1.00 0.00 H new ATOM 401 N VAL A 30 -0.406 5.021 0.930 1.00 0.00 N ATOM 402 CA VAL A 30 -0.101 5.908 2.046 1.00 0.00 C ATOM 403 C VAL A 30 0.874 5.254 3.018 1.00 0.00 C ATOM 404 O VAL A 30 1.627 5.937 3.713 1.00 0.00 O ATOM 405 CB VAL A 30 -1.377 6.310 2.808 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.028 7.134 4.038 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.324 7.074 1.895 1.00 0.00 C ATOM 0 H VAL A 30 -1.401 4.838 0.796 1.00 0.00 H new ATOM 0 HA VAL A 30 0.358 6.802 1.623 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.882 5.403 3.140 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.943 7.409 4.563 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.391 6.547 4.700 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.500 8.037 3.733 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.221 7.350 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.830 7.975 1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.600 6.445 1.049 1.00 0.00 H new ATOM 417 N HIS A 31 0.856 3.925 3.061 1.00 0.00 N ATOM 418 CA HIS A 31 1.740 3.177 3.948 1.00 0.00 C ATOM 419 C HIS A 31 3.125 3.019 3.328 1.00 0.00 C ATOM 420 O HIS A 31 4.127 3.425 3.916 1.00 0.00 O ATOM 421 CB HIS A 31 1.145 1.802 4.254 1.00 0.00 C ATOM 422 CG HIS A 31 2.154 0.809 4.742 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.613 0.778 6.042 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.792 -0.195 4.096 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.491 -0.201 6.174 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.617 -0.807 5.008 1.00 0.00 N ATOM 0 H HIS A 31 0.239 3.345 2.492 1.00 0.00 H new ATOM 0 HA HIS A 31 1.840 3.737 4.878 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.363 1.912 5.005 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.669 1.412 3.354 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.674 -0.465 3.057 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.016 -0.461 7.081 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.228 -1.601 4.816 1.00 0.00 H new ATOM 434 N GLN A 32 3.172 2.427 2.139 1.00 0.00 N ATOM 435 CA GLN A 32 4.434 2.214 1.442 1.00 0.00 C ATOM 436 C GLN A 32 5.397 3.370 1.694 1.00 0.00 C ATOM 437 O GLN A 32 6.600 3.165 1.852 1.00 0.00 O ATOM 438 CB GLN A 32 4.191 2.056 -0.060 1.00 0.00 C ATOM 439 CG GLN A 32 3.397 0.810 -0.420 1.00 0.00 C ATOM 440 CD GLN A 32 2.887 0.835 -1.847 1.00 0.00 C ATOM 441 OE1 GLN A 32 2.846 1.888 -2.486 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.495 -0.327 -2.357 1.00 0.00 N ATOM 0 H GLN A 32 2.351 2.087 1.639 1.00 0.00 H new ATOM 0 HA GLN A 32 4.884 1.299 1.829 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.660 2.934 -0.428 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.152 2.026 -0.574 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.025 -0.070 -0.278 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.552 0.712 0.262 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.546 -1.175 -1.792 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.143 -0.371 -3.313 1.00 0.00 H new