USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 171 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 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -3.46 X(o=-3.5,f=-3.9!) USER MOD Set 2.1: A 8 HIS : no HE2:sc= -9.24! C(o=-12!,f=-8.6!) USER MOD Set 2.2: A 17 ASN : amide:sc= -2.68 K(o=-12,f=-9.7!) USER MOD Set 3.1: A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 3 TYR OH : rot 180:sc=-0.00146 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -5.35! USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 83:sc= -0.698! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.217 -3.885 7.078 1.00 0.00 N ATOM 2 CA LYS A 1 -7.258 -4.837 6.455 1.00 0.00 C ATOM 3 C LYS A 1 -6.303 -4.123 5.505 1.00 0.00 C ATOM 4 O LYS A 1 -6.735 -3.532 4.521 1.00 0.00 O ATOM 5 CB LYS A 1 -8.047 -5.905 5.682 1.00 0.00 C ATOM 6 CG LYS A 1 -7.339 -6.401 4.427 1.00 0.00 C ATOM 7 CD LYS A 1 -7.661 -7.858 4.132 1.00 0.00 C ATOM 8 CE LYS A 1 -8.805 -7.989 3.140 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.739 -9.270 2.384 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.853 -4.402 7.719 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.692 -3.166 7.616 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.777 -3.420 6.335 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.665 -5.298 7.245 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.236 -6.753 6.341 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.018 -5.496 5.403 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.633 -5.785 3.577 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.262 -6.285 4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.775 -8.353 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.922 -8.368 5.059 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.755 -7.929 3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.777 -7.153 2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.536 -9.321 1.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.844 -9.316 1.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.791 -10.068 3.048 1.00 0.00 H new ATOM 22 N TYR A 2 -5.007 -4.200 5.786 1.00 0.00 N ATOM 23 CA TYR A 2 -4.013 -3.574 4.943 1.00 0.00 C ATOM 24 C TYR A 2 -3.750 -4.414 3.703 1.00 0.00 C ATOM 25 O TYR A 2 -3.655 -5.638 3.778 1.00 0.00 O ATOM 26 CB TYR A 2 -2.714 -3.407 5.710 1.00 0.00 C ATOM 27 CG TYR A 2 -2.069 -2.089 5.446 1.00 0.00 C ATOM 28 CD1 TYR A 2 -2.620 -0.948 5.971 1.00 0.00 C ATOM 29 CD2 TYR A 2 -0.932 -1.982 4.668 1.00 0.00 C ATOM 30 CE1 TYR A 2 -2.055 0.281 5.737 1.00 0.00 C ATOM 31 CE2 TYR A 2 -0.356 -0.762 4.430 1.00 0.00 C ATOM 32 CZ TYR A 2 -0.919 0.369 4.966 1.00 0.00 C ATOM 33 OH TYR A 2 -0.336 1.590 4.738 1.00 0.00 O ATOM 0 H TYR A 2 -4.626 -4.692 6.594 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.393 -2.599 4.639 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -2.909 -3.507 6.778 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.027 -4.207 5.436 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.511 -1.017 6.577 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.492 -2.872 4.242 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -2.499 1.172 6.155 1.00 0.00 H new ATOM 0 HE2 TYR A 2 0.535 -0.691 3.824 1.00 0.00 H new ATOM 0 HH TYR A 2 0.458 1.474 4.175 1.00 0.00 H new ATOM 43 N TYR A 3 -3.625 -3.746 2.566 1.00 0.00 N ATOM 44 CA TYR A 3 -3.370 -4.430 1.302 1.00 0.00 C ATOM 45 C TYR A 3 -1.923 -4.240 0.868 1.00 0.00 C ATOM 46 O TYR A 3 -1.637 -4.038 -0.312 1.00 0.00 O ATOM 47 CB TYR A 3 -4.329 -3.909 0.229 1.00 0.00 C ATOM 48 CG TYR A 3 -5.583 -4.740 0.116 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.586 -5.932 -0.598 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.752 -4.351 0.754 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.725 -6.710 -0.677 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.892 -5.129 0.686 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.873 -6.307 -0.032 1.00 0.00 C ATOM 54 OH TYR A 3 -9.003 -7.086 -0.102 1.00 0.00 O ATOM 0 H TYR A 3 -3.696 -2.731 2.490 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.540 -5.498 1.439 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.600 -2.879 0.459 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.818 -3.897 -0.734 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.685 -6.255 -1.098 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.771 -3.427 1.312 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.715 -7.630 -1.242 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.793 -4.817 1.192 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.725 -6.662 0.407 1.00 0.00 H new ATOM 64 N GLY A 4 -1.015 -4.282 1.843 1.00 0.00 N ATOM 65 CA GLY A 4 0.403 -4.110 1.569 1.00 0.00 C ATOM 66 C GLY A 4 0.700 -2.948 0.635 1.00 0.00 C ATOM 67 O GLY A 4 1.784 -2.875 0.057 1.00 0.00 O ATOM 0 H GLY A 4 -1.240 -4.434 2.826 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.931 -3.955 2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.795 -5.028 1.131 1.00 0.00 H new ATOM 71 N ASN A 5 -0.262 -2.043 0.478 1.00 0.00 N ATOM 72 CA ASN A 5 -0.092 -0.888 -0.395 1.00 0.00 C ATOM 73 C ASN A 5 -0.882 0.303 0.129 1.00 0.00 C ATOM 74 O ASN A 5 -1.626 0.935 -0.621 1.00 0.00 O ATOM 75 CB ASN A 5 -0.544 -1.232 -1.820 1.00 0.00 C ATOM 76 CG ASN A 5 0.592 -1.144 -2.820 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.233 -2.145 -3.137 1.00 0.00 O ATOM 78 ND2 ASN A 5 0.850 0.059 -3.319 1.00 0.00 N ATOM 0 H ASN A 5 -1.168 -2.088 0.945 1.00 0.00 H new ATOM 0 HA ASN A 5 0.965 -0.622 -0.411 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.960 -2.239 -1.834 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.342 -0.553 -2.120 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.606 0.180 -3.994 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.293 0.862 -3.028 1.00 0.00 H new ATOM 85 N GLY A 6 -0.749 0.594 1.420 1.00 0.00 N ATOM 86 CA GLY A 6 -1.495 1.701 1.989 1.00 0.00 C ATOM 87 C GLY A 6 -2.944 1.665 1.565 1.00 0.00 C ATOM 88 O GLY A 6 -3.476 2.642 1.054 1.00 0.00 O ATOM 0 H GLY A 6 -0.148 0.092 2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.432 1.664 3.077 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.046 2.644 1.676 1.00 0.00 H new ATOM 92 N VAL A 7 -3.571 0.517 1.766 1.00 0.00 N ATOM 93 CA VAL A 7 -4.969 0.331 1.401 1.00 0.00 C ATOM 94 C VAL A 7 -5.643 -0.606 2.378 1.00 0.00 C ATOM 95 O VAL A 7 -5.510 -1.827 2.274 1.00 0.00 O ATOM 96 CB VAL A 7 -5.137 -0.255 -0.010 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.542 -0.778 -0.171 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.865 0.785 -1.068 1.00 0.00 C ATOM 0 H VAL A 7 -3.133 -0.305 2.182 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.427 1.320 1.425 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.418 -1.065 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.663 -1.194 -1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.728 -1.555 0.570 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.252 0.037 -0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.992 0.341 -2.055 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.562 1.614 -0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.844 1.152 -0.963 1.00 0.00 H new ATOM 108 N HIS A 8 -6.373 -0.037 3.317 1.00 0.00 N ATOM 109 CA HIS A 8 -7.066 -0.837 4.302 1.00 0.00 C ATOM 110 C HIS A 8 -8.561 -0.822 4.059 1.00 0.00 C ATOM 111 O HIS A 8 -9.118 0.150 3.551 1.00 0.00 O ATOM 112 CB HIS A 8 -6.769 -0.359 5.729 1.00 0.00 C ATOM 113 CG HIS A 8 -5.881 0.835 5.797 1.00 0.00 C ATOM 114 ND1 HIS A 8 -6.101 1.881 6.661 1.00 0.00 N ATOM 115 CD2 HIS A 8 -4.775 1.148 5.091 1.00 0.00 C ATOM 116 CE1 HIS A 8 -5.168 2.795 6.485 1.00 0.00 C ATOM 117 NE2 HIS A 8 -4.347 2.376 5.536 1.00 0.00 N ATOM 0 H HIS A 8 -6.500 0.970 3.417 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.699 -1.858 4.199 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.711 -0.127 6.227 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.307 -1.175 6.285 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -6.866 1.941 7.333 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.313 0.547 4.322 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.087 3.727 7.024 1.00 0.00 H new ATOM 200 N SER A 15 -10.063 1.848 1.880 1.00 0.00 N ATOM 201 CA SER A 15 -9.596 3.225 1.769 1.00 0.00 C ATOM 202 C SER A 15 -8.075 3.290 1.804 1.00 0.00 C ATOM 203 O SER A 15 -7.406 2.265 1.930 1.00 0.00 O ATOM 204 CB SER A 15 -10.193 4.069 2.897 1.00 0.00 C ATOM 205 OG SER A 15 -9.448 5.257 3.108 1.00 0.00 O ATOM 0 HA SER A 15 -9.926 3.626 0.811 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.225 4.324 2.655 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.216 3.485 3.817 1.00 0.00 H new ATOM 0 HG SER A 15 -9.732 5.940 2.465 1.00 0.00 H new ATOM 211 N VAL A 16 -7.535 4.499 1.677 1.00 0.00 N ATOM 212 CA VAL A 16 -6.091 4.691 1.686 1.00 0.00 C ATOM 213 C VAL A 16 -5.677 5.834 2.602 1.00 0.00 C ATOM 214 O VAL A 16 -5.976 6.997 2.333 1.00 0.00 O ATOM 215 CB VAL A 16 -5.541 4.995 0.280 1.00 0.00 C ATOM 216 CG1 VAL A 16 -4.029 5.062 0.300 1.00 0.00 C ATOM 217 CG2 VAL A 16 -5.969 3.950 -0.708 1.00 0.00 C ATOM 0 H VAL A 16 -8.075 5.357 1.567 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.675 3.752 2.051 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.946 5.960 -0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.661 5.278 -0.703 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.709 5.850 0.981 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.627 4.106 0.636 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.565 4.192 -1.691 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.596 2.976 -0.392 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.057 3.922 -0.759 1.00 0.00 H new ATOM 227 N ASN A 17 -4.956 5.502 3.665 1.00 0.00 N ATOM 228 CA ASN A 17 -4.468 6.522 4.586 1.00 0.00 C ATOM 229 C ASN A 17 -3.464 7.423 3.863 1.00 0.00 C ATOM 230 O ASN A 17 -3.155 8.526 4.313 1.00 0.00 O ATOM 231 CB ASN A 17 -3.819 5.874 5.814 1.00 0.00 C ATOM 232 CG ASN A 17 -4.522 6.252 7.104 1.00 0.00 C ATOM 233 OD1 ASN A 17 -5.326 7.183 7.135 1.00 0.00 O ATOM 234 ND2 ASN A 17 -4.218 5.531 8.178 1.00 0.00 N ATOM 0 H ASN A 17 -4.698 4.546 3.910 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.309 7.125 4.928 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.832 4.790 5.700 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.773 6.176 5.871 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.657 5.741 9.074 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.545 4.768 8.106 1.00 0.00 H new ATOM 241 N TRP A 18 -2.969 6.930 2.728 1.00 0.00 N ATOM 242 CA TRP A 18 -2.015 7.654 1.898 1.00 0.00 C ATOM 243 C TRP A 18 -0.687 7.832 2.603 1.00 0.00 C ATOM 244 O TRP A 18 0.293 7.198 2.223 1.00 0.00 O ATOM 245 CB TRP A 18 -2.614 8.979 1.440 1.00 0.00 C ATOM 246 CG TRP A 18 -3.659 8.753 0.395 1.00 0.00 C ATOM 247 CD1 TRP A 18 -5.003 8.927 0.517 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.440 8.241 -0.918 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.630 8.577 -0.651 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.688 8.152 -1.548 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.302 7.857 -1.622 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.832 7.692 -2.850 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.443 7.397 -2.914 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.701 7.321 -3.518 1.00 0.00 C ATOM 0 H TRP A 18 -3.221 6.013 2.360 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.808 7.060 1.007 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.051 9.500 2.292 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.828 9.621 1.043 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.503 9.288 1.404 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.634 8.625 -0.823 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.326 7.918 -1.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.804 7.630 -3.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.568 7.091 -3.468 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.780 6.962 -4.533 1.00 0.00 H new ATOM 265 N GLY A 19 -0.643 8.655 3.640 1.00 0.00 N ATOM 266 CA GLY A 19 0.607 8.817 4.354 1.00 0.00 C ATOM 267 C GLY A 19 1.174 7.465 4.744 1.00 0.00 C ATOM 268 O GLY A 19 2.389 7.291 4.845 1.00 0.00 O ATOM 0 H GLY A 19 -1.428 9.201 3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.323 9.352 3.730 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.447 9.422 5.246 1.00 0.00 H new ATOM 272 N GLU A 20 0.275 6.496 4.925 1.00 0.00 N ATOM 273 CA GLU A 20 0.660 5.134 5.259 1.00 0.00 C ATOM 274 C GLU A 20 1.192 4.448 4.007 1.00 0.00 C ATOM 275 O GLU A 20 2.191 3.729 4.045 1.00 0.00 O ATOM 276 CB GLU A 20 -0.541 4.366 5.822 1.00 0.00 C ATOM 277 CG GLU A 20 -0.680 4.486 7.329 1.00 0.00 C ATOM 278 CD GLU A 20 -1.221 5.833 7.772 1.00 0.00 C ATOM 279 OE1 GLU A 20 -1.082 6.811 7.008 1.00 0.00 O ATOM 280 OE2 GLU A 20 -1.782 5.909 8.884 1.00 0.00 O ATOM 0 H GLU A 20 -0.732 6.637 4.844 1.00 0.00 H new ATOM 0 HA GLU A 20 1.439 5.150 6.021 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.452 4.734 5.350 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.447 3.313 5.556 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.342 3.699 7.691 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.293 4.322 7.792 1.00 0.00 H new ATOM 287 N ALA A 21 0.517 4.710 2.889 1.00 0.00 N ATOM 288 CA ALA A 21 0.910 4.158 1.599 1.00 0.00 C ATOM 289 C ALA A 21 2.201 4.802 1.135 1.00 0.00 C ATOM 290 O ALA A 21 3.071 4.150 0.560 1.00 0.00 O ATOM 291 CB ALA A 21 -0.172 4.425 0.580 1.00 0.00 C ATOM 0 H ALA A 21 -0.310 5.306 2.854 1.00 0.00 H new ATOM 0 HA ALA A 21 1.057 3.083 1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.125 4.011 -0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.101 3.957 0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.322 5.500 0.482 1.00 0.00 H new ATOM 297 N PHE A 22 2.320 6.093 1.420 1.00 0.00 N ATOM 298 CA PHE A 22 3.505 6.849 1.064 1.00 0.00 C ATOM 299 C PHE A 22 4.703 6.217 1.741 1.00 0.00 C ATOM 300 O PHE A 22 5.782 6.108 1.161 1.00 0.00 O ATOM 301 CB PHE A 22 3.345 8.299 1.519 1.00 0.00 C ATOM 302 CG PHE A 22 4.512 9.173 1.160 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.685 9.119 1.892 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.434 10.047 0.089 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.761 9.921 1.562 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.506 10.852 -0.246 1.00 0.00 C ATOM 307 CZ PHE A 22 6.671 10.788 0.492 1.00 0.00 C ATOM 0 H PHE A 22 1.603 6.637 1.900 1.00 0.00 H new ATOM 0 HA PHE A 22 3.648 6.838 -0.017 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.441 8.713 1.073 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.206 8.319 2.600 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.760 8.443 2.731 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.525 10.100 -0.491 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.671 9.869 2.141 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.433 11.530 -1.084 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.511 11.416 0.232 1.00 0.00 H new ATOM 317 N SER A 23 4.480 5.759 2.965 1.00 0.00 N ATOM 318 CA SER A 23 5.522 5.084 3.729 1.00 0.00 C ATOM 319 C SER A 23 5.857 3.759 3.055 1.00 0.00 C ATOM 320 O SER A 23 6.994 3.286 3.103 1.00 0.00 O ATOM 321 CB SER A 23 5.067 4.845 5.171 1.00 0.00 C ATOM 322 OG SER A 23 6.020 4.080 5.889 1.00 0.00 O ATOM 0 H SER A 23 3.587 5.842 3.451 1.00 0.00 H new ATOM 0 HA SER A 23 6.410 5.715 3.756 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.914 5.802 5.670 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.107 4.328 5.171 1.00 0.00 H new ATOM 0 HG SER A 23 5.705 3.943 6.807 1.00 0.00 H new ATOM 328 N ALA A 24 4.848 3.174 2.414 1.00 0.00 N ATOM 329 CA ALA A 24 5.012 1.912 1.710 1.00 0.00 C ATOM 330 C ALA A 24 5.775 2.130 0.413 1.00 0.00 C ATOM 331 O ALA A 24 6.737 1.422 0.114 1.00 0.00 O ATOM 332 CB ALA A 24 3.653 1.295 1.418 1.00 0.00 C ATOM 0 H ALA A 24 3.905 3.559 2.370 1.00 0.00 H new ATOM 0 HA ALA A 24 5.581 1.230 2.342 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.788 0.351 0.891 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.126 1.115 2.355 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.070 1.976 0.799 1.00 0.00 H new ATOM 338 N GLY A 25 5.341 3.125 -0.350 1.00 0.00 N ATOM 339 CA GLY A 25 5.995 3.435 -1.604 1.00 0.00 C ATOM 340 C GLY A 25 7.436 3.864 -1.405 1.00 0.00 C ATOM 341 O GLY A 25 8.296 3.564 -2.229 1.00 0.00 O ATOM 0 H GLY A 25 4.547 3.723 -0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.964 2.561 -2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.447 4.229 -2.111 1.00 0.00 H new ATOM 345 N VAL A 26 7.704 4.568 -0.309 1.00 0.00 N ATOM 346 CA VAL A 26 9.057 5.031 -0.017 1.00 0.00 C ATOM 347 C VAL A 26 9.987 3.853 0.223 1.00 0.00 C ATOM 348 O VAL A 26 11.128 3.853 -0.233 1.00 0.00 O ATOM 349 CB VAL A 26 9.093 5.957 1.218 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.523 6.351 1.557 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.240 7.193 0.992 1.00 0.00 C ATOM 0 H VAL A 26 7.007 4.829 0.388 1.00 0.00 H new ATOM 0 HA VAL A 26 9.392 5.596 -0.887 1.00 0.00 H new ATOM 0 HB VAL A 26 8.680 5.406 2.063 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.523 7.003 2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.106 5.455 1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.966 6.877 0.711 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.281 7.830 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.618 7.743 0.130 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.208 6.894 0.808 1.00 0.00 H new ATOM 361 N HIS A 27 9.502 2.841 0.931 1.00 0.00 N ATOM 362 CA HIS A 27 10.317 1.666 1.202 1.00 0.00 C ATOM 363 C HIS A 27 10.700 1.003 -0.115 1.00 0.00 C ATOM 364 O HIS A 27 11.817 0.521 -0.280 1.00 0.00 O ATOM 365 CB HIS A 27 9.563 0.681 2.098 1.00 0.00 C ATOM 366 CG HIS A 27 9.025 1.304 3.340 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.545 2.456 3.882 1.00 0.00 N ATOM 368 CD2 HIS A 27 8.008 0.931 4.154 1.00 0.00 C ATOM 369 CE1 HIS A 27 8.876 2.768 4.971 1.00 0.00 C ATOM 370 NE2 HIS A 27 7.937 1.859 5.161 1.00 0.00 N ATOM 0 H HIS A 27 8.561 2.810 1.323 1.00 0.00 H new ATOM 0 HA HIS A 27 11.222 1.973 1.727 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.739 0.245 1.533 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.231 -0.136 2.370 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.373 0.066 4.033 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.063 3.623 5.603 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.268 1.849 5.931 1.00 0.00 H new ATOM 379 N ARG A 28 9.763 1.007 -1.057 1.00 0.00 N ATOM 380 CA ARG A 28 9.990 0.434 -2.379 1.00 0.00 C ATOM 381 C ARG A 28 10.915 1.327 -3.208 1.00 0.00 C ATOM 382 O ARG A 28 11.856 0.850 -3.843 1.00 0.00 O ATOM 383 CB ARG A 28 8.650 0.250 -3.102 1.00 0.00 C ATOM 384 CG ARG A 28 8.782 -0.259 -4.530 1.00 0.00 C ATOM 385 CD ARG A 28 8.710 -1.777 -4.592 1.00 0.00 C ATOM 386 NE ARG A 28 10.029 -2.379 -4.768 1.00 0.00 N ATOM 387 CZ ARG A 28 10.239 -3.691 -4.862 1.00 0.00 C ATOM 388 NH1 ARG A 28 9.222 -4.541 -4.789 1.00 0.00 N ATOM 389 NH2 ARG A 28 11.470 -4.157 -5.027 1.00 0.00 N ATOM 0 H ARG A 28 8.832 1.404 -0.928 1.00 0.00 H new ATOM 0 HA ARG A 28 10.471 -0.537 -2.258 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.035 -0.448 -2.534 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.122 1.203 -3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.990 0.169 -5.144 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.729 0.078 -4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.257 -2.156 -3.676 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.062 -2.076 -5.416 1.00 0.00 H new ATOM 0 HE ARG A 28 10.837 -1.758 -4.822 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.273 -4.191 -4.660 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.390 -5.544 -4.862 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.257 -3.510 -5.082 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.630 -5.162 -5.099 1.00 0.00 H new ATOM 403 N LEU A 29 10.620 2.626 -3.204 1.00 0.00 N ATOM 404 CA LEU A 29 11.393 3.611 -3.959 1.00 0.00 C ATOM 405 C LEU A 29 12.767 3.843 -3.363 1.00 0.00 C ATOM 406 O LEU A 29 13.794 3.713 -4.029 1.00 0.00 O ATOM 407 CB LEU A 29 10.651 4.944 -3.982 1.00 0.00 C ATOM 408 CG LEU A 29 9.300 4.922 -4.680 1.00 0.00 C ATOM 409 CD1 LEU A 29 8.807 6.337 -4.919 1.00 0.00 C ATOM 410 CD2 LEU A 29 9.399 4.153 -5.983 1.00 0.00 C ATOM 0 H LEU A 29 9.841 3.024 -2.679 1.00 0.00 H new ATOM 0 HA LEU A 29 11.515 3.213 -4.967 1.00 0.00 H new ATOM 0 HB2 LEU A 29 10.506 5.278 -2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.283 5.685 -4.472 1.00 0.00 H new ATOM 0 HG LEU A 29 8.578 4.417 -4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.839 6.305 -5.419 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.705 6.853 -3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.522 6.870 -5.545 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.426 4.143 -6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.130 4.633 -6.634 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.712 3.129 -5.778 1.00 0.00 H new ATOM 422 N ALA A 30 12.748 4.238 -2.109 1.00 0.00 N ATOM 423 CA ALA A 30 13.961 4.568 -1.369 1.00 0.00 C ATOM 424 C ALA A 30 14.880 3.366 -1.135 1.00 0.00 C ATOM 425 O ALA A 30 15.978 3.528 -0.601 1.00 0.00 O ATOM 426 CB ALA A 30 13.577 5.199 -0.041 1.00 0.00 C ATOM 0 H ALA A 30 11.891 4.342 -1.566 1.00 0.00 H new ATOM 0 HA ALA A 30 14.530 5.269 -1.980 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.479 5.448 0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 30 13.000 6.106 -0.222 1.00 0.00 H new ATOM 0 HB3 ALA A 30 12.976 4.496 0.536 1.00 0.00 H new