USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 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= -3.56! C(o=-3.6!,f=-4.9!) USER MOD Set 2.1: A 8 HIS : no HD1:sc= -15.1! C(o=-17!,f=-11!) USER MOD Set 2.2: A 17 ASN : amide:sc= -2.03 K(o=-17,f=-11) USER MOD Single : A 1 LYS N :NH3+ 140:sc= -0.289 (180deg=-1.48!) USER MOD Single : A 1 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.138) USER MOD Single : A 2 TYR OH : rot 180:sc= -0.766 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.145 K(o=-0.14,f=-1.2!) USER MOD Single : A 15 SER OG : rot 33:sc= 0.177 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.198 -4.488 7.138 1.00 0.00 N ATOM 2 CA LYS A 1 -7.313 -5.353 6.311 1.00 0.00 C ATOM 3 C LYS A 1 -6.440 -4.539 5.371 1.00 0.00 C ATOM 4 O LYS A 1 -6.934 -3.978 4.394 1.00 0.00 O ATOM 5 CB LYS A 1 -8.171 -6.291 5.461 1.00 0.00 C ATOM 6 CG LYS A 1 -9.219 -5.563 4.634 1.00 0.00 C ATOM 7 CD LYS A 1 -10.431 -6.445 4.355 1.00 0.00 C ATOM 8 CE LYS A 1 -10.041 -7.745 3.665 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.092 -8.907 4.596 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.136 -4.929 7.220 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.785 -4.374 8.086 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.292 -3.556 6.687 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.671 -5.909 6.994 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.523 -6.860 4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.668 -7.009 6.113 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.537 -4.663 5.161 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.779 -5.241 3.690 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.940 -6.670 5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.140 -5.901 3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.711 -7.924 2.824 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.035 -7.651 3.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.089 -9.791 4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.263 -8.886 5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.960 -8.856 5.167 1.00 0.00 H new ATOM 22 N TYR A 2 -5.139 -4.510 5.638 1.00 0.00 N ATOM 23 CA TYR A 2 -4.211 -3.814 4.808 1.00 0.00 C ATOM 24 C TYR A 2 -3.988 -4.641 3.562 1.00 0.00 C ATOM 25 O TYR A 2 -4.374 -5.808 3.510 1.00 0.00 O ATOM 26 CB TYR A 2 -2.905 -3.677 5.573 1.00 0.00 C ATOM 27 CG TYR A 2 -2.064 -2.496 5.204 1.00 0.00 C ATOM 28 CD1 TYR A 2 -2.561 -1.469 4.430 1.00 0.00 C ATOM 29 CD2 TYR A 2 -0.769 -2.408 5.661 1.00 0.00 C ATOM 30 CE1 TYR A 2 -1.790 -0.378 4.118 1.00 0.00 C ATOM 31 CE2 TYR A 2 0.020 -1.321 5.360 1.00 0.00 C ATOM 32 CZ TYR A 2 -0.495 -0.302 4.586 1.00 0.00 C ATOM 33 OH TYR A 2 0.287 0.789 4.279 1.00 0.00 O ATOM 0 H TYR A 2 -4.715 -4.974 6.441 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.583 -2.827 4.535 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.132 -3.621 6.638 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.317 -4.582 5.419 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.575 -1.524 4.063 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.365 -3.206 6.266 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -2.195 0.417 3.509 1.00 0.00 H new ATOM 0 HE2 TYR A 2 1.034 -1.266 5.727 1.00 0.00 H new ATOM 0 HH TYR A 2 1.171 0.683 4.689 1.00 0.00 H new ATOM 43 N TYR A 3 -3.390 -4.037 2.557 1.00 0.00 N ATOM 44 CA TYR A 3 -3.147 -4.730 1.304 1.00 0.00 C ATOM 45 C TYR A 3 -1.681 -4.621 0.890 1.00 0.00 C ATOM 46 O TYR A 3 -1.188 -5.427 0.099 1.00 0.00 O ATOM 47 CB TYR A 3 -4.079 -4.152 0.233 1.00 0.00 C ATOM 48 CG TYR A 3 -5.397 -4.881 0.138 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.438 -6.245 -0.085 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.596 -4.203 0.272 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.641 -6.919 -0.175 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.804 -4.863 0.185 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.823 -6.222 -0.041 1.00 0.00 C ATOM 54 OH TYR A 3 -9.026 -6.887 -0.126 1.00 0.00 O ATOM 0 H TYR A 3 -3.063 -3.071 2.580 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.359 -5.792 1.427 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.267 -3.101 0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.579 -4.191 -0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.514 -6.793 -0.191 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.586 -3.137 0.448 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.655 -7.985 -0.349 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.730 -4.318 0.293 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.761 -6.250 -0.009 1.00 0.00 H new ATOM 64 N GLY A 4 -0.986 -3.634 1.440 1.00 0.00 N ATOM 65 CA GLY A 4 0.411 -3.445 1.126 1.00 0.00 C ATOM 66 C GLY A 4 0.619 -2.295 0.163 1.00 0.00 C ATOM 67 O GLY A 4 1.699 -2.142 -0.412 1.00 0.00 O ATOM 0 H GLY A 4 -1.370 -2.959 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.968 -3.256 2.044 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.813 -4.360 0.692 1.00 0.00 H new ATOM 71 N ASN A 5 -0.424 -1.486 -0.009 1.00 0.00 N ATOM 72 CA ASN A 5 -0.376 -0.335 -0.901 1.00 0.00 C ATOM 73 C ASN A 5 -1.067 0.864 -0.265 1.00 0.00 C ATOM 74 O ASN A 5 -1.408 1.827 -0.954 1.00 0.00 O ATOM 75 CB ASN A 5 -1.058 -0.668 -2.233 1.00 0.00 C ATOM 76 CG ASN A 5 -0.087 -1.231 -3.254 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.077 -0.833 -3.302 1.00 0.00 O ATOM 78 ND2 ASN A 5 -0.560 -2.160 -4.077 1.00 0.00 N ATOM 0 H ASN A 5 -1.319 -1.610 0.463 1.00 0.00 H new ATOM 0 HA ASN A 5 0.670 -0.088 -1.082 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.857 -1.389 -2.059 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.523 0.232 -2.635 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.049 -2.573 -4.784 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.532 -2.461 -4.002 1.00 0.00 H new ATOM 85 N GLY A 6 -1.315 0.794 1.044 1.00 0.00 N ATOM 86 CA GLY A 6 -1.996 1.880 1.703 1.00 0.00 C ATOM 87 C GLY A 6 -3.491 1.649 1.727 1.00 0.00 C ATOM 88 O GLY A 6 -4.225 2.371 2.397 1.00 0.00 O ATOM 0 H GLY A 6 -1.057 0.012 1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.624 1.982 2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.777 2.816 1.189 1.00 0.00 H new ATOM 92 N VAL A 7 -3.937 0.642 0.976 1.00 0.00 N ATOM 93 CA VAL A 7 -5.350 0.307 0.882 1.00 0.00 C ATOM 94 C VAL A 7 -5.800 -0.655 1.969 1.00 0.00 C ATOM 95 O VAL A 7 -5.515 -1.852 1.912 1.00 0.00 O ATOM 96 CB VAL A 7 -5.685 -0.331 -0.477 1.00 0.00 C ATOM 97 CG1 VAL A 7 -7.116 -0.808 -0.490 1.00 0.00 C ATOM 98 CG2 VAL A 7 -5.470 0.644 -1.604 1.00 0.00 C ATOM 0 H VAL A 7 -3.329 0.041 0.420 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.879 1.253 1.002 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.016 -1.180 -0.621 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.341 -1.258 -1.457 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.260 -1.549 0.297 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.783 0.037 -0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.715 0.164 -2.552 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.112 1.513 -1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.427 0.961 -1.617 1.00 0.00 H new ATOM 108 N HIS A 8 -6.549 -0.131 2.921 1.00 0.00 N ATOM 109 CA HIS A 8 -7.096 -0.946 3.988 1.00 0.00 C ATOM 110 C HIS A 8 -8.601 -0.853 3.954 1.00 0.00 C ATOM 111 O HIS A 8 -9.165 0.157 3.538 1.00 0.00 O ATOM 112 CB HIS A 8 -6.596 -0.513 5.372 1.00 0.00 C ATOM 113 CG HIS A 8 -5.547 0.540 5.340 1.00 0.00 C ATOM 114 ND1 HIS A 8 -5.459 1.543 6.276 1.00 0.00 N ATOM 115 CD2 HIS A 8 -4.536 0.745 4.471 1.00 0.00 C ATOM 116 CE1 HIS A 8 -4.442 2.321 5.981 1.00 0.00 C ATOM 117 NE2 HIS A 8 -3.862 1.861 4.890 1.00 0.00 N ATOM 0 H HIS A 8 -6.793 0.858 2.977 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.763 -1.971 3.825 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.443 -0.149 5.954 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.203 -1.386 5.893 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.302 0.142 3.606 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.133 3.192 6.539 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.046 2.269 4.434 1.00 0.00 H new ATOM 200 N SER A 15 -10.229 1.827 1.899 1.00 0.00 N ATOM 201 CA SER A 15 -9.747 3.187 1.710 1.00 0.00 C ATOM 202 C SER A 15 -8.246 3.259 1.927 1.00 0.00 C ATOM 203 O SER A 15 -7.677 2.453 2.665 1.00 0.00 O ATOM 204 CB SER A 15 -10.461 4.142 2.667 1.00 0.00 C ATOM 205 OG SER A 15 -11.867 3.988 2.581 1.00 0.00 O ATOM 0 HA SER A 15 -9.964 3.487 0.685 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.132 3.952 3.689 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.189 5.171 2.431 1.00 0.00 H new ATOM 0 HG SER A 15 -12.082 3.053 2.380 1.00 0.00 H new ATOM 211 N VAL A 16 -7.609 4.222 1.271 1.00 0.00 N ATOM 212 CA VAL A 16 -6.170 4.396 1.382 1.00 0.00 C ATOM 213 C VAL A 16 -5.804 5.503 2.358 1.00 0.00 C ATOM 214 O VAL A 16 -6.232 6.646 2.208 1.00 0.00 O ATOM 215 CB VAL A 16 -5.534 4.754 0.028 1.00 0.00 C ATOM 216 CG1 VAL A 16 -4.021 4.646 0.098 1.00 0.00 C ATOM 217 CG2 VAL A 16 -6.049 3.874 -1.078 1.00 0.00 C ATOM 0 H VAL A 16 -8.069 4.894 0.657 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.788 3.440 1.740 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.813 5.784 -0.194 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.593 4.904 -0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.642 5.331 0.856 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.741 3.625 0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.577 4.158 -2.018 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.815 2.833 -0.854 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.129 3.993 -1.164 1.00 0.00 H new ATOM 227 N ASN A 17 -4.981 5.163 3.341 1.00 0.00 N ATOM 228 CA ASN A 17 -4.529 6.149 4.312 1.00 0.00 C ATOM 229 C ASN A 17 -3.558 7.119 3.649 1.00 0.00 C ATOM 230 O ASN A 17 -3.289 8.200 4.167 1.00 0.00 O ATOM 231 CB ASN A 17 -3.857 5.468 5.502 1.00 0.00 C ATOM 232 CG ASN A 17 -4.715 5.540 6.749 1.00 0.00 C ATOM 233 OD1 ASN A 17 -5.704 4.817 6.884 1.00 0.00 O ATOM 234 ND2 ASN A 17 -4.342 6.422 7.669 1.00 0.00 N ATOM 0 H ASN A 17 -4.616 4.222 3.486 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.396 6.700 4.677 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.657 4.425 5.258 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.894 5.941 5.695 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.882 6.521 8.529 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.516 7.000 7.516 1.00 0.00 H new ATOM 241 N TRP A 18 -3.039 6.714 2.489 1.00 0.00 N ATOM 242 CA TRP A 18 -2.099 7.527 1.729 1.00 0.00 C ATOM 243 C TRP A 18 -0.796 7.692 2.484 1.00 0.00 C ATOM 244 O TRP A 18 0.247 7.244 2.014 1.00 0.00 O ATOM 245 CB TRP A 18 -2.744 8.857 1.368 1.00 0.00 C ATOM 246 CG TRP A 18 -3.783 8.659 0.316 1.00 0.00 C ATOM 247 CD1 TRP A 18 -5.127 8.826 0.432 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.549 8.173 -0.998 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.741 8.502 -0.750 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.788 8.097 -1.644 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.402 7.806 -1.691 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.913 7.665 -2.957 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.523 7.372 -2.993 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.771 7.309 -3.615 1.00 0.00 C ATOM 0 H TRP A 18 -3.259 5.818 2.055 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.850 7.021 0.796 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.195 9.303 2.255 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.984 9.553 1.012 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.635 9.164 1.323 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.743 8.554 -0.933 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.433 7.860 -1.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.878 7.612 -3.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.640 7.076 -3.540 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.835 6.971 -4.639 1.00 0.00 H new ATOM 265 N GLY A 19 -0.847 8.284 3.668 1.00 0.00 N ATOM 266 CA GLY A 19 0.368 8.418 4.441 1.00 0.00 C ATOM 267 C GLY A 19 0.964 7.052 4.731 1.00 0.00 C ATOM 268 O GLY A 19 2.175 6.911 4.900 1.00 0.00 O ATOM 0 H GLY A 19 -1.689 8.666 4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.088 9.028 3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.156 8.935 5.377 1.00 0.00 H new ATOM 272 N GLU A 20 0.097 6.040 4.752 1.00 0.00 N ATOM 273 CA GLU A 20 0.525 4.669 4.977 1.00 0.00 C ATOM 274 C GLU A 20 1.134 4.132 3.691 1.00 0.00 C ATOM 275 O GLU A 20 2.173 3.472 3.704 1.00 0.00 O ATOM 276 CB GLU A 20 -0.660 3.801 5.404 1.00 0.00 C ATOM 277 CG GLU A 20 -0.881 3.778 6.907 1.00 0.00 C ATOM 278 CD GLU A 20 -1.418 5.088 7.451 1.00 0.00 C ATOM 279 OE1 GLU A 20 -1.031 6.154 6.937 1.00 0.00 O ATOM 280 OE2 GLU A 20 -2.233 5.048 8.399 1.00 0.00 O ATOM 0 H GLU A 20 -0.908 6.149 4.615 1.00 0.00 H new ATOM 0 HA GLU A 20 1.266 4.644 5.776 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.564 4.168 4.917 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.500 2.782 5.052 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.578 2.977 7.153 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.061 3.545 7.403 1.00 0.00 H new ATOM 287 N ALA A 21 0.478 4.459 2.577 1.00 0.00 N ATOM 288 CA ALA A 21 0.938 4.049 1.262 1.00 0.00 C ATOM 289 C ALA A 21 2.227 4.764 0.918 1.00 0.00 C ATOM 290 O ALA A 21 3.149 4.182 0.346 1.00 0.00 O ATOM 291 CB ALA A 21 -0.110 4.392 0.224 1.00 0.00 C ATOM 0 H ALA A 21 -0.380 5.011 2.566 1.00 0.00 H new ATOM 0 HA ALA A 21 1.110 2.973 1.270 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.239 4.083 -0.761 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.039 3.873 0.459 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.285 5.468 0.226 1.00 0.00 H new ATOM 297 N PHE A 22 2.291 6.031 1.301 1.00 0.00 N ATOM 298 CA PHE A 22 3.466 6.845 1.060 1.00 0.00 C ATOM 299 C PHE A 22 4.659 6.204 1.737 1.00 0.00 C ATOM 300 O PHE A 22 5.771 6.216 1.214 1.00 0.00 O ATOM 301 CB PHE A 22 3.239 8.240 1.617 1.00 0.00 C ATOM 302 CG PHE A 22 4.442 9.125 1.529 1.00 0.00 C ATOM 303 CD1 PHE A 22 4.916 9.552 0.303 1.00 0.00 C ATOM 304 CD2 PHE A 22 5.082 9.543 2.674 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.008 10.389 0.224 1.00 0.00 C ATOM 306 CE2 PHE A 22 6.180 10.375 2.603 1.00 0.00 C ATOM 307 CZ PHE A 22 6.639 10.802 1.376 1.00 0.00 C ATOM 0 H PHE A 22 1.535 6.517 1.783 1.00 0.00 H new ATOM 0 HA PHE A 22 3.654 6.918 -0.011 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.415 8.707 1.078 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.933 8.160 2.660 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.426 9.226 -0.602 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.721 9.216 3.638 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.368 10.720 -0.739 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.679 10.691 3.507 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.493 11.460 1.318 1.00 0.00 H new ATOM 317 N SER A 23 4.398 5.637 2.903 1.00 0.00 N ATOM 318 CA SER A 23 5.429 4.940 3.666 1.00 0.00 C ATOM 319 C SER A 23 5.802 3.653 2.934 1.00 0.00 C ATOM 320 O SER A 23 6.937 3.186 3.004 1.00 0.00 O ATOM 321 CB SER A 23 4.932 4.619 5.079 1.00 0.00 C ATOM 322 OG SER A 23 6.015 4.424 5.973 1.00 0.00 O ATOM 0 H SER A 23 3.479 5.644 3.346 1.00 0.00 H new ATOM 0 HA SER A 23 6.306 5.581 3.755 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.302 5.432 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.312 3.723 5.054 1.00 0.00 H new ATOM 0 HG SER A 23 5.669 4.222 6.867 1.00 0.00 H new ATOM 328 N ALA A 24 4.826 3.101 2.212 1.00 0.00 N ATOM 329 CA ALA A 24 5.029 1.882 1.437 1.00 0.00 C ATOM 330 C ALA A 24 5.859 2.193 0.203 1.00 0.00 C ATOM 331 O ALA A 24 6.813 1.486 -0.119 1.00 0.00 O ATOM 332 CB ALA A 24 3.693 1.289 1.027 1.00 0.00 C ATOM 0 H ALA A 24 3.883 3.484 2.150 1.00 0.00 H new ATOM 0 HA ALA A 24 5.558 1.155 2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.860 0.380 0.449 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.112 1.051 1.918 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.146 2.010 0.419 1.00 0.00 H new ATOM 338 N GLY A 25 5.484 3.270 -0.477 1.00 0.00 N ATOM 339 CA GLY A 25 6.203 3.685 -1.664 1.00 0.00 C ATOM 340 C GLY A 25 7.638 4.052 -1.347 1.00 0.00 C ATOM 341 O GLY A 25 8.555 3.650 -2.060 1.00 0.00 O ATOM 0 H GLY A 25 4.693 3.863 -0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.187 2.881 -2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.699 4.540 -2.115 1.00 0.00 H new ATOM 345 N VAL A 26 7.837 4.818 -0.273 1.00 0.00 N ATOM 346 CA VAL A 26 9.185 5.222 0.129 1.00 0.00 C ATOM 347 C VAL A 26 10.038 4.008 0.453 1.00 0.00 C ATOM 348 O VAL A 26 11.215 3.965 0.121 1.00 0.00 O ATOM 349 CB VAL A 26 9.157 6.136 1.366 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.563 6.532 1.781 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.322 7.360 1.092 1.00 0.00 C ATOM 0 H VAL A 26 7.091 5.168 0.328 1.00 0.00 H new ATOM 0 HA VAL A 26 9.613 5.767 -0.712 1.00 0.00 H new ATOM 0 HB VAL A 26 8.706 5.582 2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.515 7.178 2.658 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.137 5.637 2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 26 11.047 7.066 0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.311 7.998 1.976 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.747 7.910 0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.303 7.058 0.849 1.00 0.00 H new ATOM 361 N HIS A 27 9.440 3.006 1.080 1.00 0.00 N ATOM 362 CA HIS A 27 10.173 1.795 1.411 1.00 0.00 C ATOM 363 C HIS A 27 10.652 1.138 0.125 1.00 0.00 C ATOM 364 O HIS A 27 11.768 0.633 0.044 1.00 0.00 O ATOM 365 CB HIS A 27 9.281 0.842 2.208 1.00 0.00 C ATOM 366 CG HIS A 27 8.925 1.369 3.556 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.161 2.669 3.930 1.00 0.00 N ATOM 368 CD2 HIS A 27 8.343 0.769 4.622 1.00 0.00 C ATOM 369 CE1 HIS A 27 8.743 2.851 5.163 1.00 0.00 C ATOM 370 NE2 HIS A 27 8.240 1.715 5.609 1.00 0.00 N ATOM 0 H HIS A 27 8.461 3.007 1.367 1.00 0.00 H new ATOM 0 HA HIS A 27 11.037 2.043 2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.367 0.652 1.645 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.790 -0.115 2.321 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.021 -0.260 4.683 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.801 3.775 5.718 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.840 1.566 6.536 1.00 0.00 H new ATOM 379 N ARG A 28 9.789 1.177 -0.883 1.00 0.00 N ATOM 380 CA ARG A 28 10.090 0.617 -2.194 1.00 0.00 C ATOM 381 C ARG A 28 11.091 1.491 -2.961 1.00 0.00 C ATOM 382 O ARG A 28 12.046 0.983 -3.548 1.00 0.00 O ATOM 383 CB ARG A 28 8.794 0.470 -2.995 1.00 0.00 C ATOM 384 CG ARG A 28 8.992 -0.038 -4.414 1.00 0.00 C ATOM 385 CD ARG A 28 9.520 -1.462 -4.426 1.00 0.00 C ATOM 386 NE ARG A 28 10.951 -1.505 -4.712 1.00 0.00 N ATOM 387 CZ ARG A 28 11.616 -2.618 -5.012 1.00 0.00 C ATOM 388 NH1 ARG A 28 10.986 -3.785 -5.054 1.00 0.00 N ATOM 389 NH2 ARG A 28 12.916 -2.564 -5.271 1.00 0.00 N ATOM 0 H ARG A 28 8.862 1.597 -0.814 1.00 0.00 H new ATOM 0 HA ARG A 28 10.548 -0.362 -2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.129 -0.213 -2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.293 1.437 -3.034 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.045 0.005 -4.952 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.688 0.614 -4.941 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.328 -1.930 -3.460 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.982 -2.043 -5.174 1.00 0.00 H new ATOM 0 HE ARG A 28 11.473 -0.629 -4.680 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.987 -3.832 -4.856 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.501 -4.635 -5.285 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.405 -1.670 -5.240 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.426 -3.417 -5.501 1.00 0.00 H new ATOM 403 N LEU A 29 10.849 2.805 -2.977 1.00 0.00 N ATOM 404 CA LEU A 29 11.713 3.741 -3.698 1.00 0.00 C ATOM 405 C LEU A 29 13.038 3.992 -2.975 1.00 0.00 C ATOM 406 O LEU A 29 14.092 4.085 -3.603 1.00 0.00 O ATOM 407 CB LEU A 29 10.974 5.062 -3.961 1.00 0.00 C ATOM 408 CG LEU A 29 11.099 6.137 -2.879 1.00 0.00 C ATOM 409 CD1 LEU A 29 12.324 7.005 -3.125 1.00 0.00 C ATOM 410 CD2 LEU A 29 9.842 6.993 -2.840 1.00 0.00 C ATOM 0 H LEU A 29 10.062 3.243 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 29 11.960 3.278 -4.653 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.340 5.478 -4.900 1.00 0.00 H new ATOM 0 HB3 LEU A 29 9.916 4.840 -4.102 1.00 0.00 H new ATOM 0 HG LEU A 29 11.217 5.644 -1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.395 7.763 -2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 29 13.219 6.383 -3.110 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.236 7.491 -4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.944 7.754 -2.066 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.700 7.476 -3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.980 6.364 -2.619 1.00 0.00 H new ATOM 422 N ALA A 30 12.965 4.121 -1.662 1.00 0.00 N ATOM 423 CA ALA A 30 14.139 4.390 -0.841 1.00 0.00 C ATOM 424 C ALA A 30 15.037 3.163 -0.682 1.00 0.00 C ATOM 425 O ALA A 30 16.204 3.292 -0.317 1.00 0.00 O ATOM 426 CB ALA A 30 13.697 4.899 0.521 1.00 0.00 C ATOM 0 H ALA A 30 12.096 4.043 -1.134 1.00 0.00 H new ATOM 0 HA ALA A 30 14.732 5.150 -1.350 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.574 5.101 1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 30 13.122 5.817 0.397 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.078 4.145 1.008 1.00 0.00 H new