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 2 TYR OH : rot 15:sc= -2.34 USER MOD Set 1.2: A 8 HIS : no HE2:sc= -9.14! C(o=-12!,f=-10!) USER MOD Set 1.3: A 17 ASN : amide:sc= -0.695 K(o=-12,f=-11) USER MOD Single : A 1 LYS N :NH3+ 149:sc= -0.26 (180deg=-1.12!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0797 K(o=-0.08,f=-1) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -81:sc= 1.21 USER MOD Single : A 27 HIS : no HD1:sc= -3.69 K(o=-3.7,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.593 -4.467 7.189 1.00 0.00 N ATOM 2 CA LYS A 1 -7.540 -5.323 6.579 1.00 0.00 C ATOM 3 C LYS A 1 -6.503 -4.482 5.850 1.00 0.00 C ATOM 4 O LYS A 1 -6.803 -3.873 4.828 1.00 0.00 O ATOM 5 CB LYS A 1 -8.201 -6.282 5.586 1.00 0.00 C ATOM 6 CG LYS A 1 -8.984 -5.576 4.489 1.00 0.00 C ATOM 7 CD LYS A 1 -10.100 -6.454 3.947 1.00 0.00 C ATOM 8 CE LYS A 1 -9.553 -7.736 3.342 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.619 -8.757 3.145 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.495 -4.985 7.206 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.318 -4.218 8.161 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.703 -3.599 6.627 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.035 -5.876 7.371 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.433 -6.906 5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.871 -6.949 6.128 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.406 -4.650 4.880 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.309 -5.302 3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.796 -6.697 4.750 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.663 -5.905 3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.082 -7.513 2.384 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.777 -8.142 3.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.205 -9.616 2.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.051 -8.989 4.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.347 -8.380 2.505 1.00 0.00 H new ATOM 22 N TYR A 2 -5.278 -4.453 6.367 1.00 0.00 N ATOM 23 CA TYR A 2 -4.224 -3.685 5.735 1.00 0.00 C ATOM 24 C TYR A 2 -3.624 -4.476 4.583 1.00 0.00 C ATOM 25 O TYR A 2 -3.425 -5.685 4.691 1.00 0.00 O ATOM 26 CB TYR A 2 -3.136 -3.333 6.733 1.00 0.00 C ATOM 27 CG TYR A 2 -2.773 -1.883 6.681 1.00 0.00 C ATOM 28 CD1 TYR A 2 -3.595 -0.957 7.270 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.627 -1.444 6.045 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.292 0.386 7.237 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.312 -0.107 5.999 1.00 0.00 C ATOM 32 CZ TYR A 2 -2.151 0.809 6.598 1.00 0.00 C ATOM 33 OH TYR A 2 -1.846 2.148 6.563 1.00 0.00 O ATOM 0 H TYR A 2 -4.998 -4.949 7.213 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.658 -2.760 5.355 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.471 -3.587 7.739 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.250 -3.936 6.531 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.495 -1.286 7.768 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.970 -2.162 5.577 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -3.947 1.102 7.710 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.414 0.224 5.498 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.391 2.625 7.223 1.00 0.00 H new ATOM 43 N TYR A 3 -3.335 -3.794 3.484 1.00 0.00 N ATOM 44 CA TYR A 3 -2.766 -4.455 2.311 1.00 0.00 C ATOM 45 C TYR A 3 -1.284 -4.134 2.167 1.00 0.00 C ATOM 46 O TYR A 3 -0.783 -3.979 1.054 1.00 0.00 O ATOM 47 CB TYR A 3 -3.524 -4.025 1.051 1.00 0.00 C ATOM 48 CG TYR A 3 -4.719 -4.897 0.743 1.00 0.00 C ATOM 49 CD1 TYR A 3 -4.551 -6.174 0.232 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.012 -4.445 0.971 1.00 0.00 C ATOM 51 CE1 TYR A 3 -5.639 -6.981 -0.044 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.106 -5.243 0.699 1.00 0.00 C ATOM 53 CZ TYR A 3 -6.915 -6.511 0.192 1.00 0.00 C ATOM 54 OH TYR A 3 -8.002 -7.309 -0.083 1.00 0.00 O ATOM 0 H TYR A 3 -3.483 -2.790 3.377 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.868 -5.532 2.442 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.857 -2.994 1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.842 -4.043 0.201 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.554 -6.545 0.046 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.165 -3.452 1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.491 -7.974 -0.442 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.105 -4.876 0.882 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.826 -6.828 0.141 1.00 0.00 H new ATOM 64 N GLY A 4 -0.593 -4.012 3.300 1.00 0.00 N ATOM 65 CA GLY A 4 0.828 -3.695 3.281 1.00 0.00 C ATOM 66 C GLY A 4 1.175 -2.607 2.276 1.00 0.00 C ATOM 67 O GLY A 4 2.313 -2.515 1.818 1.00 0.00 O ATOM 0 H GLY A 4 -0.992 -4.127 4.232 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.138 -3.376 4.276 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.394 -4.596 3.044 1.00 0.00 H new ATOM 71 N ASN A 5 0.181 -1.792 1.926 1.00 0.00 N ATOM 72 CA ASN A 5 0.364 -0.711 0.967 1.00 0.00 C ATOM 73 C ASN A 5 -0.521 0.468 1.336 1.00 0.00 C ATOM 74 O ASN A 5 -1.030 1.170 0.464 1.00 0.00 O ATOM 75 CB ASN A 5 0.014 -1.193 -0.443 1.00 0.00 C ATOM 76 CG ASN A 5 1.176 -1.893 -1.121 1.00 0.00 C ATOM 77 OD1 ASN A 5 2.332 -1.510 -0.949 1.00 0.00 O ATOM 78 ND2 ASN A 5 0.872 -2.927 -1.897 1.00 0.00 N ATOM 0 H ASN A 5 -0.766 -1.864 2.298 1.00 0.00 H new ATOM 0 HA ASN A 5 1.408 -0.398 0.989 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.836 -1.874 -0.391 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.297 -0.341 -1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.612 -3.438 -2.379 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.101 -3.210 -2.011 1.00 0.00 H new ATOM 85 N GLY A 6 -0.723 0.669 2.632 1.00 0.00 N ATOM 86 CA GLY A 6 -1.573 1.753 3.077 1.00 0.00 C ATOM 87 C GLY A 6 -2.951 1.679 2.454 1.00 0.00 C ATOM 88 O GLY A 6 -3.428 2.649 1.876 1.00 0.00 O ATOM 0 H GLY A 6 -0.316 0.104 3.378 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.663 1.722 4.163 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.110 2.706 2.822 1.00 0.00 H new ATOM 92 N VAL A 7 -3.585 0.517 2.565 1.00 0.00 N ATOM 93 CA VAL A 7 -4.920 0.305 2.014 1.00 0.00 C ATOM 94 C VAL A 7 -5.702 -0.676 2.866 1.00 0.00 C ATOM 95 O VAL A 7 -5.456 -1.883 2.830 1.00 0.00 O ATOM 96 CB VAL A 7 -4.886 -0.217 0.570 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.237 -0.780 0.205 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.535 0.894 -0.392 1.00 0.00 C ATOM 0 H VAL A 7 -3.193 -0.299 3.035 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.408 1.280 2.015 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.126 -0.995 0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.212 -1.150 -0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.485 -1.599 0.881 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.992 0.002 0.290 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.516 0.502 -1.409 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.281 1.686 -0.322 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.554 1.297 -0.140 1.00 0.00 H new ATOM 108 N HIS A 8 -6.649 -0.150 3.620 1.00 0.00 N ATOM 109 CA HIS A 8 -7.480 -0.971 4.477 1.00 0.00 C ATOM 110 C HIS A 8 -8.921 -0.912 4.023 1.00 0.00 C ATOM 111 O HIS A 8 -9.342 0.040 3.369 1.00 0.00 O ATOM 112 CB HIS A 8 -7.373 -0.526 5.941 1.00 0.00 C ATOM 113 CG HIS A 8 -6.600 0.740 6.127 1.00 0.00 C ATOM 114 ND1 HIS A 8 -7.041 1.788 6.904 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.405 1.122 5.626 1.00 0.00 C ATOM 116 CE1 HIS A 8 -6.151 2.761 6.872 1.00 0.00 C ATOM 117 NE2 HIS A 8 -5.147 2.381 6.102 1.00 0.00 N ATOM 0 H HIS A 8 -6.862 0.847 3.655 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.125 -1.999 4.405 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.376 -0.392 6.345 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.899 -1.319 6.519 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -7.919 1.809 7.423 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.771 0.543 4.972 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.230 3.707 7.387 1.00 0.00 H new ATOM 200 N SER A 15 -10.073 2.011 2.067 1.00 0.00 N ATOM 201 CA SER A 15 -9.576 3.372 2.202 1.00 0.00 C ATOM 202 C SER A 15 -8.055 3.362 2.220 1.00 0.00 C ATOM 203 O SER A 15 -7.440 2.295 2.214 1.00 0.00 O ATOM 204 CB SER A 15 -10.117 4.020 3.478 1.00 0.00 C ATOM 205 OG SER A 15 -10.135 5.434 3.365 1.00 0.00 O ATOM 0 HA SER A 15 -9.921 3.958 1.350 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.125 3.655 3.676 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.500 3.728 4.328 1.00 0.00 H new ATOM 0 HG SER A 15 -10.486 5.824 4.193 1.00 0.00 H new ATOM 211 N VAL A 16 -7.451 4.542 2.221 1.00 0.00 N ATOM 212 CA VAL A 16 -5.999 4.647 2.226 1.00 0.00 C ATOM 213 C VAL A 16 -5.514 5.710 3.205 1.00 0.00 C ATOM 214 O VAL A 16 -5.960 6.855 3.163 1.00 0.00 O ATOM 215 CB VAL A 16 -5.453 4.988 0.826 1.00 0.00 C ATOM 216 CG1 VAL A 16 -3.943 5.101 0.851 1.00 0.00 C ATOM 217 CG2 VAL A 16 -5.856 3.947 -0.182 1.00 0.00 C ATOM 0 H VAL A 16 -7.941 5.436 2.218 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.625 3.672 2.537 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.881 5.947 0.535 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.580 5.342 -0.148 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.649 5.889 1.544 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.513 4.153 1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.457 4.214 -1.160 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.460 2.977 0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.943 3.895 -0.236 1.00 0.00 H new ATOM 227 N ASN A 17 -4.574 5.332 4.064 1.00 0.00 N ATOM 228 CA ASN A 17 -4.007 6.273 5.022 1.00 0.00 C ATOM 229 C ASN A 17 -3.084 7.242 4.291 1.00 0.00 C ATOM 230 O ASN A 17 -2.809 8.345 4.763 1.00 0.00 O ATOM 231 CB ASN A 17 -3.235 5.539 6.122 1.00 0.00 C ATOM 232 CG ASN A 17 -3.787 5.834 7.503 1.00 0.00 C ATOM 233 OD1 ASN A 17 -3.034 6.084 8.444 1.00 0.00 O ATOM 234 ND2 ASN A 17 -5.108 5.807 7.632 1.00 0.00 N ATOM 0 H ASN A 17 -4.191 4.388 4.117 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.820 6.825 5.494 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.276 4.465 5.938 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.185 5.829 6.082 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.536 5.998 8.538 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.695 5.595 6.825 1.00 0.00 H new ATOM 241 N TRP A 18 -2.613 6.802 3.128 1.00 0.00 N ATOM 242 CA TRP A 18 -1.729 7.593 2.285 1.00 0.00 C ATOM 243 C TRP A 18 -0.369 7.776 2.923 1.00 0.00 C ATOM 244 O TRP A 18 0.622 7.273 2.405 1.00 0.00 O ATOM 245 CB TRP A 18 -2.394 8.919 1.927 1.00 0.00 C ATOM 246 CG TRP A 18 -3.504 8.702 0.955 1.00 0.00 C ATOM 247 CD1 TRP A 18 -4.839 8.845 1.174 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.367 8.228 -0.381 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.538 8.514 0.042 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.653 8.134 -0.928 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.272 7.888 -1.168 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.876 7.708 -2.231 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.491 7.461 -2.461 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.786 7.377 -2.983 1.00 0.00 C ATOM 0 H TRP A 18 -2.836 5.883 2.744 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.554 7.052 1.355 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.780 9.394 2.829 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.657 9.599 1.500 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.283 9.171 2.103 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.552 8.546 -0.060 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.269 7.957 -0.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.876 7.641 -2.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.649 7.187 -3.080 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.926 7.044 -4.001 1.00 0.00 H new ATOM 265 N GLY A 19 -0.308 8.453 4.059 1.00 0.00 N ATOM 266 CA GLY A 19 0.971 8.611 4.714 1.00 0.00 C ATOM 267 C GLY A 19 1.576 7.256 5.027 1.00 0.00 C ATOM 268 O GLY A 19 2.796 7.087 5.016 1.00 0.00 O ATOM 0 H GLY A 19 -1.102 8.887 4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.647 9.179 4.074 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.847 9.182 5.634 1.00 0.00 H new ATOM 272 N GLU A 20 0.702 6.277 5.272 1.00 0.00 N ATOM 273 CA GLU A 20 1.128 4.911 5.551 1.00 0.00 C ATOM 274 C GLU A 20 1.593 4.266 4.254 1.00 0.00 C ATOM 275 O GLU A 20 2.609 3.570 4.213 1.00 0.00 O ATOM 276 CB GLU A 20 -0.021 4.105 6.170 1.00 0.00 C ATOM 277 CG GLU A 20 -0.211 4.367 7.656 1.00 0.00 C ATOM 278 CD GLU A 20 0.398 3.283 8.523 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.630 3.311 8.734 1.00 0.00 O ATOM 280 OE2 GLU A 20 -0.356 2.405 8.992 1.00 0.00 O ATOM 0 H GLU A 20 -0.309 6.410 5.282 1.00 0.00 H new ATOM 0 HA GLU A 20 1.950 4.925 6.267 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.946 4.344 5.645 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.167 3.042 6.017 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.238 5.327 7.912 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.276 4.445 7.874 1.00 0.00 H new ATOM 287 N ALA A 21 0.848 4.536 3.184 1.00 0.00 N ATOM 288 CA ALA A 21 1.178 4.022 1.866 1.00 0.00 C ATOM 289 C ALA A 21 2.401 4.739 1.323 1.00 0.00 C ATOM 290 O ALA A 21 3.222 4.154 0.621 1.00 0.00 O ATOM 291 CB ALA A 21 0.014 4.240 0.933 1.00 0.00 C ATOM 0 H ALA A 21 0.007 5.112 3.210 1.00 0.00 H new ATOM 0 HA ALA A 21 1.391 2.956 1.942 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.263 3.854 -0.056 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.862 3.718 1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.201 5.306 0.863 1.00 0.00 H new ATOM 297 N PHE A 22 2.522 6.013 1.682 1.00 0.00 N ATOM 298 CA PHE A 22 3.647 6.828 1.262 1.00 0.00 C ATOM 299 C PHE A 22 4.923 6.203 1.783 1.00 0.00 C ATOM 300 O PHE A 22 5.944 6.172 1.101 1.00 0.00 O ATOM 301 CB PHE A 22 3.501 8.242 1.822 1.00 0.00 C ATOM 302 CG PHE A 22 4.526 9.207 1.301 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.816 9.205 1.803 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.199 10.113 0.305 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.762 10.090 1.324 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.141 11.000 -0.179 1.00 0.00 C ATOM 307 CZ PHE A 22 6.424 10.990 0.331 1.00 0.00 C ATOM 0 H PHE A 22 1.846 6.503 2.268 1.00 0.00 H new ATOM 0 HA PHE A 22 3.677 6.881 0.174 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.506 8.617 1.581 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.572 8.202 2.909 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.086 8.503 2.578 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.197 10.126 -0.097 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.765 10.079 1.725 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.874 11.701 -0.956 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.162 11.684 -0.045 1.00 0.00 H new ATOM 317 N SER A 23 4.832 5.679 2.994 1.00 0.00 N ATOM 318 CA SER A 23 5.962 5.011 3.628 1.00 0.00 C ATOM 319 C SER A 23 6.247 3.699 2.917 1.00 0.00 C ATOM 320 O SER A 23 7.390 3.248 2.841 1.00 0.00 O ATOM 321 CB SER A 23 5.681 4.756 5.110 1.00 0.00 C ATOM 322 OG SER A 23 4.843 3.626 5.284 1.00 0.00 O ATOM 0 H SER A 23 3.985 5.702 3.562 1.00 0.00 H new ATOM 0 HA SER A 23 6.835 5.659 3.553 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.621 4.601 5.640 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.208 5.634 5.550 1.00 0.00 H new ATOM 0 HG SER A 23 3.910 3.885 5.135 1.00 0.00 H new ATOM 328 N ALA A 24 5.187 3.092 2.392 1.00 0.00 N ATOM 329 CA ALA A 24 5.302 1.832 1.677 1.00 0.00 C ATOM 330 C ALA A 24 5.907 2.059 0.301 1.00 0.00 C ATOM 331 O ALA A 24 6.835 1.362 -0.109 1.00 0.00 O ATOM 332 CB ALA A 24 3.935 1.180 1.551 1.00 0.00 C ATOM 0 H ALA A 24 4.236 3.457 2.450 1.00 0.00 H new ATOM 0 HA ALA A 24 5.959 1.168 2.238 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.030 0.236 1.014 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.528 0.993 2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.265 1.843 1.004 1.00 0.00 H new ATOM 338 N GLY A 25 5.372 3.047 -0.404 1.00 0.00 N ATOM 339 CA GLY A 25 5.863 3.367 -1.727 1.00 0.00 C ATOM 340 C GLY A 25 7.286 3.888 -1.707 1.00 0.00 C ATOM 341 O GLY A 25 8.071 3.577 -2.595 1.00 0.00 O ATOM 0 H GLY A 25 4.603 3.634 -0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.814 2.477 -2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.212 4.114 -2.182 1.00 0.00 H new ATOM 345 N VAL A 26 7.625 4.685 -0.696 1.00 0.00 N ATOM 346 CA VAL A 26 8.972 5.236 -0.592 1.00 0.00 C ATOM 347 C VAL A 26 9.981 4.121 -0.398 1.00 0.00 C ATOM 348 O VAL A 26 11.061 4.145 -0.978 1.00 0.00 O ATOM 349 CB VAL A 26 9.104 6.240 0.573 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.547 6.691 0.732 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.195 7.437 0.359 1.00 0.00 C ATOM 0 H VAL A 26 6.992 4.961 0.055 1.00 0.00 H new ATOM 0 HA VAL A 26 9.170 5.767 -1.523 1.00 0.00 H new ATOM 0 HB VAL A 26 8.797 5.736 1.490 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.618 7.398 1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.178 5.826 0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.881 7.172 -0.187 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.305 8.131 1.192 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.467 7.939 -0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.160 7.102 0.300 1.00 0.00 H new ATOM 361 N HIS A 27 9.625 3.126 0.401 1.00 0.00 N ATOM 362 CA HIS A 27 10.518 2.004 0.626 1.00 0.00 C ATOM 363 C HIS A 27 10.767 1.301 -0.701 1.00 0.00 C ATOM 364 O HIS A 27 11.872 0.857 -0.989 1.00 0.00 O ATOM 365 CB HIS A 27 9.914 1.031 1.639 1.00 0.00 C ATOM 366 CG HIS A 27 9.618 1.658 2.958 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.932 2.964 3.249 1.00 0.00 N ATOM 368 CD2 HIS A 27 9.041 1.150 4.071 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.563 3.235 4.484 1.00 0.00 C ATOM 370 NE2 HIS A 27 9.019 2.152 5.006 1.00 0.00 N ATOM 0 H HIS A 27 8.736 3.074 0.898 1.00 0.00 H new ATOM 0 HA HIS A 27 11.462 2.367 1.032 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.994 0.615 1.228 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.602 0.199 1.787 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.668 0.145 4.199 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.685 4.184 4.985 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.643 2.073 5.951 1.00 0.00 H new ATOM 379 N ARG A 28 9.725 1.227 -1.515 1.00 0.00 N ATOM 380 CA ARG A 28 9.815 0.603 -2.826 1.00 0.00 C ATOM 381 C ARG A 28 10.638 1.462 -3.792 1.00 0.00 C ATOM 382 O ARG A 28 11.544 0.967 -4.463 1.00 0.00 O ATOM 383 CB ARG A 28 8.408 0.375 -3.383 1.00 0.00 C ATOM 384 CG ARG A 28 8.381 -0.150 -4.809 1.00 0.00 C ATOM 385 CD ARG A 28 7.340 -1.245 -4.980 1.00 0.00 C ATOM 386 NE ARG A 28 7.740 -2.485 -4.320 1.00 0.00 N ATOM 387 CZ ARG A 28 6.937 -3.536 -4.166 1.00 0.00 C ATOM 388 NH1 ARG A 28 5.690 -3.499 -4.616 1.00 0.00 N ATOM 389 NH2 ARG A 28 7.383 -4.626 -3.556 1.00 0.00 N ATOM 0 H ARG A 28 8.801 1.594 -1.288 1.00 0.00 H new ATOM 0 HA ARG A 28 10.322 -0.356 -2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.884 -0.330 -2.738 1.00 0.00 H new ATOM 0 HB3 ARG A 28 7.857 1.314 -3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.165 0.669 -5.495 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.365 -0.537 -5.074 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.388 -0.907 -4.572 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.183 -1.433 -6.042 1.00 0.00 H new ATOM 0 HE ARG A 28 8.690 -2.550 -3.956 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.341 -2.662 -5.083 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.080 -4.307 -4.495 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.340 -4.659 -3.205 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.769 -5.432 -3.438 1.00 0.00 H new ATOM 403 N LEU A 29 10.307 2.751 -3.859 1.00 0.00 N ATOM 404 CA LEU A 29 10.999 3.689 -4.745 1.00 0.00 C ATOM 405 C LEU A 29 12.419 3.961 -4.286 1.00 0.00 C ATOM 406 O LEU A 29 13.371 3.912 -5.064 1.00 0.00 O ATOM 407 CB LEU A 29 10.248 5.014 -4.802 1.00 0.00 C ATOM 408 CG LEU A 29 8.757 4.898 -5.076 1.00 0.00 C ATOM 409 CD1 LEU A 29 8.159 6.273 -5.302 1.00 0.00 C ATOM 410 CD2 LEU A 29 8.512 3.990 -6.262 1.00 0.00 C ATOM 0 H LEU A 29 9.560 3.172 -3.307 1.00 0.00 H new ATOM 0 HA LEU A 29 11.032 3.227 -5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 29 10.388 5.535 -3.855 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.697 5.635 -5.577 1.00 0.00 H new ATOM 0 HG LEU A 29 8.267 4.456 -4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.091 6.178 -5.497 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.312 6.887 -4.414 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.643 6.744 -6.157 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.441 3.915 -6.448 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.005 4.401 -7.143 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.914 2.999 -6.051 1.00 0.00 H new ATOM 422 N ALA A 30 12.526 4.292 -3.018 1.00 0.00 N ATOM 423 CA ALA A 30 13.804 4.641 -2.403 1.00 0.00 C ATOM 424 C ALA A 30 14.794 3.476 -2.372 1.00 0.00 C ATOM 425 O ALA A 30 16.006 3.698 -2.385 1.00 0.00 O ATOM 426 CB ALA A 30 13.561 5.162 -0.997 1.00 0.00 C ATOM 0 H ALA A 30 11.733 4.329 -2.377 1.00 0.00 H new ATOM 0 HA ALA A 30 14.260 5.415 -3.020 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.514 5.423 -0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.925 6.046 -1.041 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.070 4.391 -0.403 1.00 0.00 H new