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 Single : A 1 LYS N :NH3+ 155:sc= -0.366 (180deg=-1.63!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 30:sc= -2.37 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.619 K(o=-0.62,f=-3.1) USER MOD Single : A 8 HIS : no HE2:sc= -7.55! C(o=-7.6!,f=-5.1!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.25) USER MOD Single : A 23 SER OG : rot -80:sc= 1.12 USER MOD Single : A 27 HIS : no HD1:sc= -2.68! C(o=-2.7!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.629 -4.444 7.737 1.00 0.00 N ATOM 2 CA LYS A 1 -7.588 -5.319 7.134 1.00 0.00 C ATOM 3 C LYS A 1 -6.574 -4.509 6.351 1.00 0.00 C ATOM 4 O LYS A 1 -6.891 -3.981 5.290 1.00 0.00 O ATOM 5 CB LYS A 1 -8.255 -6.316 6.187 1.00 0.00 C ATOM 6 CG LYS A 1 -9.215 -5.670 5.203 1.00 0.00 C ATOM 7 CD LYS A 1 -10.319 -6.635 4.798 1.00 0.00 C ATOM 8 CE LYS A 1 -10.580 -6.594 3.300 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.031 -6.464 2.997 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.499 -4.993 7.889 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.288 -4.076 8.648 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.829 -3.650 7.096 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.072 -5.838 7.941 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.483 -6.850 5.632 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.795 -7.058 6.775 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.654 -4.778 5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.669 -5.346 4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.043 -7.648 5.092 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.235 -6.386 5.334 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.040 -5.756 2.859 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.192 -7.502 2.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.170 -6.439 1.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.543 -7.277 3.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.396 -5.585 3.416 1.00 0.00 H new ATOM 22 N TYR A 2 -5.353 -4.420 6.857 1.00 0.00 N ATOM 23 CA TYR A 2 -4.318 -3.676 6.168 1.00 0.00 C ATOM 24 C TYR A 2 -3.704 -4.531 5.071 1.00 0.00 C ATOM 25 O TYR A 2 -3.585 -5.747 5.216 1.00 0.00 O ATOM 26 CB TYR A 2 -3.238 -3.231 7.141 1.00 0.00 C ATOM 27 CG TYR A 2 -2.902 -1.783 7.003 1.00 0.00 C ATOM 28 CD1 TYR A 2 -3.810 -0.834 7.407 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.700 -1.365 6.460 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.535 0.507 7.284 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.414 -0.027 6.330 1.00 0.00 C ATOM 32 CZ TYR A 2 -2.335 0.909 6.745 1.00 0.00 C ATOM 33 OH TYR A 2 -2.058 2.249 6.619 1.00 0.00 O ATOM 0 H TYR A 2 -5.060 -4.850 7.734 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.770 -2.790 5.722 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.569 -3.428 8.161 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.339 -3.826 6.978 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.754 -1.147 7.828 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.978 -2.099 6.134 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -4.257 1.241 7.609 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.473 0.288 5.905 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.516 2.746 7.329 1.00 0.00 H new ATOM 43 N TYR A 3 -3.325 -3.891 3.972 1.00 0.00 N ATOM 44 CA TYR A 3 -2.739 -4.602 2.840 1.00 0.00 C ATOM 45 C TYR A 3 -1.245 -4.323 2.714 1.00 0.00 C ATOM 46 O TYR A 3 -0.710 -4.265 1.605 1.00 0.00 O ATOM 47 CB TYR A 3 -3.453 -4.186 1.553 1.00 0.00 C ATOM 48 CG TYR A 3 -4.604 -5.088 1.187 1.00 0.00 C ATOM 49 CD1 TYR A 3 -4.373 -6.375 0.727 1.00 0.00 C ATOM 50 CD2 TYR A 3 -5.918 -4.654 1.300 1.00 0.00 C ATOM 51 CE1 TYR A 3 -5.420 -7.210 0.389 1.00 0.00 C ATOM 52 CE2 TYR A 3 -6.972 -5.482 0.963 1.00 0.00 C ATOM 53 CZ TYR A 3 -6.718 -6.759 0.508 1.00 0.00 C ATOM 54 OH TYR A 3 -7.764 -7.585 0.168 1.00 0.00 O ATOM 0 H TYR A 3 -3.412 -2.883 3.839 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.865 -5.671 3.009 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.822 -3.166 1.664 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.734 -4.177 0.734 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.358 -6.731 0.631 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.119 -3.655 1.657 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.223 -8.211 0.033 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.989 -5.131 1.055 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.612 -7.115 0.311 1.00 0.00 H new ATOM 64 N GLY A 4 -0.575 -4.123 3.848 1.00 0.00 N ATOM 65 CA GLY A 4 0.850 -3.837 3.828 1.00 0.00 C ATOM 66 C GLY A 4 1.222 -2.770 2.808 1.00 0.00 C ATOM 67 O GLY A 4 2.382 -2.660 2.407 1.00 0.00 O ATOM 0 H GLY A 4 -0.993 -4.154 4.778 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.165 -3.511 4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.397 -4.753 3.605 1.00 0.00 H new ATOM 71 N ASN A 5 0.229 -1.992 2.383 1.00 0.00 N ATOM 72 CA ASN A 5 0.435 -0.928 1.408 1.00 0.00 C ATOM 73 C ASN A 5 -0.532 0.216 1.678 1.00 0.00 C ATOM 74 O ASN A 5 -1.197 0.709 0.766 1.00 0.00 O ATOM 75 CB ASN A 5 0.242 -1.461 -0.014 1.00 0.00 C ATOM 76 CG ASN A 5 1.560 -1.730 -0.709 1.00 0.00 C ATOM 77 OD1 ASN A 5 2.535 -1.003 -0.517 1.00 0.00 O ATOM 78 ND2 ASN A 5 1.598 -2.774 -1.526 1.00 0.00 N ATOM 0 H ASN A 5 -0.735 -2.082 2.704 1.00 0.00 H new ATOM 0 HA ASN A 5 1.456 -0.559 1.502 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.342 -2.380 0.021 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.333 -0.740 -0.595 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.459 -3.001 -2.024 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.767 -3.350 -1.656 1.00 0.00 H new ATOM 85 N GLY A 6 -0.621 0.626 2.943 1.00 0.00 N ATOM 86 CA GLY A 6 -1.526 1.700 3.316 1.00 0.00 C ATOM 87 C GLY A 6 -2.885 1.566 2.652 1.00 0.00 C ATOM 88 O GLY A 6 -3.388 2.513 2.055 1.00 0.00 O ATOM 0 H GLY A 6 -0.082 0.233 3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.652 1.706 4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.083 2.657 3.041 1.00 0.00 H new ATOM 92 N VAL A 7 -3.470 0.377 2.745 1.00 0.00 N ATOM 93 CA VAL A 7 -4.774 0.115 2.141 1.00 0.00 C ATOM 94 C VAL A 7 -5.565 -0.889 2.958 1.00 0.00 C ATOM 95 O VAL A 7 -5.219 -2.069 3.016 1.00 0.00 O ATOM 96 CB VAL A 7 -4.646 -0.413 0.702 1.00 0.00 C ATOM 97 CG1 VAL A 7 -5.971 -0.970 0.235 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.197 0.690 -0.228 1.00 0.00 C ATOM 0 H VAL A 7 -3.063 -0.421 3.232 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.299 1.070 2.122 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.899 -1.207 0.690 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.870 -1.341 -0.785 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.274 -1.787 0.890 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.726 -0.184 0.262 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.112 0.299 -1.242 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.927 1.499 -0.212 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.228 1.069 0.098 1.00 0.00 H new ATOM 108 N HIS A 8 -6.637 -0.411 3.572 1.00 0.00 N ATOM 109 CA HIS A 8 -7.497 -1.261 4.378 1.00 0.00 C ATOM 110 C HIS A 8 -8.931 -1.203 3.874 1.00 0.00 C ATOM 111 O HIS A 8 -9.498 -0.123 3.718 1.00 0.00 O ATOM 112 CB HIS A 8 -7.462 -0.844 5.852 1.00 0.00 C ATOM 113 CG HIS A 8 -6.928 0.530 6.065 1.00 0.00 C ATOM 114 ND1 HIS A 8 -7.624 1.520 6.722 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.756 1.078 5.688 1.00 0.00 C ATOM 116 CE1 HIS A 8 -6.904 2.624 6.738 1.00 0.00 C ATOM 117 NE2 HIS A 8 -5.763 2.384 6.117 1.00 0.00 N ATOM 0 H HIS A 8 -6.932 0.564 3.526 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.123 -2.281 4.291 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.470 -0.902 6.262 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.850 -1.554 6.408 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -8.552 1.415 7.132 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.961 0.584 5.150 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.197 3.564 7.183 1.00 0.00 H new ATOM 200 N SER A 15 -9.921 1.893 1.933 1.00 0.00 N ATOM 201 CA SER A 15 -9.410 3.215 2.262 1.00 0.00 C ATOM 202 C SER A 15 -7.889 3.212 2.259 1.00 0.00 C ATOM 203 O SER A 15 -7.267 2.157 2.140 1.00 0.00 O ATOM 204 CB SER A 15 -9.935 3.665 3.625 1.00 0.00 C ATOM 205 OG SER A 15 -11.241 4.204 3.516 1.00 0.00 O ATOM 0 HA SER A 15 -9.758 3.918 1.505 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.944 2.819 4.312 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.264 4.412 4.048 1.00 0.00 H new ATOM 0 HG SER A 15 -11.555 4.483 4.402 1.00 0.00 H new ATOM 211 N VAL A 16 -7.298 4.396 2.368 1.00 0.00 N ATOM 212 CA VAL A 16 -5.848 4.519 2.368 1.00 0.00 C ATOM 213 C VAL A 16 -5.370 5.562 3.373 1.00 0.00 C ATOM 214 O VAL A 16 -5.755 6.730 3.300 1.00 0.00 O ATOM 215 CB VAL A 16 -5.312 4.906 0.979 1.00 0.00 C ATOM 216 CG1 VAL A 16 -3.796 4.963 0.984 1.00 0.00 C ATOM 217 CG2 VAL A 16 -5.769 3.930 -0.073 1.00 0.00 C ATOM 0 H VAL A 16 -7.799 5.280 2.457 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.463 3.539 2.649 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.710 5.893 0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.439 5.238 -0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.462 5.706 1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.396 3.986 1.255 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.374 4.230 -1.044 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.406 2.932 0.174 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.858 3.920 -0.112 1.00 0.00 H new ATOM 227 N ASN A 17 -4.505 5.145 4.290 1.00 0.00 N ATOM 228 CA ASN A 17 -3.949 6.061 5.278 1.00 0.00 C ATOM 229 C ASN A 17 -3.005 7.043 4.585 1.00 0.00 C ATOM 230 O ASN A 17 -2.700 8.116 5.106 1.00 0.00 O ATOM 231 CB ASN A 17 -3.203 5.287 6.366 1.00 0.00 C ATOM 232 CG ASN A 17 -2.869 6.151 7.568 1.00 0.00 C ATOM 233 OD1 ASN A 17 -3.472 6.014 8.633 1.00 0.00 O ATOM 234 ND2 ASN A 17 -1.903 7.048 7.404 1.00 0.00 N ATOM 0 H ASN A 17 -4.175 4.183 4.370 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.762 6.613 5.750 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.811 4.442 6.688 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.283 4.877 5.950 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.635 7.656 8.178 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.429 7.128 6.504 1.00 0.00 H new ATOM 241 N TRP A 18 -2.557 6.649 3.395 1.00 0.00 N ATOM 242 CA TRP A 18 -1.661 7.451 2.575 1.00 0.00 C ATOM 243 C TRP A 18 -0.295 7.596 3.212 1.00 0.00 C ATOM 244 O TRP A 18 0.692 7.122 2.661 1.00 0.00 O ATOM 245 CB TRP A 18 -2.303 8.799 2.257 1.00 0.00 C ATOM 246 CG TRP A 18 -3.400 8.635 1.256 1.00 0.00 C ATOM 247 CD1 TRP A 18 -4.736 8.787 1.459 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.246 8.213 -0.095 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.420 8.506 0.305 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.524 8.151 -0.665 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.143 7.889 -0.880 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.732 7.776 -1.984 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.346 7.513 -2.189 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.634 7.462 -2.731 1.00 0.00 C ATOM 0 H TRP A 18 -2.810 5.756 2.972 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.498 6.931 1.631 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.700 9.244 3.170 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.549 9.485 1.870 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.191 9.085 2.392 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.432 8.554 0.189 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.145 7.932 -0.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.726 7.734 -2.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.498 7.254 -2.806 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.762 7.168 -3.762 1.00 0.00 H new ATOM 265 N GLY A 19 -0.223 8.215 4.379 1.00 0.00 N ATOM 266 CA GLY A 19 1.063 8.342 5.029 1.00 0.00 C ATOM 267 C GLY A 19 1.693 6.981 5.245 1.00 0.00 C ATOM 268 O GLY A 19 2.914 6.832 5.195 1.00 0.00 O ATOM 0 H GLY A 19 -1.013 8.624 4.879 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.723 8.961 4.421 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.943 8.848 5.987 1.00 0.00 H new ATOM 272 N GLU A 20 0.840 5.978 5.454 1.00 0.00 N ATOM 273 CA GLU A 20 1.290 4.606 5.643 1.00 0.00 C ATOM 274 C GLU A 20 1.692 4.012 4.296 1.00 0.00 C ATOM 275 O GLU A 20 2.729 3.359 4.172 1.00 0.00 O ATOM 276 CB GLU A 20 0.181 3.766 6.285 1.00 0.00 C ATOM 277 CG GLU A 20 0.601 3.093 7.584 1.00 0.00 C ATOM 278 CD GLU A 20 1.177 1.705 7.370 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.463 1.351 6.207 1.00 0.00 O ATOM 280 OE2 GLU A 20 1.340 0.972 8.368 1.00 0.00 O ATOM 0 H GLU A 20 -0.172 6.095 5.496 1.00 0.00 H new ATOM 0 HA GLU A 20 2.153 4.601 6.309 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.681 4.404 6.478 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.141 3.002 5.577 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.342 3.715 8.087 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.261 3.025 8.247 1.00 0.00 H new ATOM 287 N ALA A 21 0.867 4.272 3.286 1.00 0.00 N ATOM 288 CA ALA A 21 1.124 3.794 1.934 1.00 0.00 C ATOM 289 C ALA A 21 2.307 4.531 1.341 1.00 0.00 C ATOM 290 O ALA A 21 3.149 3.948 0.660 1.00 0.00 O ATOM 291 CB ALA A 21 -0.092 4.032 1.067 1.00 0.00 C ATOM 0 H ALA A 21 0.009 4.815 3.381 1.00 0.00 H new ATOM 0 HA ALA A 21 1.343 2.727 1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.105 3.673 0.057 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.946 3.496 1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.314 5.099 1.036 1.00 0.00 H new ATOM 297 N PHE A 22 2.367 5.821 1.632 1.00 0.00 N ATOM 298 CA PHE A 22 3.443 6.668 1.154 1.00 0.00 C ATOM 299 C PHE A 22 4.766 6.117 1.641 1.00 0.00 C ATOM 300 O PHE A 22 5.771 6.152 0.936 1.00 0.00 O ATOM 301 CB PHE A 22 3.255 8.084 1.681 1.00 0.00 C ATOM 302 CG PHE A 22 4.414 8.984 1.380 1.00 0.00 C ATOM 303 CD1 PHE A 22 4.678 9.378 0.083 1.00 0.00 C ATOM 304 CD2 PHE A 22 5.241 9.426 2.391 1.00 0.00 C ATOM 305 CE1 PHE A 22 5.746 10.201 -0.201 1.00 0.00 C ATOM 306 CE2 PHE A 22 6.312 10.251 2.115 1.00 0.00 C ATOM 307 CZ PHE A 22 6.563 10.640 0.817 1.00 0.00 C ATOM 0 H PHE A 22 1.675 6.306 2.203 1.00 0.00 H new ATOM 0 HA PHE A 22 3.433 6.688 0.064 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.350 8.509 1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.103 8.046 2.760 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.040 9.037 -0.719 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.048 9.123 3.410 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.942 10.501 -1.220 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.953 10.591 2.915 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.399 11.288 0.599 1.00 0.00 H new ATOM 317 N SER A 23 4.741 5.604 2.858 1.00 0.00 N ATOM 318 CA SER A 23 5.928 5.008 3.451 1.00 0.00 C ATOM 319 C SER A 23 6.239 3.706 2.726 1.00 0.00 C ATOM 320 O SER A 23 7.393 3.300 2.614 1.00 0.00 O ATOM 321 CB SER A 23 5.729 4.757 4.948 1.00 0.00 C ATOM 322 OG SER A 23 4.973 3.580 5.176 1.00 0.00 O ATOM 0 H SER A 23 3.914 5.587 3.455 1.00 0.00 H new ATOM 0 HA SER A 23 6.766 5.697 3.345 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.699 4.669 5.436 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.222 5.611 5.398 1.00 0.00 H new ATOM 0 HG SER A 23 4.021 3.773 5.048 1.00 0.00 H new ATOM 328 N ALA A 24 5.186 3.071 2.212 1.00 0.00 N ATOM 329 CA ALA A 24 5.324 1.828 1.467 1.00 0.00 C ATOM 330 C ALA A 24 5.887 2.118 0.084 1.00 0.00 C ATOM 331 O ALA A 24 6.818 1.456 -0.375 1.00 0.00 O ATOM 332 CB ALA A 24 3.977 1.136 1.348 1.00 0.00 C ATOM 0 H ALA A 24 4.225 3.402 2.301 1.00 0.00 H new ATOM 0 HA ALA A 24 6.009 1.168 2.000 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.093 0.208 0.789 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.593 0.914 2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.277 1.789 0.826 1.00 0.00 H new ATOM 338 N GLY A 25 5.317 3.126 -0.567 1.00 0.00 N ATOM 339 CA GLY A 25 5.776 3.512 -1.886 1.00 0.00 C ATOM 340 C GLY A 25 7.235 3.922 -1.872 1.00 0.00 C ATOM 341 O GLY A 25 8.017 3.484 -2.713 1.00 0.00 O ATOM 0 H GLY A 25 4.544 3.683 -0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.638 2.681 -2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.169 4.338 -2.256 1.00 0.00 H new ATOM 345 N VAL A 26 7.603 4.762 -0.906 1.00 0.00 N ATOM 346 CA VAL A 26 8.984 5.223 -0.778 1.00 0.00 C ATOM 347 C VAL A 26 9.939 4.051 -0.588 1.00 0.00 C ATOM 348 O VAL A 26 11.007 4.010 -1.190 1.00 0.00 O ATOM 349 CB VAL A 26 9.139 6.173 0.423 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.583 6.609 0.595 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.243 7.376 0.261 1.00 0.00 C ATOM 0 H VAL A 26 6.966 5.136 -0.203 1.00 0.00 H new ATOM 0 HA VAL A 26 9.229 5.750 -1.700 1.00 0.00 H new ATOM 0 HB VAL A 26 8.842 5.631 1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.661 7.279 1.451 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.210 5.733 0.761 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.916 7.128 -0.304 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.364 8.038 1.118 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.512 7.910 -0.651 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.205 7.050 0.198 1.00 0.00 H new ATOM 361 N HIS A 27 9.554 3.094 0.247 1.00 0.00 N ATOM 362 CA HIS A 27 10.400 1.933 0.500 1.00 0.00 C ATOM 363 C HIS A 27 10.692 1.204 -0.804 1.00 0.00 C ATOM 364 O HIS A 27 11.770 0.651 -0.993 1.00 0.00 O ATOM 365 CB HIS A 27 9.729 0.992 1.500 1.00 0.00 C ATOM 366 CG HIS A 27 9.639 1.565 2.873 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.806 2.906 3.128 1.00 0.00 N ATOM 368 CD2 HIS A 27 9.393 0.980 4.069 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.667 3.125 4.418 1.00 0.00 C ATOM 370 NE2 HIS A 27 9.416 1.974 5.014 1.00 0.00 N ATOM 0 H HIS A 27 8.670 3.097 0.756 1.00 0.00 H new ATOM 0 HA HIS A 27 11.343 2.273 0.928 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.726 0.751 1.147 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.286 0.056 1.539 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.213 -0.070 4.246 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.745 4.085 4.907 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.264 1.845 6.014 1.00 0.00 H new ATOM 379 N ARG A 28 9.722 1.210 -1.701 1.00 0.00 N ATOM 380 CA ARG A 28 9.881 0.568 -2.997 1.00 0.00 C ATOM 381 C ARG A 28 10.595 1.494 -3.987 1.00 0.00 C ATOM 382 O ARG A 28 11.462 1.066 -4.748 1.00 0.00 O ATOM 383 CB ARG A 28 8.516 0.155 -3.554 1.00 0.00 C ATOM 384 CG ARG A 28 7.718 -0.730 -2.611 1.00 0.00 C ATOM 385 CD ARG A 28 6.348 -1.062 -3.184 1.00 0.00 C ATOM 386 NE ARG A 28 6.394 -2.208 -4.089 1.00 0.00 N ATOM 387 CZ ARG A 28 5.316 -2.878 -4.491 1.00 0.00 C ATOM 388 NH1 ARG A 28 4.109 -2.522 -4.074 1.00 0.00 N ATOM 389 NH2 ARG A 28 5.448 -3.909 -5.316 1.00 0.00 N ATOM 0 H ARG A 28 8.814 1.652 -1.557 1.00 0.00 H new ATOM 0 HA ARG A 28 10.495 -0.322 -2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.937 1.051 -3.775 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.662 -0.371 -4.497 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.268 -1.652 -2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.600 -0.227 -1.651 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.656 -1.272 -2.369 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.959 -0.195 -3.717 1.00 0.00 H new ATOM 0 HE ARG A 28 7.305 -2.512 -4.433 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.001 -1.730 -3.441 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.288 -3.040 -4.387 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.374 -4.187 -5.641 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.623 -4.424 -5.625 1.00 0.00 H new ATOM 403 N LEU A 29 10.188 2.766 -3.980 1.00 0.00 N ATOM 404 CA LEU A 29 10.734 3.779 -4.884 1.00 0.00 C ATOM 405 C LEU A 29 12.136 4.240 -4.492 1.00 0.00 C ATOM 406 O LEU A 29 13.063 4.203 -5.301 1.00 0.00 O ATOM 407 CB LEU A 29 9.787 4.983 -4.929 1.00 0.00 C ATOM 408 CG LEU A 29 10.320 6.215 -5.667 1.00 0.00 C ATOM 409 CD1 LEU A 29 10.800 5.840 -7.061 1.00 0.00 C ATOM 410 CD2 LEU A 29 9.249 7.294 -5.743 1.00 0.00 C ATOM 0 H LEU A 29 9.471 3.121 -3.348 1.00 0.00 H new ATOM 0 HA LEU A 29 10.819 3.319 -5.868 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.855 4.673 -5.402 1.00 0.00 H new ATOM 0 HB3 LEU A 29 9.545 5.271 -3.906 1.00 0.00 H new ATOM 0 HG LEU A 29 11.169 6.609 -5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.175 6.729 -7.568 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.599 5.102 -6.985 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.971 5.420 -7.630 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.644 8.162 -6.270 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.381 6.908 -6.278 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.954 7.585 -4.735 1.00 0.00 H new ATOM 422 N ALA A 30 12.268 4.712 -3.262 1.00 0.00 N ATOM 423 CA ALA A 30 13.536 5.234 -2.765 1.00 0.00 C ATOM 424 C ALA A 30 14.593 4.148 -2.591 1.00 0.00 C ATOM 425 O ALA A 30 15.790 4.431 -2.652 1.00 0.00 O ATOM 426 CB ALA A 30 13.300 5.952 -1.450 1.00 0.00 C ATOM 0 H ALA A 30 11.507 4.745 -2.583 1.00 0.00 H new ATOM 0 HA ALA A 30 13.923 5.929 -3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.245 6.344 -1.075 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.602 6.775 -1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 30 12.883 5.254 -0.724 1.00 0.00 H new