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 -45:sc= -1.66 USER MOD Set 1.2: A 8 HIS : no HE2:sc= -14.3! C(o=-16!,f=-15!) USER MOD Single : A 1 LYS N :NH3+ 166:sc= -0.0178 (180deg=-0.255) 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 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 22:sc= 0.697 USER MOD Single : A 17 ASN : amide:sc= -1.46 K(o=-1.5,f=-5.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -4.06 X(o=-4.1,f=-4.4) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.923 -4.714 7.011 1.00 0.00 N ATOM 2 CA LYS A 1 -7.947 -5.561 6.279 1.00 0.00 C ATOM 3 C LYS A 1 -6.984 -4.713 5.462 1.00 0.00 C ATOM 4 O LYS A 1 -7.381 -4.090 4.486 1.00 0.00 O ATOM 5 CB LYS A 1 -8.717 -6.495 5.342 1.00 0.00 C ATOM 6 CG LYS A 1 -9.524 -5.765 4.281 1.00 0.00 C ATOM 7 CD LYS A 1 -10.256 -6.739 3.371 1.00 0.00 C ATOM 8 CE LYS A 1 -11.251 -7.593 4.142 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.255 -8.223 3.239 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.702 -5.307 7.363 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.449 -4.253 7.814 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.302 -3.988 6.370 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.366 -6.132 7.003 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.012 -7.166 4.852 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.389 -7.116 5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.244 -5.103 4.761 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.861 -5.137 3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.779 -6.185 2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.533 -7.384 2.872 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.716 -8.369 4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.763 -6.977 4.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.916 -8.797 3.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.782 -7.482 2.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.769 -8.831 2.549 1.00 0.00 H new ATOM 22 N TYR A 2 -5.716 -4.698 5.850 1.00 0.00 N ATOM 23 CA TYR A 2 -4.726 -3.929 5.119 1.00 0.00 C ATOM 24 C TYR A 2 -4.188 -4.745 3.948 1.00 0.00 C ATOM 25 O TYR A 2 -3.993 -5.955 4.065 1.00 0.00 O ATOM 26 CB TYR A 2 -3.585 -3.537 6.027 1.00 0.00 C ATOM 27 CG TYR A 2 -3.286 -2.081 5.971 1.00 0.00 C ATOM 28 CD1 TYR A 2 -4.039 -1.197 6.701 1.00 0.00 C ATOM 29 CD2 TYR A 2 -2.252 -1.600 5.203 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.770 0.153 6.677 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.974 -0.261 5.158 1.00 0.00 C ATOM 32 CZ TYR A 2 -2.733 0.620 5.899 1.00 0.00 C ATOM 33 OH TYR A 2 -2.453 1.966 5.867 1.00 0.00 O ATOM 0 H TYR A 2 -5.354 -5.204 6.658 1.00 0.00 H new ATOM 0 HA TYR A 2 -5.204 -3.026 4.741 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.829 -3.815 7.052 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.693 -4.099 5.748 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.856 -1.566 7.304 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -1.651 -2.288 4.627 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -4.365 0.839 7.262 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.164 0.104 4.545 1.00 0.00 H new ATOM 0 HH TYR A 2 -3.287 2.471 5.768 1.00 0.00 H new ATOM 43 N TYR A 3 -3.944 -4.085 2.826 1.00 0.00 N ATOM 44 CA TYR A 3 -3.432 -4.772 1.642 1.00 0.00 C ATOM 45 C TYR A 3 -1.954 -4.464 1.414 1.00 0.00 C ATOM 46 O TYR A 3 -1.530 -4.229 0.282 1.00 0.00 O ATOM 47 CB TYR A 3 -4.246 -4.372 0.409 1.00 0.00 C ATOM 48 CG TYR A 3 -5.531 -5.158 0.251 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.527 -6.432 -0.304 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.748 -4.627 0.663 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.699 -7.151 -0.446 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.923 -5.342 0.525 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.894 -6.602 -0.032 1.00 0.00 C ATOM 54 OH TYR A 3 -9.061 -7.316 -0.174 1.00 0.00 O ATOM 0 H TYR A 3 -4.090 -3.083 2.707 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.531 -5.845 1.808 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.484 -3.310 0.470 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.633 -4.511 -0.482 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.594 -6.867 -0.629 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.776 -3.639 1.098 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.679 -8.140 -0.880 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.859 -4.915 0.852 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.812 -6.787 0.168 1.00 0.00 H new ATOM 64 N GLY A 4 -1.174 -4.458 2.496 1.00 0.00 N ATOM 65 CA GLY A 4 0.254 -4.179 2.395 1.00 0.00 C ATOM 66 C GLY A 4 0.580 -3.044 1.435 1.00 0.00 C ATOM 67 O GLY A 4 1.679 -2.988 0.884 1.00 0.00 O ATOM 0 H GLY A 4 -1.506 -4.642 3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.639 -3.931 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.771 -5.081 2.069 1.00 0.00 H new ATOM 71 N ASN A 5 -0.379 -2.145 1.229 1.00 0.00 N ATOM 72 CA ASN A 5 -0.192 -1.013 0.326 1.00 0.00 C ATOM 73 C ASN A 5 -0.950 0.208 0.832 1.00 0.00 C ATOM 74 O ASN A 5 -1.408 1.034 0.043 1.00 0.00 O ATOM 75 CB ASN A 5 -0.675 -1.378 -1.080 1.00 0.00 C ATOM 76 CG ASN A 5 0.424 -1.262 -2.115 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.278 -2.142 -2.232 1.00 0.00 O ATOM 78 ND2 ASN A 5 0.410 -0.173 -2.875 1.00 0.00 N ATOM 0 H ASN A 5 -1.295 -2.179 1.676 1.00 0.00 H new ATOM 0 HA ASN A 5 0.871 -0.773 0.290 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.060 -2.398 -1.076 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.503 -0.725 -1.358 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.126 -0.041 -3.590 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.316 0.531 -2.744 1.00 0.00 H new ATOM 85 N GLY A 6 -1.109 0.310 2.149 1.00 0.00 N ATOM 86 CA GLY A 6 -1.841 1.430 2.712 1.00 0.00 C ATOM 87 C GLY A 6 -3.345 1.276 2.564 1.00 0.00 C ATOM 88 O GLY A 6 -4.108 2.028 3.166 1.00 0.00 O ATOM 0 H GLY A 6 -0.747 -0.357 2.831 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.591 1.529 3.768 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.523 2.350 2.222 1.00 0.00 H new ATOM 92 N VAL A 7 -3.763 0.310 1.745 1.00 0.00 N ATOM 93 CA VAL A 7 -5.183 0.070 1.479 1.00 0.00 C ATOM 94 C VAL A 7 -5.805 -0.933 2.441 1.00 0.00 C ATOM 95 O VAL A 7 -5.294 -2.034 2.628 1.00 0.00 O ATOM 96 CB VAL A 7 -5.409 -0.431 0.035 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.812 -0.980 -0.112 1.00 0.00 C ATOM 98 CG2 VAL A 7 -5.190 0.686 -0.970 1.00 0.00 C ATOM 0 H VAL A 7 -3.134 -0.323 1.251 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.671 1.034 1.622 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.687 -1.223 -0.164 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.960 -1.330 -1.133 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.952 -1.810 0.580 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.535 -0.195 0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.356 0.306 -1.978 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.889 1.498 -0.769 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.168 1.057 -0.885 1.00 0.00 H new ATOM 108 N HIS A 8 -6.933 -0.542 3.027 1.00 0.00 N ATOM 109 CA HIS A 8 -7.663 -1.403 3.944 1.00 0.00 C ATOM 110 C HIS A 8 -9.159 -1.279 3.709 1.00 0.00 C ATOM 111 O HIS A 8 -9.711 -0.180 3.718 1.00 0.00 O ATOM 112 CB HIS A 8 -7.347 -1.066 5.401 1.00 0.00 C ATOM 113 CG HIS A 8 -6.821 0.313 5.583 1.00 0.00 C ATOM 114 ND1 HIS A 8 -7.341 1.209 6.483 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.805 0.942 4.965 1.00 0.00 C ATOM 116 CE1 HIS A 8 -6.664 2.336 6.413 1.00 0.00 C ATOM 117 NE2 HIS A 8 -5.720 2.203 5.500 1.00 0.00 N ATOM 0 H HIS A 8 -7.361 0.372 2.880 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.347 -2.428 3.751 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.251 -1.185 5.999 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.617 -1.780 5.782 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -8.128 1.030 7.107 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.173 0.531 4.191 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.850 3.221 7.004 1.00 0.00 H new ATOM 200 N SER A 15 -10.375 1.963 2.429 1.00 0.00 N ATOM 201 CA SER A 15 -9.773 3.235 2.803 1.00 0.00 C ATOM 202 C SER A 15 -8.268 3.105 2.996 1.00 0.00 C ATOM 203 O SER A 15 -7.801 2.473 3.941 1.00 0.00 O ATOM 204 CB SER A 15 -10.420 3.769 4.082 1.00 0.00 C ATOM 205 OG SER A 15 -11.701 3.197 4.285 1.00 0.00 O ATOM 0 HA SER A 15 -9.948 3.938 1.989 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.780 3.548 4.936 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.508 4.854 4.023 1.00 0.00 H new ATOM 0 HG SER A 15 -11.764 2.353 3.791 1.00 0.00 H new ATOM 211 N VAL A 16 -7.520 3.714 2.086 1.00 0.00 N ATOM 212 CA VAL A 16 -6.069 3.689 2.129 1.00 0.00 C ATOM 213 C VAL A 16 -5.535 4.953 2.797 1.00 0.00 C ATOM 214 O VAL A 16 -5.710 6.058 2.288 1.00 0.00 O ATOM 215 CB VAL A 16 -5.498 3.566 0.702 1.00 0.00 C ATOM 216 CG1 VAL A 16 -6.229 4.489 -0.222 1.00 0.00 C ATOM 217 CG2 VAL A 16 -3.998 3.821 0.642 1.00 0.00 C ATOM 0 H VAL A 16 -7.904 4.238 1.299 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.754 2.824 2.713 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.649 2.535 0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.820 4.396 -1.228 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.287 4.228 -0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.113 5.516 0.123 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.653 3.721 -0.387 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.786 4.829 0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.480 3.097 1.271 1.00 0.00 H new ATOM 227 N ASN A 17 -4.894 4.780 3.946 1.00 0.00 N ATOM 228 CA ASN A 17 -4.334 5.903 4.688 1.00 0.00 C ATOM 229 C ASN A 17 -3.440 6.745 3.783 1.00 0.00 C ATOM 230 O ASN A 17 -3.234 7.934 4.023 1.00 0.00 O ATOM 231 CB ASN A 17 -3.538 5.398 5.893 1.00 0.00 C ATOM 232 CG ASN A 17 -2.895 6.522 6.684 1.00 0.00 C ATOM 233 OD1 ASN A 17 -2.115 7.309 6.147 1.00 0.00 O ATOM 234 ND2 ASN A 17 -3.222 6.602 7.968 1.00 0.00 N ATOM 0 H ASN A 17 -4.749 3.871 4.385 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.154 6.526 5.045 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.199 4.831 6.548 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.764 4.712 5.550 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.823 7.337 8.551 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.873 5.928 8.371 1.00 0.00 H new ATOM 241 N TRP A 18 -2.895 6.103 2.757 1.00 0.00 N ATOM 242 CA TRP A 18 -2.009 6.762 1.805 1.00 0.00 C ATOM 243 C TRP A 18 -0.683 7.098 2.455 1.00 0.00 C ATOM 244 O TRP A 18 0.352 6.586 2.035 1.00 0.00 O ATOM 245 CB TRP A 18 -2.695 7.974 1.175 1.00 0.00 C ATOM 246 CG TRP A 18 -3.617 7.526 0.088 1.00 0.00 C ATOM 247 CD1 TRP A 18 -4.976 7.477 0.122 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.228 6.976 -1.166 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.453 6.951 -1.044 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.399 6.629 -1.847 1.00 0.00 C ATOM 251 CE3 TRP A 18 -1.998 6.749 -1.780 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.384 6.061 -3.107 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -1.982 6.181 -3.033 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.170 5.840 -3.683 1.00 0.00 C ATOM 0 H TRP A 18 -3.054 5.115 2.562 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.788 6.075 0.988 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.253 8.523 1.934 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.948 8.657 0.772 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.587 7.806 0.949 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.437 6.820 -1.277 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.076 7.013 -1.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.301 5.802 -3.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.037 5.996 -3.521 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.125 5.391 -4.664 1.00 0.00 H new ATOM 265 N GLY A 19 -0.703 7.898 3.516 1.00 0.00 N ATOM 266 CA GLY A 19 0.538 8.188 4.210 1.00 0.00 C ATOM 267 C GLY A 19 1.242 6.892 4.571 1.00 0.00 C ATOM 268 O GLY A 19 2.469 6.837 4.670 1.00 0.00 O ATOM 0 H GLY A 19 -1.536 8.342 3.901 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.183 8.799 3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.334 8.765 5.112 1.00 0.00 H new ATOM 272 N GLU A 20 0.439 5.837 4.733 1.00 0.00 N ATOM 273 CA GLU A 20 0.944 4.508 5.041 1.00 0.00 C ATOM 274 C GLU A 20 1.567 3.902 3.790 1.00 0.00 C ATOM 275 O GLU A 20 2.656 3.329 3.837 1.00 0.00 O ATOM 276 CB GLU A 20 -0.194 3.617 5.556 1.00 0.00 C ATOM 277 CG GLU A 20 0.046 3.073 6.953 1.00 0.00 C ATOM 278 CD GLU A 20 0.750 1.729 6.944 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.076 1.235 5.844 1.00 0.00 O ATOM 280 OE2 GLU A 20 0.976 1.171 8.038 1.00 0.00 O ATOM 0 H GLU A 20 -0.577 5.886 4.653 1.00 0.00 H new ATOM 0 HA GLU A 20 1.703 4.581 5.820 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.122 4.188 5.552 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.331 2.782 4.868 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.643 3.788 7.519 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.909 2.975 7.470 1.00 0.00 H new ATOM 287 N ALA A 21 0.876 4.063 2.662 1.00 0.00 N ATOM 288 CA ALA A 21 1.365 3.558 1.386 1.00 0.00 C ATOM 289 C ALA A 21 2.540 4.394 0.920 1.00 0.00 C ATOM 290 O ALA A 21 3.498 3.880 0.345 1.00 0.00 O ATOM 291 CB ALA A 21 0.266 3.608 0.350 1.00 0.00 C ATOM 0 H ALA A 21 -0.024 4.540 2.609 1.00 0.00 H new ATOM 0 HA ALA A 21 1.684 2.524 1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.643 3.228 -0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.572 2.994 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.067 4.638 0.222 1.00 0.00 H new ATOM 297 N PHE A 22 2.471 5.685 1.208 1.00 0.00 N ATOM 298 CA PHE A 22 3.535 6.607 0.855 1.00 0.00 C ATOM 299 C PHE A 22 4.809 6.150 1.535 1.00 0.00 C ATOM 300 O PHE A 22 5.900 6.228 0.973 1.00 0.00 O ATOM 301 CB PHE A 22 3.173 8.013 1.324 1.00 0.00 C ATOM 302 CG PHE A 22 4.168 9.061 0.917 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.404 9.136 1.535 1.00 0.00 C ATOM 304 CD2 PHE A 22 3.866 9.969 -0.085 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.323 10.098 1.163 1.00 0.00 C ATOM 306 CE2 PHE A 22 4.781 10.933 -0.461 1.00 0.00 C ATOM 307 CZ PHE A 22 6.011 10.998 0.163 1.00 0.00 C ATOM 0 H PHE A 22 1.683 6.118 1.689 1.00 0.00 H new ATOM 0 HA PHE A 22 3.675 6.624 -0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.195 8.279 0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.084 8.012 2.410 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.653 8.434 2.317 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.906 9.923 -0.577 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.284 10.146 1.653 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.534 11.636 -1.243 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.728 11.751 -0.130 1.00 0.00 H new ATOM 317 N SER A 23 4.639 5.639 2.746 1.00 0.00 N ATOM 318 CA SER A 23 5.754 5.118 3.521 1.00 0.00 C ATOM 319 C SER A 23 6.284 3.852 2.860 1.00 0.00 C ATOM 320 O SER A 23 7.475 3.551 2.923 1.00 0.00 O ATOM 321 CB SER A 23 5.317 4.825 4.960 1.00 0.00 C ATOM 322 OG SER A 23 5.764 5.837 5.845 1.00 0.00 O ATOM 0 H SER A 23 3.735 5.574 3.214 1.00 0.00 H new ATOM 0 HA SER A 23 6.547 5.866 3.552 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.230 4.752 5.006 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.715 3.860 5.275 1.00 0.00 H new ATOM 0 HG SER A 23 5.471 5.627 6.756 1.00 0.00 H new ATOM 328 N ALA A 24 5.377 3.120 2.217 1.00 0.00 N ATOM 329 CA ALA A 24 5.726 1.886 1.527 1.00 0.00 C ATOM 330 C ALA A 24 6.435 2.188 0.214 1.00 0.00 C ATOM 331 O ALA A 24 7.490 1.626 -0.084 1.00 0.00 O ATOM 332 CB ALA A 24 4.473 1.064 1.270 1.00 0.00 C ATOM 0 H ALA A 24 4.388 3.365 2.161 1.00 0.00 H new ATOM 0 HA ALA A 24 6.404 1.313 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.742 0.143 0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.996 0.822 2.220 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.782 1.638 0.652 1.00 0.00 H new ATOM 338 N GLY A 25 5.846 3.086 -0.567 1.00 0.00 N ATOM 339 CA GLY A 25 6.430 3.459 -1.838 1.00 0.00 C ATOM 340 C GLY A 25 7.784 4.119 -1.671 1.00 0.00 C ATOM 341 O GLY A 25 8.674 3.939 -2.500 1.00 0.00 O ATOM 0 H GLY A 25 4.973 3.562 -0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.534 2.572 -2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.757 4.140 -2.360 1.00 0.00 H new ATOM 345 N VAL A 26 7.942 4.884 -0.591 1.00 0.00 N ATOM 346 CA VAL A 26 9.204 5.566 -0.319 1.00 0.00 C ATOM 347 C VAL A 26 10.296 4.560 0.007 1.00 0.00 C ATOM 348 O VAL A 26 11.433 4.715 -0.416 1.00 0.00 O ATOM 349 CB VAL A 26 9.084 6.566 0.852 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.444 7.152 1.198 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.102 7.674 0.518 1.00 0.00 C ATOM 0 H VAL A 26 7.215 5.046 0.106 1.00 0.00 H new ATOM 0 HA VAL A 26 9.461 6.119 -1.222 1.00 0.00 H new ATOM 0 HB VAL A 26 8.708 6.025 1.720 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.338 7.854 2.025 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.123 6.350 1.488 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.847 7.673 0.330 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.034 8.366 1.358 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.445 8.210 -0.367 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.120 7.243 0.323 1.00 0.00 H new ATOM 361 N HIS A 27 9.950 3.522 0.754 1.00 0.00 N ATOM 362 CA HIS A 27 10.929 2.507 1.109 1.00 0.00 C ATOM 363 C HIS A 27 11.431 1.819 -0.153 1.00 0.00 C ATOM 364 O HIS A 27 12.634 1.734 -0.388 1.00 0.00 O ATOM 365 CB HIS A 27 10.321 1.486 2.073 1.00 0.00 C ATOM 366 CG HIS A 27 9.755 2.109 3.302 1.00 0.00 C ATOM 367 ND1 HIS A 27 10.053 3.395 3.685 1.00 0.00 N ATOM 368 CD2 HIS A 27 8.907 1.622 4.239 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.416 3.676 4.802 1.00 0.00 C ATOM 370 NE2 HIS A 27 8.712 2.619 5.161 1.00 0.00 N ATOM 0 H HIS A 27 9.012 3.362 1.121 1.00 0.00 H new ATOM 0 HA HIS A 27 11.770 2.985 1.612 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.536 0.932 1.559 1.00 0.00 H new ATOM 0 HB3 HIS A 27 11.086 0.764 2.358 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.468 0.636 4.257 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.462 4.614 5.335 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.120 2.554 5.989 1.00 0.00 H new ATOM 379 N ARG A 28 10.500 1.354 -0.975 1.00 0.00 N ATOM 380 CA ARG A 28 10.848 0.692 -2.225 1.00 0.00 C ATOM 381 C ARG A 28 11.482 1.675 -3.211 1.00 0.00 C ATOM 382 O ARG A 28 12.412 1.327 -3.938 1.00 0.00 O ATOM 383 CB ARG A 28 9.599 0.060 -2.849 1.00 0.00 C ATOM 384 CG ARG A 28 8.987 -1.047 -2.004 1.00 0.00 C ATOM 385 CD ARG A 28 8.292 -2.088 -2.867 1.00 0.00 C ATOM 386 NE ARG A 28 7.068 -1.572 -3.477 1.00 0.00 N ATOM 387 CZ ARG A 28 6.096 -2.344 -3.959 1.00 0.00 C ATOM 388 NH1 ARG A 28 6.201 -3.666 -3.906 1.00 0.00 N ATOM 389 NH2 ARG A 28 5.016 -1.793 -4.497 1.00 0.00 N ATOM 0 H ARG A 28 9.498 1.423 -0.799 1.00 0.00 H new ATOM 0 HA ARG A 28 11.577 -0.088 -2.004 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.852 0.837 -3.011 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.857 -0.343 -3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.766 -1.526 -1.411 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.271 -0.618 -1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.973 -2.422 -3.650 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.053 -2.961 -2.259 1.00 0.00 H new ATOM 0 HE ARG A 28 6.952 -0.560 -3.537 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.029 -4.096 -3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.453 -4.252 -4.277 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.930 -0.778 -4.542 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.272 -2.385 -4.866 1.00 0.00 H new ATOM 403 N LEU A 29 10.964 2.902 -3.234 1.00 0.00 N ATOM 404 CA LEU A 29 11.464 3.937 -4.136 1.00 0.00 C ATOM 405 C LEU A 29 12.824 4.475 -3.699 1.00 0.00 C ATOM 406 O LEU A 29 13.748 4.606 -4.502 1.00 0.00 O ATOM 407 CB LEU A 29 10.460 5.088 -4.220 1.00 0.00 C ATOM 408 CG LEU A 29 10.939 6.312 -5.006 1.00 0.00 C ATOM 409 CD1 LEU A 29 11.476 5.896 -6.368 1.00 0.00 C ATOM 410 CD2 LEU A 29 9.812 7.319 -5.158 1.00 0.00 C ATOM 0 H LEU A 29 10.195 3.204 -2.636 1.00 0.00 H new ATOM 0 HA LEU A 29 11.588 3.479 -5.117 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.543 4.717 -4.678 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.206 5.402 -3.208 1.00 0.00 H new ATOM 0 HG LEU A 29 11.749 6.785 -4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.812 6.779 -6.912 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.314 5.211 -6.235 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.688 5.399 -6.934 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.169 8.183 -5.719 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.981 6.858 -5.692 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.476 7.640 -4.172 1.00 0.00 H new ATOM 422 N ALA A 30 12.914 4.819 -2.425 1.00 0.00 N ATOM 423 CA ALA A 30 14.124 5.392 -1.851 1.00 0.00 C ATOM 424 C ALA A 30 15.265 4.383 -1.728 1.00 0.00 C ATOM 425 O ALA A 30 16.434 4.762 -1.794 1.00 0.00 O ATOM 426 CB ALA A 30 13.798 5.987 -0.491 1.00 0.00 C ATOM 0 H ALA A 30 12.151 4.709 -1.758 1.00 0.00 H new ATOM 0 HA ALA A 30 14.474 6.168 -2.532 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.700 6.417 -0.056 1.00 0.00 H new ATOM 0 HB2 ALA A 30 13.044 6.765 -0.606 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.416 5.206 0.166 1.00 0.00 H new