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 8 HIS : no HD1:sc= -10.7! C(o=-11!,f=-7.9!) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.655 K(o=-11,f=-8) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -156:sc= -0.0343 (180deg=-0.222) USER MOD Single : A 2 TYR OH : rot 69:sc= -5.32! USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.1 K(o=-1.1,f=-0.45!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 82:sc= 0.0941 USER MOD Single : A 27 HIS : no HD1:sc= -2.52! C(o=-2.5!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.570 -4.742 6.383 1.00 0.00 N ATOM 2 CA LYS A 1 -6.611 -5.558 5.585 1.00 0.00 C ATOM 3 C LYS A 1 -5.736 -4.676 4.703 1.00 0.00 C ATOM 4 O LYS A 1 -6.230 -4.043 3.777 1.00 0.00 O ATOM 5 CB LYS A 1 -7.408 -6.536 4.706 1.00 0.00 C ATOM 6 CG LYS A 1 -6.764 -6.800 3.349 1.00 0.00 C ATOM 7 CD LYS A 1 -7.145 -8.160 2.788 1.00 0.00 C ATOM 8 CE LYS A 1 -5.975 -9.132 2.846 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.871 -8.727 1.932 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.152 -5.370 6.974 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.043 -4.084 6.992 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.185 -4.202 5.741 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.959 -6.102 6.268 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.518 -7.482 5.237 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.411 -6.138 4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.066 -6.022 2.648 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.680 -6.739 3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.985 -8.565 3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.477 -8.049 1.756 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.599 -9.187 3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.319 -10.131 2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.302 -9.562 1.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.271 -8.310 1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.267 -8.026 2.406 1.00 0.00 H new ATOM 22 N TYR A 2 -4.440 -4.641 4.984 1.00 0.00 N ATOM 23 CA TYR A 2 -3.524 -3.845 4.208 1.00 0.00 C ATOM 24 C TYR A 2 -3.165 -4.528 2.895 1.00 0.00 C ATOM 25 O TYR A 2 -2.835 -5.713 2.873 1.00 0.00 O ATOM 26 CB TYR A 2 -2.254 -3.622 4.996 1.00 0.00 C ATOM 27 CG TYR A 2 -1.699 -2.266 4.761 1.00 0.00 C ATOM 28 CD1 TYR A 2 -2.207 -1.205 5.457 1.00 0.00 C ATOM 29 CD2 TYR A 2 -0.692 -2.043 3.848 1.00 0.00 C ATOM 30 CE1 TYR A 2 -1.721 0.066 5.264 1.00 0.00 C ATOM 31 CE2 TYR A 2 -0.201 -0.781 3.638 1.00 0.00 C ATOM 32 CZ TYR A 2 -0.716 0.275 4.349 1.00 0.00 C ATOM 33 OH TYR A 2 -0.212 1.538 4.156 1.00 0.00 O ATOM 0 H TYR A 2 -4.007 -5.160 5.748 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.013 -2.896 3.988 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -2.456 -3.754 6.059 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -1.515 -4.372 4.716 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.002 -1.368 6.169 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.284 -2.873 3.291 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -2.125 0.894 5.827 1.00 0.00 H new ATOM 0 HE2 TYR A 2 0.587 -0.618 2.917 1.00 0.00 H new ATOM 0 HH TYR A 2 0.287 1.816 4.952 1.00 0.00 H new ATOM 43 N TYR A 3 -3.210 -3.768 1.808 1.00 0.00 N ATOM 44 CA TYR A 3 -2.872 -4.297 0.488 1.00 0.00 C ATOM 45 C TYR A 3 -1.481 -3.835 0.075 1.00 0.00 C ATOM 46 O TYR A 3 -1.257 -3.448 -1.070 1.00 0.00 O ATOM 47 CB TYR A 3 -3.913 -3.844 -0.538 1.00 0.00 C ATOM 48 CG TYR A 3 -5.045 -4.831 -0.696 1.00 0.00 C ATOM 49 CD1 TYR A 3 -4.881 -5.993 -1.439 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.268 -4.614 -0.076 1.00 0.00 C ATOM 51 CE1 TYR A 3 -5.905 -6.912 -1.559 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.299 -5.526 -0.196 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.112 -6.673 -0.937 1.00 0.00 C ATOM 54 OH TYR A 3 -8.136 -7.587 -1.055 1.00 0.00 O ATOM 0 H TYR A 3 -3.477 -2.784 1.812 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.874 -5.386 0.532 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.318 -2.878 -0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.427 -3.698 -1.503 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.938 -6.181 -1.931 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.416 -3.718 0.509 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.761 -7.813 -2.137 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.246 -5.341 0.288 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.917 -7.269 -0.556 1.00 0.00 H new ATOM 64 N GLY A 4 -0.556 -3.852 1.037 1.00 0.00 N ATOM 65 CA GLY A 4 0.815 -3.430 0.787 1.00 0.00 C ATOM 66 C GLY A 4 0.919 -2.206 -0.110 1.00 0.00 C ATOM 67 O GLY A 4 1.933 -2.005 -0.777 1.00 0.00 O ATOM 0 H GLY A 4 -0.736 -4.154 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.300 -3.215 1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.363 -4.254 0.329 1.00 0.00 H new ATOM 71 N ASN A 5 -0.137 -1.397 -0.131 1.00 0.00 N ATOM 72 CA ASN A 5 -0.176 -0.192 -0.950 1.00 0.00 C ATOM 73 C ASN A 5 -1.015 0.874 -0.264 1.00 0.00 C ATOM 74 O ASN A 5 -1.800 1.570 -0.908 1.00 0.00 O ATOM 75 CB ASN A 5 -0.764 -0.508 -2.327 1.00 0.00 C ATOM 76 CG ASN A 5 0.304 -0.758 -3.371 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.392 -1.240 -3.060 1.00 0.00 O ATOM 78 ND2 ASN A 5 -0.006 -0.428 -4.619 1.00 0.00 N ATOM 0 H ASN A 5 -0.983 -1.558 0.415 1.00 0.00 H new ATOM 0 HA ASN A 5 0.841 0.179 -1.077 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.406 -1.386 -2.251 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.394 0.321 -2.648 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.672 -0.572 -5.368 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.922 -0.031 -4.829 1.00 0.00 H new ATOM 85 N GLY A 6 -0.880 0.978 1.052 1.00 0.00 N ATOM 86 CA GLY A 6 -1.670 1.946 1.782 1.00 0.00 C ATOM 87 C GLY A 6 -3.148 1.748 1.552 1.00 0.00 C ATOM 88 O GLY A 6 -3.934 2.673 1.718 1.00 0.00 O ATOM 0 H GLY A 6 -0.245 0.416 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.453 1.864 2.847 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.386 2.953 1.476 1.00 0.00 H new ATOM 92 N VAL A 7 -3.527 0.535 1.160 1.00 0.00 N ATOM 93 CA VAL A 7 -4.934 0.226 0.910 1.00 0.00 C ATOM 94 C VAL A 7 -5.443 -0.797 1.903 1.00 0.00 C ATOM 95 O VAL A 7 -5.198 -1.995 1.760 1.00 0.00 O ATOM 96 CB VAL A 7 -5.200 -0.309 -0.508 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.585 -0.917 -0.564 1.00 0.00 C ATOM 98 CG2 VAL A 7 -5.090 0.798 -1.531 1.00 0.00 C ATOM 0 H VAL A 7 -2.887 -0.245 1.009 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.462 1.173 1.020 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.452 -1.067 -0.740 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.775 -1.297 -1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.652 -1.736 0.152 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.326 -0.157 -0.317 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.282 0.395 -2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.821 1.575 -1.307 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.087 1.224 -1.500 1.00 0.00 H new ATOM 108 N HIS A 8 -6.164 -0.321 2.900 1.00 0.00 N ATOM 109 CA HIS A 8 -6.717 -1.200 3.904 1.00 0.00 C ATOM 110 C HIS A 8 -8.224 -1.257 3.778 1.00 0.00 C ATOM 111 O HIS A 8 -8.842 -0.385 3.169 1.00 0.00 O ATOM 112 CB HIS A 8 -6.326 -0.756 5.317 1.00 0.00 C ATOM 113 CG HIS A 8 -5.439 0.443 5.350 1.00 0.00 C ATOM 114 ND1 HIS A 8 -5.537 1.426 6.310 1.00 0.00 N ATOM 115 CD2 HIS A 8 -4.427 0.812 4.533 1.00 0.00 C ATOM 116 CE1 HIS A 8 -4.622 2.350 6.081 1.00 0.00 C ATOM 117 NE2 HIS A 8 -3.936 2.000 5.009 1.00 0.00 N ATOM 0 H HIS A 8 -6.378 0.667 3.033 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.304 -2.195 3.737 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.232 -0.541 5.884 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.823 -1.582 5.821 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.072 0.272 3.668 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.462 3.241 6.671 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.165 2.528 4.601 1.00 0.00 H new ATOM 200 N SER A 15 -10.137 1.398 1.877 1.00 0.00 N ATOM 201 CA SER A 15 -9.768 2.801 1.710 1.00 0.00 C ATOM 202 C SER A 15 -8.257 2.969 1.798 1.00 0.00 C ATOM 203 O SER A 15 -7.542 2.031 2.153 1.00 0.00 O ATOM 204 CB SER A 15 -10.452 3.671 2.766 1.00 0.00 C ATOM 205 OG SER A 15 -9.939 3.406 4.058 1.00 0.00 O ATOM 0 HA SER A 15 -10.102 3.123 0.724 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.307 4.724 2.523 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.526 3.486 2.753 1.00 0.00 H new ATOM 0 HG SER A 15 -10.392 3.977 4.713 1.00 0.00 H new ATOM 211 N VAL A 16 -7.775 4.166 1.469 1.00 0.00 N ATOM 212 CA VAL A 16 -6.345 4.449 1.512 1.00 0.00 C ATOM 213 C VAL A 16 -6.027 5.557 2.501 1.00 0.00 C ATOM 214 O VAL A 16 -6.536 6.671 2.385 1.00 0.00 O ATOM 215 CB VAL A 16 -5.797 4.879 0.136 1.00 0.00 C ATOM 216 CG1 VAL A 16 -4.279 4.924 0.134 1.00 0.00 C ATOM 217 CG2 VAL A 16 -6.266 3.951 -0.945 1.00 0.00 C ATOM 0 H VAL A 16 -8.353 4.952 1.171 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.870 3.518 1.821 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.180 5.881 -0.060 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.925 5.230 -0.850 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.935 5.639 0.882 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.885 3.935 0.369 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.865 4.278 -1.904 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.919 2.940 -0.732 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.355 3.960 -0.985 1.00 0.00 H new ATOM 227 N ASN A 17 -5.161 5.256 3.455 1.00 0.00 N ATOM 228 CA ASN A 17 -4.749 6.256 4.434 1.00 0.00 C ATOM 229 C ASN A 17 -3.800 7.250 3.771 1.00 0.00 C ATOM 230 O ASN A 17 -3.514 8.318 4.306 1.00 0.00 O ATOM 231 CB ASN A 17 -4.070 5.593 5.633 1.00 0.00 C ATOM 232 CG ASN A 17 -4.933 5.627 6.880 1.00 0.00 C ATOM 233 OD1 ASN A 17 -5.945 4.930 6.972 1.00 0.00 O ATOM 234 ND2 ASN A 17 -4.533 6.441 7.851 1.00 0.00 N ATOM 0 H ASN A 17 -4.732 4.338 3.575 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.632 6.783 4.796 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.834 4.558 5.386 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.124 6.096 5.835 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.071 6.507 8.715 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.688 7.000 7.732 1.00 0.00 H new ATOM 241 N TRP A 18 -3.319 6.871 2.588 1.00 0.00 N ATOM 242 CA TRP A 18 -2.411 7.689 1.804 1.00 0.00 C ATOM 243 C TRP A 18 -1.080 7.858 2.506 1.00 0.00 C ATOM 244 O TRP A 18 -0.087 7.271 2.081 1.00 0.00 O ATOM 245 CB TRP A 18 -3.073 9.022 1.457 1.00 0.00 C ATOM 246 CG TRP A 18 -4.142 8.819 0.432 1.00 0.00 C ATOM 247 CD1 TRP A 18 -5.488 8.933 0.601 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.944 8.384 -0.910 1.00 0.00 C ATOM 249 NE1 TRP A 18 -6.136 8.624 -0.568 1.00 0.00 N ATOM 250 CE2 TRP A 18 -5.206 8.286 -1.510 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.814 8.084 -1.662 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -5.368 7.895 -2.832 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.973 7.692 -2.974 1.00 0.00 C ATOM 254 CH2 TRP A 18 -4.243 7.602 -3.545 1.00 0.00 C ATOM 0 H TRP A 18 -3.553 5.981 2.149 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.194 7.180 0.865 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.501 9.468 2.355 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.325 9.720 1.079 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.974 9.224 1.520 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.146 8.643 -0.710 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.829 8.157 -1.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -6.349 7.825 -3.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.103 7.451 -3.568 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.337 7.293 -4.576 1.00 0.00 H new ATOM 265 N GLY A 19 -1.046 8.614 3.595 1.00 0.00 N ATOM 266 CA GLY A 19 0.204 8.762 4.312 1.00 0.00 C ATOM 267 C GLY A 19 0.786 7.399 4.644 1.00 0.00 C ATOM 268 O GLY A 19 2.002 7.238 4.748 1.00 0.00 O ATOM 0 H GLY A 19 -1.842 9.117 3.988 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.912 9.330 3.709 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.040 9.328 5.229 1.00 0.00 H new ATOM 272 N GLU A 20 -0.101 6.409 4.767 1.00 0.00 N ATOM 273 CA GLU A 20 0.302 5.038 5.037 1.00 0.00 C ATOM 274 C GLU A 20 0.884 4.442 3.765 1.00 0.00 C ATOM 275 O GLU A 20 1.897 3.741 3.788 1.00 0.00 O ATOM 276 CB GLU A 20 -0.897 4.211 5.507 1.00 0.00 C ATOM 277 CG GLU A 20 -0.900 3.933 7.002 1.00 0.00 C ATOM 278 CD GLU A 20 0.066 2.833 7.392 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.037 2.601 6.640 1.00 0.00 O ATOM 280 OE2 GLU A 20 -0.145 2.204 8.450 1.00 0.00 O ATOM 0 H GLU A 20 -1.109 6.539 4.682 1.00 0.00 H new ATOM 0 HA GLU A 20 1.052 5.026 5.828 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.815 4.736 5.242 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.906 3.262 4.970 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.641 4.846 7.538 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.907 3.655 7.314 1.00 0.00 H new ATOM 287 N ALA A 21 0.237 4.756 2.643 1.00 0.00 N ATOM 288 CA ALA A 21 0.683 4.290 1.342 1.00 0.00 C ATOM 289 C ALA A 21 1.988 4.967 0.983 1.00 0.00 C ATOM 290 O ALA A 21 2.897 4.352 0.431 1.00 0.00 O ATOM 291 CB ALA A 21 -0.361 4.625 0.302 1.00 0.00 C ATOM 0 H ALA A 21 -0.602 5.335 2.615 1.00 0.00 H new ATOM 0 HA ALA A 21 0.831 3.211 1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.027 4.275 -0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.301 4.137 0.560 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.509 5.704 0.270 1.00 0.00 H new ATOM 297 N PHE A 22 2.076 6.241 1.337 1.00 0.00 N ATOM 298 CA PHE A 22 3.271 7.021 1.091 1.00 0.00 C ATOM 299 C PHE A 22 4.439 6.355 1.791 1.00 0.00 C ATOM 300 O PHE A 22 5.547 6.287 1.264 1.00 0.00 O ATOM 301 CB PHE A 22 3.078 8.439 1.630 1.00 0.00 C ATOM 302 CG PHE A 22 4.218 9.364 1.312 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.425 9.253 1.982 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.082 10.342 0.339 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.477 10.101 1.688 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.130 11.193 0.041 1.00 0.00 C ATOM 307 CZ PHE A 22 6.329 11.072 0.717 1.00 0.00 C ATOM 0 H PHE A 22 1.326 6.756 1.799 1.00 0.00 H new ATOM 0 HA PHE A 22 3.468 7.076 0.020 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.159 8.854 1.217 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.949 8.393 2.711 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.546 8.496 2.743 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.147 10.440 -0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.413 10.004 2.217 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.012 11.951 -0.719 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.149 11.736 0.486 1.00 0.00 H new ATOM 317 N SER A 23 4.155 5.835 2.977 1.00 0.00 N ATOM 318 CA SER A 23 5.155 5.127 3.770 1.00 0.00 C ATOM 319 C SER A 23 5.483 3.786 3.126 1.00 0.00 C ATOM 320 O SER A 23 6.600 3.284 3.238 1.00 0.00 O ATOM 321 CB SER A 23 4.652 4.911 5.200 1.00 0.00 C ATOM 322 OG SER A 23 4.704 6.114 5.949 1.00 0.00 O ATOM 0 H SER A 23 3.235 5.890 3.415 1.00 0.00 H new ATOM 0 HA SER A 23 6.059 5.734 3.806 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.628 4.539 5.176 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.257 4.148 5.690 1.00 0.00 H new ATOM 0 HG SER A 23 3.915 6.660 5.747 1.00 0.00 H new ATOM 328 N ALA A 24 4.491 3.213 2.453 1.00 0.00 N ATOM 329 CA ALA A 24 4.661 1.929 1.788 1.00 0.00 C ATOM 330 C ALA A 24 5.474 2.092 0.515 1.00 0.00 C ATOM 331 O ALA A 24 6.428 1.353 0.269 1.00 0.00 O ATOM 332 CB ALA A 24 3.305 1.320 1.471 1.00 0.00 C ATOM 0 H ALA A 24 3.560 3.619 2.354 1.00 0.00 H new ATOM 0 HA ALA A 24 5.200 1.260 2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.445 0.360 0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.747 1.172 2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.749 1.991 0.816 1.00 0.00 H new ATOM 338 N GLY A 25 5.087 3.070 -0.290 1.00 0.00 N ATOM 339 CA GLY A 25 5.783 3.327 -1.532 1.00 0.00 C ATOM 340 C GLY A 25 7.214 3.771 -1.309 1.00 0.00 C ATOM 341 O GLY A 25 8.106 3.387 -2.059 1.00 0.00 O ATOM 0 H GLY A 25 4.300 3.692 -0.104 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.776 2.424 -2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.250 4.095 -2.092 1.00 0.00 H new ATOM 345 N VAL A 26 7.438 4.587 -0.283 1.00 0.00 N ATOM 346 CA VAL A 26 8.779 5.082 0.019 1.00 0.00 C ATOM 347 C VAL A 26 9.700 3.944 0.412 1.00 0.00 C ATOM 348 O VAL A 26 10.863 3.917 0.022 1.00 0.00 O ATOM 349 CB VAL A 26 8.761 6.122 1.161 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.175 6.547 1.521 1.00 0.00 C ATOM 351 CG2 VAL A 26 7.926 7.330 0.776 1.00 0.00 C ATOM 0 H VAL A 26 6.712 4.919 0.352 1.00 0.00 H new ATOM 0 HA VAL A 26 9.148 5.559 -0.889 1.00 0.00 H new ATOM 0 HB VAL A 26 8.307 5.657 2.036 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.141 7.280 2.327 1.00 0.00 H new ATOM 0 HG12 VAL A 26 10.745 5.677 1.846 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.655 6.990 0.648 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.927 8.049 1.595 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.347 7.794 -0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.903 7.015 0.572 1.00 0.00 H new ATOM 361 N HIS A 27 9.183 2.992 1.173 1.00 0.00 N ATOM 362 CA HIS A 27 9.994 1.860 1.583 1.00 0.00 C ATOM 363 C HIS A 27 10.446 1.100 0.345 1.00 0.00 C ATOM 364 O HIS A 27 11.588 0.664 0.252 1.00 0.00 O ATOM 365 CB HIS A 27 9.206 0.945 2.519 1.00 0.00 C ATOM 366 CG HIS A 27 8.875 1.583 3.825 1.00 0.00 C ATOM 367 ND1 HIS A 27 8.974 2.937 4.038 1.00 0.00 N ATOM 368 CD2 HIS A 27 8.437 1.049 4.990 1.00 0.00 C ATOM 369 CE1 HIS A 27 8.614 3.212 5.274 1.00 0.00 C ATOM 370 NE2 HIS A 27 8.282 2.085 5.876 1.00 0.00 N ATOM 0 H HIS A 27 8.222 2.980 1.514 1.00 0.00 H new ATOM 0 HA HIS A 27 10.868 2.218 2.127 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.282 0.641 2.026 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.783 0.039 2.701 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.246 0.004 5.185 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.594 4.195 5.721 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.963 1.999 6.841 1.00 0.00 H new ATOM 379 N ARG A 28 9.538 0.972 -0.617 1.00 0.00 N ATOM 380 CA ARG A 28 9.836 0.286 -1.868 1.00 0.00 C ATOM 381 C ARG A 28 10.826 1.088 -2.716 1.00 0.00 C ATOM 382 O ARG A 28 11.798 0.536 -3.236 1.00 0.00 O ATOM 383 CB ARG A 28 8.547 0.050 -2.657 1.00 0.00 C ATOM 384 CG ARG A 28 7.663 -1.040 -2.071 1.00 0.00 C ATOM 385 CD ARG A 28 6.819 -1.708 -3.144 1.00 0.00 C ATOM 386 NE ARG A 28 7.621 -2.557 -4.021 1.00 0.00 N ATOM 387 CZ ARG A 28 7.120 -3.549 -4.756 1.00 0.00 C ATOM 388 NH1 ARG A 28 5.820 -3.815 -4.727 1.00 0.00 N ATOM 389 NH2 ARG A 28 7.922 -4.273 -5.525 1.00 0.00 N ATOM 0 H ARG A 28 8.587 1.336 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 28 10.293 -0.674 -1.626 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.981 0.981 -2.699 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.803 -0.214 -3.683 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.284 -1.787 -1.577 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.012 -0.612 -1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.040 -2.307 -2.672 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.317 -0.944 -3.738 1.00 0.00 H new ATOM 0 HE ARG A 28 8.624 -2.380 -4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.199 -3.259 -4.140 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.442 -4.576 -5.292 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.921 -4.070 -5.553 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.540 -5.033 -6.088 1.00 0.00 H new ATOM 403 N LEU A 29 10.571 2.390 -2.860 1.00 0.00 N ATOM 404 CA LEU A 29 11.437 3.261 -3.654 1.00 0.00 C ATOM 405 C LEU A 29 12.774 3.484 -2.973 1.00 0.00 C ATOM 406 O LEU A 29 13.838 3.333 -3.574 1.00 0.00 O ATOM 407 CB LEU A 29 10.771 4.617 -3.888 1.00 0.00 C ATOM 408 CG LEU A 29 9.302 4.557 -4.281 1.00 0.00 C ATOM 409 CD1 LEU A 29 8.806 5.931 -4.694 1.00 0.00 C ATOM 410 CD2 LEU A 29 9.093 3.544 -5.392 1.00 0.00 C ATOM 0 H LEU A 29 9.772 2.863 -2.437 1.00 0.00 H new ATOM 0 HA LEU A 29 11.604 2.762 -4.609 1.00 0.00 H new ATOM 0 HB2 LEU A 29 10.864 5.211 -2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.319 5.143 -4.670 1.00 0.00 H new ATOM 0 HG LEU A 29 8.721 4.236 -3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.754 5.870 -4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.922 6.625 -3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.386 6.286 -5.546 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.037 3.513 -5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.682 3.832 -6.263 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.409 2.559 -5.050 1.00 0.00 H new ATOM 422 N ALA A 30 12.691 3.879 -1.720 1.00 0.00 N ATOM 423 CA ALA A 30 13.864 4.186 -0.910 1.00 0.00 C ATOM 424 C ALA A 30 14.727 2.959 -0.618 1.00 0.00 C ATOM 425 O ALA A 30 15.907 3.096 -0.296 1.00 0.00 O ATOM 426 CB ALA A 30 13.419 4.834 0.389 1.00 0.00 C ATOM 0 H ALA A 30 11.806 3.999 -1.227 1.00 0.00 H new ATOM 0 HA ALA A 30 14.487 4.872 -1.484 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.293 5.065 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.876 5.753 0.170 1.00 0.00 H new ATOM 0 HB3 ALA A 30 12.768 4.149 0.933 1.00 0.00 H new