USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 289 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 GLU N :NH3+ 149:sc= -0.106 (180deg=-0.866) USER MOD Single : A 4 LYS NZ :NH3+ -150:sc= 1.42 (180deg=0.574) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 40:sc= 1.17 USER MOD Single : A 17 ASN : amide:sc= -6.56! C(o=-6.6!,f=-18!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= -2.75! (180deg=-4.35!) USER MOD Single : A 25 ASN : amide:sc= -0.613! C(o=-0.61!,f=-6.7!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 138:sc= 0.174 USER MOD Single : A 36 SER OG : rot -89:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.809 -8.013 -4.682 1.00 0.00 N ATOM 2 CA GLU A 1 -6.985 -6.776 -4.682 1.00 0.00 C ATOM 3 C GLU A 1 -5.606 -7.033 -4.084 1.00 0.00 C ATOM 4 O GLU A 1 -5.283 -6.533 -3.006 1.00 0.00 O ATOM 5 CB GLU A 1 -7.718 -5.699 -3.878 1.00 0.00 C ATOM 6 CG GLU A 1 -8.084 -6.135 -2.470 1.00 0.00 C ATOM 7 CD GLU A 1 -9.569 -6.007 -2.188 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.247 -5.243 -2.907 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.054 -6.673 -1.248 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.813 -7.762 -4.577 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.671 -8.522 -5.578 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.520 -8.622 -3.890 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.841 -6.443 -5.710 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.091 -4.809 -3.822 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.627 -5.416 -4.409 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.778 -7.171 -2.323 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.528 -5.533 -1.751 1.00 0.00 H new ATOM 18 N LEU A 2 -4.794 -7.814 -4.790 1.00 0.00 N ATOM 19 CA LEU A 2 -3.448 -8.138 -4.330 1.00 0.00 C ATOM 20 C LEU A 2 -2.482 -7.002 -4.639 1.00 0.00 C ATOM 21 O LEU A 2 -1.668 -6.618 -3.798 1.00 0.00 O ATOM 22 CB LEU A 2 -2.960 -9.437 -4.972 1.00 0.00 C ATOM 23 CG LEU A 2 -1.649 -9.988 -4.412 1.00 0.00 C ATOM 24 CD1 LEU A 2 -1.909 -11.235 -3.583 1.00 0.00 C ATOM 25 CD2 LEU A 2 -0.675 -10.289 -5.541 1.00 0.00 C ATOM 0 H LEU A 2 -5.045 -8.235 -5.684 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.484 -8.274 -3.249 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.734 -10.195 -4.853 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.838 -9.271 -6.042 1.00 0.00 H new ATOM 0 HG LEU A 2 -1.203 -9.233 -3.765 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.965 -11.615 -3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.573 -10.989 -2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.375 -11.997 -4.208 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.254 -10.681 -5.126 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.113 -11.028 -6.212 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.467 -9.374 -6.096 1.00 0.00 H new ATOM 37 N PRO A 3 -2.565 -6.447 -5.854 1.00 0.00 N ATOM 38 CA PRO A 3 -1.709 -5.352 -6.284 1.00 0.00 C ATOM 39 C PRO A 3 -2.333 -3.993 -5.985 1.00 0.00 C ATOM 40 O PRO A 3 -2.681 -3.242 -6.896 1.00 0.00 O ATOM 41 CB PRO A 3 -1.628 -5.594 -7.783 1.00 0.00 C ATOM 42 CG PRO A 3 -2.970 -6.142 -8.147 1.00 0.00 C ATOM 43 CD PRO A 3 -3.507 -6.840 -6.916 1.00 0.00 C ATOM 0 HA PRO A 3 -0.743 -5.331 -5.779 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.416 -4.671 -8.323 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.832 -6.297 -8.029 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -3.641 -5.343 -8.462 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.890 -6.838 -8.982 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -4.524 -6.522 -6.687 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -3.533 -7.922 -7.048 1.00 0.00 H new ATOM 51 N LYS A 4 -2.487 -3.694 -4.699 1.00 0.00 N ATOM 52 CA LYS A 4 -3.086 -2.436 -4.271 1.00 0.00 C ATOM 53 C LYS A 4 -2.140 -1.258 -4.481 1.00 0.00 C ATOM 54 O LYS A 4 -0.940 -1.350 -4.225 1.00 0.00 O ATOM 55 CB LYS A 4 -3.490 -2.518 -2.798 1.00 0.00 C ATOM 56 CG LYS A 4 -2.320 -2.382 -1.836 1.00 0.00 C ATOM 57 CD LYS A 4 -2.123 -3.643 -1.013 1.00 0.00 C ATOM 58 CE LYS A 4 -0.778 -4.291 -1.300 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.837 -5.775 -1.183 1.00 0.00 N ATOM 0 H LYS A 4 -2.205 -4.307 -3.934 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.971 -2.269 -4.885 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.217 -1.734 -2.585 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.987 -3.471 -2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.410 -2.167 -2.397 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.492 -1.536 -1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.193 -3.401 0.048 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.923 -4.350 -1.232 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.452 -4.019 -2.304 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.033 -3.902 -0.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.090 -6.137 -0.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.557 -6.040 -0.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.085 -6.186 -2.105 1.00 0.00 H new ATOM 73 N LEU A 5 -2.700 -0.146 -4.942 1.00 0.00 N ATOM 74 CA LEU A 5 -1.926 1.060 -5.179 1.00 0.00 C ATOM 75 C LEU A 5 -2.757 2.320 -4.909 1.00 0.00 C ATOM 76 O LEU A 5 -2.549 3.345 -5.559 1.00 0.00 O ATOM 77 CB LEU A 5 -1.411 1.076 -6.619 1.00 0.00 C ATOM 78 CG LEU A 5 -2.185 0.180 -7.589 1.00 0.00 C ATOM 79 CD1 LEU A 5 -3.441 0.884 -8.081 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.307 -0.224 -8.763 1.00 0.00 C ATOM 0 H LEU A 5 -3.693 -0.058 -5.159 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.081 1.058 -4.490 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.442 2.101 -6.990 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.365 0.769 -6.619 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.482 -0.723 -7.056 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.978 0.231 -8.769 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.082 1.121 -7.232 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.164 1.805 -8.595 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.876 -0.861 -9.441 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.977 0.669 -9.295 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.438 -0.770 -8.396 1.00 0.00 H new ATOM 92 N PRO A 6 -3.708 2.280 -3.945 1.00 0.00 N ATOM 93 CA PRO A 6 -4.532 3.446 -3.625 1.00 0.00 C ATOM 94 C PRO A 6 -3.766 4.462 -2.791 1.00 0.00 C ATOM 95 O PRO A 6 -2.564 4.313 -2.570 1.00 0.00 O ATOM 96 CB PRO A 6 -5.685 2.851 -2.819 1.00 0.00 C ATOM 97 CG PRO A 6 -5.104 1.652 -2.157 1.00 0.00 C ATOM 98 CD PRO A 6 -4.048 1.120 -3.091 1.00 0.00 C ATOM 0 HA PRO A 6 -4.856 3.985 -4.515 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.065 3.563 -2.086 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.521 2.581 -3.464 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.672 1.913 -1.191 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.872 0.901 -1.971 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.177 0.758 -2.544 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.423 0.285 -3.683 1.00 0.00 H new ATOM 106 N ASP A 7 -4.460 5.495 -2.328 1.00 0.00 N ATOM 107 CA ASP A 7 -3.823 6.523 -1.520 1.00 0.00 C ATOM 108 C ASP A 7 -4.820 7.605 -1.113 1.00 0.00 C ATOM 109 O ASP A 7 -4.967 7.915 0.069 1.00 0.00 O ATOM 110 CB ASP A 7 -2.645 7.133 -2.288 1.00 0.00 C ATOM 111 CG ASP A 7 -3.049 8.308 -3.159 1.00 0.00 C ATOM 112 OD1 ASP A 7 -3.387 9.373 -2.600 1.00 0.00 O ATOM 113 OD2 ASP A 7 -3.029 8.161 -4.399 1.00 0.00 O ATOM 0 H ASP A 7 -5.455 5.641 -2.497 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.450 6.060 -0.606 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.885 7.459 -1.578 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.189 6.365 -2.913 1.00 0.00 H new ATOM 118 N ASP A 8 -5.498 8.174 -2.100 1.00 0.00 N ATOM 119 CA ASP A 8 -6.482 9.223 -1.847 1.00 0.00 C ATOM 120 C ASP A 8 -7.874 8.794 -2.303 1.00 0.00 C ATOM 121 O ASP A 8 -8.731 9.633 -2.578 1.00 0.00 O ATOM 122 CB ASP A 8 -6.082 10.512 -2.566 1.00 0.00 C ATOM 123 CG ASP A 8 -5.569 11.572 -1.613 1.00 0.00 C ATOM 124 OD1 ASP A 8 -6.399 12.208 -0.929 1.00 0.00 O ATOM 125 OD2 ASP A 8 -4.337 11.768 -1.550 1.00 0.00 O ATOM 0 H ASP A 8 -5.386 7.929 -3.084 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.509 9.402 -0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.312 10.288 -3.304 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.942 10.903 -3.110 1.00 0.00 H new ATOM 130 N LYS A 9 -8.091 7.486 -2.382 1.00 0.00 N ATOM 131 CA LYS A 9 -9.380 6.954 -2.808 1.00 0.00 C ATOM 132 C LYS A 9 -10.045 6.170 -1.684 1.00 0.00 C ATOM 133 O LYS A 9 -11.199 6.424 -1.334 1.00 0.00 O ATOM 134 CB LYS A 9 -9.207 6.061 -4.040 1.00 0.00 C ATOM 135 CG LYS A 9 -7.821 6.140 -4.660 1.00 0.00 C ATOM 136 CD LYS A 9 -7.873 5.972 -6.170 1.00 0.00 C ATOM 137 CE LYS A 9 -7.622 4.530 -6.578 1.00 0.00 C ATOM 138 NZ LYS A 9 -6.390 4.391 -7.403 1.00 0.00 N ATOM 0 H LYS A 9 -7.393 6.776 -2.157 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.023 7.795 -3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.413 5.028 -3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.947 6.342 -4.789 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.367 7.100 -4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.184 5.367 -4.229 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.847 6.292 -6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.128 6.618 -6.635 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.533 3.911 -5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.479 4.158 -7.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.255 3.392 -7.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.485 4.961 -8.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.568 4.722 -6.858 1.00 0.00 H new ATOM 152 N VAL A 10 -9.311 5.219 -1.124 1.00 0.00 N ATOM 153 CA VAL A 10 -9.820 4.395 -0.040 1.00 0.00 C ATOM 154 C VAL A 10 -8.777 4.237 1.060 1.00 0.00 C ATOM 155 O VAL A 10 -9.094 4.310 2.248 1.00 0.00 O ATOM 156 CB VAL A 10 -10.225 3.000 -0.546 1.00 0.00 C ATOM 157 CG1 VAL A 10 -10.598 2.098 0.617 1.00 0.00 C ATOM 158 CG2 VAL A 10 -11.368 3.104 -1.542 1.00 0.00 C ATOM 0 H VAL A 10 -8.356 4.999 -1.405 1.00 0.00 H new ATOM 0 HA VAL A 10 -10.698 4.900 0.362 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.371 2.557 -1.057 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.882 1.116 0.239 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.744 1.996 1.287 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.436 2.533 1.161 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.640 2.107 -1.889 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -12.229 3.569 -1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.056 3.711 -2.392 1.00 0.00 H new ATOM 168 N LEU A 11 -7.533 4.020 0.647 1.00 0.00 N ATOM 169 CA LEU A 11 -6.425 3.847 1.580 1.00 0.00 C ATOM 170 C LEU A 11 -6.890 3.161 2.861 1.00 0.00 C ATOM 171 O LEU A 11 -7.250 3.817 3.837 1.00 0.00 O ATOM 172 CB LEU A 11 -5.787 5.198 1.906 1.00 0.00 C ATOM 173 CG LEU A 11 -6.653 6.132 2.749 1.00 0.00 C ATOM 174 CD1 LEU A 11 -6.193 6.131 4.198 1.00 0.00 C ATOM 175 CD2 LEU A 11 -6.628 7.542 2.180 1.00 0.00 C ATOM 0 H LEU A 11 -7.265 3.959 -0.335 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.679 3.210 1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.849 5.023 2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.539 5.701 0.971 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.680 5.767 2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.824 6.803 4.780 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.267 5.122 4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.158 6.468 4.251 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.251 8.193 2.794 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.604 7.915 2.178 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.012 7.530 1.160 1.00 0.00 H new ATOM 187 N ILE A 12 -6.872 1.835 2.846 1.00 0.00 N ATOM 188 CA ILE A 12 -7.281 1.047 4.003 1.00 0.00 C ATOM 189 C ILE A 12 -6.106 0.285 4.592 1.00 0.00 C ATOM 190 O ILE A 12 -5.167 -0.079 3.884 1.00 0.00 O ATOM 191 CB ILE A 12 -8.382 0.002 3.683 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.815 0.027 2.212 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.582 0.200 4.591 1.00 0.00 C ATOM 194 CD1 ILE A 12 -8.862 -1.355 1.597 1.00 0.00 C ATOM 0 H ILE A 12 -6.578 1.280 2.043 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.677 1.778 4.708 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.947 -0.980 3.868 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.799 0.489 2.134 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.124 0.650 1.644 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.345 -0.541 4.353 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.275 0.084 5.630 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.989 1.200 4.443 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.174 -1.279 0.555 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.872 -1.809 1.647 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.573 -1.973 2.145 1.00 0.00 H new ATOM 206 N ARG A 13 -6.190 0.012 5.885 1.00 0.00 N ATOM 207 CA ARG A 13 -5.159 -0.749 6.570 1.00 0.00 C ATOM 208 C ARG A 13 -5.499 -2.233 6.501 1.00 0.00 C ATOM 209 O ARG A 13 -4.657 -3.089 6.769 1.00 0.00 O ATOM 210 CB ARG A 13 -5.044 -0.301 8.027 1.00 0.00 C ATOM 211 CG ARG A 13 -3.704 0.331 8.366 1.00 0.00 C ATOM 212 CD ARG A 13 -3.135 -0.222 9.663 1.00 0.00 C ATOM 213 NE ARG A 13 -3.378 0.670 10.794 1.00 0.00 N ATOM 214 CZ ARG A 13 -2.736 0.581 11.954 1.00 0.00 C ATOM 215 NH1 ARG A 13 -1.812 -0.353 12.136 1.00 0.00 N ATOM 216 NH2 ARG A 13 -3.016 1.427 12.936 1.00 0.00 N ATOM 0 H ARG A 13 -6.963 0.307 6.481 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.200 -0.574 6.082 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.838 0.414 8.242 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.205 -1.161 8.677 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.000 0.151 7.553 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.822 1.411 8.451 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.580 -1.196 9.868 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.062 -0.379 9.550 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.080 1.402 10.687 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.592 -1.006 11.384 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.321 -0.418 13.028 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.725 2.148 12.802 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.522 1.357 13.826 1.00 0.00 H new ATOM 230 N SER A 14 -6.755 -2.513 6.133 1.00 0.00 N ATOM 231 CA SER A 14 -7.263 -3.876 6.006 1.00 0.00 C ATOM 232 C SER A 14 -6.143 -4.879 5.795 1.00 0.00 C ATOM 233 O SER A 14 -5.621 -5.460 6.747 1.00 0.00 O ATOM 234 CB SER A 14 -8.253 -3.958 4.842 1.00 0.00 C ATOM 235 OG SER A 14 -9.556 -3.587 5.252 1.00 0.00 O ATOM 0 H SER A 14 -7.446 -1.795 5.915 1.00 0.00 H new ATOM 0 HA SER A 14 -7.767 -4.128 6.939 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.923 -3.305 4.034 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.269 -4.973 4.445 1.00 0.00 H new ATOM 0 HG SER A 14 -10.168 -3.646 4.489 1.00 0.00 H new ATOM 241 N ARG A 15 -5.781 -5.076 4.540 1.00 0.00 N ATOM 242 CA ARG A 15 -4.722 -6.011 4.194 1.00 0.00 C ATOM 243 C ARG A 15 -4.488 -6.020 2.695 1.00 0.00 C ATOM 244 O ARG A 15 -4.176 -7.054 2.103 1.00 0.00 O ATOM 245 CB ARG A 15 -5.067 -7.417 4.685 1.00 0.00 C ATOM 246 CG ARG A 15 -6.412 -7.921 4.184 1.00 0.00 C ATOM 247 CD ARG A 15 -6.252 -9.136 3.284 1.00 0.00 C ATOM 248 NE ARG A 15 -5.192 -10.025 3.748 1.00 0.00 N ATOM 249 CZ ARG A 15 -5.363 -10.949 4.687 1.00 0.00 C ATOM 250 NH1 ARG A 15 -6.548 -11.102 5.262 1.00 0.00 N ATOM 251 NH2 ARG A 15 -4.351 -11.723 5.053 1.00 0.00 N ATOM 0 H ARG A 15 -6.204 -4.602 3.742 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.805 -5.687 4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.287 -8.107 4.364 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.069 -7.423 5.775 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.045 -8.177 5.034 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.919 -7.126 3.637 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.193 -9.684 3.244 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.031 -8.808 2.268 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.267 -9.932 3.328 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.330 -10.510 4.983 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.677 -11.812 5.983 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.438 -11.610 4.613 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.486 -12.431 5.774 1.00 0.00 H new ATOM 265 N SER A 16 -4.641 -4.855 2.091 1.00 0.00 N ATOM 266 CA SER A 16 -4.445 -4.709 0.651 1.00 0.00 C ATOM 267 C SER A 16 -4.656 -3.270 0.202 1.00 0.00 C ATOM 268 O SER A 16 -5.456 -3.006 -0.696 1.00 0.00 O ATOM 269 CB SER A 16 -5.402 -5.623 -0.112 1.00 0.00 C ATOM 270 OG SER A 16 -4.825 -6.898 -0.333 1.00 0.00 O ATOM 0 H SER A 16 -4.900 -3.993 2.571 1.00 0.00 H new ATOM 0 HA SER A 16 -3.415 -4.992 0.432 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.330 -5.733 0.450 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.660 -5.167 -1.068 1.00 0.00 H new ATOM 0 HG SER A 16 -4.333 -7.177 0.467 1.00 0.00 H new ATOM 276 N ASN A 17 -3.939 -2.340 0.820 1.00 0.00 N ATOM 277 CA ASN A 17 -4.066 -0.937 0.462 1.00 0.00 C ATOM 278 C ASN A 17 -2.827 -0.147 0.867 1.00 0.00 C ATOM 279 O ASN A 17 -2.162 -0.474 1.850 1.00 0.00 O ATOM 280 CB ASN A 17 -5.298 -0.341 1.130 1.00 0.00 C ATOM 281 CG ASN A 17 -6.349 0.088 0.125 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.789 1.238 0.122 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.759 -0.838 -0.733 1.00 0.00 N ATOM 0 H ASN A 17 -3.269 -2.531 1.565 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.170 -0.874 -0.621 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.729 -1.074 1.812 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.002 0.518 1.732 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.466 -0.609 -1.431 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.367 -1.779 -0.694 1.00 0.00 H new ATOM 290 N CYS A 18 -2.526 0.898 0.103 1.00 0.00 N ATOM 291 CA CYS A 18 -1.371 1.741 0.381 1.00 0.00 C ATOM 292 C CYS A 18 -1.802 3.174 0.687 1.00 0.00 C ATOM 293 O CYS A 18 -2.591 3.767 -0.048 1.00 0.00 O ATOM 294 CB CYS A 18 -0.399 1.729 -0.801 1.00 0.00 C ATOM 295 SG CYS A 18 -0.753 0.474 -2.074 1.00 0.00 S ATOM 0 H CYS A 18 -3.067 1.181 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.865 1.337 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.408 2.713 -1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.610 1.566 -0.421 1.00 0.00 H new ATOM 300 N PRO A 19 -1.287 3.743 1.789 1.00 0.00 N ATOM 301 CA PRO A 19 -1.615 5.112 2.210 1.00 0.00 C ATOM 302 C PRO A 19 -1.290 6.154 1.138 1.00 0.00 C ATOM 303 O PRO A 19 -1.417 5.890 -0.058 1.00 0.00 O ATOM 304 CB PRO A 19 -0.733 5.331 3.443 1.00 0.00 C ATOM 305 CG PRO A 19 -0.411 3.962 3.935 1.00 0.00 C ATOM 306 CD PRO A 19 -0.348 3.092 2.714 1.00 0.00 C ATOM 0 HA PRO A 19 -2.682 5.226 2.402 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.172 5.882 3.188 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.255 5.911 4.204 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.538 3.953 4.471 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.173 3.607 4.629 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.660 3.050 2.301 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.645 2.067 2.934 1.00 0.00 H new ATOM 314 N LYS A 20 -0.872 7.340 1.581 1.00 0.00 N ATOM 315 CA LYS A 20 -0.527 8.431 0.672 1.00 0.00 C ATOM 316 C LYS A 20 0.948 8.375 0.284 1.00 0.00 C ATOM 317 O LYS A 20 1.796 8.009 1.098 1.00 0.00 O ATOM 318 CB LYS A 20 -0.823 9.773 1.339 1.00 0.00 C ATOM 319 CG LYS A 20 0.024 10.013 2.575 1.00 0.00 C ATOM 320 CD LYS A 20 0.384 11.479 2.737 1.00 0.00 C ATOM 321 CE LYS A 20 1.858 11.655 3.066 1.00 0.00 C ATOM 322 NZ LYS A 20 2.695 11.734 1.837 1.00 0.00 N ATOM 0 H LYS A 20 -0.764 7.569 2.569 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.129 8.324 -0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.649 10.576 0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.877 9.813 1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.517 9.672 3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.936 9.420 2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.148 12.017 1.819 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.222 11.919 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.993 12.562 3.656 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.195 10.821 3.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.693 11.854 2.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.587 10.858 1.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.391 12.545 1.261 1.00 0.00 H new ATOM 336 N GLY A 21 1.245 8.749 -0.962 1.00 0.00 N ATOM 337 CA GLY A 21 2.620 8.743 -1.441 1.00 0.00 C ATOM 338 C GLY A 21 3.442 7.648 -0.797 1.00 0.00 C ATOM 339 O GLY A 21 4.574 7.872 -0.369 1.00 0.00 O ATOM 0 H GLY A 21 0.556 9.056 -1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.626 8.612 -2.523 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.080 9.710 -1.235 1.00 0.00 H new ATOM 343 N LYS A 22 2.852 6.465 -0.717 1.00 0.00 N ATOM 344 CA LYS A 22 3.502 5.314 -0.108 1.00 0.00 C ATOM 345 C LYS A 22 4.395 4.583 -1.106 1.00 0.00 C ATOM 346 O LYS A 22 4.705 5.098 -2.179 1.00 0.00 O ATOM 347 CB LYS A 22 2.447 4.360 0.466 1.00 0.00 C ATOM 348 CG LYS A 22 1.124 4.401 -0.274 1.00 0.00 C ATOM 349 CD LYS A 22 1.317 4.167 -1.765 1.00 0.00 C ATOM 350 CE LYS A 22 1.909 2.798 -2.046 1.00 0.00 C ATOM 351 NZ LYS A 22 2.984 2.858 -3.068 1.00 0.00 N ATOM 0 H LYS A 22 1.914 6.276 -1.070 1.00 0.00 H new ATOM 0 HA LYS A 22 4.138 5.673 0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.837 3.342 0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.276 4.609 1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.454 3.643 0.132 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.645 5.367 -0.114 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.358 4.261 -2.275 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.972 4.937 -2.173 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.309 2.379 -1.123 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.122 2.125 -2.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.591 2.018 -2.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.560 2.883 -4.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.555 3.715 -2.921 1.00 0.00 H new ATOM 365 N VAL A 23 4.808 3.383 -0.726 1.00 0.00 N ATOM 366 CA VAL A 23 5.667 2.550 -1.532 1.00 0.00 C ATOM 367 C VAL A 23 5.591 1.110 -1.048 1.00 0.00 C ATOM 368 O VAL A 23 5.962 0.814 0.085 1.00 0.00 O ATOM 369 CB VAL A 23 7.110 3.020 -1.426 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.387 4.096 -2.458 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.405 3.523 -0.024 1.00 0.00 C ATOM 0 H VAL A 23 4.548 2.961 0.165 1.00 0.00 H new ATOM 0 HA VAL A 23 5.335 2.616 -2.568 1.00 0.00 H new ATOM 0 HB VAL A 23 7.770 2.175 -1.626 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.423 4.424 -2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.215 3.695 -3.457 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.723 4.943 -2.288 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.442 3.855 0.033 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.744 4.357 0.210 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.242 2.718 0.693 1.00 0.00 H new ATOM 381 N TRP A 24 5.106 0.210 -1.880 1.00 0.00 N ATOM 382 CA TRP A 24 4.990 -1.174 -1.468 1.00 0.00 C ATOM 383 C TRP A 24 6.352 -1.814 -1.280 1.00 0.00 C ATOM 384 O TRP A 24 7.380 -1.281 -1.699 1.00 0.00 O ATOM 385 CB TRP A 24 4.159 -1.951 -2.474 1.00 0.00 C ATOM 386 CG TRP A 24 4.326 -3.445 -2.440 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.156 -4.196 -3.217 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.631 -4.369 -1.603 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.003 -5.529 -2.931 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.070 -5.661 -1.943 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.679 -4.229 -0.604 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.583 -6.803 -1.317 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.200 -5.362 0.024 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.649 -6.633 -0.337 1.00 0.00 C ATOM 0 H TRP A 24 4.791 0.407 -2.830 1.00 0.00 H new ATOM 0 HA TRP A 24 4.484 -1.199 -0.503 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.108 -1.717 -2.307 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.409 -1.598 -3.475 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.838 -3.798 -3.954 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.504 -6.295 -3.382 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.318 -3.251 -0.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.931 -7.787 -1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.465 -5.263 0.809 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.249 -7.499 0.169 1.00 0.00 H new ATOM 405 N ASN A 25 6.332 -2.948 -0.619 1.00 0.00 N ATOM 406 CA ASN A 25 7.540 -3.699 -0.313 1.00 0.00 C ATOM 407 C ASN A 25 7.246 -5.191 -0.373 1.00 0.00 C ATOM 408 O ASN A 25 6.117 -5.586 -0.608 1.00 0.00 O ATOM 409 CB ASN A 25 8.062 -3.284 1.075 1.00 0.00 C ATOM 410 CG ASN A 25 8.383 -4.455 1.992 1.00 0.00 C ATOM 411 OD1 ASN A 25 7.487 -5.158 2.457 1.00 0.00 O ATOM 412 ND2 ASN A 25 9.668 -4.665 2.256 1.00 0.00 N ATOM 0 H ASN A 25 5.476 -3.383 -0.274 1.00 0.00 H new ATOM 0 HA ASN A 25 8.313 -3.479 -1.049 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.960 -2.679 0.948 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.317 -2.652 1.558 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.944 -5.434 2.866 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.378 -4.057 1.849 1.00 0.00 H new ATOM 419 N GLY A 26 8.262 -6.010 -0.162 1.00 0.00 N ATOM 420 CA GLY A 26 8.074 -7.446 -0.204 1.00 0.00 C ATOM 421 C GLY A 26 6.696 -7.896 0.264 1.00 0.00 C ATOM 422 O GLY A 26 6.177 -8.901 -0.221 1.00 0.00 O ATOM 0 H GLY A 26 9.215 -5.708 0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.234 -7.795 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.833 -7.921 0.418 1.00 0.00 H new ATOM 426 N PHE A 27 6.095 -7.162 1.204 1.00 0.00 N ATOM 427 CA PHE A 27 4.778 -7.520 1.708 1.00 0.00 C ATOM 428 C PHE A 27 4.116 -6.359 2.447 1.00 0.00 C ATOM 429 O PHE A 27 3.606 -6.545 3.551 1.00 0.00 O ATOM 430 CB PHE A 27 4.881 -8.733 2.633 1.00 0.00 C ATOM 431 CG PHE A 27 4.751 -10.043 1.912 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.696 -10.264 1.043 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.681 -11.052 2.102 1.00 0.00 C ATOM 434 CE1 PHE A 27 3.569 -11.466 0.375 1.00 0.00 C ATOM 435 CE2 PHE A 27 5.560 -12.258 1.438 1.00 0.00 C ATOM 436 CZ PHE A 27 4.502 -12.465 0.574 1.00 0.00 C ATOM 0 H PHE A 27 6.499 -6.325 1.625 1.00 0.00 H new ATOM 0 HA PHE A 27 4.154 -7.766 0.849 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.839 -8.705 3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.104 -8.667 3.395 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.963 -9.487 0.886 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.510 -10.894 2.776 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.742 -11.625 -0.301 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.291 -13.037 1.594 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.405 -13.407 0.055 1.00 0.00 H new ATOM 446 N ASP A 28 4.121 -5.162 1.862 1.00 0.00 N ATOM 447 CA ASP A 28 3.504 -4.015 2.537 1.00 0.00 C ATOM 448 C ASP A 28 3.415 -2.793 1.643 1.00 0.00 C ATOM 449 O ASP A 28 4.405 -2.378 1.059 1.00 0.00 O ATOM 450 CB ASP A 28 4.297 -3.643 3.775 1.00 0.00 C ATOM 451 CG ASP A 28 3.847 -4.397 5.012 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.712 -4.158 5.474 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.633 -5.223 5.522 1.00 0.00 O ATOM 0 H ASP A 28 4.531 -4.961 0.950 1.00 0.00 H new ATOM 0 HA ASP A 28 2.493 -4.323 2.804 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.354 -3.844 3.598 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.201 -2.572 3.953 1.00 0.00 H new ATOM 458 N CYS A 29 2.221 -2.219 1.554 1.00 0.00 N ATOM 459 CA CYS A 29 1.992 -1.035 0.730 1.00 0.00 C ATOM 460 C CYS A 29 1.997 0.230 1.584 1.00 0.00 C ATOM 461 O CYS A 29 0.949 0.656 2.065 1.00 0.00 O ATOM 462 CB CYS A 29 0.647 -1.151 0.032 1.00 0.00 C ATOM 463 SG CYS A 29 0.698 -0.909 -1.771 1.00 0.00 S ATOM 0 H CYS A 29 1.392 -2.555 2.044 1.00 0.00 H new ATOM 0 HA CYS A 29 2.794 -0.971 -0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.229 -2.136 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.035 -0.418 0.463 1.00 0.00 H new ATOM 468 N LYS A 30 3.165 0.837 1.757 1.00 0.00 N ATOM 469 CA LYS A 30 3.266 2.066 2.550 1.00 0.00 C ATOM 470 C LYS A 30 4.580 2.781 2.321 1.00 0.00 C ATOM 471 O LYS A 30 5.536 2.216 1.803 1.00 0.00 O ATOM 472 CB LYS A 30 3.104 1.815 4.052 1.00 0.00 C ATOM 473 CG LYS A 30 2.648 0.422 4.414 1.00 0.00 C ATOM 474 CD LYS A 30 1.138 0.358 4.602 1.00 0.00 C ATOM 475 CE LYS A 30 0.569 -0.955 4.090 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.185 -1.684 5.146 1.00 0.00 N ATOM 0 H LYS A 30 4.048 0.507 1.366 1.00 0.00 H new ATOM 0 HA LYS A 30 2.444 2.694 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.057 2.010 4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.387 2.532 4.451 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.948 -0.275 3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.143 0.103 5.331 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.896 0.473 5.659 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.669 1.189 4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.089 -0.760 3.244 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.381 -1.584 3.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.556 -2.574 4.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.449 -1.894 5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.975 -1.095 5.478 1.00 0.00 H new ATOM 490 N SER A 31 4.611 4.029 2.727 1.00 0.00 N ATOM 491 CA SER A 31 5.803 4.851 2.584 1.00 0.00 C ATOM 492 C SER A 31 7.065 4.026 2.819 1.00 0.00 C ATOM 493 O SER A 31 7.016 2.967 3.445 1.00 0.00 O ATOM 494 CB SER A 31 5.758 6.032 3.556 1.00 0.00 C ATOM 495 OG SER A 31 5.925 5.597 4.895 1.00 0.00 O ATOM 0 H SER A 31 3.821 4.505 3.163 1.00 0.00 H new ATOM 0 HA SER A 31 5.828 5.235 1.564 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.541 6.746 3.302 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.806 6.554 3.456 1.00 0.00 H new ATOM 0 HG SER A 31 6.519 6.216 5.368 1.00 0.00 H new ATOM 501 N PRO A 32 8.215 4.502 2.314 1.00 0.00 N ATOM 502 CA PRO A 32 9.492 3.805 2.463 1.00 0.00 C ATOM 503 C PRO A 32 10.137 4.052 3.815 1.00 0.00 C ATOM 504 O PRO A 32 11.212 3.532 4.108 1.00 0.00 O ATOM 505 CB PRO A 32 10.338 4.403 1.344 1.00 0.00 C ATOM 506 CG PRO A 32 9.831 5.799 1.207 1.00 0.00 C ATOM 507 CD PRO A 32 8.362 5.756 1.549 1.00 0.00 C ATOM 0 HA PRO A 32 9.380 2.722 2.405 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.399 4.387 1.595 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.222 3.844 0.415 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.366 6.473 1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.983 6.169 0.193 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.063 6.622 2.139 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.742 5.752 0.652 1.00 0.00 H new ATOM 515 N PHE A 33 9.469 4.842 4.639 1.00 0.00 N ATOM 516 CA PHE A 33 9.969 5.150 5.965 1.00 0.00 C ATOM 517 C PHE A 33 9.586 4.049 6.940 1.00 0.00 C ATOM 518 O PHE A 33 10.186 3.907 8.004 1.00 0.00 O ATOM 519 CB PHE A 33 9.408 6.485 6.440 1.00 0.00 C ATOM 520 CG PHE A 33 9.120 7.446 5.323 1.00 0.00 C ATOM 521 CD1 PHE A 33 9.963 7.526 4.226 1.00 0.00 C ATOM 522 CD2 PHE A 33 8.008 8.268 5.371 1.00 0.00 C ATOM 523 CE1 PHE A 33 9.700 8.409 3.197 1.00 0.00 C ATOM 524 CE2 PHE A 33 7.739 9.155 4.346 1.00 0.00 C ATOM 525 CZ PHE A 33 8.586 9.225 3.257 1.00 0.00 C ATOM 0 H PHE A 33 8.577 5.282 4.411 1.00 0.00 H new ATOM 0 HA PHE A 33 11.056 5.219 5.921 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.490 6.306 7.000 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.117 6.943 7.129 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.835 6.891 4.175 1.00 0.00 H new ATOM 0 HD2 PHE A 33 7.342 8.216 6.220 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.364 8.462 2.347 1.00 0.00 H new ATOM 0 HE2 PHE A 33 6.868 9.792 4.396 1.00 0.00 H new ATOM 0 HZ PHE A 33 8.378 9.916 2.454 1.00 0.00 H new ATOM 535 N ALA A 34 8.576 3.271 6.566 1.00 0.00 N ATOM 536 CA ALA A 34 8.109 2.182 7.409 1.00 0.00 C ATOM 537 C ALA A 34 8.688 0.852 6.953 1.00 0.00 C ATOM 538 O ALA A 34 8.082 -0.203 7.139 1.00 0.00 O ATOM 539 CB ALA A 34 6.590 2.138 7.415 1.00 0.00 C ATOM 0 H ALA A 34 8.068 3.375 5.688 1.00 0.00 H new ATOM 0 HA ALA A 34 8.455 2.362 8.427 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.252 1.319 8.050 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.200 3.080 7.801 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.226 1.984 6.399 1.00 0.00 H new ATOM 545 N PHE A 35 9.872 0.925 6.367 1.00 0.00 N ATOM 546 CA PHE A 35 10.576 -0.257 5.873 1.00 0.00 C ATOM 547 C PHE A 35 12.033 0.073 5.567 1.00 0.00 C ATOM 548 O PHE A 35 12.657 -0.560 4.716 1.00 0.00 O ATOM 549 CB PHE A 35 9.897 -0.803 4.611 1.00 0.00 C ATOM 550 CG PHE A 35 8.405 -0.899 4.724 1.00 0.00 C ATOM 551 CD1 PHE A 35 7.811 -2.014 5.293 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.596 0.129 4.270 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.437 -2.102 5.405 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.221 0.048 4.379 1.00 0.00 C ATOM 555 CZ PHE A 35 5.641 -1.068 4.948 1.00 0.00 C ATOM 0 H PHE A 35 10.374 1.800 6.219 1.00 0.00 H new ATOM 0 HA PHE A 35 10.541 -1.018 6.653 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.148 -0.161 3.767 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.300 -1.791 4.391 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.429 -2.823 5.653 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.045 1.005 3.825 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.985 -2.977 5.849 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.601 0.856 4.020 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.567 -1.133 5.036 1.00 0.00 H new ATOM 565 N SER A 36 12.569 1.073 6.261 1.00 0.00 N ATOM 566 CA SER A 36 13.951 1.489 6.054 1.00 0.00 C ATOM 567 C SER A 36 14.332 2.611 7.013 1.00 0.00 C ATOM 568 O SER A 36 15.525 2.704 7.369 1.00 0.00 O ATOM 569 CB SER A 36 14.151 1.947 4.609 1.00 0.00 C ATOM 570 OG SER A 36 13.739 3.293 4.440 1.00 0.00 O ATOM 571 OXT SER A 36 13.434 3.390 7.398 1.00 0.00 O ATOM 0 H SER A 36 12.068 1.609 6.970 1.00 0.00 H new ATOM 0 HA SER A 36 14.597 0.634 6.252 1.00 0.00 H new ATOM 0 HB2 SER A 36 15.201 1.847 4.334 1.00 0.00 H new ATOM 0 HB3 SER A 36 13.583 1.302 3.938 1.00 0.00 H new ATOM 0 HG SER A 36 12.788 3.317 4.206 1.00 0.00 H new TER 577 SER A 36