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+ -117:sc= 0.0996 (180deg=-0.165) USER MOD Single : A 4 LYS NZ :NH3+ 155:sc= 0.299 (180deg=-0.243) 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 180:sc= -1.27 USER MOD Single : A 17 ASN : amide:sc= -15.1! C(o=-15!,f=-21!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -175:sc= -7.69! (180deg=-7.9!) USER MOD Single : A 25 ASN : amide:sc= -1.11 X(o=-1.1,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -78:sc= 1.02 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.509 -8.161 -10.607 1.00 0.00 N ATOM 2 CA GLU A 1 -7.271 -6.886 -10.582 1.00 0.00 C ATOM 3 C GLU A 1 -6.340 -5.689 -10.409 1.00 0.00 C ATOM 4 O GLU A 1 -5.147 -5.850 -10.148 1.00 0.00 O ATOM 5 CB GLU A 1 -8.279 -6.941 -9.432 1.00 0.00 C ATOM 6 CG GLU A 1 -7.642 -6.820 -8.058 1.00 0.00 C ATOM 7 CD GLU A 1 -8.542 -7.335 -6.952 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.878 -8.539 -6.970 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.913 -6.534 -6.067 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.632 -8.621 -11.532 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.500 -7.965 -10.449 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.861 -8.791 -9.858 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.791 -6.763 -11.532 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.006 -6.138 -9.558 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.829 -7.880 -9.487 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.704 -7.375 -8.046 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.397 -5.775 -7.866 1.00 0.00 H new ATOM 18 N LEU A 2 -6.894 -4.491 -10.560 1.00 0.00 N ATOM 19 CA LEU A 2 -6.115 -3.266 -10.424 1.00 0.00 C ATOM 20 C LEU A 2 -5.097 -3.386 -9.293 1.00 0.00 C ATOM 21 O LEU A 2 -5.464 -3.473 -8.122 1.00 0.00 O ATOM 22 CB LEU A 2 -7.039 -2.073 -10.166 1.00 0.00 C ATOM 23 CG LEU A 2 -7.809 -1.574 -11.390 1.00 0.00 C ATOM 24 CD1 LEU A 2 -9.308 -1.651 -11.143 1.00 0.00 C ATOM 25 CD2 LEU A 2 -7.394 -0.151 -11.735 1.00 0.00 C ATOM 0 H LEU A 2 -7.880 -4.342 -10.777 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.576 -3.106 -11.358 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.756 -2.349 -9.392 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.443 -1.250 -9.770 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.568 -2.216 -12.237 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.841 -1.292 -12.024 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.591 -2.684 -10.943 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.568 -1.031 -10.285 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.951 0.189 -12.608 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.607 0.505 -10.891 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.326 -0.126 -11.954 1.00 0.00 H new ATOM 37 N PRO A 3 -3.801 -3.389 -9.635 1.00 0.00 N ATOM 38 CA PRO A 3 -2.723 -3.495 -8.647 1.00 0.00 C ATOM 39 C PRO A 3 -2.780 -2.373 -7.613 1.00 0.00 C ATOM 40 O PRO A 3 -2.849 -1.198 -7.968 1.00 0.00 O ATOM 41 CB PRO A 3 -1.445 -3.387 -9.488 1.00 0.00 C ATOM 42 CG PRO A 3 -1.862 -3.747 -10.874 1.00 0.00 C ATOM 43 CD PRO A 3 -3.284 -3.284 -11.009 1.00 0.00 C ATOM 0 HA PRO A 3 -2.787 -4.419 -8.073 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.032 -2.379 -9.450 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.673 -4.063 -9.120 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.222 -3.264 -11.612 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.784 -4.822 -11.039 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.341 -2.262 -11.384 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -3.848 -3.910 -11.701 1.00 0.00 H new ATOM 51 N LYS A 4 -2.758 -2.754 -6.336 1.00 0.00 N ATOM 52 CA LYS A 4 -2.813 -1.798 -5.227 1.00 0.00 C ATOM 53 C LYS A 4 -2.256 -0.431 -5.628 1.00 0.00 C ATOM 54 O LYS A 4 -1.173 -0.337 -6.206 1.00 0.00 O ATOM 55 CB LYS A 4 -2.024 -2.342 -4.032 1.00 0.00 C ATOM 56 CG LYS A 4 -2.748 -3.437 -3.264 1.00 0.00 C ATOM 57 CD LYS A 4 -2.333 -4.821 -3.739 1.00 0.00 C ATOM 58 CE LYS A 4 -0.823 -4.994 -3.711 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.226 -4.453 -2.459 1.00 0.00 N ATOM 0 H LYS A 4 -2.702 -3.729 -6.041 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.860 -1.668 -4.954 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.069 -2.730 -4.386 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.802 -1.520 -3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.535 -3.338 -2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.825 -3.317 -3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.798 -5.578 -3.107 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.699 -4.983 -4.753 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.577 -6.052 -3.803 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.384 -4.488 -4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.676 -4.935 -2.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.057 -3.433 -2.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.879 -4.613 -1.666 1.00 0.00 H new ATOM 73 N LEU A 5 -3.001 0.628 -5.308 1.00 0.00 N ATOM 74 CA LEU A 5 -2.573 1.989 -5.626 1.00 0.00 C ATOM 75 C LEU A 5 -3.591 3.034 -5.158 1.00 0.00 C ATOM 76 O LEU A 5 -4.014 3.883 -5.942 1.00 0.00 O ATOM 77 CB LEU A 5 -2.358 2.130 -7.133 1.00 0.00 C ATOM 78 CG LEU A 5 -3.469 1.532 -7.996 1.00 0.00 C ATOM 79 CD1 LEU A 5 -4.654 2.481 -8.075 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.946 1.211 -9.388 1.00 0.00 C ATOM 0 H LEU A 5 -3.900 0.569 -4.831 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.638 2.169 -5.096 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.259 3.188 -7.375 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.414 1.653 -7.398 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.805 0.605 -7.532 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.434 2.038 -8.694 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.043 2.661 -7.073 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.335 3.426 -8.515 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.750 0.786 -9.990 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.583 2.124 -9.860 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.130 0.492 -9.313 1.00 0.00 H new ATOM 92 N PRO A 6 -4.006 2.993 -3.876 1.00 0.00 N ATOM 93 CA PRO A 6 -4.965 3.918 -3.307 1.00 0.00 C ATOM 94 C PRO A 6 -4.290 4.927 -2.382 1.00 0.00 C ATOM 95 O PRO A 6 -3.062 4.990 -2.315 1.00 0.00 O ATOM 96 CB PRO A 6 -5.834 2.960 -2.499 1.00 0.00 C ATOM 97 CG PRO A 6 -4.892 1.870 -2.056 1.00 0.00 C ATOM 98 CD PRO A 6 -3.604 2.046 -2.840 1.00 0.00 C ATOM 0 HA PRO A 6 -5.496 4.519 -4.045 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.288 3.462 -1.645 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.648 2.559 -3.103 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.703 1.937 -0.985 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.325 0.887 -2.243 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.799 2.438 -2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.251 1.105 -3.262 1.00 0.00 H new ATOM 106 N ASP A 7 -5.090 5.703 -1.657 1.00 0.00 N ATOM 107 CA ASP A 7 -4.546 6.688 -0.728 1.00 0.00 C ATOM 108 C ASP A 7 -5.651 7.470 -0.028 1.00 0.00 C ATOM 109 O ASP A 7 -5.719 7.504 1.199 1.00 0.00 O ATOM 110 CB ASP A 7 -3.603 7.644 -1.455 1.00 0.00 C ATOM 111 CG ASP A 7 -4.236 8.264 -2.686 1.00 0.00 C ATOM 112 OD1 ASP A 7 -4.941 7.539 -3.420 1.00 0.00 O ATOM 113 OD2 ASP A 7 -4.029 9.474 -2.916 1.00 0.00 O ATOM 0 H ASP A 7 -6.109 5.670 -1.694 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.986 6.147 0.034 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.296 8.435 -0.771 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.701 7.107 -1.747 1.00 0.00 H new ATOM 118 N ASP A 8 -6.506 8.108 -0.812 1.00 0.00 N ATOM 119 CA ASP A 8 -7.601 8.899 -0.258 1.00 0.00 C ATOM 120 C ASP A 8 -8.957 8.314 -0.639 1.00 0.00 C ATOM 121 O ASP A 8 -9.793 8.996 -1.233 1.00 0.00 O ATOM 122 CB ASP A 8 -7.505 10.346 -0.740 1.00 0.00 C ATOM 123 CG ASP A 8 -6.550 11.170 0.102 1.00 0.00 C ATOM 124 OD1 ASP A 8 -6.065 10.650 1.128 1.00 0.00 O ATOM 125 OD2 ASP A 8 -6.286 12.334 -0.266 1.00 0.00 O ATOM 0 H ASP A 8 -6.466 8.096 -1.831 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.513 8.874 0.828 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.175 10.360 -1.779 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.495 10.802 -0.714 1.00 0.00 H new ATOM 130 N LYS A 9 -9.172 7.049 -0.293 1.00 0.00 N ATOM 131 CA LYS A 9 -10.427 6.379 -0.602 1.00 0.00 C ATOM 132 C LYS A 9 -10.838 5.438 0.524 1.00 0.00 C ATOM 133 O LYS A 9 -11.927 5.561 1.086 1.00 0.00 O ATOM 134 CB LYS A 9 -10.298 5.601 -1.912 1.00 0.00 C ATOM 135 CG LYS A 9 -9.265 6.181 -2.867 1.00 0.00 C ATOM 136 CD LYS A 9 -9.718 7.514 -3.444 1.00 0.00 C ATOM 137 CE LYS A 9 -9.625 7.527 -4.961 1.00 0.00 C ATOM 138 NZ LYS A 9 -8.223 7.712 -5.421 1.00 0.00 N ATOM 0 H LYS A 9 -8.494 6.469 0.201 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.200 7.140 -0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.032 4.568 -1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.268 5.579 -2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.319 6.314 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.083 5.476 -3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.746 7.712 -3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.104 8.316 -3.034 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.019 6.591 -5.358 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.248 8.329 -5.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.196 7.716 -6.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.856 8.616 -5.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.634 6.933 -5.063 1.00 0.00 H new ATOM 152 N VAL A 10 -9.965 4.491 0.841 1.00 0.00 N ATOM 153 CA VAL A 10 -10.242 3.519 1.891 1.00 0.00 C ATOM 154 C VAL A 10 -8.966 3.026 2.578 1.00 0.00 C ATOM 155 O VAL A 10 -8.990 2.676 3.759 1.00 0.00 O ATOM 156 CB VAL A 10 -11.012 2.313 1.326 1.00 0.00 C ATOM 157 CG1 VAL A 10 -11.039 1.175 2.331 1.00 0.00 C ATOM 158 CG2 VAL A 10 -12.424 2.718 0.932 1.00 0.00 C ATOM 0 H VAL A 10 -9.059 4.375 0.386 1.00 0.00 H new ATOM 0 HA VAL A 10 -10.852 4.031 2.636 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.495 1.964 0.432 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.588 0.332 1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.019 0.866 2.558 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.529 1.509 3.245 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.953 1.852 0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -12.952 3.096 1.808 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.380 3.497 0.171 1.00 0.00 H new ATOM 168 N LEU A 11 -7.856 2.991 1.844 1.00 0.00 N ATOM 169 CA LEU A 11 -6.590 2.534 2.396 1.00 0.00 C ATOM 170 C LEU A 11 -6.798 1.349 3.337 1.00 0.00 C ATOM 171 O LEU A 11 -6.568 1.459 4.540 1.00 0.00 O ATOM 172 CB LEU A 11 -5.894 3.671 3.143 1.00 0.00 C ATOM 173 CG LEU A 11 -6.187 5.081 2.625 1.00 0.00 C ATOM 174 CD1 LEU A 11 -7.632 5.465 2.898 1.00 0.00 C ATOM 175 CD2 LEU A 11 -5.242 6.085 3.267 1.00 0.00 C ATOM 0 H LEU A 11 -7.811 3.275 0.865 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.960 2.211 1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.183 3.622 4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.818 3.504 3.100 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.029 5.091 1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.818 6.471 2.522 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.296 4.761 2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.819 5.439 3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.461 7.084 2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.374 6.069 4.349 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.212 5.823 3.023 1.00 0.00 H new ATOM 187 N ILE A 12 -7.231 0.216 2.785 1.00 0.00 N ATOM 188 CA ILE A 12 -7.460 -0.974 3.594 1.00 0.00 C ATOM 189 C ILE A 12 -6.150 -1.638 3.980 1.00 0.00 C ATOM 190 O ILE A 12 -5.531 -2.324 3.168 1.00 0.00 O ATOM 191 CB ILE A 12 -8.328 -2.026 2.874 1.00 0.00 C ATOM 192 CG1 ILE A 12 -7.960 -2.129 1.397 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.801 -1.712 3.035 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.682 -3.548 0.946 1.00 0.00 C ATOM 0 H ILE A 12 -7.428 0.100 1.791 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.988 -0.624 4.481 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.130 -2.992 3.338 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.772 -1.717 0.798 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.080 -1.515 1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.393 -2.468 2.519 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -10.059 -1.710 4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -10.013 -0.732 2.608 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.427 -3.550 -0.114 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.850 -3.956 1.520 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.569 -4.161 1.106 1.00 0.00 H new ATOM 206 N ARG A 13 -5.744 -1.465 5.231 1.00 0.00 N ATOM 207 CA ARG A 13 -4.522 -2.089 5.710 1.00 0.00 C ATOM 208 C ARG A 13 -4.580 -3.589 5.439 1.00 0.00 C ATOM 209 O ARG A 13 -3.554 -4.269 5.417 1.00 0.00 O ATOM 210 CB ARG A 13 -4.336 -1.830 7.205 1.00 0.00 C ATOM 211 CG ARG A 13 -3.181 -0.894 7.520 1.00 0.00 C ATOM 212 CD ARG A 13 -3.679 0.456 8.013 1.00 0.00 C ATOM 213 NE ARG A 13 -2.858 0.979 9.101 1.00 0.00 N ATOM 214 CZ ARG A 13 -2.779 0.415 10.301 1.00 0.00 C ATOM 215 NH1 ARG A 13 -3.464 -0.690 10.563 1.00 0.00 N ATOM 216 NH2 ARG A 13 -2.016 0.954 11.242 1.00 0.00 N ATOM 0 H ARG A 13 -6.238 -0.904 5.925 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.672 -1.657 5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.256 -1.408 7.610 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.171 -2.781 7.712 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.541 -1.346 8.277 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.570 -0.755 6.628 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.680 1.166 7.186 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.711 0.360 8.351 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.315 1.825 8.930 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.053 -1.108 9.842 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.402 -1.122 11.485 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.488 1.804 11.045 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.957 0.519 12.163 1.00 0.00 H new ATOM 230 N SER A 14 -5.802 -4.087 5.232 1.00 0.00 N ATOM 231 CA SER A 14 -6.041 -5.498 4.953 1.00 0.00 C ATOM 232 C SER A 14 -4.837 -6.155 4.304 1.00 0.00 C ATOM 233 O SER A 14 -4.012 -6.771 4.979 1.00 0.00 O ATOM 234 CB SER A 14 -7.265 -5.654 4.049 1.00 0.00 C ATOM 235 OG SER A 14 -8.462 -5.693 4.809 1.00 0.00 O ATOM 0 H SER A 14 -6.650 -3.521 5.254 1.00 0.00 H new ATOM 0 HA SER A 14 -6.222 -5.996 5.905 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.307 -4.825 3.342 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.173 -6.568 3.463 1.00 0.00 H new ATOM 0 HG SER A 14 -9.229 -5.791 4.207 1.00 0.00 H new ATOM 241 N ARG A 15 -4.740 -6.030 2.991 1.00 0.00 N ATOM 242 CA ARG A 15 -3.629 -6.628 2.265 1.00 0.00 C ATOM 243 C ARG A 15 -3.671 -6.254 0.797 1.00 0.00 C ATOM 244 O ARG A 15 -3.296 -7.043 -0.071 1.00 0.00 O ATOM 245 CB ARG A 15 -3.654 -8.148 2.418 1.00 0.00 C ATOM 246 CG ARG A 15 -5.058 -8.719 2.516 1.00 0.00 C ATOM 247 CD ARG A 15 -5.304 -9.783 1.459 1.00 0.00 C ATOM 248 NE ARG A 15 -4.894 -9.339 0.130 1.00 0.00 N ATOM 249 CZ ARG A 15 -4.800 -10.149 -0.920 1.00 0.00 C ATOM 250 NH1 ARG A 15 -5.083 -11.437 -0.794 1.00 0.00 N ATOM 251 NH2 ARG A 15 -4.421 -9.671 -2.097 1.00 0.00 N ATOM 0 H ARG A 15 -5.409 -5.525 2.410 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.703 -6.241 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.144 -8.600 1.567 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.093 -8.426 3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.209 -9.148 3.507 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.787 -7.916 2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.758 -10.689 1.723 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.363 -10.041 1.444 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.667 -8.353 -0.000 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.374 -11.809 0.110 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.010 -12.056 -1.601 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.201 -8.680 -2.198 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.349 -10.294 -2.901 1.00 0.00 H new ATOM 265 N SER A 16 -4.126 -5.045 0.530 1.00 0.00 N ATOM 266 CA SER A 16 -4.210 -4.564 -0.847 1.00 0.00 C ATOM 267 C SER A 16 -4.429 -3.058 -0.918 1.00 0.00 C ATOM 268 O SER A 16 -5.293 -2.591 -1.658 1.00 0.00 O ATOM 269 CB SER A 16 -5.336 -5.281 -1.593 1.00 0.00 C ATOM 270 OG SER A 16 -5.065 -5.353 -2.982 1.00 0.00 O ATOM 0 H SER A 16 -4.442 -4.380 1.236 1.00 0.00 H new ATOM 0 HA SER A 16 -3.254 -4.785 -1.321 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.459 -6.287 -1.191 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.277 -4.755 -1.430 1.00 0.00 H new ATOM 0 HG SER A 16 -5.800 -5.817 -3.435 1.00 0.00 H new ATOM 276 N ASN A 17 -3.644 -2.299 -0.160 1.00 0.00 N ATOM 277 CA ASN A 17 -3.772 -0.850 -0.164 1.00 0.00 C ATOM 278 C ASN A 17 -2.510 -0.165 0.354 1.00 0.00 C ATOM 279 O ASN A 17 -1.745 -0.734 1.133 1.00 0.00 O ATOM 280 CB ASN A 17 -4.965 -0.435 0.687 1.00 0.00 C ATOM 281 CG ASN A 17 -6.141 0.045 -0.148 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.475 1.228 -0.152 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.783 -0.877 -0.855 1.00 0.00 N ATOM 0 H ASN A 17 -2.919 -2.661 0.459 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.923 -0.535 -1.197 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.280 -1.279 1.300 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.661 0.359 1.370 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.585 -0.614 -1.428 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.475 -1.849 -0.825 1.00 0.00 H new ATOM 290 N CYS A 18 -2.321 1.075 -0.082 1.00 0.00 N ATOM 291 CA CYS A 18 -1.183 1.893 0.318 1.00 0.00 C ATOM 292 C CYS A 18 -1.673 3.281 0.716 1.00 0.00 C ATOM 293 O CYS A 18 -2.567 3.834 0.075 1.00 0.00 O ATOM 294 CB CYS A 18 -0.171 2.014 -0.835 1.00 0.00 C ATOM 295 SG CYS A 18 -0.449 0.844 -2.206 1.00 0.00 S ATOM 0 H CYS A 18 -2.957 1.544 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.689 1.418 1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.206 3.030 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.833 1.859 -0.439 1.00 0.00 H new ATOM 300 N PRO A 19 -1.090 3.875 1.766 1.00 0.00 N ATOM 301 CA PRO A 19 -1.468 5.208 2.223 1.00 0.00 C ATOM 302 C PRO A 19 -0.856 6.283 1.341 1.00 0.00 C ATOM 303 O PRO A 19 0.278 6.139 0.895 1.00 0.00 O ATOM 304 CB PRO A 19 -0.886 5.274 3.630 1.00 0.00 C ATOM 305 CG PRO A 19 0.306 4.384 3.583 1.00 0.00 C ATOM 306 CD PRO A 19 -0.006 3.304 2.576 1.00 0.00 C ATOM 0 HA PRO A 19 -2.545 5.376 2.193 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.609 6.294 3.898 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.606 4.934 4.374 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.196 4.942 3.291 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.508 3.953 4.564 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.865 3.064 1.965 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.317 2.381 3.065 1.00 0.00 H new ATOM 314 N LYS A 20 -1.611 7.348 1.090 1.00 0.00 N ATOM 315 CA LYS A 20 -1.148 8.450 0.246 1.00 0.00 C ATOM 316 C LYS A 20 0.371 8.580 0.283 1.00 0.00 C ATOM 317 O LYS A 20 0.982 8.552 1.352 1.00 0.00 O ATOM 318 CB LYS A 20 -1.775 9.753 0.724 1.00 0.00 C ATOM 319 CG LYS A 20 -1.409 10.078 2.157 1.00 0.00 C ATOM 320 CD LYS A 20 -2.082 11.355 2.631 1.00 0.00 C ATOM 321 CE LYS A 20 -1.183 12.564 2.432 1.00 0.00 C ATOM 322 NZ LYS A 20 -0.309 12.803 3.613 1.00 0.00 N ATOM 0 H LYS A 20 -2.553 7.474 1.461 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.449 8.239 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.452 10.568 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.859 9.685 0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.701 9.251 2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.327 10.183 2.242 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.015 11.500 2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.340 11.262 3.686 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.565 12.416 1.546 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.796 13.447 2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.289 13.636 3.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.899 12.970 4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.294 11.971 3.773 1.00 0.00 H new ATOM 336 N GLY A 21 0.975 8.709 -0.894 1.00 0.00 N ATOM 337 CA GLY A 21 2.420 8.825 -0.977 1.00 0.00 C ATOM 338 C GLY A 21 3.101 7.714 -0.213 1.00 0.00 C ATOM 339 O GLY A 21 3.409 7.866 0.969 1.00 0.00 O ATOM 0 H GLY A 21 0.490 8.735 -1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.731 8.795 -2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.734 9.790 -0.578 1.00 0.00 H new ATOM 343 N LYS A 22 3.304 6.578 -0.872 1.00 0.00 N ATOM 344 CA LYS A 22 3.909 5.441 -0.225 1.00 0.00 C ATOM 345 C LYS A 22 4.655 4.561 -1.214 1.00 0.00 C ATOM 346 O LYS A 22 4.911 4.957 -2.351 1.00 0.00 O ATOM 347 CB LYS A 22 2.829 4.636 0.489 1.00 0.00 C ATOM 348 CG LYS A 22 1.857 3.915 -0.435 1.00 0.00 C ATOM 349 CD LYS A 22 1.642 4.619 -1.773 1.00 0.00 C ATOM 350 CE LYS A 22 0.803 5.882 -1.633 1.00 0.00 C ATOM 351 NZ LYS A 22 -0.606 5.569 -1.297 1.00 0.00 N ATOM 0 H LYS A 22 3.056 6.430 -1.850 1.00 0.00 H new ATOM 0 HA LYS A 22 4.639 5.805 0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.310 3.900 1.134 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.264 5.306 1.137 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.227 2.907 -0.621 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.897 3.814 0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.609 4.874 -2.206 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.152 3.935 -2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.229 6.518 -0.857 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.838 6.447 -2.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.165 6.446 -1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.995 4.914 -2.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.649 5.127 -0.357 1.00 0.00 H new ATOM 365 N VAL A 23 5.003 3.365 -0.766 1.00 0.00 N ATOM 366 CA VAL A 23 5.723 2.416 -1.598 1.00 0.00 C ATOM 367 C VAL A 23 5.634 1.008 -1.028 1.00 0.00 C ATOM 368 O VAL A 23 6.004 0.771 0.119 1.00 0.00 O ATOM 369 CB VAL A 23 7.204 2.799 -1.751 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.557 2.940 -3.219 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.524 4.081 -0.998 1.00 0.00 C ATOM 0 H VAL A 23 4.797 3.028 0.174 1.00 0.00 H new ATOM 0 HA VAL A 23 5.249 2.443 -2.579 1.00 0.00 H new ATOM 0 HB VAL A 23 7.808 2.002 -1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.608 3.211 -3.316 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.378 1.993 -3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.939 3.717 -3.669 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.579 4.325 -1.126 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.914 4.895 -1.389 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.309 3.944 0.062 1.00 0.00 H new ATOM 381 N TRP A 24 5.145 0.075 -1.826 1.00 0.00 N ATOM 382 CA TRP A 24 5.012 -1.296 -1.382 1.00 0.00 C ATOM 383 C TRP A 24 6.363 -1.956 -1.200 1.00 0.00 C ATOM 384 O TRP A 24 7.395 -1.450 -1.639 1.00 0.00 O ATOM 385 CB TRP A 24 4.159 -2.070 -2.376 1.00 0.00 C ATOM 386 CG TRP A 24 4.339 -3.563 -2.376 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.238 -4.289 -3.103 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.575 -4.510 -1.634 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.060 -5.633 -2.872 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.046 -5.793 -1.970 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.538 -4.395 -0.721 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.506 -6.950 -1.421 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.008 -5.544 -0.170 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.489 -6.805 -0.523 1.00 0.00 C ATOM 0 H TRP A 24 4.835 0.244 -2.783 1.00 0.00 H new ATOM 0 HA TRP A 24 4.522 -1.299 -0.409 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.111 -1.850 -2.174 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.375 -1.698 -3.377 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.982 -3.869 -3.764 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.596 -6.386 -3.303 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.152 -3.424 -0.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.877 -7.927 -1.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.205 -5.465 0.548 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.048 -7.684 -0.077 1.00 0.00 H new ATOM 405 N ASN A 25 6.329 -3.088 -0.534 1.00 0.00 N ATOM 406 CA ASN A 25 7.526 -3.859 -0.250 1.00 0.00 C ATOM 407 C ASN A 25 7.210 -5.345 -0.296 1.00 0.00 C ATOM 408 O ASN A 25 6.097 -5.732 -0.615 1.00 0.00 O ATOM 409 CB ASN A 25 8.091 -3.485 1.121 1.00 0.00 C ATOM 410 CG ASN A 25 9.582 -3.741 1.219 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.370 -3.187 0.453 1.00 0.00 O ATOM 412 ND2 ASN A 25 9.978 -4.589 2.162 1.00 0.00 N ATOM 0 H ASN A 25 5.471 -3.504 -0.172 1.00 0.00 H new ATOM 0 HA ASN A 25 8.275 -3.631 -1.008 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.892 -2.432 1.318 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.575 -4.057 1.892 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.969 -4.803 2.272 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.291 -5.026 2.776 1.00 0.00 H new ATOM 419 N GLY A 26 8.191 -6.165 0.014 1.00 0.00 N ATOM 420 CA GLY A 26 7.995 -7.600 -0.013 1.00 0.00 C ATOM 421 C GLY A 26 6.573 -8.050 0.301 1.00 0.00 C ATOM 422 O GLY A 26 6.112 -9.044 -0.259 1.00 0.00 O ATOM 0 H GLY A 26 9.127 -5.866 0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.271 -7.973 -0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.675 -8.060 0.704 1.00 0.00 H new ATOM 426 N PHE A 27 5.869 -7.347 1.195 1.00 0.00 N ATOM 427 CA PHE A 27 4.511 -7.745 1.539 1.00 0.00 C ATOM 428 C PHE A 27 3.735 -6.628 2.234 1.00 0.00 C ATOM 429 O PHE A 27 3.033 -6.886 3.211 1.00 0.00 O ATOM 430 CB PHE A 27 4.545 -8.981 2.440 1.00 0.00 C ATOM 431 CG PHE A 27 4.049 -10.233 1.770 1.00 0.00 C ATOM 432 CD1 PHE A 27 2.693 -10.434 1.570 1.00 0.00 C ATOM 433 CD2 PHE A 27 4.938 -11.208 1.345 1.00 0.00 C ATOM 434 CE1 PHE A 27 2.232 -11.585 0.959 1.00 0.00 C ATOM 435 CE2 PHE A 27 4.482 -12.361 0.734 1.00 0.00 C ATOM 436 CZ PHE A 27 3.127 -12.550 0.541 1.00 0.00 C ATOM 0 H PHE A 27 6.212 -6.518 1.681 1.00 0.00 H new ATOM 0 HA PHE A 27 3.995 -7.972 0.606 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.568 -9.143 2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.940 -8.790 3.326 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.988 -9.683 1.895 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.998 -11.065 1.493 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.172 -11.730 0.809 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.184 -13.114 0.408 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.769 -13.450 0.064 1.00 0.00 H new ATOM 446 N ASP A 28 3.852 -5.394 1.745 1.00 0.00 N ATOM 447 CA ASP A 28 3.135 -4.271 2.369 1.00 0.00 C ATOM 448 C ASP A 28 3.213 -2.999 1.541 1.00 0.00 C ATOM 449 O ASP A 28 4.266 -2.663 1.014 1.00 0.00 O ATOM 450 CB ASP A 28 3.706 -3.975 3.746 1.00 0.00 C ATOM 451 CG ASP A 28 3.200 -4.923 4.816 1.00 0.00 C ATOM 452 OD1 ASP A 28 1.967 -5.092 4.925 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.036 -5.497 5.546 1.00 0.00 O ATOM 0 H ASP A 28 4.422 -5.144 0.937 1.00 0.00 H new ATOM 0 HA ASP A 28 2.091 -4.577 2.441 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.794 -4.033 3.702 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.453 -2.952 4.026 1.00 0.00 H new ATOM 458 N CYS A 29 2.091 -2.290 1.447 1.00 0.00 N ATOM 459 CA CYS A 29 2.020 -1.041 0.693 1.00 0.00 C ATOM 460 C CYS A 29 2.111 0.153 1.632 1.00 0.00 C ATOM 461 O CYS A 29 1.109 0.557 2.217 1.00 0.00 O ATOM 462 CB CYS A 29 0.710 -0.968 -0.081 1.00 0.00 C ATOM 463 SG CYS A 29 0.901 -0.630 -1.860 1.00 0.00 S ATOM 0 H CYS A 29 1.212 -2.562 1.887 1.00 0.00 H new ATOM 0 HA CYS A 29 2.858 -1.016 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.177 -1.911 0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.086 -0.190 0.359 1.00 0.00 H new ATOM 468 N LYS A 30 3.306 0.710 1.790 1.00 0.00 N ATOM 469 CA LYS A 30 3.480 1.844 2.686 1.00 0.00 C ATOM 470 C LYS A 30 4.775 2.612 2.428 1.00 0.00 C ATOM 471 O LYS A 30 5.779 2.043 2.008 1.00 0.00 O ATOM 472 CB LYS A 30 3.444 1.357 4.126 1.00 0.00 C ATOM 473 CG LYS A 30 2.237 1.869 4.886 1.00 0.00 C ATOM 474 CD LYS A 30 1.152 0.814 5.076 1.00 0.00 C ATOM 475 CE LYS A 30 1.728 -0.567 5.344 1.00 0.00 C ATOM 476 NZ LYS A 30 0.782 -1.420 6.116 1.00 0.00 N ATOM 0 H LYS A 30 4.155 0.401 1.317 1.00 0.00 H new ATOM 0 HA LYS A 30 2.661 2.538 2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.440 0.267 4.137 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.352 1.677 4.636 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.558 2.230 5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.816 2.722 4.353 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.509 1.104 5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.525 0.777 4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.965 -1.052 4.397 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.663 -0.470 5.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.210 -2.354 6.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.575 -0.969 7.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.101 -1.533 5.578 1.00 0.00 H new ATOM 490 N SER A 31 4.739 3.914 2.701 1.00 0.00 N ATOM 491 CA SER A 31 5.901 4.777 2.515 1.00 0.00 C ATOM 492 C SER A 31 7.184 4.071 2.945 1.00 0.00 C ATOM 493 O SER A 31 7.140 3.071 3.660 1.00 0.00 O ATOM 494 CB SER A 31 5.720 6.072 3.311 1.00 0.00 C ATOM 495 OG SER A 31 4.382 6.532 3.231 1.00 0.00 O ATOM 0 H SER A 31 3.912 4.396 3.054 1.00 0.00 H new ATOM 0 HA SER A 31 5.985 5.014 1.455 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.989 5.903 4.354 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.395 6.837 2.927 1.00 0.00 H new ATOM 0 HG SER A 31 4.238 6.971 2.367 1.00 0.00 H new ATOM 501 N PRO A 32 8.351 4.587 2.515 1.00 0.00 N ATOM 502 CA PRO A 32 9.643 3.994 2.865 1.00 0.00 C ATOM 503 C PRO A 32 9.995 4.217 4.323 1.00 0.00 C ATOM 504 O PRO A 32 10.734 3.436 4.923 1.00 0.00 O ATOM 505 CB PRO A 32 10.631 4.713 1.948 1.00 0.00 C ATOM 506 CG PRO A 32 9.988 6.023 1.644 1.00 0.00 C ATOM 507 CD PRO A 32 8.501 5.781 1.663 1.00 0.00 C ATOM 0 HA PRO A 32 9.647 2.912 2.736 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.596 4.850 2.437 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.813 4.142 1.038 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.269 6.774 2.382 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.308 6.397 0.671 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.962 6.635 2.072 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.111 5.609 0.660 1.00 0.00 H new ATOM 515 N PHE A 33 9.446 5.277 4.895 1.00 0.00 N ATOM 516 CA PHE A 33 9.690 5.586 6.292 1.00 0.00 C ATOM 517 C PHE A 33 9.546 4.324 7.130 1.00 0.00 C ATOM 518 O PHE A 33 10.192 4.173 8.168 1.00 0.00 O ATOM 519 CB PHE A 33 8.704 6.643 6.787 1.00 0.00 C ATOM 520 CG PHE A 33 8.280 7.626 5.732 1.00 0.00 C ATOM 521 CD1 PHE A 33 9.222 8.299 4.971 1.00 0.00 C ATOM 522 CD2 PHE A 33 6.937 7.874 5.502 1.00 0.00 C ATOM 523 CE1 PHE A 33 8.831 9.201 3.999 1.00 0.00 C ATOM 524 CE2 PHE A 33 6.539 8.774 4.532 1.00 0.00 C ATOM 525 CZ PHE A 33 7.488 9.439 3.780 1.00 0.00 C ATOM 0 H PHE A 33 8.831 5.934 4.415 1.00 0.00 H new ATOM 0 HA PHE A 33 10.703 5.977 6.390 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.819 6.143 7.180 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.157 7.188 7.615 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.273 8.117 5.139 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.191 7.357 6.088 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.575 9.719 3.412 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.488 8.957 4.362 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.180 10.144 3.022 1.00 0.00 H new ATOM 535 N ALA A 34 8.688 3.416 6.669 1.00 0.00 N ATOM 536 CA ALA A 34 8.447 2.163 7.374 1.00 0.00 C ATOM 537 C ALA A 34 8.931 0.966 6.566 1.00 0.00 C ATOM 538 O ALA A 34 8.228 -0.036 6.440 1.00 0.00 O ATOM 539 CB ALA A 34 6.969 2.019 7.692 1.00 0.00 C ATOM 0 H ALA A 34 8.149 3.526 5.810 1.00 0.00 H new ATOM 0 HA ALA A 34 9.014 2.187 8.305 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.800 1.080 8.219 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.649 2.850 8.321 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.395 2.024 6.765 1.00 0.00 H new ATOM 545 N PHE A 35 10.139 1.076 6.025 1.00 0.00 N ATOM 546 CA PHE A 35 10.725 0.002 5.229 1.00 0.00 C ATOM 547 C PHE A 35 12.210 0.248 4.998 1.00 0.00 C ATOM 548 O PHE A 35 13.013 -0.684 4.995 1.00 0.00 O ATOM 549 CB PHE A 35 10.006 -0.125 3.883 1.00 0.00 C ATOM 550 CG PHE A 35 8.619 -0.684 3.992 1.00 0.00 C ATOM 551 CD1 PHE A 35 8.404 -1.944 4.527 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.527 0.054 3.564 1.00 0.00 C ATOM 553 CE1 PHE A 35 7.126 -2.457 4.631 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.248 -0.455 3.665 1.00 0.00 C ATOM 555 CZ PHE A 35 6.046 -1.712 4.200 1.00 0.00 C ATOM 0 H PHE A 35 10.733 1.899 6.123 1.00 0.00 H new ATOM 0 HA PHE A 35 10.606 -0.929 5.784 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.957 0.857 3.413 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.595 -0.764 3.225 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.245 -2.531 4.866 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.678 1.039 3.147 1.00 0.00 H new ATOM 0 HE1 PHE A 35 6.971 -3.441 5.049 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.406 0.130 3.326 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.046 -2.111 4.281 1.00 0.00 H new ATOM 565 N SER A 36 12.568 1.513 4.804 1.00 0.00 N ATOM 566 CA SER A 36 13.958 1.885 4.571 1.00 0.00 C ATOM 567 C SER A 36 14.420 1.419 3.194 1.00 0.00 C ATOM 568 O SER A 36 13.832 1.869 2.189 1.00 0.00 O ATOM 569 CB SER A 36 14.855 1.282 5.653 1.00 0.00 C ATOM 570 OG SER A 36 16.046 2.034 5.807 1.00 0.00 O ATOM 571 OXT SER A 36 15.367 0.607 3.132 1.00 0.00 O ATOM 0 H SER A 36 11.915 2.297 4.804 1.00 0.00 H new ATOM 0 HA SER A 36 14.031 2.972 4.611 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.316 1.250 6.600 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.102 0.253 5.393 1.00 0.00 H new ATOM 0 HG SER A 36 16.601 1.628 6.506 1.00 0.00 H new TER 577 SER A 36