USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 279 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 22 ASN : amide:sc= -0.807 X(o=2.2,f=1.9) USER MOD Set 1.2: A 25 THR OG1 : rot -75:sc= 2.03 USER MOD Set 1.3: A 27 THR OG1 : rot 99:sc= 1.02 USER MOD Set 2.1: A 15 ASN : amide:sc= -3.34! C(o=-3.6!,f=-9.5!) USER MOD Set 2.2: A 17 LYS NZ :NH3+ 156:sc= -0.281 (180deg=-1.4) USER MOD Single : A 1 SER N :NH3+ -107:sc= 0.104 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -66:sc= -0.555 USER MOD Single : A 14 HIS : no HD1:sc= -0.0294 X(o=-0.029,f=-0.029) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00862 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.341 USER MOD Single : A 23 HIS : no HE2:sc= -0.841 K(o=-0.84,f=-3!) USER MOD Single : A 24 ASN : amide:sc= -1.86! X(o=-1.9!,f=-1.4) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.00881 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0279 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -147:sc= -0.388 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 8.563 11.122 -8.612 1.00 5.36 N ATOM 2 CA SER A 1 8.900 9.679 -8.736 1.00 4.79 C ATOM 3 C SER A 1 9.328 9.096 -7.393 1.00 4.03 C ATOM 4 O SER A 1 9.441 9.818 -6.400 1.00 4.41 O ATOM 5 CB SER A 1 10.026 9.528 -9.759 1.00 5.41 C ATOM 6 OG SER A 1 11.258 9.996 -9.237 1.00 5.97 O ATOM 0 H1 SER A 1 7.532 11.245 -8.676 1.00 5.36 H new ATOM 0 H2 SER A 1 8.898 11.479 -7.694 1.00 5.36 H new ATOM 0 H3 SER A 1 9.023 11.653 -9.379 1.00 5.36 H new ATOM 0 HA SER A 1 8.017 9.132 -9.065 1.00 4.79 H new ATOM 0 HB2 SER A 1 10.123 8.481 -10.045 1.00 5.41 H new ATOM 0 HB3 SER A 1 9.777 10.083 -10.663 1.00 5.41 H new ATOM 0 HG SER A 1 11.961 9.886 -9.911 1.00 5.97 H new ATOM 14 N MET A 2 9.559 7.784 -7.371 1.00 3.36 N ATOM 15 CA MET A 2 9.977 7.088 -6.154 1.00 2.96 C ATOM 16 C MET A 2 8.929 7.223 -5.052 1.00 1.79 C ATOM 17 O MET A 2 7.926 7.918 -5.216 1.00 1.91 O ATOM 18 CB MET A 2 11.323 7.630 -5.664 1.00 3.67 C ATOM 19 CG MET A 2 12.520 7.036 -6.388 1.00 4.65 C ATOM 20 SD MET A 2 12.781 5.298 -5.989 1.00 5.71 S ATOM 21 CE MET A 2 14.495 5.094 -6.466 1.00 6.63 C ATOM 0 H MET A 2 9.463 7.179 -8.186 1.00 3.36 H new ATOM 0 HA MET A 2 10.084 6.031 -6.396 1.00 2.96 H new ATOM 0 HB2 MET A 2 11.335 8.713 -5.787 1.00 3.67 H new ATOM 0 HB3 MET A 2 11.419 7.430 -4.597 1.00 3.67 H new ATOM 0 HG2 MET A 2 12.377 7.140 -7.464 1.00 4.65 H new ATOM 0 HG3 MET A 2 13.414 7.603 -6.129 1.00 4.65 H new ATOM 0 HE1 MET A 2 14.805 4.066 -6.278 1.00 6.63 H new ATOM 0 HE2 MET A 2 14.607 5.319 -7.527 1.00 6.63 H new ATOM 0 HE3 MET A 2 15.118 5.773 -5.884 1.00 6.63 H new ATOM 31 N GLY A 3 9.165 6.545 -3.932 1.00 1.28 N ATOM 32 CA GLY A 3 8.232 6.603 -2.821 1.00 0.21 C ATOM 33 C GLY A 3 8.178 5.306 -2.036 1.00 0.18 C ATOM 34 O GLY A 3 9.118 4.970 -1.316 1.00 0.21 O ATOM 0 H GLY A 3 9.984 5.958 -3.774 1.00 1.28 H new ATOM 0 HA2 GLY A 3 8.518 7.416 -2.153 1.00 0.21 H new ATOM 0 HA3 GLY A 3 7.237 6.836 -3.199 1.00 0.21 H new ATOM 38 N LEU A 4 7.069 4.585 -2.168 1.00 0.16 N ATOM 39 CA LEU A 4 6.887 3.319 -1.471 1.00 0.14 C ATOM 40 C LEU A 4 7.893 2.281 -1.963 1.00 0.14 C ATOM 41 O LEU A 4 8.369 2.365 -3.096 1.00 0.17 O ATOM 42 CB LEU A 4 5.465 2.799 -1.696 1.00 0.17 C ATOM 43 CG LEU A 4 4.395 3.871 -1.912 1.00 0.19 C ATOM 44 CD1 LEU A 4 3.342 3.368 -2.887 1.00 0.28 C ATOM 45 CD2 LEU A 4 3.757 4.268 -0.591 1.00 0.23 C ATOM 0 H LEU A 4 6.280 4.859 -2.754 1.00 0.16 H new ATOM 0 HA LEU A 4 7.050 3.488 -0.407 1.00 0.14 H new ATOM 0 HB2 LEU A 4 5.472 2.138 -2.563 1.00 0.17 H new ATOM 0 HB3 LEU A 4 5.179 2.193 -0.836 1.00 0.17 H new ATOM 0 HG LEU A 4 4.869 4.756 -2.336 1.00 0.19 H new ATOM 0 HD11 LEU A 4 2.585 4.138 -3.034 1.00 0.28 H new ATOM 0 HD12 LEU A 4 3.812 3.135 -3.842 1.00 0.28 H new ATOM 0 HD13 LEU A 4 2.873 2.470 -2.485 1.00 0.28 H new ATOM 0 HD21 LEU A 4 2.999 5.031 -0.768 1.00 0.23 H new ATOM 0 HD22 LEU A 4 3.292 3.394 -0.134 1.00 0.23 H new ATOM 0 HD23 LEU A 4 4.521 4.664 0.078 1.00 0.23 H new ATOM 57 N PRO A 5 8.216 1.272 -1.129 1.00 0.15 N ATOM 58 CA PRO A 5 9.161 0.212 -1.500 1.00 0.19 C ATOM 59 C PRO A 5 8.850 -0.394 -2.872 1.00 0.18 C ATOM 60 O PRO A 5 7.756 -0.205 -3.406 1.00 0.16 O ATOM 61 CB PRO A 5 8.971 -0.827 -0.395 1.00 0.22 C ATOM 62 CG PRO A 5 8.534 -0.038 0.787 1.00 0.21 C ATOM 63 CD PRO A 5 7.700 1.090 0.245 1.00 0.16 C ATOM 0 HA PRO A 5 10.182 0.583 -1.584 1.00 0.19 H new ATOM 0 HB2 PRO A 5 8.225 -1.571 -0.674 1.00 0.22 H new ATOM 0 HB3 PRO A 5 9.897 -1.365 -0.193 1.00 0.22 H new ATOM 0 HG2 PRO A 5 7.957 -0.654 1.476 1.00 0.21 H new ATOM 0 HG3 PRO A 5 9.392 0.342 1.342 1.00 0.21 H new ATOM 0 HD2 PRO A 5 6.639 0.841 0.245 1.00 0.16 H new ATOM 0 HD3 PRO A 5 7.815 1.996 0.840 1.00 0.16 H new ATOM 71 N PRO A 6 9.808 -1.136 -3.464 1.00 0.24 N ATOM 72 CA PRO A 6 9.634 -1.746 -4.791 1.00 0.27 C ATOM 73 C PRO A 6 8.485 -2.754 -4.844 1.00 0.25 C ATOM 74 O PRO A 6 8.209 -3.329 -5.896 1.00 0.41 O ATOM 75 CB PRO A 6 10.971 -2.451 -5.048 1.00 0.38 C ATOM 76 CG PRO A 6 11.601 -2.596 -3.705 1.00 0.38 C ATOM 77 CD PRO A 6 11.146 -1.407 -2.910 1.00 0.29 C ATOM 0 HA PRO A 6 9.379 -0.994 -5.538 1.00 0.27 H new ATOM 0 HB2 PRO A 6 10.820 -3.422 -5.519 1.00 0.38 H new ATOM 0 HB3 PRO A 6 11.602 -1.867 -5.718 1.00 0.38 H new ATOM 0 HG2 PRO A 6 11.294 -3.526 -3.227 1.00 0.38 H new ATOM 0 HG3 PRO A 6 12.688 -2.621 -3.783 1.00 0.38 H new ATOM 0 HD2 PRO A 6 11.105 -1.626 -1.843 1.00 0.29 H new ATOM 0 HD3 PRO A 6 11.816 -0.556 -3.036 1.00 0.29 H new ATOM 85 N GLY A 7 7.816 -2.961 -3.713 1.00 0.31 N ATOM 86 CA GLY A 7 6.711 -3.903 -3.672 1.00 0.29 C ATOM 87 C GLY A 7 5.431 -3.286 -3.140 1.00 0.44 C ATOM 88 O GLY A 7 4.366 -3.898 -3.210 1.00 1.03 O ATOM 0 H GLY A 7 8.018 -2.496 -2.828 1.00 0.31 H new ATOM 0 HA2 GLY A 7 6.533 -4.290 -4.675 1.00 0.29 H new ATOM 0 HA3 GLY A 7 6.987 -4.752 -3.047 1.00 0.29 H new ATOM 92 N TRP A 8 5.533 -2.072 -2.611 1.00 0.14 N ATOM 93 CA TRP A 8 4.377 -1.380 -2.051 1.00 0.09 C ATOM 94 C TRP A 8 3.791 -0.386 -3.050 1.00 0.10 C ATOM 95 O TRP A 8 4.483 0.518 -3.519 1.00 0.18 O ATOM 96 CB TRP A 8 4.779 -0.657 -0.763 1.00 0.13 C ATOM 97 CG TRP A 8 4.825 -1.556 0.431 1.00 0.11 C ATOM 98 CD1 TRP A 8 5.936 -2.100 1.006 1.00 0.11 C ATOM 99 CD2 TRP A 8 3.711 -2.010 1.206 1.00 0.13 C ATOM 100 NE1 TRP A 8 5.583 -2.859 2.090 1.00 0.11 N ATOM 101 CE2 TRP A 8 4.223 -2.813 2.241 1.00 0.11 C ATOM 102 CE3 TRP A 8 2.331 -1.794 1.137 1.00 0.17 C ATOM 103 CZ2 TRP A 8 3.399 -3.424 3.183 1.00 0.13 C ATOM 104 CZ3 TRP A 8 1.517 -2.397 2.075 1.00 0.19 C ATOM 105 CH2 TRP A 8 2.053 -3.201 3.086 1.00 0.16 C ATOM 0 H TRP A 8 6.405 -1.546 -2.558 1.00 0.14 H new ATOM 0 HA TRP A 8 3.611 -2.122 -1.826 1.00 0.09 H new ATOM 0 HB2 TRP A 8 5.758 -0.199 -0.902 1.00 0.13 H new ATOM 0 HB3 TRP A 8 4.073 0.152 -0.573 1.00 0.13 H new ATOM 0 HD1 TRP A 8 6.947 -1.953 0.657 1.00 0.11 H new ATOM 0 HE1 TRP A 8 6.229 -3.375 2.688 1.00 0.11 H new ATOM 0 HE3 TRP A 8 1.910 -1.167 0.365 1.00 0.17 H new ATOM 0 HZ2 TRP A 8 3.808 -4.051 3.962 1.00 0.13 H new ATOM 0 HZ3 TRP A 8 0.449 -2.245 2.027 1.00 0.19 H new ATOM 0 HH2 TRP A 8 1.389 -3.656 3.806 1.00 0.16 H new ATOM 116 N ASP A 9 2.510 -0.560 -3.372 1.00 0.15 N ATOM 117 CA ASP A 9 1.826 0.329 -4.310 1.00 0.16 C ATOM 118 C ASP A 9 0.530 0.861 -3.704 1.00 0.13 C ATOM 119 O ASP A 9 -0.042 0.242 -2.811 1.00 0.19 O ATOM 120 CB ASP A 9 1.530 -0.406 -5.619 1.00 0.18 C ATOM 121 CG ASP A 9 2.658 -0.275 -6.623 1.00 1.44 C ATOM 122 OD1 ASP A 9 3.834 -0.308 -6.204 1.00 2.10 O ATOM 123 OD2 ASP A 9 2.365 -0.140 -7.830 1.00 1.90 O ATOM 0 H ASP A 9 1.925 -1.307 -2.998 1.00 0.15 H new ATOM 0 HA ASP A 9 2.482 1.174 -4.519 1.00 0.16 H new ATOM 0 HB2 ASP A 9 1.355 -1.461 -5.409 1.00 0.18 H new ATOM 0 HB3 ASP A 9 0.612 -0.011 -6.054 1.00 0.18 H new ATOM 128 N GLU A 10 0.074 2.014 -4.190 1.00 0.16 N ATOM 129 CA GLU A 10 -1.147 2.632 -3.672 1.00 0.14 C ATOM 130 C GLU A 10 -2.309 2.485 -4.647 1.00 0.13 C ATOM 131 O GLU A 10 -2.138 2.618 -5.859 1.00 0.19 O ATOM 132 CB GLU A 10 -0.921 4.118 -3.373 1.00 0.21 C ATOM 133 CG GLU A 10 0.357 4.684 -3.972 1.00 0.63 C ATOM 134 CD GLU A 10 0.802 5.965 -3.295 1.00 1.07 C ATOM 135 OE1 GLU A 10 -0.073 6.719 -2.817 1.00 1.53 O ATOM 136 OE2 GLU A 10 2.024 6.217 -3.245 1.00 1.87 O ATOM 0 H GLU A 10 0.528 2.538 -4.938 1.00 0.16 H new ATOM 0 HA GLU A 10 -1.401 2.111 -2.749 1.00 0.14 H new ATOM 0 HB2 GLU A 10 -1.770 4.687 -3.751 1.00 0.21 H new ATOM 0 HB3 GLU A 10 -0.898 4.261 -2.293 1.00 0.21 H new ATOM 0 HG2 GLU A 10 1.151 3.941 -3.893 1.00 0.63 H new ATOM 0 HG3 GLU A 10 0.203 4.874 -5.034 1.00 0.63 H new ATOM 143 N TYR A 11 -3.499 2.250 -4.100 1.00 0.15 N ATOM 144 CA TYR A 11 -4.708 2.122 -4.904 1.00 0.23 C ATOM 145 C TYR A 11 -5.945 2.343 -4.049 1.00 0.22 C ATOM 146 O TYR A 11 -5.957 2.028 -2.861 1.00 0.22 O ATOM 147 CB TYR A 11 -4.770 0.749 -5.573 1.00 0.32 C ATOM 148 CG TYR A 11 -4.426 0.777 -7.046 1.00 0.46 C ATOM 149 CD1 TYR A 11 -5.281 1.367 -7.967 1.00 0.61 C ATOM 150 CD2 TYR A 11 -3.244 0.216 -7.514 1.00 0.53 C ATOM 151 CE1 TYR A 11 -4.971 1.397 -9.313 1.00 0.77 C ATOM 152 CE2 TYR A 11 -2.926 0.241 -8.859 1.00 0.69 C ATOM 153 CZ TYR A 11 -3.793 0.832 -9.753 1.00 0.79 C ATOM 154 OH TYR A 11 -3.480 0.859 -11.094 1.00 0.97 O ATOM 0 H TYR A 11 -3.650 2.144 -3.097 1.00 0.15 H new ATOM 0 HA TYR A 11 -4.679 2.886 -5.681 1.00 0.23 H new ATOM 0 HB2 TYR A 11 -4.085 0.073 -5.061 1.00 0.32 H new ATOM 0 HB3 TYR A 11 -5.773 0.339 -5.450 1.00 0.32 H new ATOM 0 HD1 TYR A 11 -6.205 1.810 -7.625 1.00 0.61 H new ATOM 0 HD2 TYR A 11 -2.563 -0.247 -6.816 1.00 0.53 H new ATOM 0 HE1 TYR A 11 -5.647 1.860 -10.016 1.00 0.77 H new ATOM 0 HE2 TYR A 11 -2.004 -0.200 -9.207 1.00 0.69 H new ATOM 0 HH TYR A 11 -2.616 0.420 -11.237 1.00 0.97 H new ATOM 164 N LYS A 12 -6.980 2.906 -4.658 1.00 0.25 N ATOM 165 CA LYS A 12 -8.217 3.198 -3.953 1.00 0.28 C ATOM 166 C LYS A 12 -9.249 2.100 -4.176 1.00 0.35 C ATOM 167 O LYS A 12 -9.689 1.868 -5.303 1.00 0.43 O ATOM 168 CB LYS A 12 -8.759 4.542 -4.408 1.00 0.35 C ATOM 169 CG LYS A 12 -7.974 5.692 -3.858 1.00 0.42 C ATOM 170 CD LYS A 12 -8.863 6.835 -3.432 1.00 0.43 C ATOM 171 CE LYS A 12 -8.493 8.067 -4.212 1.00 0.48 C ATOM 172 NZ LYS A 12 -7.995 9.161 -3.332 1.00 1.44 N ATOM 0 H LYS A 12 -6.985 3.170 -5.643 1.00 0.25 H new ATOM 0 HA LYS A 12 -8.007 3.240 -2.884 1.00 0.28 H new ATOM 0 HB2 LYS A 12 -8.747 4.585 -5.497 1.00 0.35 H new ATOM 0 HB3 LYS A 12 -9.800 4.635 -4.097 1.00 0.35 H new ATOM 0 HG2 LYS A 12 -7.386 5.354 -3.005 1.00 0.42 H new ATOM 0 HG3 LYS A 12 -7.269 6.043 -4.612 1.00 0.42 H new ATOM 0 HD2 LYS A 12 -9.909 6.582 -3.604 1.00 0.43 H new ATOM 0 HD3 LYS A 12 -8.752 7.019 -2.364 1.00 0.43 H new ATOM 0 HE2 LYS A 12 -7.726 7.815 -4.945 1.00 0.48 H new ATOM 0 HE3 LYS A 12 -9.362 8.418 -4.768 1.00 0.48 H new ATOM 0 HZ1 LYS A 12 -7.752 9.990 -3.912 1.00 1.44 H new ATOM 0 HZ2 LYS A 12 -8.735 9.421 -2.649 1.00 1.44 H new ATOM 0 HZ3 LYS A 12 -7.150 8.837 -2.820 1.00 1.44 H new ATOM 186 N THR A 13 -9.625 1.421 -3.097 1.00 0.34 N ATOM 187 CA THR A 13 -10.593 0.332 -3.178 1.00 0.43 C ATOM 188 C THR A 13 -11.986 0.849 -3.535 1.00 0.51 C ATOM 189 O THR A 13 -12.143 1.991 -3.967 1.00 0.83 O ATOM 190 CB THR A 13 -10.660 -0.453 -1.856 1.00 0.42 C ATOM 191 OG1 THR A 13 -9.463 -0.233 -1.102 1.00 0.73 O ATOM 192 CG2 THR A 13 -10.828 -1.942 -2.119 1.00 0.65 C ATOM 0 H THR A 13 -9.275 1.605 -2.157 1.00 0.34 H new ATOM 0 HA THR A 13 -10.254 -0.336 -3.970 1.00 0.43 H new ATOM 0 HB THR A 13 -11.522 -0.100 -1.290 1.00 0.42 H new ATOM 0 HG1 THR A 13 -8.700 -0.621 -1.579 1.00 0.73 H new ATOM 0 HG21 THR A 13 -10.873 -2.476 -1.170 1.00 0.65 H new ATOM 0 HG22 THR A 13 -11.750 -2.112 -2.675 1.00 0.65 H new ATOM 0 HG23 THR A 13 -9.981 -2.306 -2.701 1.00 0.65 H new ATOM 200 N HIS A 14 -12.991 -0.010 -3.368 1.00 0.48 N ATOM 201 CA HIS A 14 -14.372 0.340 -3.692 1.00 0.51 C ATOM 202 C HIS A 14 -14.788 1.650 -3.031 1.00 0.53 C ATOM 203 O HIS A 14 -15.105 2.624 -3.716 1.00 0.63 O ATOM 204 CB HIS A 14 -15.316 -0.783 -3.259 1.00 0.58 C ATOM 205 CG HIS A 14 -15.008 -2.100 -3.900 1.00 0.72 C ATOM 206 ND1 HIS A 14 -15.408 -2.426 -5.179 1.00 1.22 N ATOM 207 CD2 HIS A 14 -14.330 -3.176 -3.433 1.00 1.56 C ATOM 208 CE1 HIS A 14 -14.992 -3.645 -5.471 1.00 1.54 C ATOM 209 NE2 HIS A 14 -14.336 -4.122 -4.429 1.00 1.84 N ATOM 0 H HIS A 14 -12.873 -0.957 -3.009 1.00 0.48 H new ATOM 0 HA HIS A 14 -14.436 0.472 -4.772 1.00 0.51 H new ATOM 0 HB2 HIS A 14 -15.264 -0.894 -2.176 1.00 0.58 H new ATOM 0 HB3 HIS A 14 -16.340 -0.500 -3.502 1.00 0.58 H new ATOM 0 HD2 HIS A 14 -13.871 -3.272 -2.460 1.00 1.56 H new ATOM 0 HE1 HIS A 14 -15.160 -4.163 -6.403 1.00 1.54 H new ATOM 0 HE2 HIS A 14 -13.904 -5.044 -4.373 1.00 1.84 H new ATOM 218 N ASN A 15 -14.799 1.667 -1.702 1.00 0.55 N ATOM 219 CA ASN A 15 -15.183 2.861 -0.958 1.00 0.63 C ATOM 220 C ASN A 15 -14.305 4.046 -1.344 1.00 0.59 C ATOM 221 O ASN A 15 -14.765 5.188 -1.370 1.00 0.86 O ATOM 222 CB ASN A 15 -15.090 2.606 0.547 1.00 0.73 C ATOM 223 CG ASN A 15 -13.771 1.977 0.946 1.00 1.18 C ATOM 224 OD1 ASN A 15 -12.756 2.662 1.066 1.00 2.09 O ATOM 225 ND2 ASN A 15 -13.782 0.666 1.154 1.00 1.59 N ATOM 0 H ASN A 15 -14.547 0.869 -1.119 1.00 0.55 H new ATOM 0 HA ASN A 15 -16.216 3.100 -1.211 1.00 0.63 H new ATOM 0 HB2 ASN A 15 -15.216 3.548 1.081 1.00 0.73 H new ATOM 0 HB3 ASN A 15 -15.908 1.954 0.853 1.00 0.73 H new ATOM 0 HD21 ASN A 15 -12.924 0.185 1.426 1.00 1.59 H new ATOM 0 HD22 ASN A 15 -14.648 0.139 1.042 1.00 1.59 H new ATOM 232 N GLY A 16 -13.042 3.767 -1.655 1.00 0.35 N ATOM 233 CA GLY A 16 -12.127 4.819 -2.054 1.00 0.31 C ATOM 234 C GLY A 16 -10.974 4.999 -1.086 1.00 0.25 C ATOM 235 O GLY A 16 -10.398 6.082 -0.999 1.00 0.27 O ATOM 0 H GLY A 16 -12.637 2.831 -1.637 1.00 0.35 H new ATOM 0 HA2 GLY A 16 -11.731 4.593 -3.044 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -12.675 5.758 -2.137 1.00 0.31 H new ATOM 239 N LYS A 17 -10.630 3.940 -0.358 1.00 0.22 N ATOM 240 CA LYS A 17 -9.502 3.999 0.564 1.00 0.19 C ATOM 241 C LYS A 17 -8.206 3.744 -0.196 1.00 0.17 C ATOM 242 O LYS A 17 -8.083 2.749 -0.912 1.00 0.19 O ATOM 243 CB LYS A 17 -9.666 2.992 1.717 1.00 0.21 C ATOM 244 CG LYS A 17 -9.413 1.543 1.331 1.00 0.26 C ATOM 245 CD LYS A 17 -10.590 0.659 1.706 1.00 0.54 C ATOM 246 CE LYS A 17 -10.191 -0.805 1.779 1.00 0.72 C ATOM 247 NZ LYS A 17 -11.261 -1.700 1.255 1.00 0.95 N ATOM 0 H LYS A 17 -11.110 3.041 -0.388 1.00 0.22 H new ATOM 0 HA LYS A 17 -9.468 4.995 1.006 1.00 0.19 H new ATOM 0 HB2 LYS A 17 -8.982 3.265 2.521 1.00 0.21 H new ATOM 0 HB3 LYS A 17 -10.677 3.077 2.116 1.00 0.21 H new ATOM 0 HG2 LYS A 17 -9.233 1.476 0.258 1.00 0.26 H new ATOM 0 HG3 LYS A 17 -8.512 1.184 1.829 1.00 0.26 H new ATOM 0 HD2 LYS A 17 -10.991 0.976 2.669 1.00 0.54 H new ATOM 0 HD3 LYS A 17 -11.387 0.783 0.973 1.00 0.54 H new ATOM 0 HE2 LYS A 17 -9.276 -0.961 1.208 1.00 0.72 H new ATOM 0 HE3 LYS A 17 -9.970 -1.070 2.813 1.00 0.72 H new ATOM 0 HZ1 LYS A 17 -10.840 -2.598 0.941 1.00 0.95 H new ATOM 0 HZ2 LYS A 17 -11.955 -1.888 2.006 1.00 0.95 H new ATOM 0 HZ3 LYS A 17 -11.736 -1.240 0.452 1.00 0.95 H new ATOM 261 N THR A 18 -7.272 4.688 -0.103 1.00 0.18 N ATOM 262 CA THR A 18 -5.987 4.552 -0.776 1.00 0.20 C ATOM 263 C THR A 18 -5.153 3.481 -0.088 1.00 0.16 C ATOM 264 O THR A 18 -4.214 3.782 0.649 1.00 0.23 O ATOM 265 CB THR A 18 -5.205 5.879 -0.798 1.00 0.27 C ATOM 266 OG1 THR A 18 -6.117 6.985 -0.826 1.00 0.34 O ATOM 267 CG2 THR A 18 -4.283 5.945 -2.007 1.00 0.31 C ATOM 0 H THR A 18 -7.382 5.551 0.430 1.00 0.18 H new ATOM 0 HA THR A 18 -6.186 4.264 -1.808 1.00 0.20 H new ATOM 0 HB THR A 18 -4.597 5.932 0.105 1.00 0.27 H new ATOM 0 HG1 THR A 18 -5.612 7.825 -0.838 1.00 0.34 H new ATOM 0 HG21 THR A 18 -3.742 6.891 -2.001 1.00 0.31 H new ATOM 0 HG22 THR A 18 -3.572 5.120 -1.968 1.00 0.31 H new ATOM 0 HG23 THR A 18 -4.874 5.871 -2.920 1.00 0.31 H new ATOM 275 N TYR A 19 -5.542 2.228 -0.296 1.00 0.12 N ATOM 276 CA TYR A 19 -4.871 1.108 0.334 1.00 0.14 C ATOM 277 C TYR A 19 -3.565 0.767 -0.375 1.00 0.09 C ATOM 278 O TYR A 19 -3.485 0.771 -1.606 1.00 0.13 O ATOM 279 CB TYR A 19 -5.808 -0.113 0.380 1.00 0.22 C ATOM 280 CG TYR A 19 -5.731 -1.022 -0.830 1.00 0.26 C ATOM 281 CD1 TYR A 19 -6.472 -0.752 -1.975 1.00 0.33 C ATOM 282 CD2 TYR A 19 -4.894 -2.131 -0.837 1.00 0.33 C ATOM 283 CE1 TYR A 19 -6.398 -1.574 -3.083 1.00 0.43 C ATOM 284 CE2 TYR A 19 -4.815 -2.958 -1.942 1.00 0.42 C ATOM 285 CZ TYR A 19 -5.612 -2.707 -3.041 1.00 0.46 C ATOM 286 OH TYR A 19 -5.489 -3.496 -4.163 1.00 0.57 O ATOM 0 H TYR A 19 -6.322 1.967 -0.899 1.00 0.12 H new ATOM 0 HA TYR A 19 -4.619 1.394 1.355 1.00 0.14 H new ATOM 0 HB2 TYR A 19 -5.576 -0.697 1.271 1.00 0.22 H new ATOM 0 HB3 TYR A 19 -6.834 0.239 0.488 1.00 0.22 H new ATOM 0 HD1 TYR A 19 -7.116 0.115 -1.999 1.00 0.33 H new ATOM 0 HD2 TYR A 19 -4.296 -2.350 0.035 1.00 0.33 H new ATOM 0 HE1 TYR A 19 -6.953 -1.331 -3.977 1.00 0.43 H new ATOM 0 HE2 TYR A 19 -4.134 -3.796 -1.946 1.00 0.42 H new ATOM 0 HH TYR A 19 -4.900 -4.254 -3.967 1.00 0.57 H new ATOM 296 N TYR A 20 -2.541 0.496 0.423 1.00 0.12 N ATOM 297 CA TYR A 20 -1.235 0.120 -0.091 1.00 0.13 C ATOM 298 C TYR A 20 -1.053 -1.391 0.018 1.00 0.13 C ATOM 299 O TYR A 20 -1.448 -1.999 1.016 1.00 0.17 O ATOM 300 CB TYR A 20 -0.134 0.849 0.682 1.00 0.19 C ATOM 301 CG TYR A 20 -0.317 2.351 0.727 1.00 0.19 C ATOM 302 CD1 TYR A 20 -1.147 2.944 1.672 1.00 0.21 C ATOM 303 CD2 TYR A 20 0.350 3.177 -0.169 1.00 0.21 C ATOM 304 CE1 TYR A 20 -1.310 4.315 1.718 1.00 0.25 C ATOM 305 CE2 TYR A 20 0.194 4.550 -0.127 1.00 0.24 C ATOM 306 CZ TYR A 20 -0.639 5.113 0.816 1.00 0.26 C ATOM 307 OH TYR A 20 -0.798 6.479 0.859 1.00 0.32 O ATOM 0 H TYR A 20 -2.594 0.531 1.441 1.00 0.12 H new ATOM 0 HA TYR A 20 -1.167 0.408 -1.140 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -0.102 0.465 1.702 1.00 0.19 H new ATOM 0 HB3 TYR A 20 0.830 0.622 0.226 1.00 0.19 H new ATOM 0 HD1 TYR A 20 -1.673 2.323 2.382 1.00 0.21 H new ATOM 0 HD2 TYR A 20 1.001 2.739 -0.911 1.00 0.21 H new ATOM 0 HE1 TYR A 20 -1.960 4.760 2.457 1.00 0.25 H new ATOM 0 HE2 TYR A 20 0.722 5.178 -0.829 1.00 0.24 H new ATOM 0 HH TYR A 20 -0.255 6.894 0.156 1.00 0.32 H new ATOM 317 N TYR A 21 -0.496 -1.999 -1.022 1.00 0.11 N ATOM 318 CA TYR A 21 -0.316 -3.445 -1.044 1.00 0.11 C ATOM 319 C TYR A 21 1.124 -3.830 -1.369 1.00 0.09 C ATOM 320 O TYR A 21 1.782 -3.189 -2.191 1.00 0.13 O ATOM 321 CB TYR A 21 -1.267 -4.076 -2.068 1.00 0.16 C ATOM 322 CG TYR A 21 -1.134 -5.579 -2.186 1.00 0.15 C ATOM 323 CD1 TYR A 21 -1.336 -6.404 -1.087 1.00 0.23 C ATOM 324 CD2 TYR A 21 -0.807 -6.172 -3.399 1.00 0.23 C ATOM 325 CE1 TYR A 21 -1.212 -7.776 -1.192 1.00 0.26 C ATOM 326 CE2 TYR A 21 -0.683 -7.543 -3.513 1.00 0.23 C ATOM 327 CZ TYR A 21 -0.887 -8.341 -2.407 1.00 0.20 C ATOM 328 OH TYR A 21 -0.763 -9.707 -2.516 1.00 0.24 O ATOM 0 H TYR A 21 -0.163 -1.517 -1.857 1.00 0.11 H new ATOM 0 HA TYR A 21 -0.546 -3.823 -0.048 1.00 0.11 H new ATOM 0 HB2 TYR A 21 -2.293 -3.833 -1.794 1.00 0.16 H new ATOM 0 HB3 TYR A 21 -1.083 -3.627 -3.044 1.00 0.16 H new ATOM 0 HD1 TYR A 21 -1.594 -5.966 -0.134 1.00 0.23 H new ATOM 0 HD2 TYR A 21 -0.647 -5.550 -4.268 1.00 0.23 H new ATOM 0 HE1 TYR A 21 -1.369 -8.403 -0.327 1.00 0.26 H new ATOM 0 HE2 TYR A 21 -0.428 -7.988 -4.463 1.00 0.23 H new ATOM 0 HH TYR A 21 -0.531 -9.942 -3.439 1.00 0.24 H new ATOM 338 N ASN A 22 1.593 -4.894 -0.722 1.00 0.09 N ATOM 339 CA ASN A 22 2.938 -5.409 -0.948 1.00 0.11 C ATOM 340 C ASN A 22 2.873 -6.744 -1.678 1.00 0.08 C ATOM 341 O ASN A 22 2.322 -7.716 -1.158 1.00 0.11 O ATOM 342 CB ASN A 22 3.669 -5.586 0.384 1.00 0.19 C ATOM 343 CG ASN A 22 5.161 -5.784 0.200 1.00 0.31 C ATOM 344 OD1 ASN A 22 5.735 -6.754 0.695 1.00 0.83 O ATOM 345 ND2 ASN A 22 5.796 -4.864 -0.515 1.00 1.06 N ATOM 0 H ASN A 22 1.055 -5.419 -0.032 1.00 0.09 H new ATOM 0 HA ASN A 22 3.485 -4.692 -1.561 1.00 0.11 H new ATOM 0 HB2 ASN A 22 3.495 -4.711 1.010 1.00 0.19 H new ATOM 0 HB3 ASN A 22 3.253 -6.444 0.913 1.00 0.19 H new ATOM 0 HD21 ASN A 22 6.800 -4.945 -0.673 1.00 1.06 H new ATOM 0 HD22 ASN A 22 5.280 -4.076 -0.907 1.00 1.06 H new ATOM 352 N HIS A 23 3.431 -6.783 -2.887 1.00 0.12 N ATOM 353 CA HIS A 23 3.412 -7.990 -3.706 1.00 0.14 C ATOM 354 C HIS A 23 4.633 -8.867 -3.442 1.00 0.14 C ATOM 355 O HIS A 23 4.815 -9.898 -4.090 1.00 0.25 O ATOM 356 CB HIS A 23 3.351 -7.628 -5.193 1.00 0.19 C ATOM 357 CG HIS A 23 3.173 -6.166 -5.463 1.00 0.37 C ATOM 358 ND1 HIS A 23 2.120 -5.432 -4.960 1.00 0.26 N ATOM 359 CD2 HIS A 23 3.919 -5.300 -6.190 1.00 0.96 C ATOM 360 CE1 HIS A 23 2.225 -4.180 -5.365 1.00 0.40 C ATOM 361 NE2 HIS A 23 3.308 -4.073 -6.111 1.00 0.94 N ATOM 0 H HIS A 23 3.903 -5.989 -3.320 1.00 0.12 H new ATOM 0 HA HIS A 23 2.520 -8.554 -3.433 1.00 0.14 H new ATOM 0 HB2 HIS A 23 4.268 -7.966 -5.675 1.00 0.19 H new ATOM 0 HB3 HIS A 23 2.528 -8.174 -5.655 1.00 0.19 H new ATOM 0 HD1 HIS A 23 1.376 -5.799 -4.367 1.00 0.26 H new ATOM 0 HD2 HIS A 23 4.825 -5.531 -6.731 1.00 0.96 H new ATOM 0 HE1 HIS A 23 1.541 -3.379 -5.126 1.00 0.40 H new ATOM 370 N ASN A 24 5.471 -8.452 -2.497 1.00 0.15 N ATOM 371 CA ASN A 24 6.671 -9.210 -2.158 1.00 0.19 C ATOM 372 C ASN A 24 6.442 -10.058 -0.914 1.00 0.19 C ATOM 373 O ASN A 24 7.095 -11.085 -0.720 1.00 0.21 O ATOM 374 CB ASN A 24 7.851 -8.264 -1.931 1.00 0.25 C ATOM 375 CG ASN A 24 8.109 -7.362 -3.119 1.00 0.28 C ATOM 376 OD1 ASN A 24 7.781 -7.702 -4.256 1.00 0.30 O ATOM 377 ND2 ASN A 24 8.702 -6.203 -2.861 1.00 0.34 N ATOM 0 H ASN A 24 5.342 -7.598 -1.954 1.00 0.15 H new ATOM 0 HA ASN A 24 6.900 -9.872 -2.993 1.00 0.19 H new ATOM 0 HB2 ASN A 24 7.657 -7.652 -1.050 1.00 0.25 H new ATOM 0 HB3 ASN A 24 8.747 -8.849 -1.722 1.00 0.25 H new ATOM 0 HD21 ASN A 24 8.903 -5.553 -3.621 1.00 0.34 H new ATOM 0 HD22 ASN A 24 8.956 -5.962 -1.903 1.00 0.34 H new ATOM 384 N THR A 25 5.518 -9.615 -0.069 1.00 0.17 N ATOM 385 CA THR A 25 5.200 -10.327 1.161 1.00 0.21 C ATOM 386 C THR A 25 3.691 -10.457 1.335 1.00 0.17 C ATOM 387 O THR A 25 3.212 -10.844 2.402 1.00 0.20 O ATOM 388 CB THR A 25 5.790 -9.617 2.395 1.00 0.26 C ATOM 389 OG1 THR A 25 4.997 -8.472 2.726 1.00 0.24 O ATOM 390 CG2 THR A 25 7.227 -9.187 2.142 1.00 0.33 C ATOM 0 H THR A 25 4.975 -8.764 -0.215 1.00 0.17 H new ATOM 0 HA THR A 25 5.646 -11.318 1.080 1.00 0.21 H new ATOM 0 HB THR A 25 5.781 -10.320 3.228 1.00 0.26 H new ATOM 0 HG1 THR A 25 5.173 -7.755 2.082 1.00 0.24 H new ATOM 0 HG21 THR A 25 7.619 -8.689 3.029 1.00 0.33 H new ATOM 0 HG22 THR A 25 7.835 -10.064 1.920 1.00 0.33 H new ATOM 0 HG23 THR A 25 7.258 -8.500 1.296 1.00 0.33 H new ATOM 398 N LYS A 26 2.951 -10.120 0.280 1.00 0.13 N ATOM 399 CA LYS A 26 1.495 -10.192 0.304 1.00 0.12 C ATOM 400 C LYS A 26 0.931 -9.473 1.524 1.00 0.11 C ATOM 401 O LYS A 26 0.454 -10.106 2.467 1.00 0.15 O ATOM 402 CB LYS A 26 1.041 -11.654 0.289 1.00 0.17 C ATOM 403 CG LYS A 26 1.848 -12.529 -0.659 1.00 0.21 C ATOM 404 CD LYS A 26 1.783 -12.016 -2.089 1.00 0.46 C ATOM 405 CE LYS A 26 1.623 -13.153 -3.080 1.00 0.65 C ATOM 406 NZ LYS A 26 0.382 -13.016 -3.892 1.00 1.29 N ATOM 0 H LYS A 26 3.340 -9.793 -0.605 1.00 0.13 H new ATOM 0 HA LYS A 26 1.113 -9.693 -0.587 1.00 0.12 H new ATOM 0 HB2 LYS A 26 1.115 -12.060 1.298 1.00 0.17 H new ATOM 0 HB3 LYS A 26 -0.010 -11.697 0.005 1.00 0.17 H new ATOM 0 HG2 LYS A 26 2.887 -12.560 -0.330 1.00 0.21 H new ATOM 0 HG3 LYS A 26 1.471 -13.551 -0.621 1.00 0.21 H new ATOM 0 HD2 LYS A 26 0.948 -11.323 -2.191 1.00 0.46 H new ATOM 0 HD3 LYS A 26 2.690 -11.457 -2.318 1.00 0.46 H new ATOM 0 HE2 LYS A 26 2.488 -13.181 -3.742 1.00 0.65 H new ATOM 0 HE3 LYS A 26 1.602 -14.101 -2.543 1.00 0.65 H new ATOM 0 HZ1 LYS A 26 0.312 -13.813 -4.556 1.00 1.29 H new ATOM 0 HZ2 LYS A 26 -0.446 -13.015 -3.263 1.00 1.29 H new ATOM 0 HZ3 LYS A 26 0.413 -12.123 -4.425 1.00 1.29 H new ATOM 420 N THR A 27 0.999 -8.144 1.504 1.00 0.08 N ATOM 421 CA THR A 27 0.509 -7.341 2.621 1.00 0.10 C ATOM 422 C THR A 27 -0.447 -6.248 2.150 1.00 0.11 C ATOM 423 O THR A 27 -0.027 -5.260 1.548 1.00 0.14 O ATOM 424 CB THR A 27 1.668 -6.695 3.398 1.00 0.13 C ATOM 425 OG1 THR A 27 2.666 -7.678 3.698 1.00 0.20 O ATOM 426 CG2 THR A 27 1.168 -6.064 4.688 1.00 0.12 C ATOM 0 H THR A 27 1.386 -7.603 0.731 1.00 0.08 H new ATOM 0 HA THR A 27 -0.029 -8.022 3.281 1.00 0.10 H new ATOM 0 HB THR A 27 2.104 -5.914 2.774 1.00 0.13 H new ATOM 0 HG1 THR A 27 3.394 -7.615 3.045 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.005 -5.613 5.221 1.00 0.12 H new ATOM 0 HG22 THR A 27 0.430 -5.296 4.455 1.00 0.12 H new ATOM 0 HG23 THR A 27 0.710 -6.830 5.314 1.00 0.12 H new ATOM 434 N SER A 28 -1.731 -6.419 2.453 1.00 0.10 N ATOM 435 CA SER A 28 -2.745 -5.446 2.063 1.00 0.13 C ATOM 436 C SER A 28 -3.195 -4.608 3.256 1.00 0.12 C ATOM 437 O SER A 28 -3.615 -5.143 4.282 1.00 0.19 O ATOM 438 CB SER A 28 -3.951 -6.157 1.444 1.00 0.16 C ATOM 439 OG SER A 28 -4.234 -7.368 2.123 1.00 1.05 O ATOM 0 H SER A 28 -2.093 -7.222 2.967 1.00 0.10 H new ATOM 0 HA SER A 28 -2.301 -4.779 1.324 1.00 0.13 H new ATOM 0 HB2 SER A 28 -4.822 -5.503 1.483 1.00 0.16 H new ATOM 0 HB3 SER A 28 -3.754 -6.364 0.392 1.00 0.16 H new ATOM 0 HG SER A 28 -5.009 -7.802 1.709 1.00 1.05 H new ATOM 445 N THR A 29 -3.112 -3.290 3.106 1.00 0.13 N ATOM 446 CA THR A 29 -3.518 -2.364 4.160 1.00 0.15 C ATOM 447 C THR A 29 -3.868 -1.004 3.564 1.00 0.17 C ATOM 448 O THR A 29 -3.685 -0.788 2.371 1.00 0.34 O ATOM 449 CB THR A 29 -2.408 -2.191 5.217 1.00 0.20 C ATOM 450 OG1 THR A 29 -2.947 -1.586 6.399 1.00 0.27 O ATOM 451 CG2 THR A 29 -1.265 -1.341 4.681 1.00 0.26 C ATOM 0 H THR A 29 -2.766 -2.836 2.261 1.00 0.13 H new ATOM 0 HA THR A 29 -4.396 -2.787 4.648 1.00 0.15 H new ATOM 0 HB THR A 29 -2.016 -3.179 5.459 1.00 0.20 H new ATOM 0 HG1 THR A 29 -2.237 -1.481 7.066 1.00 0.27 H new ATOM 0 HG21 THR A 29 -0.498 -1.237 5.449 1.00 0.26 H new ATOM 0 HG22 THR A 29 -0.836 -1.821 3.802 1.00 0.26 H new ATOM 0 HG23 THR A 29 -1.642 -0.355 4.408 1.00 0.26 H new ATOM 459 N TRP A 30 -4.372 -0.090 4.392 1.00 0.14 N ATOM 460 CA TRP A 30 -4.714 1.251 3.920 1.00 0.14 C ATOM 461 C TRP A 30 -3.707 2.274 4.438 1.00 0.14 C ATOM 462 O TRP A 30 -3.670 3.413 3.973 1.00 0.19 O ATOM 463 CB TRP A 30 -6.133 1.658 4.344 1.00 0.16 C ATOM 464 CG TRP A 30 -6.842 0.636 5.179 1.00 0.18 C ATOM 465 CD1 TRP A 30 -7.191 0.755 6.491 1.00 0.30 C ATOM 466 CD2 TRP A 30 -7.313 -0.644 4.751 1.00 0.23 C ATOM 467 NE1 TRP A 30 -7.838 -0.383 6.911 1.00 0.40 N ATOM 468 CE2 TRP A 30 -7.923 -1.258 5.860 1.00 0.36 C ATOM 469 CE3 TRP A 30 -7.262 -1.336 3.540 1.00 0.25 C ATOM 470 CZ2 TRP A 30 -8.485 -2.530 5.791 1.00 0.47 C ATOM 471 CZ3 TRP A 30 -7.819 -2.600 3.471 1.00 0.37 C ATOM 472 CH2 TRP A 30 -8.425 -3.184 4.592 1.00 0.46 C ATOM 0 H TRP A 30 -4.551 -0.251 5.383 1.00 0.14 H new ATOM 0 HA TRP A 30 -4.679 1.230 2.831 1.00 0.14 H new ATOM 0 HB2 TRP A 30 -6.079 2.593 4.902 1.00 0.16 H new ATOM 0 HB3 TRP A 30 -6.725 1.854 3.450 1.00 0.16 H new ATOM 0 HD1 TRP A 30 -6.989 1.617 7.110 1.00 0.30 H new ATOM 0 HE1 TRP A 30 -8.196 -0.549 7.851 1.00 0.40 H new ATOM 0 HE3 TRP A 30 -6.796 -0.892 2.673 1.00 0.25 H new ATOM 0 HZ2 TRP A 30 -8.951 -2.983 6.653 1.00 0.47 H new ATOM 0 HZ3 TRP A 30 -7.787 -3.145 2.539 1.00 0.37 H new ATOM 0 HH2 TRP A 30 -8.854 -4.172 4.507 1.00 0.46 H new ATOM 483 N THR A 31 -2.890 1.854 5.399 1.00 0.14 N ATOM 484 CA THR A 31 -1.875 2.727 5.979 1.00 0.19 C ATOM 485 C THR A 31 -0.644 2.805 5.086 1.00 0.15 C ATOM 486 O THR A 31 -0.301 1.845 4.395 1.00 0.15 O ATOM 487 CB THR A 31 -1.446 2.244 7.377 1.00 0.28 C ATOM 488 OG1 THR A 31 -2.582 1.746 8.094 1.00 0.32 O ATOM 489 CG2 THR A 31 -0.793 3.371 8.164 1.00 0.36 C ATOM 0 H THR A 31 -2.911 0.913 5.793 1.00 0.14 H new ATOM 0 HA THR A 31 -2.325 3.716 6.067 1.00 0.19 H new ATOM 0 HB THR A 31 -0.718 1.443 7.252 1.00 0.28 H new ATOM 0 HG1 THR A 31 -2.300 1.439 8.981 1.00 0.32 H new ATOM 0 HG21 THR A 31 -0.499 3.005 9.148 1.00 0.36 H new ATOM 0 HG22 THR A 31 0.089 3.724 7.630 1.00 0.36 H new ATOM 0 HG23 THR A 31 -1.501 4.192 8.279 1.00 0.36 H new ATOM 497 N ASP A 32 0.019 3.955 5.113 1.00 0.19 N ATOM 498 CA ASP A 32 1.216 4.169 4.308 1.00 0.19 C ATOM 499 C ASP A 32 2.333 3.216 4.730 1.00 0.15 C ATOM 500 O ASP A 32 2.655 3.112 5.914 1.00 0.23 O ATOM 501 CB ASP A 32 1.688 5.619 4.438 1.00 0.25 C ATOM 502 CG ASP A 32 2.718 5.990 3.389 1.00 1.42 C ATOM 503 OD1 ASP A 32 2.480 5.707 2.197 1.00 2.13 O ATOM 504 OD2 ASP A 32 3.764 6.563 3.760 1.00 2.10 O ATOM 0 H ASP A 32 -0.252 4.755 5.685 1.00 0.19 H new ATOM 0 HA ASP A 32 0.966 3.967 3.266 1.00 0.19 H new ATOM 0 HB2 ASP A 32 0.830 6.286 4.352 1.00 0.25 H new ATOM 0 HB3 ASP A 32 2.113 5.772 5.430 1.00 0.25 H new ATOM 509 N PRO A 33 2.940 2.498 3.764 1.00 0.13 N ATOM 510 CA PRO A 33 4.018 1.547 4.049 1.00 0.16 C ATOM 511 C PRO A 33 5.293 2.241 4.504 1.00 0.15 C ATOM 512 O PRO A 33 6.088 1.677 5.257 1.00 0.24 O ATOM 513 CB PRO A 33 4.230 0.834 2.711 1.00 0.25 C ATOM 514 CG PRO A 33 3.745 1.795 1.685 1.00 0.27 C ATOM 515 CD PRO A 33 2.620 2.554 2.325 1.00 0.23 C ATOM 0 HA PRO A 33 3.763 0.870 4.864 1.00 0.16 H new ATOM 0 HB2 PRO A 33 5.281 0.588 2.557 1.00 0.25 H new ATOM 0 HB3 PRO A 33 3.674 -0.102 2.670 1.00 0.25 H new ATOM 0 HG2 PRO A 33 4.543 2.469 1.374 1.00 0.27 H new ATOM 0 HG3 PRO A 33 3.404 1.272 0.792 1.00 0.27 H new ATOM 0 HD2 PRO A 33 2.573 3.581 1.964 1.00 0.23 H new ATOM 0 HD3 PRO A 33 1.654 2.096 2.111 1.00 0.23 H new ATOM 523 N ARG A 34 5.466 3.476 4.060 1.00 0.22 N ATOM 524 CA ARG A 34 6.627 4.271 4.435 1.00 0.29 C ATOM 525 C ARG A 34 6.552 4.671 5.902 1.00 0.33 C ATOM 526 O ARG A 34 7.574 4.865 6.559 1.00 0.44 O ATOM 527 CB ARG A 34 6.713 5.521 3.565 1.00 0.36 C ATOM 528 CG ARG A 34 6.903 5.217 2.092 1.00 0.64 C ATOM 529 CD ARG A 34 8.311 5.557 1.637 1.00 0.87 C ATOM 530 NE ARG A 34 9.096 4.362 1.341 1.00 1.71 N ATOM 531 CZ ARG A 34 10.342 4.174 1.768 1.00 2.41 C ATOM 532 NH1 ARG A 34 10.942 5.097 2.508 1.00 2.67 N ATOM 533 NH2 ARG A 34 10.990 3.059 1.455 1.00 3.34 N ATOM 0 H ARG A 34 4.814 3.952 3.436 1.00 0.22 H new ATOM 0 HA ARG A 34 7.520 3.665 4.282 1.00 0.29 H new ATOM 0 HB2 ARG A 34 5.803 6.107 3.693 1.00 0.36 H new ATOM 0 HB3 ARG A 34 7.542 6.139 3.911 1.00 0.36 H new ATOM 0 HG2 ARG A 34 6.704 4.161 1.907 1.00 0.64 H new ATOM 0 HG3 ARG A 34 6.181 5.785 1.505 1.00 0.64 H new ATOM 0 HD2 ARG A 34 8.262 6.187 0.749 1.00 0.87 H new ATOM 0 HD3 ARG A 34 8.812 6.137 2.412 1.00 0.87 H new ATOM 0 HE ARG A 34 8.665 3.631 0.775 1.00 1.71 H new ATOM 0 HH11 ARG A 34 10.448 5.955 2.752 1.00 2.67 H new ATOM 0 HH12 ARG A 34 11.897 4.948 2.833 1.00 2.67 H new ATOM 0 HH21 ARG A 34 10.533 2.346 0.887 1.00 3.34 H new ATOM 0 HH22 ARG A 34 11.945 2.915 1.783 1.00 3.34 H new ATOM 547 N MET A 35 5.328 4.796 6.406 1.00 0.39 N ATOM 548 CA MET A 35 5.107 5.185 7.794 1.00 0.62 C ATOM 549 C MET A 35 5.223 3.983 8.731 1.00 0.89 C ATOM 550 O MET A 35 6.267 3.766 9.347 1.00 1.70 O ATOM 551 CB MET A 35 3.735 5.843 7.951 1.00 1.67 C ATOM 552 CG MET A 35 3.688 7.274 7.449 1.00 2.51 C ATOM 553 SD MET A 35 2.018 7.813 7.033 1.00 3.65 S ATOM 554 CE MET A 35 1.395 8.271 8.649 1.00 4.50 C ATOM 0 H MET A 35 4.474 4.633 5.873 1.00 0.39 H new ATOM 0 HA MET A 35 5.880 5.904 8.066 1.00 0.62 H new ATOM 0 HB2 MET A 35 2.994 5.253 7.412 1.00 1.67 H new ATOM 0 HB3 MET A 35 3.451 5.826 9.003 1.00 1.67 H new ATOM 0 HG2 MET A 35 4.099 7.936 8.211 1.00 2.51 H new ATOM 0 HG3 MET A 35 4.325 7.367 6.569 1.00 2.51 H new ATOM 0 HE1 MET A 35 0.369 8.626 8.556 1.00 4.50 H new ATOM 0 HE2 MET A 35 1.421 7.403 9.308 1.00 4.50 H new ATOM 0 HE3 MET A 35 2.016 9.063 9.067 1.00 4.50 H new ATOM 564 N SER A 36 4.145 3.211 8.838 1.00 1.56 N ATOM 565 CA SER A 36 4.128 2.041 9.711 1.00 2.44 C ATOM 566 C SER A 36 3.747 0.781 8.939 1.00 2.75 C ATOM 567 O SER A 36 4.598 -0.060 8.649 1.00 3.14 O ATOM 568 CB SER A 36 3.150 2.259 10.867 1.00 3.29 C ATOM 569 OG SER A 36 3.463 1.421 11.966 1.00 4.00 O ATOM 0 H SER A 36 3.274 3.374 8.333 1.00 1.56 H new ATOM 0 HA SER A 36 5.133 1.906 10.110 1.00 2.44 H new ATOM 0 HB2 SER A 36 3.181 3.302 11.181 1.00 3.29 H new ATOM 0 HB3 SER A 36 2.133 2.057 10.530 1.00 3.29 H new ATOM 0 HG SER A 36 2.824 1.581 12.692 1.00 4.00 H new ATOM 575 N SER A 37 2.460 0.655 8.619 1.00 3.21 N ATOM 576 CA SER A 37 1.955 -0.503 7.887 1.00 4.00 C ATOM 577 C SER A 37 2.254 -1.799 8.636 1.00 4.48 C ATOM 578 O SER A 37 2.239 -2.871 7.993 1.00 4.82 O ATOM 579 CB SER A 37 2.566 -0.557 6.484 1.00 4.75 C ATOM 580 OG SER A 37 1.741 -1.290 5.595 1.00 5.63 O ATOM 581 OXT SER A 37 2.493 -1.733 9.859 1.00 4.90 O ATOM 0 H SER A 37 1.747 1.344 8.857 1.00 3.21 H new ATOM 0 HA SER A 37 0.874 -0.398 7.800 1.00 4.00 H new ATOM 0 HB2 SER A 37 2.704 0.456 6.105 1.00 4.75 H new ATOM 0 HB3 SER A 37 3.553 -1.017 6.532 1.00 4.75 H new ATOM 0 HG SER A 37 2.300 -1.758 4.941 1.00 5.63 H new TER 587 SER A 37