USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 505 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 61 ASN :FLIP amide:sc= 0.393 F(o=0.47,f=1.2) USER MOD Set 1.2: A 63 THR OG1 : rot 180:sc= 0.818 USER MOD Set 2.1: A 27 THR OG1 : rot 180:sc= -0.0342 USER MOD Set 2.2: A 30 SER OG : rot 170:sc= 0 USER MOD Single : A 1 SER N :NH3+ -122:sc= 0.583 (180deg=-0.0101) USER MOD Single : A 1 SER OG : rot 180:sc= 0.208 USER MOD Single : A 3 SER OG : rot -120:sc= -0.125 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00746) USER MOD Single : A 8 SER OG : rot 180:sc= 0.00509 USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0547) USER MOD Single : A 10 MET CE :methyl 168:sc= -3.84! (180deg=-5.07!) USER MOD Single : A 12 GLN : amide:sc= -0.0886 X(o=-0.089,f=-0.089) USER MOD Single : A 16 ASN : amide:sc= -0.901 K(o=-0.9,f=-7.8!) USER MOD Single : A 17 GLN : amide:sc= -0.0321 K(o=-0.032,f=-1.5!) USER MOD Single : A 22 GLN : amide:sc= 0.843 K(o=0.84,f=-0.11) USER MOD Single : A 23 LYS NZ :NH3+ -154:sc= 1.08 (180deg=0.418) USER MOD Single : A 26 THR OG1 : rot 153:sc= 0.603 USER MOD Single : A 28 GLN : amide:sc= -2.14 K(o=-2.1,f=-3.7!) USER MOD Single : A 29 GLN : amide:sc= -0.375 X(o=-0.38,f=-0.38) USER MOD Single : A 33 GLN : amide:sc= 0.139 K(o=0.14,f=-6.3!) USER MOD Single : A 36 ASN : amide:sc= -0.0706 X(o=-0.071,f=-0.24) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 159:sc=-0.00318 (180deg=-0.342) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= -0.0775 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.510 -0.213 11.625 1.00 1.63 N ATOM 2 CA SER A 1 5.070 -0.797 10.396 1.00 1.22 C ATOM 3 C SER A 1 4.439 -0.150 9.152 1.00 1.08 C ATOM 4 O SER A 1 3.485 0.617 9.271 1.00 1.42 O ATOM 5 CB SER A 1 4.902 -2.325 10.425 1.00 1.39 C ATOM 6 OG SER A 1 3.978 -2.708 11.427 1.00 2.79 O ATOM 0 H1 SER A 1 5.278 0.192 12.198 1.00 1.63 H new ATOM 0 H2 SER A 1 3.832 0.536 11.376 1.00 1.63 H new ATOM 0 H3 SER A 1 4.024 -0.953 12.171 1.00 1.63 H new ATOM 0 HA SER A 1 6.138 -0.588 10.343 1.00 1.22 H new ATOM 0 HB2 SER A 1 4.558 -2.676 9.452 1.00 1.39 H new ATOM 0 HB3 SER A 1 5.866 -2.798 10.612 1.00 1.39 H new ATOM 0 HG SER A 1 3.883 -3.683 11.429 1.00 2.79 H new ATOM 11 N ILE A 2 4.977 -0.430 7.963 1.00 0.87 N ATOM 12 CA ILE A 2 4.664 0.287 6.731 1.00 0.69 C ATOM 13 C ILE A 2 3.233 -0.075 6.353 1.00 0.63 C ATOM 14 O ILE A 2 2.382 0.795 6.178 1.00 0.58 O ATOM 15 CB ILE A 2 5.669 -0.115 5.630 1.00 0.82 C ATOM 16 CG1 ILE A 2 6.877 0.831 5.567 1.00 1.15 C ATOM 17 CG2 ILE A 2 5.059 -0.080 4.217 1.00 1.31 C ATOM 18 CD1 ILE A 2 7.813 0.608 6.759 1.00 2.73 C ATOM 0 H ILE A 2 5.657 -1.179 7.830 1.00 0.87 H new ATOM 0 HA ILE A 2 4.744 1.366 6.859 1.00 0.69 H new ATOM 0 HB ILE A 2 5.962 -1.128 5.907 1.00 0.82 H new ATOM 0 HG12 ILE A 2 7.422 0.669 4.637 1.00 1.15 H new ATOM 0 HG13 ILE A 2 6.533 1.865 5.559 1.00 1.15 H new ATOM 0 HG21 ILE A 2 5.814 -0.372 3.487 1.00 1.31 H new ATOM 0 HG22 ILE A 2 4.218 -0.772 4.166 1.00 1.31 H new ATOM 0 HG23 ILE A 2 4.712 0.929 3.995 1.00 1.31 H new ATOM 0 HD11 ILE A 2 8.660 1.291 6.689 1.00 2.73 H new ATOM 0 HD12 ILE A 2 7.272 0.795 7.687 1.00 2.73 H new ATOM 0 HD13 ILE A 2 8.174 -0.420 6.750 1.00 2.73 H new ATOM 30 N SER A 3 2.944 -1.371 6.240 1.00 0.77 N ATOM 31 CA SER A 3 1.646 -1.809 5.803 1.00 0.92 C ATOM 32 C SER A 3 0.610 -1.415 6.851 1.00 0.81 C ATOM 33 O SER A 3 -0.515 -1.103 6.495 1.00 0.92 O ATOM 34 CB SER A 3 1.695 -3.312 5.585 1.00 1.23 C ATOM 35 OG SER A 3 1.998 -3.551 4.228 1.00 2.35 O ATOM 0 H SER A 3 3.599 -2.125 6.448 1.00 0.77 H new ATOM 0 HA SER A 3 1.362 -1.336 4.863 1.00 0.92 H new ATOM 0 HB2 SER A 3 2.449 -3.765 6.228 1.00 1.23 H new ATOM 0 HB3 SER A 3 0.739 -3.765 5.847 1.00 1.23 H new ATOM 0 HG SER A 3 1.271 -4.063 3.816 1.00 2.35 H new ATOM 41 N SER A 4 0.995 -1.371 8.128 1.00 0.76 N ATOM 42 CA SER A 4 0.133 -0.843 9.171 1.00 0.71 C ATOM 43 C SER A 4 -0.251 0.603 8.859 1.00 0.62 C ATOM 44 O SER A 4 -1.419 0.946 8.985 1.00 0.77 O ATOM 45 CB SER A 4 0.810 -1.001 10.533 1.00 0.81 C ATOM 46 OG SER A 4 -0.108 -0.845 11.599 1.00 1.94 O ATOM 0 H SER A 4 1.903 -1.698 8.459 1.00 0.76 H new ATOM 0 HA SER A 4 -0.797 -1.411 9.208 1.00 0.71 H new ATOM 0 HB2 SER A 4 1.275 -1.985 10.595 1.00 0.81 H new ATOM 0 HB3 SER A 4 1.608 -0.264 10.630 1.00 0.81 H new ATOM 0 HG SER A 4 0.360 -0.954 12.453 1.00 1.94 H new ATOM 52 N ARG A 5 0.688 1.447 8.428 1.00 0.55 N ATOM 53 CA ARG A 5 0.341 2.813 8.051 1.00 0.56 C ATOM 54 C ARG A 5 -0.702 2.830 6.939 1.00 0.55 C ATOM 55 O ARG A 5 -1.749 3.465 7.051 1.00 0.61 O ATOM 56 CB ARG A 5 1.588 3.582 7.600 1.00 0.65 C ATOM 57 CG ARG A 5 2.081 4.471 8.730 1.00 1.02 C ATOM 58 CD ARG A 5 3.171 5.405 8.215 1.00 1.42 C ATOM 59 NE ARG A 5 4.340 4.701 7.680 1.00 1.05 N ATOM 60 CZ ARG A 5 5.256 4.077 8.426 1.00 2.09 C ATOM 61 NH1 ARG A 5 5.123 4.027 9.754 1.00 2.97 N ATOM 62 NH2 ARG A 5 6.299 3.521 7.818 1.00 3.01 N ATOM 0 H ARG A 5 1.676 1.213 8.333 1.00 0.55 H new ATOM 0 HA ARG A 5 -0.081 3.300 8.930 1.00 0.56 H new ATOM 0 HB2 ARG A 5 2.371 2.883 7.307 1.00 0.65 H new ATOM 0 HB3 ARG A 5 1.356 4.187 6.724 1.00 0.65 H new ATOM 0 HG2 ARG A 5 1.253 5.052 9.135 1.00 1.02 H new ATOM 0 HG3 ARG A 5 2.469 3.859 9.544 1.00 1.02 H new ATOM 0 HD2 ARG A 5 2.753 6.043 7.436 1.00 1.42 H new ATOM 0 HD3 ARG A 5 3.491 6.059 9.026 1.00 1.42 H new ATOM 0 HE ARG A 5 4.463 4.686 6.668 1.00 1.05 H new ATOM 0 HH11 ARG A 5 4.319 4.466 10.203 1.00 2.97 H new ATOM 0 HH12 ARG A 5 5.825 3.549 10.319 1.00 2.97 H new ATOM 0 HH21 ARG A 5 6.387 3.576 6.803 1.00 3.01 H new ATOM 0 HH22 ARG A 5 7.012 3.039 8.366 1.00 3.01 H new ATOM 76 N VAL A 6 -0.382 2.151 5.843 1.00 0.59 N ATOM 77 CA VAL A 6 -1.247 2.087 4.677 1.00 0.67 C ATOM 78 C VAL A 6 -2.631 1.592 5.088 1.00 0.67 C ATOM 79 O VAL A 6 -3.649 2.186 4.723 1.00 0.71 O ATOM 80 CB VAL A 6 -0.594 1.165 3.638 1.00 0.77 C ATOM 81 CG1 VAL A 6 -1.532 0.872 2.464 1.00 0.98 C ATOM 82 CG2 VAL A 6 0.689 1.818 3.128 1.00 0.72 C ATOM 0 H VAL A 6 0.488 1.629 5.741 1.00 0.59 H new ATOM 0 HA VAL A 6 -1.375 3.075 4.234 1.00 0.67 H new ATOM 0 HB VAL A 6 -0.369 0.214 4.120 1.00 0.77 H new ATOM 0 HG11 VAL A 6 -1.030 0.216 1.752 1.00 0.98 H new ATOM 0 HG12 VAL A 6 -2.435 0.385 2.832 1.00 0.98 H new ATOM 0 HG13 VAL A 6 -1.800 1.806 1.970 1.00 0.98 H new ATOM 0 HG21 VAL A 6 1.159 1.169 2.389 1.00 0.72 H new ATOM 0 HG22 VAL A 6 0.451 2.778 2.669 1.00 0.72 H new ATOM 0 HG23 VAL A 6 1.374 1.974 3.961 1.00 0.72 H new ATOM 92 N LYS A 7 -2.642 0.506 5.861 1.00 0.74 N ATOM 93 CA LYS A 7 -3.824 -0.042 6.472 1.00 0.99 C ATOM 94 C LYS A 7 -4.574 1.090 7.132 1.00 1.05 C ATOM 95 O LYS A 7 -5.681 1.366 6.706 1.00 1.04 O ATOM 96 CB LYS A 7 -3.504 -1.160 7.471 1.00 1.51 C ATOM 97 CG LYS A 7 -3.483 -2.524 6.781 1.00 1.21 C ATOM 98 CD LYS A 7 -2.988 -3.573 7.780 1.00 1.49 C ATOM 99 CE LYS A 7 -3.213 -4.997 7.265 1.00 2.01 C ATOM 100 NZ LYS A 7 -4.628 -5.411 7.322 1.00 2.32 N ATOM 0 H LYS A 7 -1.797 -0.023 6.078 1.00 0.74 H new ATOM 0 HA LYS A 7 -4.441 -0.507 5.703 1.00 0.99 H new ATOM 0 HB2 LYS A 7 -2.537 -0.970 7.937 1.00 1.51 H new ATOM 0 HB3 LYS A 7 -4.247 -1.164 8.268 1.00 1.51 H new ATOM 0 HG2 LYS A 7 -4.480 -2.783 6.425 1.00 1.21 H new ATOM 0 HG3 LYS A 7 -2.830 -2.496 5.908 1.00 1.21 H new ATOM 0 HD2 LYS A 7 -1.926 -3.419 7.973 1.00 1.49 H new ATOM 0 HD3 LYS A 7 -3.506 -3.444 8.730 1.00 1.49 H new ATOM 0 HE2 LYS A 7 -2.861 -5.066 6.236 1.00 2.01 H new ATOM 0 HE3 LYS A 7 -2.613 -5.690 7.854 1.00 2.01 H new ATOM 0 HZ1 LYS A 7 -4.713 -6.399 7.009 1.00 2.32 H new ATOM 0 HZ2 LYS A 7 -4.976 -5.325 8.298 1.00 2.32 H new ATOM 0 HZ3 LYS A 7 -5.194 -4.801 6.698 1.00 2.32 H new ATOM 114 N SER A 8 -4.025 1.736 8.155 1.00 1.19 N ATOM 115 CA SER A 8 -4.796 2.672 8.957 1.00 1.40 C ATOM 116 C SER A 8 -5.722 3.568 8.129 1.00 1.12 C ATOM 117 O SER A 8 -6.874 3.806 8.500 1.00 1.08 O ATOM 118 CB SER A 8 -3.850 3.611 9.717 1.00 2.01 C ATOM 119 OG SER A 8 -2.791 2.923 10.351 1.00 1.87 O ATOM 0 H SER A 8 -3.053 1.628 8.446 1.00 1.19 H new ATOM 0 HA SER A 8 -5.400 2.055 9.622 1.00 1.40 H new ATOM 0 HB2 SER A 8 -3.438 4.344 9.023 1.00 2.01 H new ATOM 0 HB3 SER A 8 -4.418 4.164 10.465 1.00 2.01 H new ATOM 0 HG SER A 8 -2.217 3.565 10.819 1.00 1.87 H new ATOM 125 N LYS A 9 -5.207 4.068 7.010 1.00 1.08 N ATOM 126 CA LYS A 9 -5.926 4.949 6.143 1.00 1.06 C ATOM 127 C LYS A 9 -6.906 4.144 5.272 1.00 0.81 C ATOM 128 O LYS A 9 -8.067 4.525 5.171 1.00 0.85 O ATOM 129 CB LYS A 9 -4.868 5.749 5.376 1.00 1.19 C ATOM 130 CG LYS A 9 -4.999 7.243 5.711 1.00 1.16 C ATOM 131 CD LYS A 9 -4.046 8.102 4.868 1.00 1.56 C ATOM 132 CE LYS A 9 -3.753 9.460 5.525 1.00 1.95 C ATOM 133 NZ LYS A 9 -4.966 10.188 5.959 1.00 2.74 N ATOM 0 H LYS A 9 -4.262 3.859 6.689 1.00 1.08 H new ATOM 0 HA LYS A 9 -6.564 5.657 6.671 1.00 1.06 H new ATOM 0 HB2 LYS A 9 -3.871 5.395 5.638 1.00 1.19 H new ATOM 0 HB3 LYS A 9 -4.990 5.596 4.304 1.00 1.19 H new ATOM 0 HG2 LYS A 9 -6.026 7.565 5.540 1.00 1.16 H new ATOM 0 HG3 LYS A 9 -4.788 7.398 6.769 1.00 1.16 H new ATOM 0 HD2 LYS A 9 -3.110 7.563 4.719 1.00 1.56 H new ATOM 0 HD3 LYS A 9 -4.482 8.264 3.882 1.00 1.56 H new ATOM 0 HE2 LYS A 9 -3.106 9.303 6.388 1.00 1.95 H new ATOM 0 HE3 LYS A 9 -3.200 10.082 4.821 1.00 1.95 H new ATOM 0 HZ1 LYS A 9 -4.704 11.146 6.267 1.00 2.74 H new ATOM 0 HZ2 LYS A 9 -5.636 10.250 5.166 1.00 2.74 H new ATOM 0 HZ3 LYS A 9 -5.411 9.680 6.750 1.00 2.74 H new ATOM 147 N MET A 10 -6.482 3.019 4.681 1.00 0.64 N ATOM 148 CA MET A 10 -7.374 2.071 4.000 1.00 0.56 C ATOM 149 C MET A 10 -8.611 1.756 4.853 1.00 0.56 C ATOM 150 O MET A 10 -9.722 1.700 4.327 1.00 0.65 O ATOM 151 CB MET A 10 -6.645 0.748 3.728 1.00 0.65 C ATOM 152 CG MET A 10 -7.618 -0.386 3.364 1.00 1.57 C ATOM 153 SD MET A 10 -6.955 -1.811 2.482 1.00 1.55 S ATOM 154 CE MET A 10 -5.486 -2.077 3.470 1.00 1.08 C ATOM 0 H MET A 10 -5.501 2.739 4.662 1.00 0.64 H new ATOM 0 HA MET A 10 -7.681 2.539 3.065 1.00 0.56 H new ATOM 0 HB2 MET A 10 -5.932 0.888 2.915 1.00 0.65 H new ATOM 0 HB3 MET A 10 -6.071 0.463 4.610 1.00 0.65 H new ATOM 0 HG2 MET A 10 -8.074 -0.745 4.287 1.00 1.57 H new ATOM 0 HG3 MET A 10 -8.418 0.040 2.758 1.00 1.57 H new ATOM 0 HE1 MET A 10 -5.048 -3.043 3.218 1.00 1.08 H new ATOM 0 HE2 MET A 10 -4.763 -1.287 3.267 1.00 1.08 H new ATOM 0 HE3 MET A 10 -5.751 -2.064 4.527 1.00 1.08 H new ATOM 164 N ILE A 11 -8.394 1.447 6.135 1.00 0.62 N ATOM 165 CA ILE A 11 -9.436 1.074 7.080 1.00 0.74 C ATOM 166 C ILE A 11 -10.512 2.141 6.989 1.00 0.63 C ATOM 167 O ILE A 11 -11.643 1.848 6.613 1.00 0.63 O ATOM 168 CB ILE A 11 -8.889 0.882 8.515 1.00 1.10 C ATOM 169 CG1 ILE A 11 -8.342 -0.542 8.721 1.00 1.42 C ATOM 170 CG2 ILE A 11 -9.973 1.105 9.581 1.00 1.17 C ATOM 171 CD1 ILE A 11 -6.984 -0.741 8.058 1.00 1.50 C ATOM 0 H ILE A 11 -7.462 1.451 6.549 1.00 0.62 H new ATOM 0 HA ILE A 11 -9.856 0.101 6.826 1.00 0.74 H new ATOM 0 HB ILE A 11 -8.096 1.621 8.627 1.00 1.10 H new ATOM 0 HG12 ILE A 11 -8.256 -0.745 9.788 1.00 1.42 H new ATOM 0 HG13 ILE A 11 -9.051 -1.264 8.315 1.00 1.42 H new ATOM 0 HG21 ILE A 11 -9.544 0.960 10.572 1.00 1.17 H new ATOM 0 HG22 ILE A 11 -10.361 2.120 9.499 1.00 1.17 H new ATOM 0 HG23 ILE A 11 -10.784 0.393 9.429 1.00 1.17 H new ATOM 0 HD11 ILE A 11 -6.640 -1.761 8.231 1.00 1.50 H new ATOM 0 HD12 ILE A 11 -7.073 -0.566 6.986 1.00 1.50 H new ATOM 0 HD13 ILE A 11 -6.266 -0.039 8.482 1.00 1.50 H new ATOM 183 N GLN A 12 -10.106 3.375 7.273 1.00 0.73 N ATOM 184 CA GLN A 12 -10.962 4.543 7.231 1.00 0.86 C ATOM 185 C GLN A 12 -11.637 4.673 5.858 1.00 0.91 C ATOM 186 O GLN A 12 -12.835 4.923 5.766 1.00 1.07 O ATOM 187 CB GLN A 12 -10.126 5.772 7.616 1.00 1.12 C ATOM 188 CG GLN A 12 -10.925 6.740 8.488 1.00 2.12 C ATOM 189 CD GLN A 12 -12.104 7.327 7.732 1.00 3.57 C ATOM 190 OE1 GLN A 12 -11.908 8.170 6.862 1.00 4.73 O ATOM 191 NE2 GLN A 12 -13.318 6.896 8.044 1.00 4.18 N ATOM 0 H GLN A 12 -9.147 3.590 7.545 1.00 0.73 H new ATOM 0 HA GLN A 12 -11.776 4.451 7.950 1.00 0.86 H new ATOM 0 HB2 GLN A 12 -9.231 5.452 8.150 1.00 1.12 H new ATOM 0 HB3 GLN A 12 -9.792 6.284 6.713 1.00 1.12 H new ATOM 0 HG2 GLN A 12 -11.284 6.220 9.376 1.00 2.12 H new ATOM 0 HG3 GLN A 12 -10.274 7.544 8.831 1.00 2.12 H new ATOM 0 HE21 GLN A 12 -13.438 6.194 8.774 1.00 4.18 H new ATOM 0 HE22 GLN A 12 -14.132 7.267 7.554 1.00 4.18 H new ATOM 200 N LEU A 13 -10.879 4.459 4.785 1.00 0.91 N ATOM 201 CA LEU A 13 -11.378 4.490 3.418 1.00 1.15 C ATOM 202 C LEU A 13 -12.417 3.394 3.167 1.00 1.18 C ATOM 203 O LEU A 13 -13.224 3.491 2.245 1.00 1.49 O ATOM 204 CB LEU A 13 -10.194 4.303 2.460 1.00 1.20 C ATOM 205 CG LEU A 13 -9.851 5.589 1.700 1.00 1.76 C ATOM 206 CD1 LEU A 13 -9.220 6.622 2.639 1.00 2.00 C ATOM 207 CD2 LEU A 13 -8.899 5.245 0.557 1.00 2.87 C ATOM 0 H LEU A 13 -9.881 4.255 4.846 1.00 0.91 H new ATOM 0 HA LEU A 13 -11.865 5.450 3.249 1.00 1.15 H new ATOM 0 HB2 LEU A 13 -9.322 3.974 3.024 1.00 1.20 H new ATOM 0 HB3 LEU A 13 -10.429 3.513 1.746 1.00 1.20 H new ATOM 0 HG LEU A 13 -10.763 6.027 1.295 1.00 1.76 H new ATOM 0 HD11 LEU A 13 -8.984 7.527 2.079 1.00 2.00 H new ATOM 0 HD12 LEU A 13 -9.920 6.862 3.439 1.00 2.00 H new ATOM 0 HD13 LEU A 13 -8.306 6.213 3.068 1.00 2.00 H new ATOM 0 HD21 LEU A 13 -8.647 6.152 0.008 1.00 2.87 H new ATOM 0 HD22 LEU A 13 -7.989 4.802 0.962 1.00 2.87 H new ATOM 0 HD23 LEU A 13 -9.380 4.535 -0.116 1.00 2.87 H new ATOM 219 N GLY A 14 -12.380 2.314 3.938 1.00 0.99 N ATOM 220 CA GLY A 14 -13.265 1.183 3.764 1.00 1.15 C ATOM 221 C GLY A 14 -12.797 0.263 2.639 1.00 1.10 C ATOM 222 O GLY A 14 -13.539 -0.639 2.245 1.00 1.40 O ATOM 0 H GLY A 14 -11.723 2.204 4.711 1.00 0.99 H new ATOM 0 HA2 GLY A 14 -13.321 0.619 4.695 1.00 1.15 H new ATOM 0 HA3 GLY A 14 -14.272 1.540 3.546 1.00 1.15 H new ATOM 226 N LEU A 15 -11.568 0.429 2.136 1.00 0.88 N ATOM 227 CA LEU A 15 -11.052 -0.460 1.105 1.00 0.87 C ATOM 228 C LEU A 15 -10.474 -1.717 1.761 1.00 0.74 C ATOM 229 O LEU A 15 -10.347 -1.770 2.986 1.00 0.72 O ATOM 230 CB LEU A 15 -9.986 0.278 0.286 1.00 0.88 C ATOM 231 CG LEU A 15 -10.511 1.446 -0.556 1.00 1.02 C ATOM 232 CD1 LEU A 15 -9.345 1.984 -1.393 1.00 1.68 C ATOM 233 CD2 LEU A 15 -11.689 1.051 -1.448 1.00 2.69 C ATOM 0 H LEU A 15 -10.923 1.164 2.426 1.00 0.88 H new ATOM 0 HA LEU A 15 -11.854 -0.763 0.432 1.00 0.87 H new ATOM 0 HB2 LEU A 15 -9.222 0.655 0.967 1.00 0.88 H new ATOM 0 HB3 LEU A 15 -9.498 -0.437 -0.376 1.00 0.88 H new ATOM 0 HG LEU A 15 -10.895 2.217 0.112 1.00 1.02 H new ATOM 0 HD11 LEU A 15 -9.690 2.818 -2.004 1.00 1.68 H new ATOM 0 HD12 LEU A 15 -8.548 2.324 -0.731 1.00 1.68 H new ATOM 0 HD13 LEU A 15 -8.966 1.193 -2.040 1.00 1.68 H new ATOM 0 HD21 LEU A 15 -12.018 1.918 -2.021 1.00 2.69 H new ATOM 0 HD22 LEU A 15 -11.379 0.261 -2.132 1.00 2.69 H new ATOM 0 HD23 LEU A 15 -12.511 0.692 -0.828 1.00 2.69 H new ATOM 245 N ASN A 16 -10.122 -2.716 0.955 1.00 0.71 N ATOM 246 CA ASN A 16 -9.461 -3.950 1.372 1.00 0.65 C ATOM 247 C ASN A 16 -8.217 -4.160 0.538 1.00 0.54 C ATOM 248 O ASN A 16 -7.910 -3.353 -0.333 1.00 0.56 O ATOM 249 CB ASN A 16 -10.366 -5.165 1.128 1.00 0.78 C ATOM 250 CG ASN A 16 -10.476 -5.518 -0.363 1.00 1.45 C ATOM 251 OD1 ASN A 16 -10.433 -4.649 -1.230 1.00 2.66 O ATOM 252 ND2 ASN A 16 -10.508 -6.800 -0.697 1.00 2.34 N ATOM 0 H ASN A 16 -10.297 -2.686 -0.049 1.00 0.71 H new ATOM 0 HA ASN A 16 -9.227 -3.859 2.433 1.00 0.65 H new ATOM 0 HB2 ASN A 16 -9.974 -6.023 1.675 1.00 0.78 H new ATOM 0 HB3 ASN A 16 -11.360 -4.961 1.525 1.00 0.78 H new ATOM 0 HD21 ASN A 16 -10.497 -7.071 -1.680 1.00 2.34 H new ATOM 0 HD22 ASN A 16 -10.544 -7.515 0.029 1.00 2.34 H new ATOM 259 N GLN A 17 -7.545 -5.286 0.770 1.00 0.52 N ATOM 260 CA GLN A 17 -6.303 -5.605 0.077 1.00 0.44 C ATOM 261 C GLN A 17 -6.470 -5.554 -1.444 1.00 0.41 C ATOM 262 O GLN A 17 -5.542 -5.146 -2.140 1.00 0.44 O ATOM 263 CB GLN A 17 -5.756 -6.976 0.487 1.00 0.58 C ATOM 264 CG GLN A 17 -5.022 -6.971 1.833 1.00 0.77 C ATOM 265 CD GLN A 17 -4.264 -8.281 2.046 1.00 1.00 C ATOM 266 OE1 GLN A 17 -3.896 -8.962 1.092 1.00 2.11 O ATOM 267 NE2 GLN A 17 -4.023 -8.659 3.289 1.00 0.88 N ATOM 0 H GLN A 17 -7.845 -5.996 1.438 1.00 0.52 H new ATOM 0 HA GLN A 17 -5.585 -4.841 0.375 1.00 0.44 H new ATOM 0 HB2 GLN A 17 -6.581 -7.686 0.536 1.00 0.58 H new ATOM 0 HB3 GLN A 17 -5.075 -7.331 -0.286 1.00 0.58 H new ATOM 0 HG2 GLN A 17 -4.326 -6.133 1.869 1.00 0.77 H new ATOM 0 HG3 GLN A 17 -5.738 -6.825 2.642 1.00 0.77 H new ATOM 0 HE21 GLN A 17 -4.337 -8.080 4.068 1.00 0.88 H new ATOM 0 HE22 GLN A 17 -3.523 -9.530 3.469 1.00 0.88 H new ATOM 276 N ALA A 18 -7.601 -6.016 -1.977 1.00 0.43 N ATOM 277 CA ALA A 18 -7.811 -6.009 -3.418 1.00 0.45 C ATOM 278 C ALA A 18 -7.822 -4.580 -3.937 1.00 0.41 C ATOM 279 O ALA A 18 -6.953 -4.213 -4.720 1.00 0.47 O ATOM 280 CB ALA A 18 -9.075 -6.779 -3.794 1.00 0.58 C ATOM 0 H ALA A 18 -8.377 -6.396 -1.435 1.00 0.43 H new ATOM 0 HA ALA A 18 -6.982 -6.526 -3.901 1.00 0.45 H new ATOM 0 HB1 ALA A 18 -9.206 -6.757 -4.876 1.00 0.58 H new ATOM 0 HB2 ALA A 18 -8.984 -7.813 -3.461 1.00 0.58 H new ATOM 0 HB3 ALA A 18 -9.938 -6.318 -3.314 1.00 0.58 H new ATOM 286 N GLU A 19 -8.755 -3.752 -3.473 1.00 0.43 N ATOM 287 CA GLU A 19 -8.822 -2.360 -3.887 1.00 0.42 C ATOM 288 C GLU A 19 -7.498 -1.631 -3.633 1.00 0.39 C ATOM 289 O GLU A 19 -7.075 -0.799 -4.431 1.00 0.49 O ATOM 290 CB GLU A 19 -9.993 -1.685 -3.185 1.00 0.50 C ATOM 291 CG GLU A 19 -11.309 -2.030 -3.898 1.00 1.06 C ATOM 292 CD GLU A 19 -11.567 -1.065 -5.040 1.00 2.19 C ATOM 293 OE1 GLU A 19 -12.128 0.015 -4.761 1.00 2.68 O ATOM 294 OE2 GLU A 19 -11.157 -1.360 -6.182 1.00 3.66 O ATOM 0 H GLU A 19 -9.477 -4.027 -2.807 1.00 0.43 H new ATOM 0 HA GLU A 19 -8.989 -2.314 -4.963 1.00 0.42 H new ATOM 0 HB2 GLU A 19 -10.039 -2.009 -2.145 1.00 0.50 H new ATOM 0 HB3 GLU A 19 -9.848 -0.605 -3.177 1.00 0.50 H new ATOM 0 HG2 GLU A 19 -11.265 -3.050 -4.280 1.00 1.06 H new ATOM 0 HG3 GLU A 19 -12.135 -1.990 -3.188 1.00 1.06 H new ATOM 301 N LEU A 20 -6.820 -1.946 -2.531 1.00 0.40 N ATOM 302 CA LEU A 20 -5.487 -1.448 -2.246 1.00 0.45 C ATOM 303 C LEU A 20 -4.578 -1.763 -3.449 1.00 0.42 C ATOM 304 O LEU A 20 -4.075 -0.846 -4.097 1.00 0.52 O ATOM 305 CB LEU A 20 -5.020 -2.081 -0.925 1.00 0.55 C ATOM 306 CG LEU A 20 -4.022 -1.346 -0.033 1.00 1.02 C ATOM 307 CD1 LEU A 20 -4.585 -0.011 0.469 1.00 1.66 C ATOM 308 CD2 LEU A 20 -3.526 -2.328 1.028 1.00 1.38 C ATOM 0 H LEU A 20 -7.190 -2.561 -1.806 1.00 0.40 H new ATOM 0 HA LEU A 20 -5.459 -0.367 -2.113 1.00 0.45 H new ATOM 0 HB2 LEU A 20 -5.910 -2.272 -0.325 1.00 0.55 H new ATOM 0 HB3 LEU A 20 -4.585 -3.050 -1.167 1.00 0.55 H new ATOM 0 HG LEU A 20 -3.140 -1.025 -0.587 1.00 1.02 H new ATOM 0 HD11 LEU A 20 -3.845 0.482 1.100 1.00 1.66 H new ATOM 0 HD12 LEU A 20 -4.819 0.628 -0.382 1.00 1.66 H new ATOM 0 HD13 LEU A 20 -5.491 -0.193 1.046 1.00 1.66 H new ATOM 0 HD21 LEU A 20 -2.810 -1.828 1.680 1.00 1.38 H new ATOM 0 HD22 LEU A 20 -4.370 -2.682 1.620 1.00 1.38 H new ATOM 0 HD23 LEU A 20 -3.043 -3.176 0.542 1.00 1.38 H new ATOM 320 N ALA A 21 -4.414 -3.044 -3.788 1.00 0.33 N ATOM 321 CA ALA A 21 -3.588 -3.493 -4.906 1.00 0.33 C ATOM 322 C ALA A 21 -4.010 -2.852 -6.227 1.00 0.35 C ATOM 323 O ALA A 21 -3.167 -2.514 -7.055 1.00 0.35 O ATOM 324 CB ALA A 21 -3.675 -5.017 -5.058 1.00 0.33 C ATOM 0 H ALA A 21 -4.860 -3.810 -3.283 1.00 0.33 H new ATOM 0 HA ALA A 21 -2.566 -3.190 -4.680 1.00 0.33 H new ATOM 0 HB1 ALA A 21 -3.054 -5.335 -5.895 1.00 0.33 H new ATOM 0 HB2 ALA A 21 -3.323 -5.495 -4.143 1.00 0.33 H new ATOM 0 HB3 ALA A 21 -4.710 -5.306 -5.243 1.00 0.33 H new ATOM 330 N GLN A 22 -5.316 -2.733 -6.426 1.00 0.39 N ATOM 331 CA GLN A 22 -5.973 -2.337 -7.658 1.00 0.38 C ATOM 332 C GLN A 22 -5.847 -0.830 -7.883 1.00 0.52 C ATOM 333 O GLN A 22 -5.789 -0.369 -9.021 1.00 0.97 O ATOM 334 CB GLN A 22 -7.431 -2.789 -7.533 1.00 0.64 C ATOM 335 CG GLN A 22 -8.244 -2.800 -8.823 1.00 1.09 C ATOM 336 CD GLN A 22 -9.468 -3.696 -8.645 1.00 2.39 C ATOM 337 OE1 GLN A 22 -9.651 -4.653 -9.391 1.00 3.62 O ATOM 338 NE2 GLN A 22 -10.303 -3.456 -7.645 1.00 3.25 N ATOM 0 H GLN A 22 -5.985 -2.924 -5.680 1.00 0.39 H new ATOM 0 HA GLN A 22 -5.510 -2.801 -8.529 1.00 0.38 H new ATOM 0 HB2 GLN A 22 -7.443 -3.794 -7.111 1.00 0.64 H new ATOM 0 HB3 GLN A 22 -7.932 -2.137 -6.818 1.00 0.64 H new ATOM 0 HG2 GLN A 22 -8.555 -1.787 -9.078 1.00 1.09 H new ATOM 0 HG3 GLN A 22 -7.631 -3.162 -9.649 1.00 1.09 H new ATOM 0 HE21 GLN A 22 -10.145 -2.659 -7.029 1.00 3.25 H new ATOM 0 HE22 GLN A 22 -11.104 -4.068 -7.491 1.00 3.25 H new ATOM 347 N LYS A 23 -5.836 -0.043 -6.810 1.00 0.46 N ATOM 348 CA LYS A 23 -5.624 1.394 -6.871 1.00 0.60 C ATOM 349 C LYS A 23 -4.134 1.677 -7.041 1.00 0.54 C ATOM 350 O LYS A 23 -3.750 2.500 -7.866 1.00 0.62 O ATOM 351 CB LYS A 23 -6.214 2.053 -5.621 1.00 0.87 C ATOM 352 CG LYS A 23 -6.189 3.590 -5.715 1.00 1.52 C ATOM 353 CD LYS A 23 -7.574 4.201 -5.475 1.00 1.58 C ATOM 354 CE LYS A 23 -8.099 4.005 -4.046 1.00 1.68 C ATOM 355 NZ LYS A 23 -7.412 4.849 -3.049 1.00 2.91 N ATOM 0 H LYS A 23 -5.976 -0.394 -5.863 1.00 0.46 H new ATOM 0 HA LYS A 23 -6.137 1.823 -7.732 1.00 0.60 H new ATOM 0 HB2 LYS A 23 -7.241 1.715 -5.483 1.00 0.87 H new ATOM 0 HB3 LYS A 23 -5.652 1.734 -4.743 1.00 0.87 H new ATOM 0 HG2 LYS A 23 -5.486 3.987 -4.983 1.00 1.52 H new ATOM 0 HG3 LYS A 23 -5.827 3.887 -6.699 1.00 1.52 H new ATOM 0 HD2 LYS A 23 -7.533 5.268 -5.694 1.00 1.58 H new ATOM 0 HD3 LYS A 23 -8.282 3.759 -6.176 1.00 1.58 H new ATOM 0 HE2 LYS A 23 -9.166 4.226 -4.025 1.00 1.68 H new ATOM 0 HE3 LYS A 23 -7.985 2.958 -3.765 1.00 1.68 H new ATOM 0 HZ1 LYS A 23 -7.466 4.396 -2.114 1.00 2.91 H new ATOM 0 HZ2 LYS A 23 -6.415 4.965 -3.320 1.00 2.91 H new ATOM 0 HZ3 LYS A 23 -7.870 5.782 -3.009 1.00 2.91 H new ATOM 369 N VAL A 24 -3.292 0.976 -6.282 1.00 0.50 N ATOM 370 CA VAL A 24 -1.851 1.022 -6.489 1.00 0.46 C ATOM 371 C VAL A 24 -1.535 0.676 -7.944 1.00 0.50 C ATOM 372 O VAL A 24 -0.717 1.320 -8.599 1.00 0.61 O ATOM 373 CB VAL A 24 -1.173 0.027 -5.546 1.00 0.37 C ATOM 374 CG1 VAL A 24 0.330 -0.073 -5.822 1.00 0.32 C ATOM 375 CG2 VAL A 24 -1.371 0.363 -4.066 1.00 0.40 C ATOM 0 H VAL A 24 -3.587 0.369 -5.517 1.00 0.50 H new ATOM 0 HA VAL A 24 -1.477 2.023 -6.276 1.00 0.46 H new ATOM 0 HB VAL A 24 -1.658 -0.928 -5.748 1.00 0.37 H new ATOM 0 HG11 VAL A 24 0.779 -0.789 -5.134 1.00 0.32 H new ATOM 0 HG12 VAL A 24 0.490 -0.406 -6.847 1.00 0.32 H new ATOM 0 HG13 VAL A 24 0.792 0.904 -5.682 1.00 0.32 H new ATOM 0 HG21 VAL A 24 -0.865 -0.382 -3.453 1.00 0.40 H new ATOM 0 HG22 VAL A 24 -0.954 1.348 -3.858 1.00 0.40 H new ATOM 0 HG23 VAL A 24 -2.436 0.363 -3.832 1.00 0.40 H new ATOM 385 N GLY A 25 -2.151 -0.392 -8.428 1.00 0.47 N ATOM 386 CA GLY A 25 -1.652 -1.090 -9.585 1.00 0.48 C ATOM 387 C GLY A 25 -0.356 -1.786 -9.184 1.00 0.74 C ATOM 388 O GLY A 25 0.730 -1.416 -9.633 1.00 1.44 O ATOM 0 H GLY A 25 -3.001 -0.790 -8.029 1.00 0.47 H new ATOM 0 HA2 GLY A 25 -2.383 -1.817 -9.938 1.00 0.48 H new ATOM 0 HA3 GLY A 25 -1.474 -0.394 -10.405 1.00 0.48 H new ATOM 392 N THR A 26 -0.455 -2.753 -8.275 1.00 0.42 N ATOM 393 CA THR A 26 0.555 -3.792 -8.118 1.00 0.50 C ATOM 394 C THR A 26 -0.206 -5.119 -8.043 1.00 0.51 C ATOM 395 O THR A 26 -1.437 -5.133 -8.139 1.00 0.55 O ATOM 396 CB THR A 26 1.426 -3.538 -6.879 1.00 0.57 C ATOM 397 OG1 THR A 26 2.355 -4.581 -6.692 1.00 0.69 O ATOM 398 CG2 THR A 26 0.586 -3.469 -5.600 1.00 0.50 C ATOM 0 H THR A 26 -1.238 -2.837 -7.627 1.00 0.42 H new ATOM 0 HA THR A 26 1.252 -3.805 -8.956 1.00 0.50 H new ATOM 0 HB THR A 26 1.930 -2.588 -7.057 1.00 0.57 H new ATOM 0 HG1 THR A 26 3.141 -4.238 -6.217 1.00 0.69 H new ATOM 0 HG21 THR A 26 1.238 -3.288 -4.746 1.00 0.50 H new ATOM 0 HG22 THR A 26 -0.137 -2.657 -5.683 1.00 0.50 H new ATOM 0 HG23 THR A 26 0.058 -4.412 -5.460 1.00 0.50 H new ATOM 406 N THR A 27 0.508 -6.226 -7.852 1.00 0.60 N ATOM 407 CA THR A 27 -0.114 -7.533 -7.759 1.00 0.62 C ATOM 408 C THR A 27 -0.757 -7.692 -6.382 1.00 0.48 C ATOM 409 O THR A 27 -0.281 -7.122 -5.395 1.00 0.46 O ATOM 410 CB THR A 27 0.883 -8.652 -8.109 1.00 0.71 C ATOM 411 OG1 THR A 27 1.952 -8.736 -7.187 1.00 0.78 O ATOM 412 CG2 THR A 27 1.468 -8.421 -9.505 1.00 1.06 C ATOM 0 H THR A 27 1.524 -6.237 -7.759 1.00 0.60 H new ATOM 0 HA THR A 27 -0.910 -7.618 -8.499 1.00 0.62 H new ATOM 0 HB THR A 27 0.323 -9.587 -8.072 1.00 0.71 H new ATOM 0 HG1 THR A 27 2.556 -9.461 -7.451 1.00 0.78 H new ATOM 0 HG21 THR A 27 2.172 -9.219 -9.741 1.00 1.06 H new ATOM 0 HG22 THR A 27 0.664 -8.417 -10.241 1.00 1.06 H new ATOM 0 HG23 THR A 27 1.986 -7.462 -9.528 1.00 1.06 H new ATOM 420 N GLN A 28 -1.827 -8.480 -6.289 1.00 0.53 N ATOM 421 CA GLN A 28 -2.417 -8.797 -5.000 1.00 0.50 C ATOM 422 C GLN A 28 -1.348 -9.462 -4.129 1.00 0.45 C ATOM 423 O GLN A 28 -1.171 -9.089 -2.971 1.00 0.45 O ATOM 424 CB GLN A 28 -3.672 -9.661 -5.187 1.00 0.68 C ATOM 425 CG GLN A 28 -4.421 -9.989 -3.889 1.00 1.02 C ATOM 426 CD GLN A 28 -5.192 -8.800 -3.334 1.00 1.25 C ATOM 427 OE1 GLN A 28 -6.417 -8.773 -3.361 1.00 2.12 O ATOM 428 NE2 GLN A 28 -4.490 -7.802 -2.816 1.00 2.31 N ATOM 0 H GLN A 28 -2.297 -8.906 -7.088 1.00 0.53 H new ATOM 0 HA GLN A 28 -2.750 -7.893 -4.489 1.00 0.50 H new ATOM 0 HB2 GLN A 28 -4.354 -9.146 -5.864 1.00 0.68 H new ATOM 0 HB3 GLN A 28 -3.386 -10.594 -5.672 1.00 0.68 H new ATOM 0 HG2 GLN A 28 -5.113 -10.811 -4.072 1.00 1.02 H new ATOM 0 HG3 GLN A 28 -3.707 -10.334 -3.141 1.00 1.02 H new ATOM 0 HE21 GLN A 28 -3.471 -7.847 -2.805 1.00 2.31 H new ATOM 0 HE22 GLN A 28 -4.969 -6.989 -2.429 1.00 2.31 H new ATOM 437 N GLN A 29 -0.594 -10.399 -4.710 1.00 0.50 N ATOM 438 CA GLN A 29 0.561 -10.998 -4.061 1.00 0.55 C ATOM 439 C GLN A 29 1.497 -9.930 -3.485 1.00 0.51 C ATOM 440 O GLN A 29 1.946 -10.051 -2.351 1.00 0.57 O ATOM 441 CB GLN A 29 1.268 -11.961 -5.007 1.00 0.70 C ATOM 442 CG GLN A 29 1.986 -13.109 -4.284 1.00 2.03 C ATOM 443 CD GLN A 29 3.169 -12.660 -3.432 1.00 3.80 C ATOM 444 OE1 GLN A 29 3.239 -12.922 -2.238 1.00 5.12 O ATOM 445 NE2 GLN A 29 4.142 -12.006 -4.048 1.00 4.81 N ATOM 0 H GLN A 29 -0.773 -10.760 -5.647 1.00 0.50 H new ATOM 0 HA GLN A 29 0.216 -11.585 -3.210 1.00 0.55 H new ATOM 0 HB2 GLN A 29 0.538 -12.378 -5.701 1.00 0.70 H new ATOM 0 HB3 GLN A 29 1.993 -11.407 -5.603 1.00 0.70 H new ATOM 0 HG2 GLN A 29 1.270 -13.629 -3.648 1.00 2.03 H new ATOM 0 HG3 GLN A 29 2.336 -13.829 -5.024 1.00 2.03 H new ATOM 0 HE21 GLN A 29 4.065 -11.797 -5.043 1.00 4.81 H new ATOM 0 HE22 GLN A 29 4.968 -11.711 -3.527 1.00 4.81 H new ATOM 454 N SER A 30 1.806 -8.871 -4.235 1.00 0.46 N ATOM 455 CA SER A 30 2.723 -7.861 -3.759 1.00 0.48 C ATOM 456 C SER A 30 2.156 -7.183 -2.500 1.00 0.46 C ATOM 457 O SER A 30 2.909 -6.863 -1.582 1.00 0.51 O ATOM 458 CB SER A 30 2.956 -6.861 -4.889 1.00 0.52 C ATOM 459 OG SER A 30 4.219 -7.090 -5.492 1.00 0.97 O ATOM 0 H SER A 30 1.432 -8.700 -5.168 1.00 0.46 H new ATOM 0 HA SER A 30 3.677 -8.306 -3.477 1.00 0.48 H new ATOM 0 HB2 SER A 30 2.167 -6.953 -5.635 1.00 0.52 H new ATOM 0 HB3 SER A 30 2.910 -5.844 -4.500 1.00 0.52 H new ATOM 0 HG SER A 30 4.292 -6.557 -6.311 1.00 0.97 H new ATOM 465 N ILE A 31 0.841 -6.953 -2.440 1.00 0.45 N ATOM 466 CA ILE A 31 0.217 -6.449 -1.222 1.00 0.44 C ATOM 467 C ILE A 31 0.453 -7.437 -0.080 1.00 0.50 C ATOM 468 O ILE A 31 0.894 -7.014 0.988 1.00 0.56 O ATOM 469 CB ILE A 31 -1.270 -6.111 -1.448 1.00 0.43 C ATOM 470 CG1 ILE A 31 -1.457 -5.000 -2.497 1.00 0.56 C ATOM 471 CG2 ILE A 31 -1.999 -5.714 -0.158 1.00 0.55 C ATOM 472 CD1 ILE A 31 -0.588 -3.755 -2.309 1.00 0.91 C ATOM 0 H ILE A 31 0.196 -7.107 -3.215 1.00 0.45 H new ATOM 0 HA ILE A 31 0.683 -5.506 -0.936 1.00 0.44 H new ATOM 0 HB ILE A 31 -1.716 -7.034 -1.819 1.00 0.43 H new ATOM 0 HG12 ILE A 31 -1.252 -5.418 -3.482 1.00 0.56 H new ATOM 0 HG13 ILE A 31 -2.503 -4.694 -2.492 1.00 0.56 H new ATOM 0 HG21 ILE A 31 -3.041 -5.488 -0.384 1.00 0.55 H new ATOM 0 HG22 ILE A 31 -1.952 -6.538 0.555 1.00 0.55 H new ATOM 0 HG23 ILE A 31 -1.522 -4.834 0.273 1.00 0.55 H new ATOM 0 HD11 ILE A 31 -0.802 -3.039 -3.103 1.00 0.91 H new ATOM 0 HD12 ILE A 31 -0.807 -3.301 -1.342 1.00 0.91 H new ATOM 0 HD13 ILE A 31 0.464 -4.037 -2.348 1.00 0.91 H new ATOM 484 N GLU A 32 0.195 -8.731 -0.291 1.00 0.53 N ATOM 485 CA GLU A 32 0.448 -9.737 0.735 1.00 0.62 C ATOM 486 C GLU A 32 1.891 -9.615 1.241 1.00 0.61 C ATOM 487 O GLU A 32 2.119 -9.402 2.431 1.00 0.73 O ATOM 488 CB GLU A 32 0.094 -11.129 0.194 1.00 0.77 C ATOM 489 CG GLU A 32 0.304 -12.252 1.219 1.00 1.15 C ATOM 490 CD GLU A 32 1.514 -13.088 0.863 1.00 2.42 C ATOM 491 OE1 GLU A 32 2.633 -12.660 1.204 1.00 3.56 O ATOM 492 OE2 GLU A 32 1.319 -14.171 0.268 1.00 3.25 O ATOM 0 H GLU A 32 -0.187 -9.102 -1.161 1.00 0.53 H new ATOM 0 HA GLU A 32 -0.193 -9.572 1.601 1.00 0.62 H new ATOM 0 HB2 GLU A 32 -0.947 -11.131 -0.129 1.00 0.77 H new ATOM 0 HB3 GLU A 32 0.701 -11.333 -0.688 1.00 0.77 H new ATOM 0 HG2 GLU A 32 0.433 -11.823 2.213 1.00 1.15 H new ATOM 0 HG3 GLU A 32 -0.582 -12.885 1.257 1.00 1.15 H new ATOM 499 N GLN A 33 2.863 -9.656 0.330 1.00 0.62 N ATOM 500 CA GLN A 33 4.272 -9.532 0.663 1.00 0.74 C ATOM 501 C GLN A 33 4.539 -8.265 1.479 1.00 0.67 C ATOM 502 O GLN A 33 5.275 -8.297 2.468 1.00 0.74 O ATOM 503 CB GLN A 33 5.104 -9.585 -0.625 1.00 0.94 C ATOM 504 CG GLN A 33 6.612 -9.499 -0.341 1.00 1.54 C ATOM 505 CD GLN A 33 7.149 -8.074 -0.415 1.00 3.26 C ATOM 506 OE1 GLN A 33 7.544 -7.488 0.592 1.00 4.46 O ATOM 507 NE2 GLN A 33 7.203 -7.510 -1.614 1.00 4.15 N ATOM 0 H GLN A 33 2.687 -9.777 -0.667 1.00 0.62 H new ATOM 0 HA GLN A 33 4.571 -10.368 1.295 1.00 0.74 H new ATOM 0 HB2 GLN A 33 4.888 -10.511 -1.158 1.00 0.94 H new ATOM 0 HB3 GLN A 33 4.811 -8.764 -1.280 1.00 0.94 H new ATOM 0 HG2 GLN A 33 6.814 -9.907 0.649 1.00 1.54 H new ATOM 0 HG3 GLN A 33 7.148 -10.122 -1.058 1.00 1.54 H new ATOM 0 HE21 GLN A 33 6.869 -8.019 -2.432 1.00 4.15 H new ATOM 0 HE22 GLN A 33 7.579 -6.568 -1.718 1.00 4.15 H new ATOM 516 N LEU A 34 3.967 -7.136 1.067 1.00 0.65 N ATOM 517 CA LEU A 34 4.140 -5.897 1.800 1.00 0.70 C ATOM 518 C LEU A 34 3.497 -5.963 3.187 1.00 0.66 C ATOM 519 O LEU A 34 4.045 -5.396 4.129 1.00 0.83 O ATOM 520 CB LEU A 34 3.684 -4.693 0.999 1.00 0.90 C ATOM 521 CG LEU A 34 4.398 -3.443 1.547 1.00 1.10 C ATOM 522 CD1 LEU A 34 5.911 -3.396 1.263 1.00 2.26 C ATOM 523 CD2 LEU A 34 3.759 -2.251 0.876 1.00 2.04 C ATOM 0 H LEU A 34 3.384 -7.059 0.234 1.00 0.65 H new ATOM 0 HA LEU A 34 5.210 -5.765 1.962 1.00 0.70 H new ATOM 0 HB2 LEU A 34 3.917 -4.830 -0.057 1.00 0.90 H new ATOM 0 HB3 LEU A 34 2.603 -4.575 1.074 1.00 0.90 H new ATOM 0 HG LEU A 34 4.293 -3.452 2.632 1.00 1.10 H new ATOM 0 HD11 LEU A 34 6.332 -2.483 1.684 1.00 2.26 H new ATOM 0 HD12 LEU A 34 6.394 -4.261 1.718 1.00 2.26 H new ATOM 0 HD13 LEU A 34 6.080 -3.411 0.186 1.00 2.26 H new ATOM 0 HD21 LEU A 34 4.232 -1.336 1.232 1.00 2.04 H new ATOM 0 HD22 LEU A 34 3.887 -2.329 -0.204 1.00 2.04 H new ATOM 0 HD23 LEU A 34 2.696 -2.226 1.114 1.00 2.04 H new ATOM 535 N GLU A 35 2.349 -6.625 3.339 1.00 0.64 N ATOM 536 CA GLU A 35 1.721 -6.799 4.648 1.00 0.82 C ATOM 537 C GLU A 35 2.648 -7.626 5.539 1.00 0.86 C ATOM 538 O GLU A 35 2.943 -7.270 6.678 1.00 1.19 O ATOM 539 CB GLU A 35 0.316 -7.412 4.520 1.00 1.01 C ATOM 540 CG GLU A 35 -0.682 -6.715 5.459 1.00 1.77 C ATOM 541 CD GLU A 35 -0.185 -6.638 6.891 1.00 2.82 C ATOM 542 OE1 GLU A 35 -0.041 -7.704 7.519 1.00 3.53 O ATOM 543 OE2 GLU A 35 0.083 -5.512 7.361 1.00 4.08 O ATOM 0 H GLU A 35 1.834 -7.051 2.568 1.00 0.64 H new ATOM 0 HA GLU A 35 1.576 -5.826 5.117 1.00 0.82 H new ATOM 0 HB2 GLU A 35 -0.029 -7.326 3.490 1.00 1.01 H new ATOM 0 HB3 GLU A 35 0.358 -8.476 4.754 1.00 1.01 H new ATOM 0 HG2 GLU A 35 -0.877 -5.707 5.092 1.00 1.77 H new ATOM 0 HG3 GLU A 35 -1.631 -7.251 5.437 1.00 1.77 H new ATOM 550 N ASN A 36 3.201 -8.685 4.956 1.00 0.79 N ATOM 551 CA ASN A 36 4.191 -9.535 5.593 1.00 1.03 C ATOM 552 C ASN A 36 5.449 -8.701 5.873 1.00 1.11 C ATOM 553 O ASN A 36 6.208 -9.000 6.792 1.00 1.59 O ATOM 554 CB ASN A 36 4.444 -10.728 4.656 1.00 1.23 C ATOM 555 CG ASN A 36 5.464 -11.741 5.157 1.00 1.76 C ATOM 556 OD1 ASN A 36 5.975 -11.672 6.272 1.00 2.26 O ATOM 557 ND2 ASN A 36 5.786 -12.731 4.340 1.00 2.55 N ATOM 0 H ASN A 36 2.966 -8.979 4.008 1.00 0.79 H new ATOM 0 HA ASN A 36 3.856 -9.927 6.553 1.00 1.03 H new ATOM 0 HB2 ASN A 36 3.498 -11.243 4.486 1.00 1.23 H new ATOM 0 HB3 ASN A 36 4.778 -10.347 3.691 1.00 1.23 H new ATOM 0 HD21 ASN A 36 6.459 -13.438 4.636 1.00 2.55 H new ATOM 0 HD22 ASN A 36 5.361 -12.787 3.414 1.00 2.55 H new ATOM 564 N GLY A 37 5.647 -7.599 5.150 1.00 1.02 N ATOM 565 CA GLY A 37 6.605 -6.559 5.489 1.00 1.39 C ATOM 566 C GLY A 37 8.022 -7.031 5.220 1.00 1.59 C ATOM 567 O GLY A 37 8.976 -6.587 5.863 1.00 2.18 O ATOM 0 H GLY A 37 5.131 -7.405 4.292 1.00 1.02 H new ATOM 0 HA2 GLY A 37 6.398 -5.662 4.906 1.00 1.39 H new ATOM 0 HA3 GLY A 37 6.499 -6.288 6.539 1.00 1.39 H new ATOM 571 N LYS A 38 8.168 -7.941 4.263 1.00 1.50 N ATOM 572 CA LYS A 38 9.448 -8.512 3.917 1.00 1.99 C ATOM 573 C LYS A 38 10.350 -7.395 3.388 1.00 1.93 C ATOM 574 O LYS A 38 11.436 -7.138 3.914 1.00 2.82 O ATOM 575 CB LYS A 38 9.183 -9.615 2.891 1.00 2.41 C ATOM 576 CG LYS A 38 10.433 -10.410 2.525 1.00 3.57 C ATOM 577 CD LYS A 38 10.131 -11.253 1.283 1.00 4.23 C ATOM 578 CE LYS A 38 9.015 -12.294 1.452 1.00 4.42 C ATOM 579 NZ LYS A 38 9.292 -13.267 2.526 1.00 4.72 N ATOM 0 H LYS A 38 7.392 -8.300 3.707 1.00 1.50 H new ATOM 0 HA LYS A 38 9.964 -8.955 4.769 1.00 1.99 H new ATOM 0 HB2 LYS A 38 8.430 -10.297 3.287 1.00 2.41 H new ATOM 0 HB3 LYS A 38 8.767 -9.169 1.988 1.00 2.41 H new ATOM 0 HG2 LYS A 38 11.267 -9.735 2.330 1.00 3.57 H new ATOM 0 HG3 LYS A 38 10.729 -11.052 3.355 1.00 3.57 H new ATOM 0 HD2 LYS A 38 9.860 -10.583 0.467 1.00 4.23 H new ATOM 0 HD3 LYS A 38 11.044 -11.768 0.983 1.00 4.23 H new ATOM 0 HE2 LYS A 38 8.077 -11.782 1.667 1.00 4.42 H new ATOM 0 HE3 LYS A 38 8.879 -12.828 0.512 1.00 4.42 H new ATOM 0 HZ1 LYS A 38 8.505 -13.944 2.593 1.00 4.72 H new ATOM 0 HZ2 LYS A 38 10.172 -13.779 2.312 1.00 4.72 H new ATOM 0 HZ3 LYS A 38 9.395 -12.765 3.431 1.00 4.72 H new ATOM 593 N THR A 39 9.882 -6.736 2.335 1.00 1.42 N ATOM 594 CA THR A 39 10.553 -5.604 1.729 1.00 1.48 C ATOM 595 C THR A 39 10.239 -4.319 2.506 1.00 1.29 C ATOM 596 O THR A 39 9.184 -4.220 3.130 1.00 1.44 O ATOM 597 CB THR A 39 10.133 -5.562 0.262 1.00 2.05 C ATOM 598 OG1 THR A 39 10.633 -6.721 -0.387 1.00 2.94 O ATOM 599 CG2 THR A 39 10.612 -4.326 -0.490 1.00 1.97 C ATOM 0 H THR A 39 9.007 -6.983 1.873 1.00 1.42 H new ATOM 0 HA THR A 39 11.638 -5.700 1.771 1.00 1.48 H new ATOM 0 HB THR A 39 9.044 -5.524 0.250 1.00 2.05 H new ATOM 0 HG1 THR A 39 10.369 -6.707 -1.331 1.00 2.94 H new ATOM 0 HG21 THR A 39 10.271 -4.375 -1.524 1.00 1.97 H new ATOM 0 HG22 THR A 39 10.207 -3.432 -0.016 1.00 1.97 H new ATOM 0 HG23 THR A 39 11.701 -4.286 -0.468 1.00 1.97 H new ATOM 607 N LYS A 40 11.153 -3.341 2.469 1.00 1.36 N ATOM 608 CA LYS A 40 10.905 -1.985 2.953 1.00 1.51 C ATOM 609 C LYS A 40 10.528 -1.040 1.809 1.00 1.38 C ATOM 610 O LYS A 40 9.537 -0.324 1.909 1.00 1.59 O ATOM 611 CB LYS A 40 12.091 -1.459 3.773 1.00 1.85 C ATOM 612 CG LYS A 40 12.286 -2.332 5.021 1.00 2.26 C ATOM 613 CD LYS A 40 13.049 -1.642 6.161 1.00 2.83 C ATOM 614 CE LYS A 40 14.513 -1.316 5.837 1.00 3.98 C ATOM 615 NZ LYS A 40 14.687 -0.052 5.099 1.00 4.74 N ATOM 0 H LYS A 40 12.094 -3.474 2.098 1.00 1.36 H new ATOM 0 HA LYS A 40 10.047 -2.024 3.624 1.00 1.51 H new ATOM 0 HB2 LYS A 40 12.997 -1.467 3.167 1.00 1.85 H new ATOM 0 HB3 LYS A 40 11.913 -0.424 4.066 1.00 1.85 H new ATOM 0 HG2 LYS A 40 11.308 -2.642 5.389 1.00 2.26 H new ATOM 0 HG3 LYS A 40 12.822 -3.238 4.737 1.00 2.26 H new ATOM 0 HD2 LYS A 40 12.532 -0.718 6.421 1.00 2.83 H new ATOM 0 HD3 LYS A 40 13.018 -2.283 7.042 1.00 2.83 H new ATOM 0 HE2 LYS A 40 15.079 -1.265 6.767 1.00 3.98 H new ATOM 0 HE3 LYS A 40 14.937 -2.131 5.250 1.00 3.98 H new ATOM 0 HZ1 LYS A 40 15.662 0.288 5.219 1.00 4.74 H new ATOM 0 HZ2 LYS A 40 14.497 -0.211 4.089 1.00 4.74 H new ATOM 0 HZ3 LYS A 40 14.024 0.660 5.468 1.00 4.74 H new ATOM 629 N ARG A 41 11.308 -1.028 0.728 1.00 1.22 N ATOM 630 CA ARG A 41 11.013 -0.242 -0.469 1.00 1.18 C ATOM 631 C ARG A 41 10.698 -1.191 -1.630 1.00 1.20 C ATOM 632 O ARG A 41 11.621 -1.748 -2.230 1.00 1.28 O ATOM 633 CB ARG A 41 12.176 0.703 -0.785 1.00 1.27 C ATOM 634 CG ARG A 41 11.864 1.601 -1.991 1.00 1.87 C ATOM 635 CD ARG A 41 12.834 2.783 -1.947 1.00 1.70 C ATOM 636 NE ARG A 41 12.788 3.622 -3.156 1.00 3.05 N ATOM 637 CZ ARG A 41 13.819 3.709 -4.010 1.00 3.87 C ATOM 638 NH1 ARG A 41 14.617 2.659 -4.201 1.00 4.41 N ATOM 639 NH2 ARG A 41 14.065 4.871 -4.616 1.00 4.99 N ATOM 0 H ARG A 41 12.170 -1.569 0.658 1.00 1.22 H new ATOM 0 HA ARG A 41 10.137 0.384 -0.300 1.00 1.18 H new ATOM 0 HB2 ARG A 41 12.388 1.323 0.086 1.00 1.27 H new ATOM 0 HB3 ARG A 41 13.074 0.120 -0.988 1.00 1.27 H new ATOM 0 HG2 ARG A 41 11.978 1.046 -2.922 1.00 1.87 H new ATOM 0 HG3 ARG A 41 10.832 1.950 -1.952 1.00 1.87 H new ATOM 0 HD2 ARG A 41 12.605 3.399 -1.077 1.00 1.70 H new ATOM 0 HD3 ARG A 41 13.848 2.407 -1.813 1.00 1.70 H new ATOM 0 HE ARG A 41 11.942 4.157 -3.351 1.00 3.05 H new ATOM 0 HH11 ARG A 41 14.444 1.789 -3.698 1.00 4.41 H new ATOM 0 HH12 ARG A 41 15.401 2.726 -4.850 1.00 4.41 H new ATOM 0 HH21 ARG A 41 13.473 5.680 -4.428 1.00 4.99 H new ATOM 0 HH22 ARG A 41 14.846 4.951 -5.268 1.00 4.99 H new ATOM 653 N PRO A 42 9.413 -1.434 -1.919 1.00 1.21 N ATOM 654 CA PRO A 42 8.974 -2.245 -3.037 1.00 1.28 C ATOM 655 C PRO A 42 8.872 -1.376 -4.290 1.00 1.07 C ATOM 656 O PRO A 42 8.772 -0.150 -4.207 1.00 1.11 O ATOM 657 CB PRO A 42 7.592 -2.729 -2.614 1.00 1.49 C ATOM 658 CG PRO A 42 7.027 -1.517 -1.867 1.00 1.39 C ATOM 659 CD PRO A 42 8.265 -0.891 -1.217 1.00 1.22 C ATOM 0 HA PRO A 42 9.653 -3.066 -3.269 1.00 1.28 H new ATOM 0 HB2 PRO A 42 6.977 -2.999 -3.472 1.00 1.49 H new ATOM 0 HB3 PRO A 42 7.649 -3.609 -1.974 1.00 1.49 H new ATOM 0 HG2 PRO A 42 6.534 -0.821 -2.546 1.00 1.39 H new ATOM 0 HG3 PRO A 42 6.288 -1.813 -1.122 1.00 1.39 H new ATOM 0 HD2 PRO A 42 8.239 0.196 -1.297 1.00 1.22 H new ATOM 0 HD3 PRO A 42 8.310 -1.131 -0.155 1.00 1.22 H new ATOM 667 N ARG A 43 8.805 -2.006 -5.461 1.00 1.13 N ATOM 668 CA ARG A 43 8.632 -1.319 -6.732 1.00 1.14 C ATOM 669 C ARG A 43 7.160 -0.968 -6.961 1.00 1.52 C ATOM 670 O ARG A 43 6.591 -1.183 -8.031 1.00 3.09 O ATOM 671 CB ARG A 43 9.218 -2.181 -7.847 1.00 1.29 C ATOM 672 CG ARG A 43 9.034 -1.542 -9.222 1.00 2.58 C ATOM 673 CD ARG A 43 10.247 -1.730 -10.109 1.00 3.25 C ATOM 674 NE ARG A 43 11.329 -0.826 -9.707 1.00 3.87 N ATOM 675 CZ ARG A 43 12.523 -0.828 -10.311 1.00 4.84 C ATOM 676 NH1 ARG A 43 12.764 -1.708 -11.285 1.00 5.12 N ATOM 677 NH2 ARG A 43 13.453 0.049 -9.948 1.00 6.04 N ATOM 0 H ARG A 43 8.870 -3.020 -5.551 1.00 1.13 H new ATOM 0 HA ARG A 43 9.171 -0.371 -6.724 1.00 1.14 H new ATOM 0 HB2 ARG A 43 10.280 -2.341 -7.661 1.00 1.29 H new ATOM 0 HB3 ARG A 43 8.741 -3.161 -7.836 1.00 1.29 H new ATOM 0 HG2 ARG A 43 8.160 -1.976 -9.708 1.00 2.58 H new ATOM 0 HG3 ARG A 43 8.836 -0.477 -9.102 1.00 2.58 H new ATOM 0 HD2 ARG A 43 10.589 -2.763 -10.051 1.00 3.25 H new ATOM 0 HD3 ARG A 43 9.976 -1.542 -11.148 1.00 3.25 H new ATOM 0 HE ARG A 43 11.166 -0.173 -8.941 1.00 3.87 H new ATOM 0 HH11 ARG A 43 12.041 -2.372 -11.563 1.00 5.12 H new ATOM 0 HH12 ARG A 43 13.671 -1.717 -11.751 1.00 5.12 H new ATOM 0 HH21 ARG A 43 13.257 0.724 -9.209 1.00 6.04 H new ATOM 0 HH22 ARG A 43 14.363 0.047 -10.409 1.00 6.04 H new ATOM 691 N PHE A 44 6.537 -0.385 -5.951 1.00 0.46 N ATOM 692 CA PHE A 44 5.267 0.292 -6.093 1.00 0.59 C ATOM 693 C PHE A 44 5.107 1.325 -4.984 1.00 0.61 C ATOM 694 O PHE A 44 3.999 1.766 -4.721 1.00 0.49 O ATOM 695 CB PHE A 44 4.112 -0.714 -6.169 1.00 0.68 C ATOM 696 CG PHE A 44 4.123 -1.781 -5.093 1.00 0.65 C ATOM 697 CD1 PHE A 44 4.812 -2.989 -5.309 1.00 2.32 C ATOM 698 CD2 PHE A 44 3.411 -1.583 -3.896 1.00 2.44 C ATOM 699 CE1 PHE A 44 4.780 -3.999 -4.333 1.00 2.34 C ATOM 700 CE2 PHE A 44 3.344 -2.612 -2.942 1.00 2.45 C ATOM 701 CZ PHE A 44 4.051 -3.810 -3.147 1.00 0.77 C ATOM 0 H PHE A 44 6.906 -0.370 -5.000 1.00 0.46 H new ATOM 0 HA PHE A 44 5.243 0.835 -7.038 1.00 0.59 H new ATOM 0 HB2 PHE A 44 3.170 -0.169 -6.110 1.00 0.68 H new ATOM 0 HB3 PHE A 44 4.137 -1.201 -7.144 1.00 0.68 H new ATOM 0 HD1 PHE A 44 5.365 -3.139 -6.224 1.00 2.32 H new ATOM 0 HD2 PHE A 44 2.916 -0.641 -3.711 1.00 2.44 H new ATOM 0 HE1 PHE A 44 5.317 -4.922 -4.495 1.00 2.34 H new ATOM 0 HE2 PHE A 44 2.749 -2.483 -2.050 1.00 2.45 H new ATOM 0 HZ PHE A 44 4.034 -4.584 -2.394 1.00 0.77 H new ATOM 711 N LEU A 45 6.198 1.728 -4.326 1.00 0.81 N ATOM 712 CA LEU A 45 6.176 2.754 -3.293 1.00 0.79 C ATOM 713 C LEU A 45 5.588 4.074 -3.827 1.00 0.61 C ATOM 714 O LEU A 45 4.611 4.551 -3.251 1.00 0.45 O ATOM 715 CB LEU A 45 7.563 2.838 -2.631 1.00 1.19 C ATOM 716 CG LEU A 45 7.567 3.021 -1.103 1.00 1.38 C ATOM 717 CD1 LEU A 45 7.315 4.483 -0.783 1.00 0.69 C ATOM 718 CD2 LEU A 45 6.586 2.156 -0.299 1.00 2.17 C ATOM 0 H LEU A 45 7.127 1.345 -4.501 1.00 0.81 H new ATOM 0 HA LEU A 45 5.489 2.488 -2.489 1.00 0.79 H new ATOM 0 HB2 LEU A 45 8.114 1.929 -2.870 1.00 1.19 H new ATOM 0 HB3 LEU A 45 8.108 3.669 -3.079 1.00 1.19 H new ATOM 0 HG LEU A 45 8.552 2.678 -0.788 1.00 1.38 H new ATOM 0 HD11 LEU A 45 7.316 4.624 0.298 1.00 0.69 H new ATOM 0 HD12 LEU A 45 8.100 5.094 -1.229 1.00 0.69 H new ATOM 0 HD13 LEU A 45 6.348 4.783 -1.187 1.00 0.69 H new ATOM 0 HD21 LEU A 45 6.689 2.381 0.763 1.00 2.17 H new ATOM 0 HD22 LEU A 45 5.566 2.370 -0.618 1.00 2.17 H new ATOM 0 HD23 LEU A 45 6.806 1.102 -0.470 1.00 2.17 H new ATOM 730 N PRO A 46 6.111 4.676 -4.912 1.00 0.76 N ATOM 731 CA PRO A 46 5.528 5.901 -5.443 1.00 0.79 C ATOM 732 C PRO A 46 4.062 5.721 -5.865 1.00 0.64 C ATOM 733 O PRO A 46 3.230 6.565 -5.523 1.00 0.67 O ATOM 734 CB PRO A 46 6.448 6.377 -6.569 1.00 1.05 C ATOM 735 CG PRO A 46 7.279 5.151 -6.937 1.00 1.18 C ATOM 736 CD PRO A 46 7.307 4.311 -5.661 1.00 1.02 C ATOM 0 HA PRO A 46 5.472 6.671 -4.674 1.00 0.79 H new ATOM 0 HB2 PRO A 46 5.874 6.737 -7.423 1.00 1.05 H new ATOM 0 HB3 PRO A 46 7.082 7.201 -6.241 1.00 1.05 H new ATOM 0 HG2 PRO A 46 6.830 4.601 -7.764 1.00 1.18 H new ATOM 0 HG3 PRO A 46 8.285 5.432 -7.249 1.00 1.18 H new ATOM 0 HD2 PRO A 46 7.311 3.246 -5.895 1.00 1.02 H new ATOM 0 HD3 PRO A 46 8.207 4.513 -5.081 1.00 1.02 H new ATOM 744 N GLU A 47 3.718 4.641 -6.575 1.00 0.53 N ATOM 745 CA GLU A 47 2.325 4.336 -6.882 1.00 0.38 C ATOM 746 C GLU A 47 1.469 4.324 -5.613 1.00 0.35 C ATOM 747 O GLU A 47 0.461 5.017 -5.522 1.00 0.54 O ATOM 748 CB GLU A 47 2.215 2.988 -7.606 1.00 0.33 C ATOM 749 CG GLU A 47 2.876 2.999 -8.992 1.00 0.61 C ATOM 750 CD GLU A 47 4.250 2.372 -8.993 1.00 1.72 C ATOM 751 OE1 GLU A 47 5.142 2.906 -8.300 1.00 3.10 O ATOM 752 OE2 GLU A 47 4.426 1.359 -9.704 1.00 2.51 O ATOM 0 H GLU A 47 4.388 3.967 -6.946 1.00 0.53 H new ATOM 0 HA GLU A 47 1.950 5.120 -7.539 1.00 0.38 H new ATOM 0 HB2 GLU A 47 2.678 2.214 -6.994 1.00 0.33 H new ATOM 0 HB3 GLU A 47 1.163 2.723 -7.713 1.00 0.33 H new ATOM 0 HG2 GLU A 47 2.238 2.466 -9.697 1.00 0.61 H new ATOM 0 HG3 GLU A 47 2.951 4.028 -9.345 1.00 0.61 H new ATOM 759 N LEU A 48 1.867 3.542 -4.615 1.00 0.26 N ATOM 760 CA LEU A 48 1.146 3.411 -3.357 1.00 0.29 C ATOM 761 C LEU A 48 0.949 4.789 -2.732 1.00 0.31 C ATOM 762 O LEU A 48 -0.120 5.117 -2.212 1.00 0.37 O ATOM 763 CB LEU A 48 1.919 2.473 -2.419 1.00 0.34 C ATOM 764 CG LEU A 48 1.089 1.765 -1.337 1.00 0.44 C ATOM 765 CD1 LEU A 48 2.070 1.001 -0.446 1.00 0.48 C ATOM 766 CD2 LEU A 48 0.194 2.688 -0.503 1.00 0.48 C ATOM 0 H LEU A 48 2.713 2.973 -4.660 1.00 0.26 H new ATOM 0 HA LEU A 48 0.161 2.978 -3.534 1.00 0.29 H new ATOM 0 HB2 LEU A 48 2.413 1.713 -3.024 1.00 0.34 H new ATOM 0 HB3 LEU A 48 2.703 3.049 -1.928 1.00 0.34 H new ATOM 0 HG LEU A 48 0.384 1.100 -1.836 1.00 0.44 H new ATOM 0 HD11 LEU A 48 1.520 0.482 0.339 1.00 0.48 H new ATOM 0 HD12 LEU A 48 2.617 0.275 -1.047 1.00 0.48 H new ATOM 0 HD13 LEU A 48 2.773 1.701 0.006 1.00 0.48 H new ATOM 0 HD21 LEU A 48 -0.352 2.098 0.233 1.00 0.48 H new ATOM 0 HD22 LEU A 48 0.810 3.427 0.009 1.00 0.48 H new ATOM 0 HD23 LEU A 48 -0.514 3.197 -1.157 1.00 0.48 H new ATOM 778 N ALA A 49 1.984 5.621 -2.798 1.00 0.33 N ATOM 779 CA ALA A 49 1.899 6.965 -2.268 1.00 0.41 C ATOM 780 C ALA A 49 0.738 7.714 -2.920 1.00 0.47 C ATOM 781 O ALA A 49 -0.018 8.402 -2.244 1.00 0.55 O ATOM 782 CB ALA A 49 3.215 7.716 -2.479 1.00 0.50 C ATOM 0 H ALA A 49 2.885 5.383 -3.213 1.00 0.33 H new ATOM 0 HA ALA A 49 1.716 6.905 -1.195 1.00 0.41 H new ATOM 0 HB1 ALA A 49 3.128 8.724 -2.073 1.00 0.50 H new ATOM 0 HB2 ALA A 49 4.021 7.188 -1.970 1.00 0.50 H new ATOM 0 HB3 ALA A 49 3.435 7.772 -3.545 1.00 0.50 H new ATOM 788 N SER A 50 0.556 7.552 -4.229 1.00 0.46 N ATOM 789 CA SER A 50 -0.575 8.132 -4.928 1.00 0.47 C ATOM 790 C SER A 50 -1.854 7.456 -4.425 1.00 0.47 C ATOM 791 O SER A 50 -2.851 8.124 -4.161 1.00 0.59 O ATOM 792 CB SER A 50 -0.356 8.004 -6.445 1.00 0.52 C ATOM 793 OG SER A 50 -1.562 8.171 -7.164 1.00 1.97 O ATOM 0 H SER A 50 1.187 7.018 -4.826 1.00 0.46 H new ATOM 0 HA SER A 50 -0.675 9.198 -4.725 1.00 0.47 H new ATOM 0 HB2 SER A 50 0.369 8.750 -6.772 1.00 0.52 H new ATOM 0 HB3 SER A 50 0.069 7.026 -6.670 1.00 0.52 H new ATOM 0 HG SER A 50 -1.385 8.085 -8.124 1.00 1.97 H new ATOM 799 N ALA A 51 -1.812 6.137 -4.263 1.00 0.42 N ATOM 800 CA ALA A 51 -2.956 5.302 -3.955 1.00 0.44 C ATOM 801 C ALA A 51 -3.701 5.734 -2.691 1.00 0.45 C ATOM 802 O ALA A 51 -4.931 5.802 -2.727 1.00 0.55 O ATOM 803 CB ALA A 51 -2.515 3.843 -3.891 1.00 0.44 C ATOM 0 H ALA A 51 -0.945 5.606 -4.347 1.00 0.42 H new ATOM 0 HA ALA A 51 -3.681 5.422 -4.760 1.00 0.44 H new ATOM 0 HB1 ALA A 51 -3.374 3.213 -3.659 1.00 0.44 H new ATOM 0 HB2 ALA A 51 -2.097 3.547 -4.853 1.00 0.44 H new ATOM 0 HB3 ALA A 51 -1.759 3.725 -3.115 1.00 0.44 H new ATOM 809 N LEU A 52 -2.998 6.008 -1.581 1.00 0.46 N ATOM 810 CA LEU A 52 -3.619 6.672 -0.422 1.00 0.64 C ATOM 811 C LEU A 52 -3.448 8.200 -0.471 1.00 0.69 C ATOM 812 O LEU A 52 -4.071 8.902 0.321 1.00 0.94 O ATOM 813 CB LEU A 52 -3.223 6.071 0.954 1.00 0.76 C ATOM 814 CG LEU A 52 -4.280 5.138 1.588 1.00 1.59 C ATOM 815 CD1 LEU A 52 -5.607 5.861 1.865 1.00 3.36 C ATOM 816 CD2 LEU A 52 -4.588 3.857 0.811 1.00 1.09 C ATOM 0 H LEU A 52 -2.010 5.783 -1.461 1.00 0.46 H new ATOM 0 HA LEU A 52 -4.685 6.462 -0.513 1.00 0.64 H new ATOM 0 HB2 LEU A 52 -2.293 5.515 0.836 1.00 0.76 H new ATOM 0 HB3 LEU A 52 -3.020 6.889 1.646 1.00 0.76 H new ATOM 0 HG LEU A 52 -3.799 4.839 2.519 1.00 1.59 H new ATOM 0 HD11 LEU A 52 -6.316 5.163 2.310 1.00 3.36 H new ATOM 0 HD12 LEU A 52 -5.434 6.689 2.552 1.00 3.36 H new ATOM 0 HD13 LEU A 52 -6.014 6.245 0.930 1.00 3.36 H new ATOM 0 HD21 LEU A 52 -5.342 3.279 1.346 1.00 1.09 H new ATOM 0 HD22 LEU A 52 -4.963 4.114 -0.180 1.00 1.09 H new ATOM 0 HD23 LEU A 52 -3.679 3.264 0.712 1.00 1.09 H new ATOM 828 N GLY A 53 -2.636 8.740 -1.381 1.00 0.65 N ATOM 829 CA GLY A 53 -2.467 10.176 -1.556 1.00 0.79 C ATOM 830 C GLY A 53 -1.641 10.762 -0.415 1.00 0.82 C ATOM 831 O GLY A 53 -2.005 11.783 0.173 1.00 1.21 O ATOM 0 H GLY A 53 -2.072 8.183 -2.023 1.00 0.65 H new ATOM 0 HA2 GLY A 53 -1.976 10.377 -2.508 1.00 0.79 H new ATOM 0 HA3 GLY A 53 -3.443 10.661 -1.592 1.00 0.79 H new ATOM 835 N VAL A 54 -0.516 10.130 -0.101 1.00 0.55 N ATOM 836 CA VAL A 54 0.356 10.403 1.032 1.00 0.48 C ATOM 837 C VAL A 54 1.780 10.575 0.521 1.00 0.59 C ATOM 838 O VAL A 54 2.054 10.208 -0.619 1.00 0.76 O ATOM 839 CB VAL A 54 0.246 9.249 2.041 1.00 0.38 C ATOM 840 CG1 VAL A 54 -1.205 9.042 2.484 1.00 0.48 C ATOM 841 CG2 VAL A 54 0.716 7.936 1.390 1.00 0.36 C ATOM 0 H VAL A 54 -0.166 9.360 -0.672 1.00 0.55 H new ATOM 0 HA VAL A 54 0.062 11.321 1.541 1.00 0.48 H new ATOM 0 HB VAL A 54 0.866 9.507 2.900 1.00 0.38 H new ATOM 0 HG11 VAL A 54 -1.254 8.220 3.198 1.00 0.48 H new ATOM 0 HG12 VAL A 54 -1.575 9.953 2.954 1.00 0.48 H new ATOM 0 HG13 VAL A 54 -1.820 8.806 1.616 1.00 0.48 H new ATOM 0 HG21 VAL A 54 0.635 7.123 2.111 1.00 0.36 H new ATOM 0 HG22 VAL A 54 0.092 7.716 0.524 1.00 0.36 H new ATOM 0 HG23 VAL A 54 1.754 8.038 1.073 1.00 0.36 H new ATOM 851 N SER A 55 2.695 11.103 1.333 1.00 0.57 N ATOM 852 CA SER A 55 4.077 11.205 0.893 1.00 0.69 C ATOM 853 C SER A 55 4.711 9.816 0.804 1.00 0.56 C ATOM 854 O SER A 55 4.310 8.866 1.479 1.00 0.51 O ATOM 855 CB SER A 55 4.904 12.113 1.805 1.00 0.98 C ATOM 856 OG SER A 55 6.215 12.271 1.293 1.00 2.36 O ATOM 0 H SER A 55 2.509 11.456 2.272 1.00 0.57 H new ATOM 0 HA SER A 55 4.072 11.659 -0.098 1.00 0.69 H new ATOM 0 HB2 SER A 55 4.422 13.087 1.892 1.00 0.98 H new ATOM 0 HB3 SER A 55 4.948 11.688 2.808 1.00 0.98 H new ATOM 0 HG SER A 55 6.730 12.856 1.887 1.00 2.36 H new ATOM 862 N VAL A 56 5.765 9.759 0.007 1.00 0.67 N ATOM 863 CA VAL A 56 6.643 8.614 -0.177 1.00 0.61 C ATOM 864 C VAL A 56 7.442 8.465 1.115 1.00 0.66 C ATOM 865 O VAL A 56 7.564 7.365 1.651 1.00 0.68 O ATOM 866 CB VAL A 56 7.544 8.897 -1.396 1.00 0.63 C ATOM 867 CG1 VAL A 56 8.539 7.776 -1.710 1.00 0.67 C ATOM 868 CG2 VAL A 56 6.698 9.123 -2.659 1.00 0.70 C ATOM 0 H VAL A 56 6.048 10.557 -0.562 1.00 0.67 H new ATOM 0 HA VAL A 56 6.107 7.685 -0.371 1.00 0.61 H new ATOM 0 HB VAL A 56 8.107 9.789 -1.122 1.00 0.63 H new ATOM 0 HG11 VAL A 56 9.135 8.052 -2.580 1.00 0.67 H new ATOM 0 HG12 VAL A 56 9.196 7.622 -0.854 1.00 0.67 H new ATOM 0 HG13 VAL A 56 7.995 6.855 -1.920 1.00 0.67 H new ATOM 0 HG21 VAL A 56 7.355 9.321 -3.506 1.00 0.70 H new ATOM 0 HG22 VAL A 56 6.102 8.233 -2.862 1.00 0.70 H new ATOM 0 HG23 VAL A 56 6.036 9.976 -2.506 1.00 0.70 H new ATOM 878 N ASP A 57 7.944 9.585 1.645 1.00 0.75 N ATOM 879 CA ASP A 57 8.614 9.618 2.937 1.00 0.87 C ATOM 880 C ASP A 57 7.678 9.037 3.983 1.00 0.86 C ATOM 881 O ASP A 57 8.057 8.170 4.769 1.00 0.97 O ATOM 882 CB ASP A 57 8.929 11.054 3.367 1.00 1.05 C ATOM 883 CG ASP A 57 9.986 11.758 2.557 1.00 2.20 C ATOM 884 OD1 ASP A 57 10.861 11.096 1.964 1.00 3.84 O ATOM 885 OD2 ASP A 57 9.975 13.000 2.622 1.00 2.64 O ATOM 0 H ASP A 57 7.894 10.494 1.184 1.00 0.75 H new ATOM 0 HA ASP A 57 9.541 9.051 2.850 1.00 0.87 H new ATOM 0 HB2 ASP A 57 8.010 11.639 3.319 1.00 1.05 H new ATOM 0 HB3 ASP A 57 9.244 11.041 4.410 1.00 1.05 H new ATOM 890 N TRP A 58 6.445 9.551 4.004 1.00 0.74 N ATOM 891 CA TRP A 58 5.498 9.146 5.023 1.00 0.70 C ATOM 892 C TRP A 58 5.214 7.653 4.899 1.00 0.69 C ATOM 893 O TRP A 58 5.103 6.931 5.883 1.00 0.90 O ATOM 894 CB TRP A 58 4.200 9.967 5.037 1.00 0.69 C ATOM 895 CG TRP A 58 3.155 9.434 5.981 1.00 0.70 C ATOM 896 CD1 TRP A 58 3.014 9.722 7.299 1.00 0.87 C ATOM 897 CD2 TRP A 58 2.189 8.376 5.709 1.00 0.59 C ATOM 898 NE1 TRP A 58 2.022 8.935 7.842 1.00 0.85 N ATOM 899 CE2 TRP A 58 1.435 8.116 6.891 1.00 0.67 C ATOM 900 CE3 TRP A 58 1.915 7.572 4.582 1.00 0.53 C ATOM 901 CZ2 TRP A 58 0.402 7.159 6.914 1.00 0.64 C ATOM 902 CZ3 TRP A 58 0.962 6.543 4.633 1.00 0.56 C ATOM 903 CH2 TRP A 58 0.141 6.396 5.757 1.00 0.60 C ATOM 0 H TRP A 58 6.092 10.236 3.336 1.00 0.74 H new ATOM 0 HA TRP A 58 5.967 9.351 5.985 1.00 0.70 H new ATOM 0 HB2 TRP A 58 4.434 10.995 5.312 1.00 0.69 H new ATOM 0 HB3 TRP A 58 3.786 9.993 4.029 1.00 0.69 H new ATOM 0 HD1 TRP A 58 3.592 10.457 7.840 1.00 0.87 H new ATOM 0 HE1 TRP A 58 1.752 8.953 8.826 1.00 0.85 H new ATOM 0 HE3 TRP A 58 2.450 7.752 3.661 1.00 0.53 H new ATOM 0 HZ2 TRP A 58 -0.184 7.011 7.809 1.00 0.64 H new ATOM 0 HZ3 TRP A 58 0.862 5.862 3.801 1.00 0.56 H new ATOM 0 HH2 TRP A 58 -0.687 5.703 5.738 1.00 0.60 H new ATOM 914 N LEU A 59 5.083 7.159 3.677 1.00 0.57 N ATOM 915 CA LEU A 59 4.989 5.731 3.486 1.00 0.61 C ATOM 916 C LEU A 59 6.159 5.054 4.202 1.00 0.79 C ATOM 917 O LEU A 59 5.958 4.213 5.083 1.00 1.02 O ATOM 918 CB LEU A 59 4.964 5.444 1.982 1.00 0.49 C ATOM 919 CG LEU A 59 3.558 5.051 1.541 1.00 0.48 C ATOM 920 CD1 LEU A 59 3.507 5.078 0.018 1.00 0.54 C ATOM 921 CD2 LEU A 59 3.194 3.654 2.045 1.00 0.80 C ATOM 0 H LEU A 59 5.041 7.716 2.824 1.00 0.57 H new ATOM 0 HA LEU A 59 4.073 5.327 3.916 1.00 0.61 H new ATOM 0 HB2 LEU A 59 5.292 6.326 1.431 1.00 0.49 H new ATOM 0 HB3 LEU A 59 5.664 4.642 1.746 1.00 0.49 H new ATOM 0 HG LEU A 59 2.840 5.755 1.961 1.00 0.48 H new ATOM 0 HD11 LEU A 59 2.508 4.799 -0.318 1.00 0.54 H new ATOM 0 HD12 LEU A 59 3.742 6.082 -0.336 1.00 0.54 H new ATOM 0 HD13 LEU A 59 4.234 4.372 -0.383 1.00 0.54 H new ATOM 0 HD21 LEU A 59 2.186 3.400 1.716 1.00 0.80 H new ATOM 0 HD22 LEU A 59 3.901 2.927 1.645 1.00 0.80 H new ATOM 0 HD23 LEU A 59 3.235 3.638 3.134 1.00 0.80 H new ATOM 933 N LEU A 60 7.372 5.480 3.855 1.00 0.79 N ATOM 934 CA LEU A 60 8.608 4.871 4.304 1.00 0.94 C ATOM 935 C LEU A 60 8.674 4.826 5.837 1.00 1.18 C ATOM 936 O LEU A 60 8.676 3.741 6.412 1.00 1.41 O ATOM 937 CB LEU A 60 9.809 5.617 3.697 1.00 0.95 C ATOM 938 CG LEU A 60 10.839 4.632 3.126 1.00 1.15 C ATOM 939 CD1 LEU A 60 11.967 5.405 2.438 1.00 1.93 C ATOM 940 CD2 LEU A 60 11.415 3.726 4.216 1.00 2.95 C ATOM 0 H LEU A 60 7.519 6.279 3.238 1.00 0.79 H new ATOM 0 HA LEU A 60 8.643 3.838 3.957 1.00 0.94 H new ATOM 0 HB2 LEU A 60 9.465 6.286 2.908 1.00 0.95 H new ATOM 0 HB3 LEU A 60 10.279 6.238 4.460 1.00 0.95 H new ATOM 0 HG LEU A 60 10.332 3.997 2.399 1.00 1.15 H new ATOM 0 HD11 LEU A 60 12.696 4.702 2.034 1.00 1.93 H new ATOM 0 HD12 LEU A 60 11.555 6.006 1.628 1.00 1.93 H new ATOM 0 HD13 LEU A 60 12.455 6.058 3.162 1.00 1.93 H new ATOM 0 HD21 LEU A 60 12.140 3.042 3.775 1.00 2.95 H new ATOM 0 HD22 LEU A 60 11.906 4.336 4.974 1.00 2.95 H new ATOM 0 HD23 LEU A 60 10.610 3.153 4.676 1.00 2.95 H new ATOM 952 N ASN A 61 8.710 5.985 6.501 1.00 1.24 N ATOM 953 CA ASN A 61 8.824 6.088 7.959 1.00 1.57 C ATOM 954 C ASN A 61 7.535 6.619 8.576 1.00 1.86 C ATOM 955 O ASN A 61 7.061 6.059 9.555 1.00 2.77 O ATOM 956 CB ASN A 61 10.028 6.931 8.396 1.00 1.86 C ATOM 957 CG ASN A 61 9.807 8.403 8.098 1.00 2.19 C ATOM 958 OD1 ASN A 61 10.091 8.808 6.870 1.00 3.63 O flip ATOM 959 ND2 ASN A 61 9.329 9.152 8.947 1.00 1.87 N flip ATOM 0 H ASN A 61 8.660 6.891 6.035 1.00 1.24 H new ATOM 0 HA ASN A 61 8.993 5.077 8.331 1.00 1.57 H new ATOM 0 HB2 ASN A 61 10.201 6.796 9.464 1.00 1.86 H new ATOM 0 HB3 ASN A 61 10.924 6.584 7.881 1.00 1.86 H new ATOM 0 HD21 ASN A 61 9.125 8.799 9.882 1.00 1.87 H new ATOM 0 HD22 ASN A 61 9.136 10.127 8.717 1.00 1.87 H new ATOM 966 N GLY A 62 6.939 7.657 7.998 1.00 1.51 N ATOM 967 CA GLY A 62 5.590 8.082 8.334 1.00 2.18 C ATOM 968 C GLY A 62 5.398 8.582 9.736 1.00 1.83 C ATOM 969 O GLY A 62 4.542 8.079 10.468 1.00 3.07 O ATOM 0 H GLY A 62 7.383 8.228 7.279 1.00 1.51 H new ATOM 0 HA2 GLY A 62 5.294 8.871 7.642 1.00 2.18 H new ATOM 0 HA3 GLY A 62 4.913 7.244 8.170 1.00 2.18 H new ATOM 973 N THR A 63 6.172 9.601 10.073 1.00 1.31 N ATOM 974 CA THR A 63 6.227 10.179 11.390 1.00 2.04 C ATOM 975 C THR A 63 6.601 11.657 11.288 1.00 3.16 C ATOM 976 O THR A 63 6.973 12.044 10.157 1.00 4.44 O ATOM 977 CB THR A 63 7.218 9.367 12.224 1.00 3.54 C ATOM 978 OG1 THR A 63 8.470 9.236 11.563 1.00 4.75 O ATOM 979 CG2 THR A 63 6.629 7.975 12.462 1.00 4.31 C ATOM 980 OXT THR A 63 5.970 12.416 12.053 1.00 3.81 O ATOM 0 H THR A 63 6.797 10.058 9.409 1.00 1.31 H new ATOM 0 HA THR A 63 5.257 10.140 11.885 1.00 2.04 H new ATOM 0 HB THR A 63 7.386 9.886 13.167 1.00 3.54 H new ATOM 0 HG1 THR A 63 9.082 8.713 12.122 1.00 4.75 H new ATOM 0 HG21 THR A 63 7.325 7.382 13.056 1.00 4.31 H new ATOM 0 HG22 THR A 63 5.683 8.067 12.995 1.00 4.31 H new ATOM 0 HG23 THR A 63 6.460 7.483 11.504 1.00 4.31 H new TER 988 THR A 63