USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 498 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 26 THR OG1 : rot 160:sc= 0.189 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= -0.0183 USER MOD Set 1.3: A 30 SER OG : rot 151:sc= 0.155 USER MOD Set 2.1: A 9 LYS NZ :NH3+ 171:sc= 1.25 (180deg=-0.112) USER MOD Set 2.2: A 12 GLN : amide:sc= -0.129 K(o=1.1,f=-5.4!) USER MOD Single : A 3 SER OG : rot 180:sc= -0.155 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -130:sc= -0.0642 (180deg=-2.25!) USER MOD Single : A 8 SER OG : rot -69:sc= 0.75 USER MOD Single : A 16 ASN : amide:sc= -0.364 K(o=-0.36,f=-11!) USER MOD Single : A 17 GLN : amide:sc= 0.939 K(o=0.94,f=-0.17) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 152:sc= 0.00405 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.0857 K(o=-0.086,f=-3.3) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 36 ASN : amide:sc= -0.0132 X(o=-0.013,f=-0.36) USER MOD Single : A 38 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.196) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -77:sc= 0.396 USER MOD Single : A 55 SER OG : rot 141:sc= 1.32 USER MOD Single : A 61 ASN : amide:sc= -0.732 K(o=-0.73,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.197 8.667 0.325 1.00 1.26 N ATOM 13 CA ILE A 2 -2.112 7.246 0.009 1.00 1.19 C ATOM 14 C ILE A 2 -1.528 6.554 1.233 1.00 1.00 C ATOM 15 O ILE A 2 -2.035 5.528 1.680 1.00 0.93 O ATOM 16 CB ILE A 2 -1.269 7.007 -1.255 1.00 1.45 C ATOM 17 CG1 ILE A 2 -1.864 7.778 -2.448 1.00 1.94 C ATOM 18 CG2 ILE A 2 -1.215 5.508 -1.590 1.00 3.12 C ATOM 19 CD1 ILE A 2 -0.856 8.812 -2.957 1.00 2.71 C ATOM 0 HA ILE A 2 -3.096 6.835 -0.215 1.00 1.19 H new ATOM 0 HB ILE A 2 -0.258 7.366 -1.063 1.00 1.45 H new ATOM 0 HG12 ILE A 2 -2.122 7.084 -3.248 1.00 1.94 H new ATOM 0 HG13 ILE A 2 -2.787 8.274 -2.147 1.00 1.94 H new ATOM 0 HG21 ILE A 2 -0.615 5.357 -2.487 1.00 3.12 H new ATOM 0 HG22 ILE A 2 -0.767 4.965 -0.758 1.00 3.12 H new ATOM 0 HG23 ILE A 2 -2.225 5.137 -1.763 1.00 3.12 H new ATOM 0 HD11 ILE A 2 -1.284 9.353 -3.801 1.00 2.71 H new ATOM 0 HD12 ILE A 2 -0.620 9.514 -2.158 1.00 2.71 H new ATOM 0 HD13 ILE A 2 0.055 8.306 -3.276 1.00 2.71 H new ATOM 31 N SER A 3 -0.500 7.177 1.815 1.00 0.95 N ATOM 32 CA SER A 3 0.167 6.662 2.987 1.00 0.84 C ATOM 33 C SER A 3 -0.827 6.394 4.104 1.00 0.69 C ATOM 34 O SER A 3 -0.891 5.288 4.624 1.00 0.64 O ATOM 35 CB SER A 3 1.228 7.665 3.444 1.00 0.97 C ATOM 36 OG SER A 3 0.626 8.930 3.676 1.00 2.13 O ATOM 0 H SER A 3 -0.114 8.058 1.475 1.00 0.95 H new ATOM 0 HA SER A 3 0.646 5.716 2.736 1.00 0.84 H new ATOM 0 HB2 SER A 3 1.710 7.309 4.355 1.00 0.97 H new ATOM 0 HB3 SER A 3 2.006 7.756 2.686 1.00 0.97 H new ATOM 0 HG SER A 3 1.309 9.568 3.970 1.00 2.13 H new ATOM 42 N SER A 4 -1.602 7.416 4.473 1.00 0.69 N ATOM 43 CA SER A 4 -2.526 7.311 5.588 1.00 0.67 C ATOM 44 C SER A 4 -3.491 6.139 5.372 1.00 0.58 C ATOM 45 O SER A 4 -3.616 5.303 6.261 1.00 0.56 O ATOM 46 CB SER A 4 -3.211 8.654 5.871 1.00 0.85 C ATOM 47 OG SER A 4 -3.989 9.087 4.767 1.00 2.30 O ATOM 0 H SER A 4 -1.603 8.325 4.010 1.00 0.69 H new ATOM 0 HA SER A 4 -1.973 7.080 6.499 1.00 0.67 H new ATOM 0 HB2 SER A 4 -3.848 8.560 6.751 1.00 0.85 H new ATOM 0 HB3 SER A 4 -2.457 9.406 6.102 1.00 0.85 H new ATOM 0 HG SER A 4 -4.413 9.944 4.982 1.00 2.30 H new ATOM 53 N ARG A 5 -4.107 6.048 4.183 1.00 0.67 N ATOM 54 CA ARG A 5 -4.958 4.919 3.803 1.00 0.74 C ATOM 55 C ARG A 5 -4.207 3.594 4.023 1.00 0.66 C ATOM 56 O ARG A 5 -4.635 2.727 4.784 1.00 0.66 O ATOM 57 CB ARG A 5 -5.396 5.042 2.329 1.00 0.85 C ATOM 58 CG ARG A 5 -6.249 6.265 1.949 1.00 1.01 C ATOM 59 CD ARG A 5 -6.244 6.434 0.416 1.00 1.20 C ATOM 60 NE ARG A 5 -7.237 7.401 -0.090 1.00 1.75 N ATOM 61 CZ ARG A 5 -7.145 8.740 -0.017 1.00 2.64 C ATOM 62 NH1 ARG A 5 -6.054 9.302 0.495 1.00 2.99 N ATOM 63 NH2 ARG A 5 -8.136 9.537 -0.432 1.00 3.95 N ATOM 0 H ARG A 5 -4.026 6.761 3.458 1.00 0.67 H new ATOM 0 HA ARG A 5 -5.849 4.930 4.430 1.00 0.74 H new ATOM 0 HB2 ARG A 5 -4.499 5.050 1.710 1.00 0.85 H new ATOM 0 HB3 ARG A 5 -5.956 4.145 2.067 1.00 0.85 H new ATOM 0 HG2 ARG A 5 -7.270 6.137 2.309 1.00 1.01 H new ATOM 0 HG3 ARG A 5 -5.853 7.161 2.426 1.00 1.01 H new ATOM 0 HD2 ARG A 5 -5.250 6.752 0.100 1.00 1.20 H new ATOM 0 HD3 ARG A 5 -6.430 5.464 -0.046 1.00 1.20 H new ATOM 0 HE ARG A 5 -8.070 7.018 -0.536 1.00 1.75 H new ATOM 0 HH11 ARG A 5 -5.289 8.717 0.831 1.00 2.99 H new ATOM 0 HH12 ARG A 5 -5.982 10.318 0.551 1.00 2.99 H new ATOM 0 HH21 ARG A 5 -8.990 9.132 -0.816 1.00 3.95 H new ATOM 0 HH22 ARG A 5 -8.038 10.550 -0.364 1.00 3.95 H new ATOM 77 N VAL A 6 -3.077 3.425 3.333 1.00 0.66 N ATOM 78 CA VAL A 6 -2.304 2.192 3.373 1.00 0.68 C ATOM 79 C VAL A 6 -1.972 1.822 4.828 1.00 0.60 C ATOM 80 O VAL A 6 -2.108 0.668 5.230 1.00 0.52 O ATOM 81 CB VAL A 6 -1.070 2.367 2.461 1.00 0.77 C ATOM 82 CG1 VAL A 6 -0.008 1.270 2.601 1.00 0.78 C ATOM 83 CG2 VAL A 6 -1.497 2.423 0.988 1.00 0.98 C ATOM 0 H VAL A 6 -2.675 4.144 2.731 1.00 0.66 H new ATOM 0 HA VAL A 6 -2.873 1.346 2.987 1.00 0.68 H new ATOM 0 HB VAL A 6 -0.616 3.302 2.789 1.00 0.77 H new ATOM 0 HG11 VAL A 6 0.820 1.477 1.923 1.00 0.78 H new ATOM 0 HG12 VAL A 6 0.360 1.248 3.627 1.00 0.78 H new ATOM 0 HG13 VAL A 6 -0.448 0.304 2.353 1.00 0.78 H new ATOM 0 HG21 VAL A 6 -0.616 2.547 0.358 1.00 0.98 H new ATOM 0 HG22 VAL A 6 -2.007 1.497 0.721 1.00 0.98 H new ATOM 0 HG23 VAL A 6 -2.172 3.265 0.837 1.00 0.98 H new ATOM 93 N LYS A 7 -1.527 2.795 5.620 1.00 0.65 N ATOM 94 CA LYS A 7 -1.070 2.600 6.984 1.00 0.59 C ATOM 95 C LYS A 7 -2.244 2.219 7.898 1.00 0.57 C ATOM 96 O LYS A 7 -2.120 1.269 8.669 1.00 0.59 O ATOM 97 CB LYS A 7 -0.314 3.863 7.433 1.00 0.60 C ATOM 98 CG LYS A 7 0.698 3.646 8.570 1.00 0.75 C ATOM 99 CD LYS A 7 0.192 4.207 9.906 1.00 1.62 C ATOM 100 CE LYS A 7 1.258 4.147 11.012 1.00 1.99 C ATOM 101 NZ LYS A 7 1.710 2.770 11.311 1.00 3.15 N ATOM 0 H LYS A 7 -1.475 3.767 5.317 1.00 0.65 H new ATOM 0 HA LYS A 7 -0.374 1.763 7.046 1.00 0.59 H new ATOM 0 HB2 LYS A 7 0.212 4.278 6.573 1.00 0.60 H new ATOM 0 HB3 LYS A 7 -1.042 4.609 7.752 1.00 0.60 H new ATOM 0 HG2 LYS A 7 0.899 2.580 8.677 1.00 0.75 H new ATOM 0 HG3 LYS A 7 1.643 4.124 8.311 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -0.124 5.241 9.766 1.00 1.62 H new ATOM 0 HD3 LYS A 7 -0.687 3.646 10.222 1.00 1.62 H new ATOM 0 HE2 LYS A 7 2.117 4.748 10.713 1.00 1.99 H new ATOM 0 HE3 LYS A 7 0.856 4.596 11.920 1.00 1.99 H new ATOM 0 HZ1 LYS A 7 1.668 2.606 12.337 1.00 3.15 H new ATOM 0 HZ2 LYS A 7 1.092 2.089 10.826 1.00 3.15 H new ATOM 0 HZ3 LYS A 7 2.688 2.646 10.980 1.00 3.15 H new ATOM 115 N SER A 8 -3.378 2.933 7.827 1.00 0.60 N ATOM 116 CA SER A 8 -4.563 2.578 8.608 1.00 0.61 C ATOM 117 C SER A 8 -4.996 1.151 8.286 1.00 0.59 C ATOM 118 O SER A 8 -5.268 0.345 9.178 1.00 0.59 O ATOM 119 CB SER A 8 -5.728 3.556 8.402 1.00 0.74 C ATOM 120 OG SER A 8 -6.000 3.883 7.055 1.00 2.00 O ATOM 0 H SER A 8 -3.495 3.757 7.237 1.00 0.60 H new ATOM 0 HA SER A 8 -4.285 2.644 9.660 1.00 0.61 H new ATOM 0 HB2 SER A 8 -6.627 3.126 8.845 1.00 0.74 H new ATOM 0 HB3 SER A 8 -5.512 4.475 8.947 1.00 0.74 H new ATOM 0 HG SER A 8 -5.271 4.432 6.698 1.00 2.00 H new ATOM 126 N LYS A 9 -5.031 0.821 6.997 1.00 0.60 N ATOM 127 CA LYS A 9 -5.320 -0.538 6.586 1.00 0.54 C ATOM 128 C LYS A 9 -4.286 -1.511 7.177 1.00 0.49 C ATOM 129 O LYS A 9 -4.657 -2.571 7.678 1.00 0.50 O ATOM 130 CB LYS A 9 -5.423 -0.594 5.063 1.00 0.57 C ATOM 131 CG LYS A 9 -5.987 -1.937 4.593 1.00 0.73 C ATOM 132 CD LYS A 9 -7.514 -1.964 4.534 1.00 1.13 C ATOM 133 CE LYS A 9 -7.986 -3.429 4.482 1.00 1.16 C ATOM 134 NZ LYS A 9 -9.453 -3.571 4.401 1.00 1.71 N ATOM 0 H LYS A 9 -4.864 1.473 6.231 1.00 0.60 H new ATOM 0 HA LYS A 9 -6.284 -0.860 6.980 1.00 0.54 H new ATOM 0 HB2 LYS A 9 -6.062 0.215 4.710 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -4.438 -0.437 4.624 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -5.588 -2.165 3.605 1.00 0.73 H new ATOM 0 HG3 LYS A 9 -5.642 -2.723 5.265 1.00 0.73 H new ATOM 0 HD2 LYS A 9 -7.934 -1.464 5.407 1.00 1.13 H new ATOM 0 HD3 LYS A 9 -7.867 -1.423 3.656 1.00 1.13 H new ATOM 0 HE2 LYS A 9 -7.533 -3.918 3.620 1.00 1.16 H new ATOM 0 HE3 LYS A 9 -7.627 -3.950 5.369 1.00 1.16 H new ATOM 0 HZ1 LYS A 9 -9.696 -4.565 4.216 1.00 1.71 H new ATOM 0 HZ2 LYS A 9 -9.881 -3.271 5.300 1.00 1.71 H new ATOM 0 HZ3 LYS A 9 -9.817 -2.977 3.629 1.00 1.71 H new ATOM 148 N ARG A 10 -2.996 -1.163 7.147 1.00 0.49 N ATOM 149 CA ARG A 10 -1.946 -1.971 7.763 1.00 0.50 C ATOM 150 C ARG A 10 -2.287 -2.274 9.227 1.00 0.54 C ATOM 151 O ARG A 10 -2.205 -3.423 9.662 1.00 0.60 O ATOM 152 CB ARG A 10 -0.588 -1.259 7.661 1.00 0.54 C ATOM 153 CG ARG A 10 0.586 -2.249 7.660 1.00 0.80 C ATOM 154 CD ARG A 10 1.250 -2.258 6.284 1.00 1.25 C ATOM 155 NE ARG A 10 1.932 -0.983 6.011 1.00 1.31 N ATOM 156 CZ ARG A 10 2.072 -0.444 4.794 1.00 2.62 C ATOM 157 NH1 ARG A 10 1.867 -1.181 3.700 1.00 3.96 N ATOM 158 NH2 ARG A 10 2.449 0.825 4.670 1.00 2.72 N ATOM 0 H ARG A 10 -2.654 -0.315 6.696 1.00 0.49 H new ATOM 0 HA ARG A 10 -1.880 -2.916 7.224 1.00 0.50 H new ATOM 0 HB2 ARG A 10 -0.560 -0.663 6.749 1.00 0.54 H new ATOM 0 HB3 ARG A 10 -0.478 -0.568 8.497 1.00 0.54 H new ATOM 0 HG2 ARG A 10 1.312 -1.968 8.423 1.00 0.80 H new ATOM 0 HG3 ARG A 10 0.231 -3.249 7.910 1.00 0.80 H new ATOM 0 HD2 ARG A 10 1.968 -3.076 6.230 1.00 1.25 H new ATOM 0 HD3 ARG A 10 0.498 -2.443 5.516 1.00 1.25 H new ATOM 0 HE ARG A 10 2.325 -0.475 6.804 1.00 1.31 H new ATOM 0 HH11 ARG A 10 1.602 -2.162 3.788 1.00 3.96 H new ATOM 0 HH12 ARG A 10 1.976 -0.763 2.776 1.00 3.96 H new ATOM 0 HH21 ARG A 10 2.631 1.387 5.502 1.00 2.72 H new ATOM 0 HH22 ARG A 10 2.556 1.237 3.743 1.00 2.72 H new ATOM 172 N ILE A 11 -2.687 -1.236 9.972 1.00 0.57 N ATOM 173 CA ILE A 11 -3.152 -1.376 11.347 1.00 0.69 C ATOM 174 C ILE A 11 -4.298 -2.379 11.420 1.00 0.68 C ATOM 175 O ILE A 11 -4.204 -3.345 12.170 1.00 0.72 O ATOM 176 CB ILE A 11 -3.531 -0.012 11.965 1.00 0.82 C ATOM 177 CG1 ILE A 11 -2.322 0.618 12.666 1.00 0.97 C ATOM 178 CG2 ILE A 11 -4.654 -0.099 13.013 1.00 1.23 C ATOM 179 CD1 ILE A 11 -1.356 1.278 11.689 1.00 1.07 C ATOM 0 H ILE A 11 -2.695 -0.274 9.632 1.00 0.57 H new ATOM 0 HA ILE A 11 -2.330 -1.765 11.947 1.00 0.69 H new ATOM 0 HB ILE A 11 -3.877 0.590 11.125 1.00 0.82 H new ATOM 0 HG12 ILE A 11 -2.670 1.360 13.385 1.00 0.97 H new ATOM 0 HG13 ILE A 11 -1.793 -0.150 13.231 1.00 0.97 H new ATOM 0 HG21 ILE A 11 -4.866 0.897 13.403 1.00 1.23 H new ATOM 0 HG22 ILE A 11 -5.553 -0.506 12.550 1.00 1.23 H new ATOM 0 HG23 ILE A 11 -4.340 -0.749 13.830 1.00 1.23 H new ATOM 0 HD11 ILE A 11 -0.519 1.708 12.239 1.00 1.07 H new ATOM 0 HD12 ILE A 11 -0.984 0.533 10.986 1.00 1.07 H new ATOM 0 HD13 ILE A 11 -1.873 2.066 11.142 1.00 1.07 H new ATOM 191 N GLN A 12 -5.382 -2.153 10.671 1.00 0.67 N ATOM 192 CA GLN A 12 -6.553 -3.029 10.781 1.00 0.73 C ATOM 193 C GLN A 12 -6.199 -4.489 10.444 1.00 0.71 C ATOM 194 O GLN A 12 -6.733 -5.416 11.045 1.00 0.81 O ATOM 195 CB GLN A 12 -7.771 -2.476 10.012 1.00 0.81 C ATOM 196 CG GLN A 12 -7.913 -3.017 8.582 1.00 2.04 C ATOM 197 CD GLN A 12 -8.921 -2.268 7.714 1.00 2.60 C ATOM 198 OE1 GLN A 12 -9.709 -2.873 6.986 1.00 3.42 O ATOM 199 NE2 GLN A 12 -8.847 -0.943 7.673 1.00 3.33 N ATOM 0 H GLN A 12 -5.474 -1.392 9.999 1.00 0.67 H new ATOM 0 HA GLN A 12 -6.868 -3.039 11.825 1.00 0.73 H new ATOM 0 HB2 GLN A 12 -8.677 -2.714 10.570 1.00 0.81 H new ATOM 0 HB3 GLN A 12 -7.698 -1.389 9.971 1.00 0.81 H new ATOM 0 HG2 GLN A 12 -6.938 -2.981 8.096 1.00 2.04 H new ATOM 0 HG3 GLN A 12 -8.206 -4.066 8.632 1.00 2.04 H new ATOM 0 HE21 GLN A 12 -8.192 -0.450 8.279 1.00 3.33 H new ATOM 0 HE22 GLN A 12 -9.446 -0.418 7.035 1.00 3.33 H new ATOM 208 N LEU A 13 -5.286 -4.690 9.487 1.00 0.62 N ATOM 209 CA LEU A 13 -4.713 -5.997 9.165 1.00 0.63 C ATOM 210 C LEU A 13 -3.812 -6.518 10.290 1.00 0.64 C ATOM 211 O LEU A 13 -3.695 -7.727 10.471 1.00 0.71 O ATOM 212 CB LEU A 13 -3.932 -5.896 7.842 1.00 0.59 C ATOM 213 CG LEU A 13 -4.716 -6.304 6.582 1.00 0.67 C ATOM 214 CD1 LEU A 13 -4.523 -7.796 6.293 1.00 1.67 C ATOM 215 CD2 LEU A 13 -6.211 -5.972 6.638 1.00 1.76 C ATOM 0 H LEU A 13 -4.920 -3.935 8.906 1.00 0.62 H new ATOM 0 HA LEU A 13 -5.527 -6.713 9.055 1.00 0.63 H new ATOM 0 HB2 LEU A 13 -3.589 -4.869 7.719 1.00 0.59 H new ATOM 0 HB3 LEU A 13 -3.043 -6.522 7.915 1.00 0.59 H new ATOM 0 HG LEU A 13 -4.302 -5.705 5.771 1.00 0.67 H new ATOM 0 HD11 LEU A 13 -5.084 -8.069 5.399 1.00 1.67 H new ATOM 0 HD12 LEU A 13 -3.464 -8.002 6.134 1.00 1.67 H new ATOM 0 HD13 LEU A 13 -4.883 -8.380 7.140 1.00 1.67 H new ATOM 0 HD21 LEU A 13 -6.690 -6.292 5.712 1.00 1.76 H new ATOM 0 HD22 LEU A 13 -6.668 -6.491 7.481 1.00 1.76 H new ATOM 0 HD23 LEU A 13 -6.341 -4.897 6.761 1.00 1.76 H new ATOM 227 N GLY A 14 -3.154 -5.620 11.022 1.00 0.62 N ATOM 228 CA GLY A 14 -2.263 -5.959 12.118 1.00 0.68 C ATOM 229 C GLY A 14 -0.928 -6.477 11.596 1.00 0.63 C ATOM 230 O GLY A 14 -0.295 -7.296 12.255 1.00 0.65 O ATOM 0 H GLY A 14 -3.231 -4.616 10.862 1.00 0.62 H new ATOM 0 HA2 GLY A 14 -2.098 -5.081 12.742 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -2.729 -6.715 12.750 1.00 0.68 H new ATOM 234 N LEU A 15 -0.502 -5.989 10.425 1.00 0.66 N ATOM 235 CA LEU A 15 0.772 -6.355 9.815 1.00 0.62 C ATOM 236 C LEU A 15 1.663 -5.119 9.747 1.00 0.61 C ATOM 237 O LEU A 15 1.218 -4.016 10.069 1.00 0.65 O ATOM 238 CB LEU A 15 0.548 -6.934 8.408 1.00 0.58 C ATOM 239 CG LEU A 15 -0.377 -8.162 8.366 1.00 0.69 C ATOM 240 CD1 LEU A 15 -0.354 -8.748 6.951 1.00 0.69 C ATOM 241 CD2 LEU A 15 0.014 -9.252 9.371 1.00 1.01 C ATOM 0 H LEU A 15 -1.041 -5.322 9.872 1.00 0.66 H new ATOM 0 HA LEU A 15 1.258 -7.120 10.420 1.00 0.62 H new ATOM 0 HB2 LEU A 15 0.128 -6.156 7.771 1.00 0.58 H new ATOM 0 HB3 LEU A 15 1.514 -7.207 7.983 1.00 0.58 H new ATOM 0 HG LEU A 15 -1.376 -7.824 8.642 1.00 0.69 H new ATOM 0 HD11 LEU A 15 -1.006 -9.620 6.908 1.00 0.69 H new ATOM 0 HD12 LEU A 15 -0.703 -7.998 6.241 1.00 0.69 H new ATOM 0 HD13 LEU A 15 0.664 -9.043 6.696 1.00 0.69 H new ATOM 0 HD21 LEU A 15 -0.679 -10.089 9.288 1.00 1.01 H new ATOM 0 HD22 LEU A 15 1.026 -9.597 9.158 1.00 1.01 H new ATOM 0 HD23 LEU A 15 -0.026 -8.846 10.382 1.00 1.01 H new ATOM 253 N ASN A 16 2.908 -5.288 9.300 1.00 0.63 N ATOM 254 CA ASN A 16 3.833 -4.179 9.062 1.00 0.65 C ATOM 255 C ASN A 16 4.126 -4.023 7.565 1.00 0.60 C ATOM 256 O ASN A 16 3.715 -4.828 6.724 1.00 0.59 O ATOM 257 CB ASN A 16 5.118 -4.357 9.894 1.00 0.68 C ATOM 258 CG ASN A 16 5.851 -5.633 9.518 1.00 0.80 C ATOM 259 OD1 ASN A 16 5.604 -6.178 8.460 1.00 1.61 O ATOM 260 ND2 ASN A 16 6.759 -6.127 10.341 1.00 1.22 N ATOM 0 H ASN A 16 3.306 -6.204 9.092 1.00 0.63 H new ATOM 0 HA ASN A 16 3.361 -3.253 9.391 1.00 0.65 H new ATOM 0 HB2 ASN A 16 5.774 -3.500 9.740 1.00 0.68 H new ATOM 0 HB3 ASN A 16 4.866 -4.379 10.954 1.00 0.68 H new ATOM 0 HD21 ASN A 16 7.264 -6.977 10.092 1.00 1.22 H new ATOM 0 HD22 ASN A 16 6.955 -5.658 11.225 1.00 1.22 H new ATOM 267 N GLN A 17 4.845 -2.948 7.232 1.00 0.56 N ATOM 268 CA GLN A 17 5.280 -2.667 5.874 1.00 0.50 C ATOM 269 C GLN A 17 6.105 -3.830 5.299 1.00 0.47 C ATOM 270 O GLN A 17 5.995 -4.103 4.112 1.00 0.44 O ATOM 271 CB GLN A 17 6.049 -1.338 5.853 1.00 0.53 C ATOM 272 CG GLN A 17 5.184 -0.087 5.744 1.00 0.74 C ATOM 273 CD GLN A 17 6.027 1.175 5.907 1.00 0.89 C ATOM 274 OE1 GLN A 17 6.673 1.352 6.934 1.00 2.02 O ATOM 275 NE2 GLN A 17 6.042 2.059 4.918 1.00 0.95 N ATOM 0 H GLN A 17 5.141 -2.245 7.909 1.00 0.56 H new ATOM 0 HA GLN A 17 4.408 -2.567 5.228 1.00 0.50 H new ATOM 0 HB2 GLN A 17 6.647 -1.269 6.762 1.00 0.53 H new ATOM 0 HB3 GLN A 17 6.745 -1.353 5.014 1.00 0.53 H new ATOM 0 HG2 GLN A 17 4.681 -0.071 4.777 1.00 0.74 H new ATOM 0 HG3 GLN A 17 4.406 -0.110 6.507 1.00 0.74 H new ATOM 0 HE21 GLN A 17 5.496 1.889 4.073 1.00 0.95 H new ATOM 0 HE22 GLN A 17 6.600 2.909 5.002 1.00 0.95 H new ATOM 284 N ALA A 18 6.905 -4.527 6.113 1.00 0.60 N ATOM 285 CA ALA A 18 7.756 -5.637 5.681 1.00 0.63 C ATOM 286 C ALA A 18 6.950 -6.849 5.187 1.00 0.54 C ATOM 287 O ALA A 18 7.108 -7.294 4.048 1.00 0.49 O ATOM 288 CB ALA A 18 8.689 -6.027 6.830 1.00 0.84 C ATOM 0 H ALA A 18 6.979 -4.330 7.111 1.00 0.60 H new ATOM 0 HA ALA A 18 8.342 -5.300 4.826 1.00 0.63 H new ATOM 0 HB1 ALA A 18 9.327 -6.854 6.516 1.00 0.84 H new ATOM 0 HB2 ALA A 18 9.309 -5.173 7.101 1.00 0.84 H new ATOM 0 HB3 ALA A 18 8.096 -6.333 7.692 1.00 0.84 H new ATOM 294 N GLU A 19 6.051 -7.359 6.028 1.00 0.58 N ATOM 295 CA GLU A 19 5.075 -8.372 5.672 1.00 0.56 C ATOM 296 C GLU A 19 4.336 -7.928 4.420 1.00 0.46 C ATOM 297 O GLU A 19 4.210 -8.694 3.466 1.00 0.47 O ATOM 298 CB GLU A 19 4.094 -8.609 6.823 1.00 0.65 C ATOM 299 CG GLU A 19 4.732 -9.443 7.948 1.00 0.56 C ATOM 300 CD GLU A 19 4.652 -8.742 9.299 1.00 2.05 C ATOM 301 OE1 GLU A 19 3.588 -8.131 9.562 1.00 3.43 O ATOM 302 OE2 GLU A 19 5.681 -8.774 10.012 1.00 3.04 O ATOM 0 H GLU A 19 5.985 -7.066 7.003 1.00 0.58 H new ATOM 0 HA GLU A 19 5.587 -9.314 5.476 1.00 0.56 H new ATOM 0 HB2 GLU A 19 3.763 -7.651 7.223 1.00 0.65 H new ATOM 0 HB3 GLU A 19 3.208 -9.121 6.447 1.00 0.65 H new ATOM 0 HG2 GLU A 19 4.231 -10.409 8.011 1.00 0.56 H new ATOM 0 HG3 GLU A 19 5.776 -9.641 7.704 1.00 0.56 H new ATOM 309 N LEU A 20 3.866 -6.683 4.381 1.00 0.43 N ATOM 310 CA LEU A 20 3.117 -6.264 3.216 1.00 0.49 C ATOM 311 C LEU A 20 3.989 -6.203 1.960 1.00 0.38 C ATOM 312 O LEU A 20 3.550 -6.585 0.878 1.00 0.39 O ATOM 313 CB LEU A 20 2.355 -4.968 3.487 1.00 0.64 C ATOM 314 CG LEU A 20 0.959 -5.075 2.849 1.00 1.20 C ATOM 315 CD1 LEU A 20 -0.116 -4.870 3.910 1.00 1.97 C ATOM 316 CD2 LEU A 20 0.824 -4.119 1.667 1.00 1.51 C ATOM 0 H LEU A 20 3.986 -5.980 5.110 1.00 0.43 H new ATOM 0 HA LEU A 20 2.367 -7.027 3.010 1.00 0.49 H new ATOM 0 HB2 LEU A 20 2.268 -4.798 4.560 1.00 0.64 H new ATOM 0 HB3 LEU A 20 2.896 -4.118 3.072 1.00 0.64 H new ATOM 0 HG LEU A 20 0.822 -6.077 2.443 1.00 1.20 H new ATOM 0 HD11 LEU A 20 -1.101 -4.947 3.450 1.00 1.97 H new ATOM 0 HD12 LEU A 20 -0.015 -5.633 4.682 1.00 1.97 H new ATOM 0 HD13 LEU A 20 -0.001 -3.883 4.358 1.00 1.97 H new ATOM 0 HD21 LEU A 20 -0.172 -4.214 1.234 1.00 1.51 H new ATOM 0 HD22 LEU A 20 0.975 -3.095 2.008 1.00 1.51 H new ATOM 0 HD23 LEU A 20 1.572 -4.364 0.913 1.00 1.51 H new ATOM 328 N ALA A 21 5.239 -5.764 2.107 1.00 0.38 N ATOM 329 CA ALA A 21 6.219 -5.763 1.039 1.00 0.38 C ATOM 330 C ALA A 21 6.345 -7.162 0.445 1.00 0.34 C ATOM 331 O ALA A 21 6.204 -7.323 -0.766 1.00 0.32 O ATOM 332 CB ALA A 21 7.564 -5.229 1.541 1.00 0.50 C ATOM 0 H ALA A 21 5.597 -5.395 2.988 1.00 0.38 H new ATOM 0 HA ALA A 21 5.885 -5.094 0.246 1.00 0.38 H new ATOM 0 HB1 ALA A 21 8.286 -5.236 0.724 1.00 0.50 H new ATOM 0 HB2 ALA A 21 7.438 -4.209 1.905 1.00 0.50 H new ATOM 0 HB3 ALA A 21 7.927 -5.861 2.352 1.00 0.50 H new ATOM 338 N GLN A 22 6.552 -8.185 1.287 1.00 0.36 N ATOM 339 CA GLN A 22 6.619 -9.548 0.761 1.00 0.40 C ATOM 340 C GLN A 22 5.277 -9.976 0.147 1.00 0.39 C ATOM 341 O GLN A 22 5.270 -10.666 -0.867 1.00 0.43 O ATOM 342 CB GLN A 22 7.163 -10.570 1.774 1.00 0.63 C ATOM 343 CG GLN A 22 6.270 -10.748 3.000 1.00 1.76 C ATOM 344 CD GLN A 22 6.587 -12.001 3.802 1.00 2.23 C ATOM 345 OE1 GLN A 22 6.095 -13.080 3.489 1.00 3.23 O ATOM 346 NE2 GLN A 22 7.380 -11.877 4.862 1.00 2.50 N ATOM 0 H GLN A 22 6.671 -8.098 2.296 1.00 0.36 H new ATOM 0 HA GLN A 22 7.354 -9.534 -0.043 1.00 0.40 H new ATOM 0 HB2 GLN A 22 7.282 -11.533 1.278 1.00 0.63 H new ATOM 0 HB3 GLN A 22 8.154 -10.255 2.099 1.00 0.63 H new ATOM 0 HG2 GLN A 22 6.374 -9.876 3.646 1.00 1.76 H new ATOM 0 HG3 GLN A 22 5.229 -10.784 2.680 1.00 1.76 H new ATOM 0 HE21 GLN A 22 7.776 -10.967 5.099 1.00 2.50 H new ATOM 0 HE22 GLN A 22 7.593 -12.692 5.438 1.00 2.50 H new ATOM 355 N LYS A 23 4.146 -9.568 0.738 1.00 0.39 N ATOM 356 CA LYS A 23 2.821 -9.913 0.222 1.00 0.45 C ATOM 357 C LYS A 23 2.605 -9.337 -1.182 1.00 0.49 C ATOM 358 O LYS A 23 1.995 -9.994 -2.022 1.00 0.57 O ATOM 359 CB LYS A 23 1.718 -9.457 1.189 1.00 0.59 C ATOM 360 CG LYS A 23 1.811 -10.177 2.545 1.00 1.26 C ATOM 361 CD LYS A 23 0.708 -11.228 2.767 1.00 1.97 C ATOM 362 CE LYS A 23 -0.350 -10.792 3.804 1.00 1.63 C ATOM 363 NZ LYS A 23 -1.720 -10.718 3.248 1.00 2.94 N ATOM 0 H LYS A 23 4.126 -8.994 1.581 1.00 0.39 H new ATOM 0 HA LYS A 23 2.765 -10.999 0.143 1.00 0.45 H new ATOM 0 HB2 LYS A 23 1.793 -8.381 1.344 1.00 0.59 H new ATOM 0 HB3 LYS A 23 0.742 -9.648 0.743 1.00 0.59 H new ATOM 0 HG2 LYS A 23 2.784 -10.663 2.622 1.00 1.26 H new ATOM 0 HG3 LYS A 23 1.760 -9.437 3.343 1.00 1.26 H new ATOM 0 HD2 LYS A 23 0.214 -11.432 1.817 1.00 1.97 H new ATOM 0 HD3 LYS A 23 1.166 -12.161 3.095 1.00 1.97 H new ATOM 0 HE2 LYS A 23 -0.341 -11.493 4.638 1.00 1.63 H new ATOM 0 HE3 LYS A 23 -0.075 -9.816 4.205 1.00 1.63 H new ATOM 0 HZ1 LYS A 23 -2.412 -10.894 4.005 1.00 2.94 H new ATOM 0 HZ2 LYS A 23 -1.880 -9.773 2.845 1.00 2.94 H new ATOM 0 HZ3 LYS A 23 -1.832 -11.436 2.503 1.00 2.94 H new ATOM 377 N VAL A 24 3.124 -8.135 -1.449 1.00 0.49 N ATOM 378 CA VAL A 24 3.179 -7.592 -2.802 1.00 0.62 C ATOM 379 C VAL A 24 4.224 -8.328 -3.641 1.00 0.63 C ATOM 380 O VAL A 24 3.998 -8.586 -4.819 1.00 0.84 O ATOM 381 CB VAL A 24 3.471 -6.084 -2.754 1.00 0.70 C ATOM 382 CG1 VAL A 24 3.671 -5.500 -4.158 1.00 0.88 C ATOM 383 CG2 VAL A 24 2.283 -5.373 -2.109 1.00 0.84 C ATOM 0 H VAL A 24 3.514 -7.518 -0.737 1.00 0.49 H new ATOM 0 HA VAL A 24 2.209 -7.740 -3.277 1.00 0.62 H new ATOM 0 HB VAL A 24 4.386 -5.936 -2.181 1.00 0.70 H new ATOM 0 HG11 VAL A 24 3.875 -4.432 -4.082 1.00 0.88 H new ATOM 0 HG12 VAL A 24 4.512 -5.997 -4.642 1.00 0.88 H new ATOM 0 HG13 VAL A 24 2.768 -5.656 -4.749 1.00 0.88 H new ATOM 0 HG21 VAL A 24 2.478 -4.301 -2.069 1.00 0.84 H new ATOM 0 HG22 VAL A 24 1.385 -5.557 -2.699 1.00 0.84 H new ATOM 0 HG23 VAL A 24 2.137 -5.753 -1.098 1.00 0.84 H new ATOM 393 N GLY A 25 5.378 -8.628 -3.051 1.00 0.54 N ATOM 394 CA GLY A 25 6.523 -9.177 -3.753 1.00 0.64 C ATOM 395 C GLY A 25 7.487 -8.053 -4.118 1.00 0.69 C ATOM 396 O GLY A 25 8.031 -8.024 -5.219 1.00 0.83 O ATOM 0 H GLY A 25 5.541 -8.492 -2.053 1.00 0.54 H new ATOM 0 HA2 GLY A 25 7.027 -9.913 -3.127 1.00 0.64 H new ATOM 0 HA3 GLY A 25 6.195 -9.696 -4.654 1.00 0.64 H new ATOM 400 N THR A 26 7.718 -7.131 -3.182 1.00 0.63 N ATOM 401 CA THR A 26 8.777 -6.141 -3.272 1.00 0.78 C ATOM 402 C THR A 26 9.411 -5.986 -1.886 1.00 0.73 C ATOM 403 O THR A 26 9.093 -6.726 -0.956 1.00 0.82 O ATOM 404 CB THR A 26 8.260 -4.829 -3.896 1.00 0.86 C ATOM 405 OG1 THR A 26 9.265 -3.831 -3.948 1.00 1.08 O ATOM 406 CG2 THR A 26 7.002 -4.298 -3.206 1.00 0.54 C ATOM 0 H THR A 26 7.163 -7.055 -2.330 1.00 0.63 H new ATOM 0 HA THR A 26 9.564 -6.468 -3.952 1.00 0.78 H new ATOM 0 HB THR A 26 7.982 -5.080 -4.920 1.00 0.86 H new ATOM 0 HG1 THR A 26 9.020 -3.155 -4.614 1.00 1.08 H new ATOM 0 HG21 THR A 26 6.685 -3.373 -3.688 1.00 0.54 H new ATOM 0 HG22 THR A 26 6.205 -5.038 -3.282 1.00 0.54 H new ATOM 0 HG23 THR A 26 7.218 -4.104 -2.155 1.00 0.54 H new ATOM 414 N THR A 27 10.326 -5.030 -1.764 1.00 0.96 N ATOM 415 CA THR A 27 11.059 -4.693 -0.557 1.00 0.95 C ATOM 416 C THR A 27 10.411 -3.482 0.109 1.00 0.79 C ATOM 417 O THR A 27 9.917 -2.586 -0.577 1.00 0.82 O ATOM 418 CB THR A 27 12.517 -4.375 -0.931 1.00 1.24 C ATOM 419 OG1 THR A 27 12.559 -3.790 -2.223 1.00 1.38 O ATOM 420 CG2 THR A 27 13.395 -5.632 -0.937 1.00 1.71 C ATOM 0 H THR A 27 10.588 -4.438 -2.552 1.00 0.96 H new ATOM 0 HA THR A 27 11.039 -5.531 0.140 1.00 0.95 H new ATOM 0 HB THR A 27 12.904 -3.687 -0.179 1.00 1.24 H new ATOM 0 HG1 THR A 27 13.488 -3.586 -2.460 1.00 1.38 H new ATOM 0 HG21 THR A 27 14.416 -5.361 -1.206 1.00 1.71 H new ATOM 0 HG22 THR A 27 13.389 -6.085 0.055 1.00 1.71 H new ATOM 0 HG23 THR A 27 13.005 -6.345 -1.664 1.00 1.71 H new ATOM 428 N GLN A 28 10.461 -3.434 1.446 1.00 0.73 N ATOM 429 CA GLN A 28 9.903 -2.355 2.252 1.00 0.64 C ATOM 430 C GLN A 28 10.283 -0.970 1.727 1.00 0.71 C ATOM 431 O GLN A 28 9.461 -0.063 1.782 1.00 0.67 O ATOM 432 CB GLN A 28 10.298 -2.547 3.723 1.00 0.82 C ATOM 433 CG GLN A 28 9.765 -1.408 4.601 1.00 0.86 C ATOM 434 CD GLN A 28 9.783 -1.783 6.081 1.00 1.50 C ATOM 435 OE1 GLN A 28 8.850 -2.398 6.584 1.00 2.98 O ATOM 436 NE2 GLN A 28 10.844 -1.423 6.794 1.00 1.70 N ATOM 0 H GLN A 28 10.902 -4.164 2.005 1.00 0.73 H new ATOM 0 HA GLN A 28 8.817 -2.405 2.176 1.00 0.64 H new ATOM 0 HB2 GLN A 28 9.909 -3.499 4.084 1.00 0.82 H new ATOM 0 HB3 GLN A 28 11.384 -2.594 3.806 1.00 0.82 H new ATOM 0 HG2 GLN A 28 10.369 -0.514 4.444 1.00 0.86 H new ATOM 0 HG3 GLN A 28 8.747 -1.162 4.300 1.00 0.86 H new ATOM 0 HE21 GLN A 28 11.607 -0.912 6.350 1.00 1.70 H new ATOM 0 HE22 GLN A 28 10.896 -1.658 7.785 1.00 1.70 H new ATOM 445 N GLN A 29 11.499 -0.799 1.200 1.00 0.87 N ATOM 446 CA GLN A 29 11.927 0.453 0.585 1.00 0.96 C ATOM 447 C GLN A 29 10.886 0.992 -0.400 1.00 0.92 C ATOM 448 O GLN A 29 10.549 2.171 -0.395 1.00 0.91 O ATOM 449 CB GLN A 29 13.286 0.248 -0.092 1.00 1.14 C ATOM 450 CG GLN A 29 13.266 -0.571 -1.386 1.00 2.20 C ATOM 451 CD GLN A 29 14.663 -0.725 -1.964 1.00 3.18 C ATOM 452 OE1 GLN A 29 15.346 -1.710 -1.704 1.00 4.04 O ATOM 453 NE2 GLN A 29 15.095 0.256 -2.750 1.00 3.66 N ATOM 0 H GLN A 29 12.212 -1.528 1.190 1.00 0.87 H new ATOM 0 HA GLN A 29 12.028 1.206 1.366 1.00 0.96 H new ATOM 0 HB2 GLN A 29 13.714 1.226 -0.309 1.00 1.14 H new ATOM 0 HB3 GLN A 29 13.954 -0.242 0.616 1.00 1.14 H new ATOM 0 HG2 GLN A 29 12.841 -1.555 -1.189 1.00 2.20 H new ATOM 0 HG3 GLN A 29 12.619 -0.085 -2.117 1.00 2.20 H new ATOM 0 HE21 GLN A 29 14.495 1.058 -2.941 1.00 3.66 H new ATOM 0 HE22 GLN A 29 16.027 0.206 -3.162 1.00 3.66 H new ATOM 462 N SER A 30 10.380 0.107 -1.251 1.00 0.93 N ATOM 463 CA SER A 30 9.443 0.453 -2.302 1.00 0.99 C ATOM 464 C SER A 30 8.095 0.830 -1.688 1.00 0.83 C ATOM 465 O SER A 30 7.408 1.732 -2.160 1.00 0.84 O ATOM 466 CB SER A 30 9.325 -0.724 -3.270 1.00 1.22 C ATOM 467 OG SER A 30 10.622 -1.150 -3.652 1.00 1.61 O ATOM 0 H SER A 30 10.616 -0.885 -1.226 1.00 0.93 H new ATOM 0 HA SER A 30 9.798 1.318 -2.862 1.00 0.99 H new ATOM 0 HB2 SER A 30 8.785 -1.545 -2.798 1.00 1.22 H new ATOM 0 HB3 SER A 30 8.753 -0.430 -4.150 1.00 1.22 H new ATOM 0 HG SER A 30 10.604 -2.108 -3.859 1.00 1.61 H new ATOM 473 N ILE A 31 7.717 0.146 -0.612 1.00 0.74 N ATOM 474 CA ILE A 31 6.517 0.483 0.130 1.00 0.67 C ATOM 475 C ILE A 31 6.673 1.882 0.752 1.00 0.54 C ATOM 476 O ILE A 31 5.801 2.732 0.580 1.00 0.59 O ATOM 477 CB ILE A 31 6.216 -0.635 1.145 1.00 0.68 C ATOM 478 CG1 ILE A 31 6.144 -2.031 0.498 1.00 1.07 C ATOM 479 CG2 ILE A 31 4.921 -0.338 1.900 1.00 0.81 C ATOM 480 CD1 ILE A 31 5.132 -2.134 -0.646 1.00 0.65 C ATOM 0 H ILE A 31 8.232 -0.650 -0.236 1.00 0.74 H new ATOM 0 HA ILE A 31 5.647 0.542 -0.525 1.00 0.67 H new ATOM 0 HB ILE A 31 7.052 -0.652 1.845 1.00 0.68 H new ATOM 0 HG12 ILE A 31 7.132 -2.297 0.121 1.00 1.07 H new ATOM 0 HG13 ILE A 31 5.887 -2.763 1.264 1.00 1.07 H new ATOM 0 HG21 ILE A 31 4.724 -1.138 2.613 1.00 0.81 H new ATOM 0 HG22 ILE A 31 5.020 0.607 2.434 1.00 0.81 H new ATOM 0 HG23 ILE A 31 4.095 -0.271 1.192 1.00 0.81 H new ATOM 0 HD11 ILE A 31 5.141 -3.147 -1.049 1.00 0.65 H new ATOM 0 HD12 ILE A 31 4.135 -1.901 -0.272 1.00 0.65 H new ATOM 0 HD13 ILE A 31 5.399 -1.428 -1.432 1.00 0.65 H new ATOM 492 N GLU A 32 7.805 2.145 1.415 1.00 0.48 N ATOM 493 CA GLU A 32 8.132 3.451 1.977 1.00 0.45 C ATOM 494 C GLU A 32 8.011 4.522 0.897 1.00 0.51 C ATOM 495 O GLU A 32 7.244 5.473 1.044 1.00 0.59 O ATOM 496 CB GLU A 32 9.536 3.432 2.608 1.00 0.52 C ATOM 497 CG GLU A 32 9.839 4.692 3.438 1.00 0.75 C ATOM 498 CD GLU A 32 9.976 5.954 2.594 1.00 2.34 C ATOM 499 OE1 GLU A 32 10.745 5.924 1.611 1.00 3.51 O ATOM 500 OE2 GLU A 32 9.281 6.936 2.920 1.00 3.81 O ATOM 0 H GLU A 32 8.527 1.443 1.576 1.00 0.48 H new ATOM 0 HA GLU A 32 7.425 3.690 2.771 1.00 0.45 H new ATOM 0 HB2 GLU A 32 9.630 2.553 3.245 1.00 0.52 H new ATOM 0 HB3 GLU A 32 10.282 3.335 1.819 1.00 0.52 H new ATOM 0 HG2 GLU A 32 9.043 4.837 4.169 1.00 0.75 H new ATOM 0 HG3 GLU A 32 10.761 4.536 3.998 1.00 0.75 H new ATOM 507 N GLN A 33 8.747 4.352 -0.207 1.00 0.61 N ATOM 508 CA GLN A 33 8.744 5.341 -1.268 1.00 0.74 C ATOM 509 C GLN A 33 7.302 5.626 -1.691 1.00 0.75 C ATOM 510 O GLN A 33 6.946 6.759 -2.004 1.00 0.84 O ATOM 511 CB GLN A 33 9.679 4.922 -2.418 1.00 0.99 C ATOM 512 CG GLN A 33 9.076 4.201 -3.628 1.00 1.63 C ATOM 513 CD GLN A 33 10.121 3.930 -4.710 1.00 1.96 C ATOM 514 OE1 GLN A 33 11.195 3.410 -4.434 1.00 3.07 O ATOM 515 NE2 GLN A 33 9.820 4.275 -5.959 1.00 2.37 N ATOM 0 H GLN A 33 9.344 3.543 -0.380 1.00 0.61 H new ATOM 0 HA GLN A 33 9.154 6.285 -0.909 1.00 0.74 H new ATOM 0 HB2 GLN A 33 10.178 5.820 -2.783 1.00 0.99 H new ATOM 0 HB3 GLN A 33 10.451 4.276 -1.999 1.00 0.99 H new ATOM 0 HG2 GLN A 33 8.635 3.258 -3.306 1.00 1.63 H new ATOM 0 HG3 GLN A 33 8.270 4.804 -4.045 1.00 1.63 H new ATOM 0 HE21 GLN A 33 8.919 4.707 -6.166 1.00 2.37 H new ATOM 0 HE22 GLN A 33 10.490 4.108 -6.710 1.00 2.37 H new ATOM 524 N LEU A 34 6.465 4.586 -1.677 1.00 0.76 N ATOM 525 CA LEU A 34 5.097 4.688 -2.167 1.00 0.90 C ATOM 526 C LEU A 34 4.330 5.571 -1.202 1.00 0.87 C ATOM 527 O LEU A 34 3.648 6.511 -1.602 1.00 1.03 O ATOM 528 CB LEU A 34 4.435 3.310 -2.253 1.00 0.95 C ATOM 529 CG LEU A 34 3.233 3.266 -3.212 1.00 1.36 C ATOM 530 CD1 LEU A 34 2.160 4.347 -3.094 1.00 1.23 C ATOM 531 CD2 LEU A 34 3.828 3.300 -4.643 1.00 2.84 C ATOM 0 H LEU A 34 6.717 3.661 -1.329 1.00 0.76 H new ATOM 0 HA LEU A 34 5.096 5.113 -3.171 1.00 0.90 H new ATOM 0 HB2 LEU A 34 5.176 2.579 -2.578 1.00 0.95 H new ATOM 0 HB3 LEU A 34 4.107 3.010 -1.258 1.00 0.95 H new ATOM 0 HG LEU A 34 2.682 2.364 -2.947 1.00 1.36 H new ATOM 0 HD11 LEU A 34 1.384 4.173 -3.840 1.00 1.23 H new ATOM 0 HD12 LEU A 34 1.719 4.315 -2.098 1.00 1.23 H new ATOM 0 HD13 LEU A 34 2.610 5.326 -3.260 1.00 1.23 H new ATOM 0 HD21 LEU A 34 3.020 3.271 -5.374 1.00 2.84 H new ATOM 0 HD22 LEU A 34 4.405 4.215 -4.776 1.00 2.84 H new ATOM 0 HD23 LEU A 34 4.479 2.437 -4.787 1.00 2.84 H new ATOM 543 N GLU A 35 4.491 5.277 0.083 1.00 0.72 N ATOM 544 CA GLU A 35 4.001 6.112 1.159 1.00 0.78 C ATOM 545 C GLU A 35 4.503 7.562 1.023 1.00 0.90 C ATOM 546 O GLU A 35 3.745 8.496 1.280 1.00 1.04 O ATOM 547 CB GLU A 35 4.328 5.422 2.495 1.00 0.68 C ATOM 548 CG GLU A 35 3.114 4.590 2.935 1.00 0.95 C ATOM 549 CD GLU A 35 3.430 3.400 3.815 1.00 1.30 C ATOM 550 OE1 GLU A 35 3.944 2.394 3.276 1.00 2.69 O ATOM 551 OE2 GLU A 35 3.020 3.396 4.998 1.00 2.12 O ATOM 0 H GLU A 35 4.974 4.438 0.405 1.00 0.72 H new ATOM 0 HA GLU A 35 2.917 6.216 1.114 1.00 0.78 H new ATOM 0 HB2 GLU A 35 5.204 4.782 2.385 1.00 0.68 H new ATOM 0 HB3 GLU A 35 4.570 6.166 3.254 1.00 0.68 H new ATOM 0 HG2 GLU A 35 2.422 5.242 3.468 1.00 0.95 H new ATOM 0 HG3 GLU A 35 2.596 4.235 2.044 1.00 0.95 H new ATOM 558 N ASN A 36 5.720 7.778 0.523 1.00 0.99 N ATOM 559 CA ASN A 36 6.226 9.116 0.204 1.00 1.20 C ATOM 560 C ASN A 36 5.579 9.746 -1.047 1.00 1.16 C ATOM 561 O ASN A 36 5.915 10.875 -1.400 1.00 1.31 O ATOM 562 CB ASN A 36 7.760 9.088 0.086 1.00 1.56 C ATOM 563 CG ASN A 36 8.470 9.900 1.162 1.00 1.33 C ATOM 564 OD1 ASN A 36 8.183 11.076 1.354 1.00 2.60 O ATOM 565 ND2 ASN A 36 9.452 9.313 1.833 1.00 1.81 N ATOM 0 H ASN A 36 6.385 7.030 0.327 1.00 0.99 H new ATOM 0 HA ASN A 36 5.939 9.763 1.033 1.00 1.20 H new ATOM 0 HB2 ASN A 36 8.101 8.054 0.139 1.00 1.56 H new ATOM 0 HB3 ASN A 36 8.048 9.469 -0.894 1.00 1.56 H new ATOM 0 HD21 ASN A 36 9.984 9.841 2.524 1.00 1.81 H new ATOM 0 HD22 ASN A 36 9.675 8.333 1.658 1.00 1.81 H new ATOM 572 N GLY A 37 4.659 9.051 -1.726 1.00 1.10 N ATOM 573 CA GLY A 37 3.802 9.581 -2.786 1.00 1.30 C ATOM 574 C GLY A 37 4.582 10.219 -3.938 1.00 1.06 C ATOM 575 O GLY A 37 4.204 11.272 -4.445 1.00 1.09 O ATOM 0 H GLY A 37 4.486 8.063 -1.542 1.00 1.10 H new ATOM 0 HA2 GLY A 37 3.183 8.775 -3.179 1.00 1.30 H new ATOM 0 HA3 GLY A 37 3.127 10.323 -2.360 1.00 1.30 H new ATOM 579 N LYS A 38 5.670 9.572 -4.366 1.00 1.55 N ATOM 580 CA LYS A 38 6.603 10.155 -5.333 1.00 2.25 C ATOM 581 C LYS A 38 6.103 9.984 -6.770 1.00 2.23 C ATOM 582 O LYS A 38 6.502 10.738 -7.658 1.00 2.77 O ATOM 583 CB LYS A 38 8.038 9.607 -5.161 1.00 3.02 C ATOM 584 CG LYS A 38 8.256 8.979 -3.779 1.00 3.13 C ATOM 585 CD LYS A 38 9.704 8.733 -3.336 1.00 3.49 C ATOM 586 CE LYS A 38 10.498 10.035 -3.165 1.00 4.05 C ATOM 587 NZ LYS A 38 11.354 10.319 -4.334 1.00 4.86 N ATOM 0 H LYS A 38 5.927 8.636 -4.054 1.00 1.55 H new ATOM 0 HA LYS A 38 6.646 11.224 -5.126 1.00 2.25 H new ATOM 0 HB2 LYS A 38 8.236 8.862 -5.932 1.00 3.02 H new ATOM 0 HB3 LYS A 38 8.754 10.416 -5.308 1.00 3.02 H new ATOM 0 HG2 LYS A 38 7.782 9.622 -3.038 1.00 3.13 H new ATOM 0 HG3 LYS A 38 7.730 8.025 -3.756 1.00 3.13 H new ATOM 0 HD2 LYS A 38 9.704 8.186 -2.393 1.00 3.49 H new ATOM 0 HD3 LYS A 38 10.203 8.102 -4.071 1.00 3.49 H new ATOM 0 HE2 LYS A 38 9.807 10.864 -3.012 1.00 4.05 H new ATOM 0 HE3 LYS A 38 11.117 9.967 -2.270 1.00 4.05 H new ATOM 0 HZ1 LYS A 38 11.533 11.342 -4.393 1.00 4.86 H new ATOM 0 HZ2 LYS A 38 12.258 9.815 -4.233 1.00 4.86 H new ATOM 0 HZ3 LYS A 38 10.875 10.001 -5.201 1.00 4.86 H new ATOM 601 N THR A 39 5.255 8.978 -7.005 1.00 1.85 N ATOM 602 CA THR A 39 4.662 8.694 -8.303 1.00 1.88 C ATOM 603 C THR A 39 3.157 8.936 -8.233 1.00 1.71 C ATOM 604 O THR A 39 2.575 8.964 -7.150 1.00 1.70 O ATOM 605 CB THR A 39 4.999 7.262 -8.742 1.00 2.08 C ATOM 606 OG1 THR A 39 4.653 7.098 -10.103 1.00 3.29 O ATOM 607 CG2 THR A 39 4.272 6.194 -7.917 1.00 1.18 C ATOM 0 H THR A 39 4.959 8.327 -6.277 1.00 1.85 H new ATOM 0 HA THR A 39 5.077 9.363 -9.057 1.00 1.88 H new ATOM 0 HB THR A 39 6.069 7.125 -8.584 1.00 2.08 H new ATOM 0 HG1 THR A 39 4.868 6.185 -10.388 1.00 3.29 H new ATOM 0 HG21 THR A 39 4.552 5.204 -8.276 1.00 1.18 H new ATOM 0 HG22 THR A 39 4.551 6.292 -6.868 1.00 1.18 H new ATOM 0 HG23 THR A 39 3.195 6.326 -8.020 1.00 1.18 H new ATOM 615 N LYS A 40 2.540 9.109 -9.402 1.00 1.74 N ATOM 616 CA LYS A 40 1.115 9.355 -9.527 1.00 1.74 C ATOM 617 C LYS A 40 0.373 8.019 -9.486 1.00 1.44 C ATOM 618 O LYS A 40 -0.665 7.909 -8.839 1.00 1.48 O ATOM 619 CB LYS A 40 0.814 10.139 -10.817 1.00 2.05 C ATOM 620 CG LYS A 40 1.288 11.603 -10.782 1.00 2.68 C ATOM 621 CD LYS A 40 2.792 11.790 -11.049 1.00 3.20 C ATOM 622 CE LYS A 40 3.184 13.270 -10.920 1.00 4.35 C ATOM 623 NZ LYS A 40 4.651 13.463 -10.957 1.00 5.66 N ATOM 0 H LYS A 40 3.028 9.081 -10.297 1.00 1.74 H new ATOM 0 HA LYS A 40 0.770 9.968 -8.695 1.00 1.74 H new ATOM 0 HB2 LYS A 40 1.290 9.633 -11.657 1.00 2.05 H new ATOM 0 HB3 LYS A 40 -0.260 10.119 -11.000 1.00 2.05 H new ATOM 0 HG2 LYS A 40 0.726 12.172 -11.523 1.00 2.68 H new ATOM 0 HG3 LYS A 40 1.049 12.026 -9.806 1.00 2.68 H new ATOM 0 HD2 LYS A 40 3.369 11.192 -10.343 1.00 3.20 H new ATOM 0 HD3 LYS A 40 3.037 11.429 -12.048 1.00 3.20 H new ATOM 0 HE2 LYS A 40 2.724 13.838 -11.728 1.00 4.35 H new ATOM 0 HE3 LYS A 40 2.790 13.669 -9.985 1.00 4.35 H new ATOM 0 HZ1 LYS A 40 4.870 14.476 -10.867 1.00 5.66 H new ATOM 0 HZ2 LYS A 40 5.090 12.942 -10.171 1.00 5.66 H new ATOM 0 HZ3 LYS A 40 5.025 13.107 -11.860 1.00 5.66 H new ATOM 637 N ARG A 41 0.893 7.005 -10.191 1.00 1.24 N ATOM 638 CA ARG A 41 0.296 5.679 -10.233 1.00 1.00 C ATOM 639 C ARG A 41 1.410 4.629 -10.379 1.00 0.90 C ATOM 640 O ARG A 41 2.036 4.570 -11.437 1.00 1.08 O ATOM 641 CB ARG A 41 -0.740 5.622 -11.370 1.00 1.18 C ATOM 642 CG ARG A 41 -1.665 4.400 -11.257 1.00 1.18 C ATOM 643 CD ARG A 41 -1.113 3.144 -11.951 1.00 1.86 C ATOM 644 NE ARG A 41 -1.870 2.832 -13.175 1.00 2.26 N ATOM 645 CZ ARG A 41 -2.995 2.099 -13.231 1.00 3.22 C ATOM 646 NH1 ARG A 41 -3.524 1.592 -12.111 1.00 4.41 N ATOM 647 NH2 ARG A 41 -3.591 1.880 -14.409 1.00 3.69 N ATOM 0 H ARG A 41 1.743 7.090 -10.748 1.00 1.24 H new ATOM 0 HA ARG A 41 -0.235 5.459 -9.307 1.00 1.00 H new ATOM 0 HB2 ARG A 41 -1.340 6.532 -11.357 1.00 1.18 H new ATOM 0 HB3 ARG A 41 -0.222 5.595 -12.329 1.00 1.18 H new ATOM 0 HG2 ARG A 41 -1.833 4.178 -10.203 1.00 1.18 H new ATOM 0 HG3 ARG A 41 -2.635 4.647 -11.689 1.00 1.18 H new ATOM 0 HD2 ARG A 41 -0.062 3.295 -12.199 1.00 1.86 H new ATOM 0 HD3 ARG A 41 -1.160 2.297 -11.266 1.00 1.86 H new ATOM 0 HE ARG A 41 -1.510 3.203 -14.054 1.00 2.26 H new ATOM 0 HH11 ARG A 41 -3.073 1.762 -11.212 1.00 4.41 H new ATOM 0 HH12 ARG A 41 -4.378 1.036 -12.157 1.00 4.41 H new ATOM 0 HH21 ARG A 41 -3.191 2.269 -15.263 1.00 3.69 H new ATOM 0 HH22 ARG A 41 -4.445 1.324 -14.453 1.00 3.69 H new ATOM 661 N PRO A 42 1.682 3.811 -9.350 1.00 0.75 N ATOM 662 CA PRO A 42 2.688 2.764 -9.389 1.00 0.78 C ATOM 663 C PRO A 42 2.187 1.548 -10.162 1.00 0.71 C ATOM 664 O PRO A 42 0.991 1.376 -10.391 1.00 0.73 O ATOM 665 CB PRO A 42 2.947 2.373 -7.933 1.00 0.80 C ATOM 666 CG PRO A 42 1.629 2.711 -7.230 1.00 0.69 C ATOM 667 CD PRO A 42 1.000 3.821 -8.073 1.00 0.68 C ATOM 0 HA PRO A 42 3.590 3.116 -9.889 1.00 0.78 H new ATOM 0 HB2 PRO A 42 3.192 1.315 -7.839 1.00 0.80 H new ATOM 0 HB3 PRO A 42 3.782 2.932 -7.510 1.00 0.80 H new ATOM 0 HG2 PRO A 42 0.977 1.840 -7.176 1.00 0.69 H new ATOM 0 HG3 PRO A 42 1.802 3.044 -6.207 1.00 0.69 H new ATOM 0 HD2 PRO A 42 -0.068 3.649 -8.204 1.00 0.68 H new ATOM 0 HD3 PRO A 42 1.110 4.788 -7.583 1.00 0.68 H new ATOM 675 N ARG A 43 3.118 0.666 -10.521 1.00 0.73 N ATOM 676 CA ARG A 43 2.810 -0.567 -11.225 1.00 0.74 C ATOM 677 C ARG A 43 2.166 -1.574 -10.278 1.00 0.63 C ATOM 678 O ARG A 43 1.250 -2.289 -10.672 1.00 0.63 O ATOM 679 CB ARG A 43 4.105 -1.123 -11.833 1.00 0.90 C ATOM 680 CG ARG A 43 3.866 -2.150 -12.951 1.00 2.15 C ATOM 681 CD ARG A 43 4.268 -1.595 -14.325 1.00 3.20 C ATOM 682 NE ARG A 43 3.310 -0.594 -14.828 1.00 4.85 N ATOM 683 CZ ARG A 43 2.218 -0.877 -15.559 1.00 6.29 C ATOM 684 NH1 ARG A 43 1.851 -2.150 -15.740 1.00 6.47 N ATOM 685 NH2 ARG A 43 1.503 0.111 -16.108 1.00 8.17 N ATOM 0 H ARG A 43 4.112 0.792 -10.328 1.00 0.73 H new ATOM 0 HA ARG A 43 2.096 -0.371 -12.025 1.00 0.74 H new ATOM 0 HB2 ARG A 43 4.695 -0.297 -12.230 1.00 0.90 H new ATOM 0 HB3 ARG A 43 4.697 -1.587 -11.044 1.00 0.90 H new ATOM 0 HG2 ARG A 43 4.437 -3.055 -12.742 1.00 2.15 H new ATOM 0 HG3 ARG A 43 2.814 -2.433 -12.966 1.00 2.15 H new ATOM 0 HD2 ARG A 43 5.258 -1.144 -14.256 1.00 3.20 H new ATOM 0 HD3 ARG A 43 4.340 -2.416 -15.039 1.00 3.20 H new ATOM 0 HE ARG A 43 3.489 0.385 -14.605 1.00 4.85 H new ATOM 0 HH11 ARG A 43 2.399 -2.903 -15.324 1.00 6.47 H new ATOM 0 HH12 ARG A 43 1.023 -2.368 -16.294 1.00 6.47 H new ATOM 0 HH21 ARG A 43 1.786 1.082 -15.972 1.00 8.17 H new ATOM 0 HH22 ARG A 43 0.675 -0.106 -16.662 1.00 8.17 H new ATOM 699 N PHE A 44 2.624 -1.611 -9.022 1.00 0.59 N ATOM 700 CA PHE A 44 2.148 -2.572 -8.032 1.00 0.51 C ATOM 701 C PHE A 44 0.986 -1.995 -7.226 1.00 0.47 C ATOM 702 O PHE A 44 0.679 -2.492 -6.145 1.00 0.46 O ATOM 703 CB PHE A 44 3.308 -3.021 -7.133 1.00 0.58 C ATOM 704 CG PHE A 44 4.066 -1.890 -6.464 1.00 0.64 C ATOM 705 CD1 PHE A 44 5.162 -1.296 -7.115 1.00 2.19 C ATOM 706 CD2 PHE A 44 3.671 -1.425 -5.196 1.00 1.51 C ATOM 707 CE1 PHE A 44 5.846 -0.228 -6.511 1.00 2.28 C ATOM 708 CE2 PHE A 44 4.371 -0.373 -4.581 1.00 1.54 C ATOM 709 CZ PHE A 44 5.460 0.226 -5.237 1.00 0.96 C ATOM 0 H PHE A 44 3.336 -0.973 -8.667 1.00 0.59 H new ATOM 0 HA PHE A 44 1.767 -3.454 -8.548 1.00 0.51 H new ATOM 0 HB2 PHE A 44 2.916 -3.684 -6.362 1.00 0.58 H new ATOM 0 HB3 PHE A 44 4.008 -3.606 -7.730 1.00 0.58 H new ATOM 0 HD1 PHE A 44 5.478 -1.662 -8.081 1.00 2.19 H new ATOM 0 HD2 PHE A 44 2.828 -1.877 -4.694 1.00 1.51 H new ATOM 0 HE1 PHE A 44 6.669 0.245 -7.026 1.00 2.28 H new ATOM 0 HE2 PHE A 44 4.072 -0.025 -3.603 1.00 1.54 H new ATOM 0 HZ PHE A 44 5.999 1.033 -4.764 1.00 0.96 H new ATOM 719 N LEU A 45 0.303 -0.971 -7.756 1.00 0.57 N ATOM 720 CA LEU A 45 -0.888 -0.447 -7.104 1.00 0.72 C ATOM 721 C LEU A 45 -1.928 -1.546 -6.826 1.00 0.72 C ATOM 722 O LEU A 45 -2.380 -1.655 -5.685 1.00 0.75 O ATOM 723 CB LEU A 45 -1.490 0.724 -7.900 1.00 0.92 C ATOM 724 CG LEU A 45 -2.434 1.570 -7.032 1.00 0.96 C ATOM 725 CD1 LEU A 45 -1.732 2.467 -5.999 1.00 2.59 C ATOM 726 CD2 LEU A 45 -3.278 2.475 -7.918 1.00 1.65 C ATOM 0 H LEU A 45 0.557 -0.499 -8.624 1.00 0.57 H new ATOM 0 HA LEU A 45 -0.580 -0.059 -6.133 1.00 0.72 H new ATOM 0 HB2 LEU A 45 -0.688 1.353 -8.286 1.00 0.92 H new ATOM 0 HB3 LEU A 45 -2.035 0.338 -8.761 1.00 0.92 H new ATOM 0 HG LEU A 45 -3.032 0.844 -6.482 1.00 0.96 H new ATOM 0 HD11 LEU A 45 -2.479 3.025 -5.435 1.00 2.59 H new ATOM 0 HD12 LEU A 45 -1.149 1.849 -5.317 1.00 2.59 H new ATOM 0 HD13 LEU A 45 -1.070 3.164 -6.513 1.00 2.59 H new ATOM 0 HD21 LEU A 45 -3.945 3.072 -7.297 1.00 1.65 H new ATOM 0 HD22 LEU A 45 -2.626 3.136 -8.490 1.00 1.65 H new ATOM 0 HD23 LEU A 45 -3.868 1.866 -8.603 1.00 1.65 H new ATOM 738 N PRO A 46 -2.329 -2.367 -7.820 1.00 0.74 N ATOM 739 CA PRO A 46 -3.319 -3.395 -7.575 1.00 0.81 C ATOM 740 C PRO A 46 -2.788 -4.414 -6.580 1.00 0.72 C ATOM 741 O PRO A 46 -3.505 -4.786 -5.662 1.00 0.83 O ATOM 742 CB PRO A 46 -3.683 -4.005 -8.929 1.00 0.91 C ATOM 743 CG PRO A 46 -2.529 -3.635 -9.858 1.00 0.87 C ATOM 744 CD PRO A 46 -1.798 -2.479 -9.174 1.00 0.74 C ATOM 0 HA PRO A 46 -4.222 -2.987 -7.121 1.00 0.81 H new ATOM 0 HB2 PRO A 46 -3.798 -5.086 -8.856 1.00 0.91 H new ATOM 0 HB3 PRO A 46 -4.629 -3.608 -9.298 1.00 0.91 H new ATOM 0 HG2 PRO A 46 -1.862 -4.484 -10.011 1.00 0.87 H new ATOM 0 HG3 PRO A 46 -2.897 -3.338 -10.840 1.00 0.87 H new ATOM 0 HD2 PRO A 46 -0.724 -2.664 -9.151 1.00 0.74 H new ATOM 0 HD3 PRO A 46 -1.950 -1.550 -9.724 1.00 0.74 H new ATOM 752 N GLU A 47 -1.531 -4.831 -6.736 1.00 0.56 N ATOM 753 CA GLU A 47 -0.926 -5.827 -5.874 1.00 0.45 C ATOM 754 C GLU A 47 -0.929 -5.359 -4.418 1.00 0.42 C ATOM 755 O GLU A 47 -1.295 -6.117 -3.521 1.00 0.46 O ATOM 756 CB GLU A 47 0.476 -6.153 -6.389 1.00 0.42 C ATOM 757 CG GLU A 47 0.430 -6.517 -7.879 1.00 0.77 C ATOM 758 CD GLU A 47 1.525 -7.506 -8.241 1.00 1.24 C ATOM 759 OE1 GLU A 47 2.639 -7.020 -8.534 1.00 2.00 O ATOM 760 OE2 GLU A 47 1.216 -8.715 -8.218 1.00 2.64 O ATOM 0 H GLU A 47 -0.910 -4.483 -7.466 1.00 0.56 H new ATOM 0 HA GLU A 47 -1.512 -6.746 -5.898 1.00 0.45 H new ATOM 0 HB2 GLU A 47 1.134 -5.297 -6.238 1.00 0.42 H new ATOM 0 HB3 GLU A 47 0.896 -6.982 -5.819 1.00 0.42 H new ATOM 0 HG2 GLU A 47 -0.543 -6.944 -8.121 1.00 0.77 H new ATOM 0 HG3 GLU A 47 0.540 -5.614 -8.479 1.00 0.77 H new ATOM 767 N LEU A 48 -0.558 -4.096 -4.179 1.00 0.48 N ATOM 768 CA LEU A 48 -0.653 -3.482 -2.863 1.00 0.59 C ATOM 769 C LEU A 48 -2.105 -3.553 -2.391 1.00 0.63 C ATOM 770 O LEU A 48 -2.394 -4.119 -1.335 1.00 0.66 O ATOM 771 CB LEU A 48 -0.108 -2.042 -2.936 1.00 0.65 C ATOM 772 CG LEU A 48 0.238 -1.362 -1.599 1.00 0.93 C ATOM 773 CD1 LEU A 48 -0.890 -1.400 -0.571 1.00 1.70 C ATOM 774 CD2 LEU A 48 1.498 -1.962 -0.978 1.00 2.56 C ATOM 0 H LEU A 48 -0.184 -3.476 -4.897 1.00 0.48 H new ATOM 0 HA LEU A 48 -0.047 -4.014 -2.129 1.00 0.59 H new ATOM 0 HB2 LEU A 48 0.789 -2.049 -3.555 1.00 0.65 H new ATOM 0 HB3 LEU A 48 -0.845 -1.425 -3.450 1.00 0.65 H new ATOM 0 HG LEU A 48 0.407 -0.316 -1.856 1.00 0.93 H new ATOM 0 HD11 LEU A 48 -0.567 -0.901 0.342 1.00 1.70 H new ATOM 0 HD12 LEU A 48 -1.766 -0.890 -0.973 1.00 1.70 H new ATOM 0 HD13 LEU A 48 -1.144 -2.436 -0.348 1.00 1.70 H new ATOM 0 HD21 LEU A 48 1.714 -1.459 -0.035 1.00 2.56 H new ATOM 0 HD22 LEU A 48 1.343 -3.025 -0.795 1.00 2.56 H new ATOM 0 HD23 LEU A 48 2.338 -1.830 -1.660 1.00 2.56 H new ATOM 786 N ALA A 49 -3.017 -2.989 -3.189 1.00 0.74 N ATOM 787 CA ALA A 49 -4.430 -2.919 -2.851 1.00 0.90 C ATOM 788 C ALA A 49 -4.966 -4.294 -2.420 1.00 0.84 C ATOM 789 O ALA A 49 -5.586 -4.424 -1.364 1.00 0.91 O ATOM 790 CB ALA A 49 -5.222 -2.322 -4.025 1.00 1.04 C ATOM 0 H ALA A 49 -2.788 -2.568 -4.090 1.00 0.74 H new ATOM 0 HA ALA A 49 -4.558 -2.257 -1.995 1.00 0.90 H new ATOM 0 HB1 ALA A 49 -6.279 -2.273 -3.763 1.00 1.04 H new ATOM 0 HB2 ALA A 49 -4.854 -1.318 -4.239 1.00 1.04 H new ATOM 0 HB3 ALA A 49 -5.095 -2.950 -4.907 1.00 1.04 H new ATOM 796 N SER A 50 -4.687 -5.334 -3.208 1.00 0.75 N ATOM 797 CA SER A 50 -5.149 -6.685 -2.949 1.00 0.74 C ATOM 798 C SER A 50 -4.440 -7.297 -1.741 1.00 0.57 C ATOM 799 O SER A 50 -5.087 -7.906 -0.893 1.00 0.59 O ATOM 800 CB SER A 50 -4.973 -7.539 -4.211 1.00 0.85 C ATOM 801 OG SER A 50 -3.630 -7.558 -4.652 1.00 1.85 O ATOM 0 H SER A 50 -4.125 -5.253 -4.055 1.00 0.75 H new ATOM 0 HA SER A 50 -6.210 -6.654 -2.700 1.00 0.74 H new ATOM 0 HB2 SER A 50 -5.303 -8.558 -4.009 1.00 0.85 H new ATOM 0 HB3 SER A 50 -5.610 -7.149 -5.005 1.00 0.85 H new ATOM 0 HG SER A 50 -3.423 -6.715 -5.106 1.00 1.85 H new ATOM 807 N ALA A 51 -3.113 -7.146 -1.655 1.00 0.50 N ATOM 808 CA ALA A 51 -2.318 -7.664 -0.546 1.00 0.59 C ATOM 809 C ALA A 51 -2.855 -7.155 0.793 1.00 0.68 C ATOM 810 O ALA A 51 -2.856 -7.898 1.781 1.00 0.84 O ATOM 811 CB ALA A 51 -0.848 -7.271 -0.722 1.00 0.70 C ATOM 0 H ALA A 51 -2.561 -6.657 -2.360 1.00 0.50 H new ATOM 0 HA ALA A 51 -2.392 -8.752 -0.547 1.00 0.59 H new ATOM 0 HB1 ALA A 51 -0.264 -7.663 0.111 1.00 0.70 H new ATOM 0 HB2 ALA A 51 -0.470 -7.685 -1.657 1.00 0.70 H new ATOM 0 HB3 ALA A 51 -0.762 -6.185 -0.746 1.00 0.70 H new ATOM 817 N LEU A 52 -3.292 -5.891 0.804 1.00 0.68 N ATOM 818 CA LEU A 52 -3.962 -5.261 1.932 1.00 0.80 C ATOM 819 C LEU A 52 -5.415 -5.727 2.079 1.00 0.84 C ATOM 820 O LEU A 52 -5.869 -5.971 3.195 1.00 1.12 O ATOM 821 CB LEU A 52 -3.898 -3.732 1.780 1.00 0.83 C ATOM 822 CG LEU A 52 -2.792 -3.140 2.664 1.00 1.04 C ATOM 823 CD1 LEU A 52 -2.542 -1.663 2.341 1.00 2.02 C ATOM 824 CD2 LEU A 52 -3.109 -3.335 4.159 1.00 1.70 C ATOM 0 H LEU A 52 -3.184 -5.267 0.005 1.00 0.68 H new ATOM 0 HA LEU A 52 -3.441 -5.562 2.841 1.00 0.80 H new ATOM 0 HB2 LEU A 52 -3.713 -3.474 0.737 1.00 0.83 H new ATOM 0 HB3 LEU A 52 -4.859 -3.295 2.051 1.00 0.83 H new ATOM 0 HG LEU A 52 -1.873 -3.683 2.443 1.00 1.04 H new ATOM 0 HD11 LEU A 52 -1.753 -1.278 2.987 1.00 2.02 H new ATOM 0 HD12 LEU A 52 -2.239 -1.565 1.299 1.00 2.02 H new ATOM 0 HD13 LEU A 52 -3.457 -1.094 2.508 1.00 2.02 H new ATOM 0 HD21 LEU A 52 -2.307 -2.905 4.760 1.00 1.70 H new ATOM 0 HD22 LEU A 52 -4.049 -2.838 4.399 1.00 1.70 H new ATOM 0 HD23 LEU A 52 -3.195 -4.400 4.377 1.00 1.70 H new ATOM 836 N GLY A 53 -6.160 -5.795 0.974 1.00 0.71 N ATOM 837 CA GLY A 53 -7.560 -6.205 0.940 1.00 0.80 C ATOM 838 C GLY A 53 -8.477 -5.001 0.736 1.00 0.71 C ATOM 839 O GLY A 53 -9.355 -4.737 1.561 1.00 0.92 O ATOM 0 H GLY A 53 -5.792 -5.559 0.052 1.00 0.71 H new ATOM 0 HA2 GLY A 53 -7.713 -6.924 0.135 1.00 0.80 H new ATOM 0 HA3 GLY A 53 -7.818 -6.710 1.871 1.00 0.80 H new ATOM 843 N VAL A 54 -8.207 -4.230 -0.321 1.00 0.53 N ATOM 844 CA VAL A 54 -8.943 -3.048 -0.756 1.00 0.50 C ATOM 845 C VAL A 54 -8.820 -2.954 -2.274 1.00 0.55 C ATOM 846 O VAL A 54 -8.105 -3.743 -2.891 1.00 0.61 O ATOM 847 CB VAL A 54 -8.394 -1.760 -0.105 1.00 0.50 C ATOM 848 CG1 VAL A 54 -9.018 -1.518 1.265 1.00 0.73 C ATOM 849 CG2 VAL A 54 -6.863 -1.777 -0.020 1.00 0.86 C ATOM 0 H VAL A 54 -7.416 -4.431 -0.933 1.00 0.53 H new ATOM 0 HA VAL A 54 -9.985 -3.143 -0.451 1.00 0.50 H new ATOM 0 HB VAL A 54 -8.677 -0.928 -0.750 1.00 0.50 H new ATOM 0 HG11 VAL A 54 -8.609 -0.603 1.695 1.00 0.73 H new ATOM 0 HG12 VAL A 54 -10.098 -1.418 1.160 1.00 0.73 H new ATOM 0 HG13 VAL A 54 -8.793 -2.359 1.921 1.00 0.73 H new ATOM 0 HG21 VAL A 54 -6.514 -0.854 0.444 1.00 0.86 H new ATOM 0 HG22 VAL A 54 -6.541 -2.629 0.580 1.00 0.86 H new ATOM 0 HG23 VAL A 54 -6.444 -1.860 -1.023 1.00 0.86 H new ATOM 859 N SER A 55 -9.500 -1.970 -2.861 1.00 0.59 N ATOM 860 CA SER A 55 -9.522 -1.700 -4.279 1.00 0.68 C ATOM 861 C SER A 55 -8.541 -0.573 -4.649 1.00 0.62 C ATOM 862 O SER A 55 -8.141 0.246 -3.818 1.00 0.67 O ATOM 863 CB SER A 55 -10.972 -1.363 -4.628 1.00 0.76 C ATOM 864 OG SER A 55 -11.494 -0.439 -3.691 1.00 0.77 O ATOM 0 H SER A 55 -10.073 -1.316 -2.328 1.00 0.59 H new ATOM 0 HA SER A 55 -9.189 -2.562 -4.857 1.00 0.68 H new ATOM 0 HB2 SER A 55 -11.025 -0.944 -5.633 1.00 0.76 H new ATOM 0 HB3 SER A 55 -11.575 -2.271 -4.630 1.00 0.76 H new ATOM 0 HG SER A 55 -12.064 0.210 -4.154 1.00 0.77 H new ATOM 870 N VAL A 56 -8.156 -0.523 -5.923 1.00 0.66 N ATOM 871 CA VAL A 56 -7.258 0.483 -6.481 1.00 0.73 C ATOM 872 C VAL A 56 -7.896 1.874 -6.483 1.00 0.69 C ATOM 873 O VAL A 56 -7.264 2.857 -6.088 1.00 0.75 O ATOM 874 CB VAL A 56 -6.875 0.016 -7.896 1.00 0.83 C ATOM 875 CG1 VAL A 56 -6.398 1.164 -8.782 1.00 0.87 C ATOM 876 CG2 VAL A 56 -5.784 -1.048 -7.791 1.00 1.11 C ATOM 0 H VAL A 56 -8.471 -1.203 -6.615 1.00 0.66 H new ATOM 0 HA VAL A 56 -6.363 0.579 -5.866 1.00 0.73 H new ATOM 0 HB VAL A 56 -7.768 -0.396 -8.365 1.00 0.83 H new ATOM 0 HG11 VAL A 56 -6.141 0.779 -9.769 1.00 0.87 H new ATOM 0 HG12 VAL A 56 -7.192 1.904 -8.877 1.00 0.87 H new ATOM 0 HG13 VAL A 56 -5.520 1.629 -8.334 1.00 0.87 H new ATOM 0 HG21 VAL A 56 -5.507 -1.385 -8.790 1.00 1.11 H new ATOM 0 HG22 VAL A 56 -4.910 -0.625 -7.295 1.00 1.11 H new ATOM 0 HG23 VAL A 56 -6.156 -1.894 -7.213 1.00 1.11 H new ATOM 886 N ASP A 57 -9.148 1.964 -6.931 1.00 0.66 N ATOM 887 CA ASP A 57 -9.969 3.151 -6.749 1.00 0.69 C ATOM 888 C ASP A 57 -9.849 3.648 -5.311 1.00 0.65 C ATOM 889 O ASP A 57 -9.631 4.842 -5.097 1.00 0.82 O ATOM 890 CB ASP A 57 -11.428 2.837 -7.105 1.00 0.70 C ATOM 891 CG ASP A 57 -11.817 1.461 -6.598 1.00 1.78 C ATOM 892 OD1 ASP A 57 -11.444 0.507 -7.318 1.00 2.65 O ATOM 893 OD2 ASP A 57 -12.310 1.362 -5.453 1.00 3.01 O ATOM 0 H ASP A 57 -9.619 1.210 -7.432 1.00 0.66 H new ATOM 0 HA ASP A 57 -9.619 3.941 -7.414 1.00 0.69 H new ATOM 0 HB2 ASP A 57 -12.085 3.590 -6.669 1.00 0.70 H new ATOM 0 HB3 ASP A 57 -11.563 2.884 -8.186 1.00 0.70 H new ATOM 898 N TRP A 58 -9.934 2.745 -4.326 1.00 0.53 N ATOM 899 CA TRP A 58 -9.847 3.162 -2.939 1.00 0.62 C ATOM 900 C TRP A 58 -8.455 3.690 -2.604 1.00 0.71 C ATOM 901 O TRP A 58 -8.333 4.752 -1.980 1.00 0.91 O ATOM 902 CB TRP A 58 -10.342 2.094 -1.952 1.00 0.64 C ATOM 903 CG TRP A 58 -10.191 2.428 -0.492 1.00 0.80 C ATOM 904 CD1 TRP A 58 -11.104 3.050 0.291 1.00 1.11 C ATOM 905 CD2 TRP A 58 -9.028 2.216 0.372 1.00 0.71 C ATOM 906 NE1 TRP A 58 -10.585 3.264 1.536 1.00 1.15 N ATOM 907 CE2 TRP A 58 -9.323 2.741 1.665 1.00 0.92 C ATOM 908 CE3 TRP A 58 -7.739 1.672 0.187 1.00 0.54 C ATOM 909 CZ2 TRP A 58 -8.408 2.707 2.724 1.00 0.92 C ATOM 910 CZ3 TRP A 58 -6.811 1.636 1.245 1.00 0.61 C ATOM 911 CH2 TRP A 58 -7.150 2.133 2.507 1.00 0.76 C ATOM 0 H TRP A 58 -10.060 1.743 -4.468 1.00 0.53 H new ATOM 0 HA TRP A 58 -10.540 3.994 -2.816 1.00 0.62 H new ATOM 0 HB2 TRP A 58 -11.396 1.901 -2.154 1.00 0.64 H new ATOM 0 HB3 TRP A 58 -9.805 1.167 -2.150 1.00 0.64 H new ATOM 0 HD1 TRP A 58 -12.097 3.335 -0.023 1.00 1.11 H new ATOM 0 HE1 TRP A 58 -11.078 3.755 2.282 1.00 1.15 H new ATOM 0 HE3 TRP A 58 -7.461 1.278 -0.779 1.00 0.54 H new ATOM 0 HZ2 TRP A 58 -8.668 3.116 3.689 1.00 0.92 H new ATOM 0 HZ3 TRP A 58 -5.828 1.220 1.080 1.00 0.61 H new ATOM 0 HH2 TRP A 58 -6.439 2.074 3.317 1.00 0.76 H new ATOM 922 N LEU A 59 -7.418 2.965 -3.037 1.00 0.68 N ATOM 923 CA LEU A 59 -6.037 3.419 -2.928 1.00 0.82 C ATOM 924 C LEU A 59 -5.882 4.854 -3.436 1.00 1.19 C ATOM 925 O LEU A 59 -5.291 5.681 -2.743 1.00 1.63 O ATOM 926 CB LEU A 59 -5.071 2.458 -3.651 1.00 0.75 C ATOM 927 CG LEU A 59 -4.507 1.288 -2.824 1.00 0.57 C ATOM 928 CD1 LEU A 59 -3.222 0.748 -3.456 1.00 1.12 C ATOM 929 CD2 LEU A 59 -4.140 1.646 -1.382 1.00 0.95 C ATOM 0 H LEU A 59 -7.518 2.048 -3.472 1.00 0.68 H new ATOM 0 HA LEU A 59 -5.772 3.415 -1.871 1.00 0.82 H new ATOM 0 HB2 LEU A 59 -5.588 2.044 -4.516 1.00 0.75 H new ATOM 0 HB3 LEU A 59 -4.232 3.041 -4.030 1.00 0.75 H new ATOM 0 HG LEU A 59 -5.318 0.559 -2.815 1.00 0.57 H new ATOM 0 HD11 LEU A 59 -2.840 -0.078 -2.856 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -3.433 0.396 -4.466 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -2.476 1.541 -3.498 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -3.752 0.762 -0.875 1.00 0.95 H new ATOM 0 HD22 LEU A 59 -3.380 2.427 -1.383 1.00 0.95 H new ATOM 0 HD23 LEU A 59 -5.027 2.004 -0.859 1.00 0.95 H new ATOM 941 N LEU A 60 -6.424 5.168 -4.616 1.00 1.09 N ATOM 942 CA LEU A 60 -6.386 6.538 -5.108 1.00 1.41 C ATOM 943 C LEU A 60 -7.209 7.454 -4.194 1.00 1.57 C ATOM 944 O LEU A 60 -6.670 8.412 -3.636 1.00 1.86 O ATOM 945 CB LEU A 60 -6.851 6.639 -6.572 1.00 1.51 C ATOM 946 CG LEU A 60 -5.884 6.098 -7.651 1.00 1.63 C ATOM 947 CD1 LEU A 60 -5.665 7.161 -8.737 1.00 2.93 C ATOM 948 CD2 LEU A 60 -4.500 5.662 -7.156 1.00 1.87 C ATOM 0 H LEU A 60 -6.886 4.502 -5.235 1.00 1.09 H new ATOM 0 HA LEU A 60 -5.348 6.871 -5.087 1.00 1.41 H new ATOM 0 HB2 LEU A 60 -7.797 6.105 -6.665 1.00 1.51 H new ATOM 0 HB3 LEU A 60 -7.053 7.687 -6.792 1.00 1.51 H new ATOM 0 HG LEU A 60 -6.381 5.201 -8.022 1.00 1.63 H new ATOM 0 HD11 LEU A 60 -4.983 6.773 -9.494 1.00 2.93 H new ATOM 0 HD12 LEU A 60 -6.619 7.409 -9.202 1.00 2.93 H new ATOM 0 HD13 LEU A 60 -5.237 8.057 -8.288 1.00 2.93 H new ATOM 0 HD21 LEU A 60 -3.909 5.301 -7.998 1.00 1.87 H new ATOM 0 HD22 LEU A 60 -3.994 6.511 -6.695 1.00 1.87 H new ATOM 0 HD23 LEU A 60 -4.611 4.864 -6.422 1.00 1.87 H new ATOM 960 N ASN A 61 -8.518 7.205 -4.057 1.00 1.38 N ATOM 961 CA ASN A 61 -9.411 8.154 -3.397 1.00 1.48 C ATOM 962 C ASN A 61 -10.680 7.545 -2.804 1.00 1.94 C ATOM 963 O ASN A 61 -11.772 8.049 -3.035 1.00 3.33 O ATOM 964 CB ASN A 61 -9.715 9.372 -4.282 1.00 1.95 C ATOM 965 CG ASN A 61 -10.608 9.084 -5.491 1.00 1.94 C ATOM 966 OD1 ASN A 61 -11.639 9.721 -5.674 1.00 2.65 O ATOM 967 ND2 ASN A 61 -10.210 8.155 -6.357 1.00 1.87 N ATOM 0 H ASN A 61 -8.976 6.358 -4.394 1.00 1.38 H new ATOM 0 HA ASN A 61 -8.846 8.500 -2.531 1.00 1.48 H new ATOM 0 HB2 ASN A 61 -10.193 10.137 -3.670 1.00 1.95 H new ATOM 0 HB3 ASN A 61 -8.773 9.790 -4.636 1.00 1.95 H new ATOM 0 HD21 ASN A 61 -10.766 7.963 -7.190 1.00 1.87 H new ATOM 0 HD22 ASN A 61 -9.349 7.635 -6.187 1.00 1.87 H new ATOM 974 N GLY A 62 -10.538 6.523 -1.961 1.00 1.56 N ATOM 975 CA GLY A 62 -11.697 5.840 -1.393 1.00 2.74 C ATOM 976 C GLY A 62 -12.039 6.197 0.046 1.00 2.35 C ATOM 977 O GLY A 62 -13.211 6.321 0.380 1.00 3.76 O ATOM 0 H GLY A 62 -9.637 6.152 -1.658 1.00 1.56 H new ATOM 0 HA2 GLY A 62 -12.564 6.057 -2.017 1.00 2.74 H new ATOM 0 HA3 GLY A 62 -11.525 4.765 -1.449 1.00 2.74 H new