USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 413 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 6 TYR OH : rot 62:sc= 0.145 USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0.136 USER MOD Single : A 7 ASN : amide:sc= -0.214 K(o=-0.21,f=-1.5!) USER MOD Single : A 12 GLN : amide:sc= -8.21! C(o=-8.2!,f=-14!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 154:sc= -0.0695 (180deg=-0.702) USER MOD Single : A 35 GLN : amide:sc= -0.194 X(o=-0.19,f=-0.19) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -144:sc= -0.0236 (180deg=-0.524) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.772 USER MOD Single : A 49 GLN : amide:sc= -0.0208 K(o=-0.021,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 13.955 3.277 -3.770 1.00 0.82 N ATOM 26 CA LEU A 3 12.936 4.250 -4.283 1.00 0.75 C ATOM 27 C LEU A 3 11.818 3.513 -5.020 1.00 0.60 C ATOM 28 O LEU A 3 10.646 3.739 -4.785 1.00 0.55 O ATOM 29 CB LEU A 3 13.699 5.137 -5.270 1.00 0.85 C ATOM 30 CG LEU A 3 12.799 6.281 -5.740 1.00 1.06 C ATOM 31 CD1 LEU A 3 12.754 7.364 -4.662 1.00 1.23 C ATOM 32 CD2 LEU A 3 13.360 6.875 -7.035 1.00 1.69 C ATOM 0 HA LEU A 3 12.476 4.818 -3.475 1.00 0.75 H new ATOM 0 HB2 LEU A 3 14.595 5.538 -4.796 1.00 0.85 H new ATOM 0 HB3 LEU A 3 14.028 4.546 -6.125 1.00 0.85 H new ATOM 0 HG LEU A 3 11.793 5.902 -5.921 1.00 1.06 H new ATOM 0 HD11 LEU A 3 12.113 8.181 -4.994 1.00 1.23 H new ATOM 0 HD12 LEU A 3 12.356 6.942 -3.739 1.00 1.23 H new ATOM 0 HD13 LEU A 3 13.761 7.742 -4.484 1.00 1.23 H new ATOM 0 HD21 LEU A 3 12.718 7.690 -7.369 1.00 1.69 H new ATOM 0 HD22 LEU A 3 14.366 7.255 -6.855 1.00 1.69 H new ATOM 0 HD23 LEU A 3 13.396 6.103 -7.804 1.00 1.69 H new ATOM 44 N VAL A 4 12.185 2.651 -5.927 1.00 0.64 N ATOM 45 CA VAL A 4 11.163 1.899 -6.721 1.00 0.67 C ATOM 46 C VAL A 4 10.266 1.062 -5.794 1.00 0.58 C ATOM 47 O VAL A 4 9.055 1.100 -5.903 1.00 0.52 O ATOM 48 CB VAL A 4 11.984 1.011 -7.674 1.00 0.91 C ATOM 49 CG1 VAL A 4 11.074 0.015 -8.404 1.00 1.52 C ATOM 50 CG2 VAL A 4 12.686 1.899 -8.704 1.00 1.37 C ATOM 0 H VAL A 4 13.154 2.431 -6.156 1.00 0.64 H new ATOM 0 HA VAL A 4 10.489 2.558 -7.269 1.00 0.67 H new ATOM 0 HB VAL A 4 12.718 0.453 -7.092 1.00 0.91 H new ATOM 0 HG11 VAL A 4 11.673 -0.603 -9.072 1.00 1.52 H new ATOM 0 HG12 VAL A 4 10.572 -0.621 -7.675 1.00 1.52 H new ATOM 0 HG13 VAL A 4 10.329 0.560 -8.984 1.00 1.52 H new ATOM 0 HG21 VAL A 4 13.270 1.277 -9.383 1.00 1.37 H new ATOM 0 HG22 VAL A 4 11.941 2.456 -9.272 1.00 1.37 H new ATOM 0 HG23 VAL A 4 13.348 2.597 -8.192 1.00 1.37 H new ATOM 60 N LEU A 5 10.845 0.307 -4.893 1.00 0.62 N ATOM 61 CA LEU A 5 10.012 -0.533 -3.973 1.00 0.61 C ATOM 62 C LEU A 5 9.070 0.348 -3.142 1.00 0.46 C ATOM 63 O LEU A 5 7.902 0.044 -2.994 1.00 0.41 O ATOM 64 CB LEU A 5 11.012 -1.253 -3.065 1.00 0.77 C ATOM 65 CG LEU A 5 11.784 -2.301 -3.874 1.00 1.13 C ATOM 66 CD1 LEU A 5 12.955 -2.828 -3.039 1.00 1.92 C ATOM 67 CD2 LEU A 5 10.848 -3.467 -4.238 1.00 1.49 C ATOM 0 H LEU A 5 11.853 0.235 -4.754 1.00 0.62 H new ATOM 0 HA LEU A 5 9.384 -1.234 -4.523 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.705 -0.534 -2.629 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.488 -1.732 -2.238 1.00 0.77 H new ATOM 0 HG LEU A 5 12.164 -1.844 -4.788 1.00 1.13 H new ATOM 0 HD11 LEU A 5 13.505 -3.574 -3.613 1.00 1.92 H new ATOM 0 HD12 LEU A 5 13.620 -2.003 -2.784 1.00 1.92 H new ATOM 0 HD13 LEU A 5 12.574 -3.283 -2.125 1.00 1.92 H new ATOM 0 HD21 LEU A 5 11.400 -4.211 -4.813 1.00 1.49 H new ATOM 0 HD22 LEU A 5 10.465 -3.925 -3.326 1.00 1.49 H new ATOM 0 HD23 LEU A 5 10.015 -3.093 -4.833 1.00 1.49 H new ATOM 79 N TYR A 6 9.568 1.434 -2.600 1.00 0.44 N ATOM 80 CA TYR A 6 8.695 2.332 -1.778 1.00 0.41 C ATOM 81 C TYR A 6 7.528 2.859 -2.621 1.00 0.32 C ATOM 82 O TYR A 6 6.399 2.907 -2.173 1.00 0.35 O ATOM 83 CB TYR A 6 9.589 3.490 -1.331 1.00 0.54 C ATOM 84 CG TYR A 6 8.839 4.335 -0.329 1.00 1.20 C ATOM 85 CD1 TYR A 6 7.902 5.281 -0.766 1.00 1.81 C ATOM 86 CD2 TYR A 6 9.070 4.163 1.041 1.00 2.14 C ATOM 87 CE1 TYR A 6 7.200 6.055 0.167 1.00 2.57 C ATOM 88 CE2 TYR A 6 8.367 4.934 1.973 1.00 2.94 C ATOM 89 CZ TYR A 6 7.431 5.881 1.538 1.00 2.97 C ATOM 90 OH TYR A 6 6.731 6.637 2.459 1.00 3.87 O ATOM 0 H TYR A 6 10.538 1.737 -2.691 1.00 0.44 H new ATOM 0 HA TYR A 6 8.267 1.803 -0.927 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.507 3.106 -0.887 1.00 0.54 H new ATOM 0 HB3 TYR A 6 9.879 4.094 -2.190 1.00 0.54 H new ATOM 0 HD1 TYR A 6 7.721 5.413 -1.822 1.00 1.81 H new ATOM 0 HD2 TYR A 6 9.792 3.434 1.379 1.00 2.14 H new ATOM 0 HE1 TYR A 6 6.480 6.786 -0.171 1.00 2.57 H new ATOM 0 HE2 TYR A 6 8.546 4.799 3.029 1.00 2.94 H new ATOM 0 HH TYR A 6 5.773 6.447 2.377 1.00 3.87 H new ATOM 100 N ASN A 7 7.800 3.264 -3.836 1.00 0.33 N ATOM 101 CA ASN A 7 6.711 3.799 -4.711 1.00 0.39 C ATOM 102 C ASN A 7 5.624 2.741 -4.933 1.00 0.35 C ATOM 103 O ASN A 7 4.448 3.049 -4.940 1.00 0.39 O ATOM 104 CB ASN A 7 7.394 4.150 -6.036 1.00 0.53 C ATOM 105 CG ASN A 7 8.264 5.395 -5.849 1.00 0.61 C ATOM 106 OD1 ASN A 7 7.999 6.211 -4.989 1.00 1.12 O ATOM 107 ND2 ASN A 7 9.299 5.578 -6.624 1.00 1.35 N ATOM 0 H ASN A 7 8.728 3.248 -4.260 1.00 0.33 H new ATOM 0 HA ASN A 7 6.220 4.663 -4.262 1.00 0.39 H new ATOM 0 HB2 ASN A 7 8.006 3.314 -6.375 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.645 4.330 -6.807 1.00 0.53 H new ATOM 0 HD21 ASN A 7 9.884 6.405 -6.507 1.00 1.35 H new ATOM 0 HD22 ASN A 7 9.523 4.894 -7.346 1.00 1.35 H new ATOM 114 N ARG A 8 6.009 1.503 -5.122 1.00 0.35 N ATOM 115 CA ARG A 8 4.995 0.423 -5.352 1.00 0.40 C ATOM 116 C ARG A 8 4.043 0.312 -4.154 1.00 0.33 C ATOM 117 O ARG A 8 2.833 0.306 -4.310 1.00 0.37 O ATOM 118 CB ARG A 8 5.807 -0.861 -5.524 1.00 0.48 C ATOM 119 CG ARG A 8 4.880 -2.003 -5.941 1.00 1.09 C ATOM 120 CD ARG A 8 4.343 -1.738 -7.350 1.00 1.30 C ATOM 121 NE ARG A 8 3.643 -2.994 -7.738 1.00 1.95 N ATOM 122 CZ ARG A 8 4.080 -3.697 -8.748 1.00 2.36 C ATOM 123 NH1 ARG A 8 3.686 -3.412 -9.959 1.00 2.85 N ATOM 124 NH2 ARG A 8 4.912 -4.682 -8.548 1.00 2.93 N ATOM 0 H ARG A 8 6.980 1.192 -5.127 1.00 0.35 H new ATOM 0 HA ARG A 8 4.373 0.626 -6.223 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.582 -0.715 -6.277 1.00 0.48 H new ATOM 0 HB3 ARG A 8 6.312 -1.111 -4.591 1.00 0.48 H new ATOM 0 HG2 ARG A 8 5.419 -2.950 -5.918 1.00 1.09 H new ATOM 0 HG3 ARG A 8 4.053 -2.090 -5.236 1.00 1.09 H new ATOM 0 HD2 ARG A 8 3.662 -0.887 -7.359 1.00 1.30 H new ATOM 0 HD3 ARG A 8 5.151 -1.506 -8.043 1.00 1.30 H new ATOM 0 HE ARG A 8 2.824 -3.305 -7.216 1.00 1.95 H new ATOM 0 HH11 ARG A 8 3.037 -2.641 -10.116 1.00 2.85 H new ATOM 0 HH12 ARG A 8 4.027 -3.961 -10.749 1.00 2.85 H new ATOM 0 HH21 ARG A 8 5.222 -4.904 -7.602 1.00 2.93 H new ATOM 0 HH22 ARG A 8 5.253 -5.230 -9.338 1.00 2.93 H new ATOM 138 N VAL A 9 4.573 0.229 -2.956 1.00 0.29 N ATOM 139 CA VAL A 9 3.684 0.131 -1.761 1.00 0.32 C ATOM 140 C VAL A 9 2.964 1.472 -1.554 1.00 0.29 C ATOM 141 O VAL A 9 1.798 1.521 -1.215 1.00 0.32 O ATOM 142 CB VAL A 9 4.600 -0.215 -0.569 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.308 -1.547 -0.839 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.658 0.877 -0.344 1.00 1.07 C ATOM 0 H VAL A 9 5.574 0.225 -2.758 1.00 0.29 H new ATOM 0 HA VAL A 9 2.914 -0.632 -1.875 1.00 0.32 H new ATOM 0 HB VAL A 9 3.980 -0.288 0.325 1.00 0.41 H new ATOM 0 HG11 VAL A 9 5.955 -1.792 0.003 1.00 0.79 H new ATOM 0 HG12 VAL A 9 4.565 -2.334 -0.967 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.908 -1.463 -1.745 1.00 0.79 H new ATOM 0 HG21 VAL A 9 6.288 0.604 0.503 1.00 1.07 H new ATOM 0 HG22 VAL A 9 6.274 0.976 -1.238 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.163 1.826 -0.137 1.00 1.07 H new ATOM 154 N ALA A 10 3.668 2.556 -1.752 1.00 0.28 N ATOM 155 CA ALA A 10 3.065 3.918 -1.572 1.00 0.34 C ATOM 156 C ALA A 10 1.894 4.184 -2.533 1.00 0.33 C ATOM 157 O ALA A 10 0.848 4.650 -2.121 1.00 0.36 O ATOM 158 CB ALA A 10 4.206 4.897 -1.857 1.00 0.42 C ATOM 0 H ALA A 10 4.648 2.559 -2.034 1.00 0.28 H new ATOM 0 HA ALA A 10 2.649 4.020 -0.570 1.00 0.34 H new ATOM 0 HB1 ALA A 10 3.845 5.919 -1.746 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.020 4.722 -1.154 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.567 4.748 -2.875 1.00 0.42 H new ATOM 164 N VAL A 11 2.075 3.941 -3.813 1.00 0.35 N ATOM 165 CA VAL A 11 0.981 4.242 -4.793 1.00 0.42 C ATOM 166 C VAL A 11 -0.297 3.453 -4.486 1.00 0.41 C ATOM 167 O VAL A 11 -1.369 4.030 -4.435 1.00 0.41 O ATOM 168 CB VAL A 11 1.533 3.893 -6.181 1.00 0.52 C ATOM 169 CG1 VAL A 11 2.767 4.747 -6.467 1.00 0.93 C ATOM 170 CG2 VAL A 11 1.919 2.418 -6.251 1.00 0.95 C ATOM 0 H VAL A 11 2.926 3.551 -4.218 1.00 0.35 H new ATOM 0 HA VAL A 11 0.696 5.293 -4.736 1.00 0.42 H new ATOM 0 HB VAL A 11 0.759 4.092 -6.923 1.00 0.52 H new ATOM 0 HG11 VAL A 11 3.160 4.500 -7.453 1.00 0.93 H new ATOM 0 HG12 VAL A 11 2.494 5.802 -6.439 1.00 0.93 H new ATOM 0 HG13 VAL A 11 3.529 4.550 -5.713 1.00 0.93 H new ATOM 0 HG21 VAL A 11 2.308 2.190 -7.243 1.00 0.95 H new ATOM 0 HG22 VAL A 11 2.684 2.206 -5.504 1.00 0.95 H new ATOM 0 HG23 VAL A 11 1.041 1.802 -6.056 1.00 0.95 H new ATOM 180 N GLN A 12 -0.217 2.157 -4.273 1.00 0.41 N ATOM 181 CA GLN A 12 -1.468 1.395 -3.963 1.00 0.43 C ATOM 182 C GLN A 12 -2.065 1.906 -2.650 1.00 0.39 C ATOM 183 O GLN A 12 -3.261 2.062 -2.525 1.00 0.41 O ATOM 184 CB GLN A 12 -1.055 -0.073 -3.864 1.00 0.49 C ATOM 185 CG GLN A 12 -0.685 -0.581 -5.261 1.00 0.95 C ATOM 186 CD GLN A 12 -0.477 -2.098 -5.233 1.00 1.11 C ATOM 187 OE1 GLN A 12 -0.800 -2.755 -4.261 1.00 1.61 O ATOM 188 NE2 GLN A 12 0.056 -2.688 -6.268 1.00 1.84 N ATOM 0 H GLN A 12 0.641 1.606 -4.300 1.00 0.41 H new ATOM 0 HA GLN A 12 -2.234 1.521 -4.729 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.207 -0.181 -3.187 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -1.870 -0.667 -3.451 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -1.474 -0.328 -5.969 1.00 0.95 H new ATOM 0 HG3 GLN A 12 0.224 -0.088 -5.607 1.00 0.95 H new ATOM 0 HE21 GLN A 12 0.328 -2.139 -7.084 1.00 1.84 H new ATOM 0 HE22 GLN A 12 0.201 -3.698 -6.261 1.00 1.84 H new ATOM 197 N GLY A 13 -1.229 2.139 -1.660 1.00 0.36 N ATOM 198 CA GLY A 13 -1.704 2.623 -0.314 1.00 0.36 C ATOM 199 C GLY A 13 -2.761 3.729 -0.503 1.00 0.34 C ATOM 200 O GLY A 13 -3.854 3.674 0.030 1.00 0.34 O ATOM 0 H GLY A 13 -0.219 2.012 -1.728 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.128 1.794 0.252 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -0.862 3.006 0.263 1.00 0.36 H new ATOM 204 N ASP A 14 -2.418 4.726 -1.275 1.00 0.35 N ATOM 205 CA ASP A 14 -3.356 5.860 -1.543 1.00 0.36 C ATOM 206 C ASP A 14 -4.618 5.377 -2.267 1.00 0.33 C ATOM 207 O ASP A 14 -5.696 5.897 -2.052 1.00 0.34 O ATOM 208 CB ASP A 14 -2.568 6.827 -2.432 1.00 0.42 C ATOM 209 CG ASP A 14 -1.519 7.560 -1.592 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.775 7.786 -0.420 1.00 1.12 O ATOM 211 OD2 ASP A 14 -0.479 7.890 -2.138 1.00 1.00 O ATOM 0 H ASP A 14 -1.513 4.805 -1.739 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.693 6.328 -0.618 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -2.083 6.280 -3.241 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -3.245 7.545 -2.894 1.00 0.42 H new ATOM 216 N VAL A 15 -4.494 4.397 -3.132 1.00 0.34 N ATOM 217 CA VAL A 15 -5.693 3.895 -3.880 1.00 0.35 C ATOM 218 C VAL A 15 -6.743 3.384 -2.885 1.00 0.33 C ATOM 219 O VAL A 15 -7.925 3.625 -3.046 1.00 0.32 O ATOM 220 CB VAL A 15 -5.175 2.767 -4.779 1.00 0.40 C ATOM 221 CG1 VAL A 15 -6.336 2.144 -5.559 1.00 0.45 C ATOM 222 CG2 VAL A 15 -4.152 3.339 -5.764 1.00 0.46 C ATOM 0 H VAL A 15 -3.617 3.924 -3.352 1.00 0.34 H new ATOM 0 HA VAL A 15 -6.173 4.673 -4.474 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.708 2.000 -4.161 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.959 1.343 -6.195 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -7.067 1.738 -4.860 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.809 2.906 -6.178 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.780 2.541 -6.406 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.626 4.106 -6.376 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -3.321 3.778 -5.212 1.00 0.46 H new ATOM 232 N VAL A 16 -6.320 2.709 -1.842 1.00 0.34 N ATOM 233 CA VAL A 16 -7.300 2.218 -0.816 1.00 0.35 C ATOM 234 C VAL A 16 -8.033 3.430 -0.219 1.00 0.33 C ATOM 235 O VAL A 16 -9.247 3.473 -0.156 1.00 0.33 O ATOM 236 CB VAL A 16 -6.426 1.540 0.251 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.256 1.214 1.500 1.00 0.70 C ATOM 238 CG2 VAL A 16 -5.855 0.246 -0.327 1.00 0.60 C ATOM 0 H VAL A 16 -5.344 2.477 -1.656 1.00 0.34 H new ATOM 0 HA VAL A 16 -8.051 1.538 -1.219 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.620 2.217 0.534 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -6.620 0.734 2.244 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.668 2.135 1.914 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.070 0.541 1.230 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.233 -0.244 0.422 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.672 -0.418 -0.610 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.252 0.475 -1.206 1.00 0.60 H new ATOM 248 N ARG A 17 -7.285 4.417 0.197 1.00 0.34 N ATOM 249 CA ARG A 17 -7.901 5.651 0.775 1.00 0.36 C ATOM 250 C ARG A 17 -8.722 6.390 -0.287 1.00 0.32 C ATOM 251 O ARG A 17 -9.791 6.903 -0.017 1.00 0.33 O ATOM 252 CB ARG A 17 -6.717 6.510 1.221 1.00 0.41 C ATOM 253 CG ARG A 17 -7.225 7.745 1.965 1.00 1.01 C ATOM 254 CD ARG A 17 -6.029 8.592 2.403 1.00 1.36 C ATOM 255 NE ARG A 17 -6.606 9.712 3.199 1.00 1.99 N ATOM 256 CZ ARG A 17 -5.812 10.542 3.815 1.00 2.51 C ATOM 257 NH1 ARG A 17 -4.855 10.085 4.575 1.00 2.93 N ATOM 258 NH2 ARG A 17 -5.971 11.829 3.667 1.00 3.15 N ATOM 0 H ARG A 17 -6.266 4.423 0.162 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.579 5.423 1.597 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -6.058 5.930 1.867 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -6.128 6.812 0.355 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -7.883 8.328 1.321 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.812 7.446 2.833 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -5.330 8.006 2.999 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -5.476 8.967 1.541 1.00 1.36 H new ATOM 0 HE ARG A 17 -7.617 9.828 3.261 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -4.729 9.079 4.687 1.00 2.93 H new ATOM 0 HH12 ARG A 17 -4.233 10.734 5.057 1.00 2.93 H new ATOM 0 HH21 ARG A 17 -6.717 12.185 3.069 1.00 3.15 H new ATOM 0 HH22 ARG A 17 -5.350 12.478 4.149 1.00 3.15 H new ATOM 272 N GLU A 18 -8.209 6.460 -1.489 1.00 0.32 N ATOM 273 CA GLU A 18 -8.931 7.181 -2.585 1.00 0.33 C ATOM 274 C GLU A 18 -10.301 6.552 -2.837 1.00 0.30 C ATOM 275 O GLU A 18 -11.302 7.238 -2.916 1.00 0.35 O ATOM 276 CB GLU A 18 -8.039 7.021 -3.818 1.00 0.39 C ATOM 277 CG GLU A 18 -8.574 7.893 -4.961 1.00 1.06 C ATOM 278 CD GLU A 18 -7.641 7.809 -6.180 1.00 1.56 C ATOM 279 OE1 GLU A 18 -6.587 7.200 -6.070 1.00 2.12 O ATOM 280 OE2 GLU A 18 -8.001 8.358 -7.208 1.00 2.23 O ATOM 0 H GLU A 18 -7.317 6.047 -1.761 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.108 8.227 -2.335 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -7.015 7.308 -3.578 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -8.013 5.976 -4.127 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -9.576 7.566 -5.239 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -8.657 8.928 -4.629 1.00 1.06 H new ATOM 287 N LEU A 19 -10.348 5.252 -2.970 1.00 0.28 N ATOM 288 CA LEU A 19 -11.655 4.567 -3.227 1.00 0.32 C ATOM 289 C LEU A 19 -12.636 4.839 -2.080 1.00 0.36 C ATOM 290 O LEU A 19 -13.811 5.072 -2.292 1.00 0.42 O ATOM 291 CB LEU A 19 -11.322 3.081 -3.298 1.00 0.34 C ATOM 292 CG LEU A 19 -10.526 2.789 -4.572 1.00 0.43 C ATOM 293 CD1 LEU A 19 -10.003 1.349 -4.530 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.429 2.970 -5.795 1.00 0.69 C ATOM 0 H LEU A 19 -9.539 4.633 -2.912 1.00 0.28 H new ATOM 0 HA LEU A 19 -12.128 4.923 -4.142 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.745 2.786 -2.422 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.239 2.492 -3.288 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.685 3.479 -4.639 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.436 1.141 -5.437 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.357 1.222 -3.661 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -10.844 0.658 -4.461 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -10.860 2.762 -6.701 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -12.272 2.282 -5.730 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -11.798 3.995 -5.826 1.00 0.69 H new ATOM 306 N LYS A 20 -12.154 4.820 -0.867 1.00 0.39 N ATOM 307 CA LYS A 20 -13.033 5.090 0.303 1.00 0.51 C ATOM 308 C LYS A 20 -13.422 6.560 0.289 1.00 0.57 C ATOM 309 O LYS A 20 -14.548 6.926 0.567 1.00 0.67 O ATOM 310 CB LYS A 20 -12.200 4.755 1.541 1.00 0.59 C ATOM 311 CG LYS A 20 -13.134 4.392 2.697 1.00 0.84 C ATOM 312 CD LYS A 20 -13.764 3.024 2.422 1.00 1.09 C ATOM 313 CE LYS A 20 -14.478 2.525 3.680 1.00 1.44 C ATOM 314 NZ LYS A 20 -15.110 1.237 3.279 1.00 2.08 N ATOM 0 H LYS A 20 -11.179 4.627 -0.636 1.00 0.39 H new ATOM 0 HA LYS A 20 -13.949 4.500 0.288 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.528 3.924 1.327 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -11.577 5.606 1.815 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -12.580 4.369 3.635 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -13.911 5.149 2.805 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -14.471 3.098 1.596 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -12.995 2.312 2.122 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -13.776 2.381 4.501 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -15.225 3.242 4.021 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -15.619 0.833 4.091 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -15.778 1.406 2.500 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -14.374 0.572 2.966 1.00 2.08 H new ATOM 328 N ALA A 21 -12.482 7.403 -0.054 1.00 0.55 N ATOM 329 CA ALA A 21 -12.762 8.866 -0.116 1.00 0.67 C ATOM 330 C ALA A 21 -13.872 9.117 -1.134 1.00 0.69 C ATOM 331 O ALA A 21 -14.673 10.021 -0.982 1.00 0.81 O ATOM 332 CB ALA A 21 -11.452 9.513 -0.573 1.00 0.67 C ATOM 0 H ALA A 21 -11.527 7.137 -0.295 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.090 9.274 0.840 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -11.584 10.593 -0.641 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -10.665 9.288 0.147 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.173 9.119 -1.550 1.00 0.67 H new ATOM 338 N LYS A 22 -13.937 8.301 -2.161 1.00 0.62 N ATOM 339 CA LYS A 22 -15.022 8.478 -3.176 1.00 0.71 C ATOM 340 C LYS A 22 -16.246 7.613 -2.814 1.00 0.74 C ATOM 341 O LYS A 22 -17.080 7.335 -3.651 1.00 0.81 O ATOM 342 CB LYS A 22 -14.420 8.081 -4.533 1.00 0.73 C ATOM 343 CG LYS A 22 -14.018 6.608 -4.536 1.00 1.07 C ATOM 344 CD LYS A 22 -13.639 6.187 -5.959 1.00 1.07 C ATOM 345 CE LYS A 22 -14.892 5.732 -6.712 1.00 1.91 C ATOM 346 NZ LYS A 22 -14.381 4.947 -7.870 1.00 2.11 N ATOM 0 H LYS A 22 -13.293 7.530 -2.338 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.377 9.508 -3.209 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -15.144 8.267 -5.326 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -13.549 8.701 -4.745 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.177 6.448 -3.861 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -14.841 5.994 -4.170 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -13.170 7.020 -6.483 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -12.908 5.379 -5.927 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -15.536 5.124 -6.076 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -15.485 6.585 -7.044 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -15.182 4.601 -8.435 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -13.777 5.553 -8.461 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -13.826 4.138 -7.524 1.00 2.11 H new ATOM 360 N LYS A 23 -16.354 7.191 -1.566 1.00 0.72 N ATOM 361 CA LYS A 23 -17.519 6.353 -1.113 1.00 0.79 C ATOM 362 C LYS A 23 -17.612 5.045 -1.897 1.00 0.77 C ATOM 363 O LYS A 23 -18.652 4.414 -1.939 1.00 0.85 O ATOM 364 CB LYS A 23 -18.773 7.193 -1.343 1.00 0.91 C ATOM 365 CG LYS A 23 -18.700 8.474 -0.508 1.00 0.97 C ATOM 366 CD LYS A 23 -19.961 9.310 -0.744 1.00 1.26 C ATOM 367 CE LYS A 23 -19.891 10.592 0.090 1.00 1.53 C ATOM 368 NZ LYS A 23 -20.627 10.277 1.347 1.00 2.28 N ATOM 0 H LYS A 23 -15.673 7.396 -0.835 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.402 6.080 -0.064 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -18.866 7.442 -2.400 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -19.660 6.621 -1.071 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -18.607 8.227 0.550 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -17.814 9.048 -0.780 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -20.053 9.557 -1.802 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -20.847 8.735 -0.472 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -18.858 10.872 0.297 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -20.349 11.430 -0.436 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -20.622 11.110 1.970 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -21.609 10.021 1.119 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -20.165 9.480 1.830 1.00 2.28 H new ATOM 382 N ALA A 24 -16.539 4.628 -2.509 1.00 0.68 N ATOM 383 CA ALA A 24 -16.562 3.345 -3.285 1.00 0.70 C ATOM 384 C ALA A 24 -16.963 2.184 -2.357 1.00 0.71 C ATOM 385 O ALA A 24 -16.838 2.299 -1.154 1.00 0.71 O ATOM 386 CB ALA A 24 -15.131 3.154 -3.791 1.00 0.62 C ATOM 0 H ALA A 24 -15.644 5.117 -2.508 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.279 3.369 -4.105 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.070 2.232 -4.370 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -14.853 3.998 -4.422 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.450 3.095 -2.942 1.00 0.62 H new ATOM 392 N PRO A 25 -17.444 1.103 -2.934 1.00 0.77 N ATOM 393 CA PRO A 25 -17.868 -0.055 -2.108 1.00 0.82 C ATOM 394 C PRO A 25 -16.647 -0.780 -1.554 1.00 0.71 C ATOM 395 O PRO A 25 -15.534 -0.568 -1.996 1.00 0.60 O ATOM 396 CB PRO A 25 -18.608 -0.953 -3.096 1.00 0.93 C ATOM 397 CG PRO A 25 -18.035 -0.607 -4.433 1.00 0.91 C ATOM 398 CD PRO A 25 -17.635 0.847 -4.373 1.00 0.84 C ATOM 0 HA PRO A 25 -18.480 0.234 -1.253 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -18.457 -2.007 -2.862 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -19.682 -0.771 -3.067 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.174 -1.236 -4.659 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -18.768 -0.774 -5.223 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -16.721 1.033 -4.937 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.407 1.491 -4.794 1.00 0.84 H new ATOM 406 N LYS A 26 -16.851 -1.660 -0.606 1.00 0.76 N ATOM 407 CA LYS A 26 -15.706 -2.438 -0.034 1.00 0.68 C ATOM 408 C LYS A 26 -14.953 -3.154 -1.167 1.00 0.60 C ATOM 409 O LYS A 26 -13.782 -3.461 -1.056 1.00 0.52 O ATOM 410 CB LYS A 26 -16.348 -3.450 0.915 1.00 0.82 C ATOM 411 CG LYS A 26 -16.933 -2.713 2.121 1.00 0.93 C ATOM 412 CD LYS A 26 -17.576 -3.723 3.072 1.00 1.22 C ATOM 413 CE LYS A 26 -18.162 -2.986 4.279 1.00 1.61 C ATOM 414 NZ LYS A 26 -18.682 -4.061 5.168 1.00 2.00 N ATOM 0 H LYS A 26 -17.763 -1.875 -0.202 1.00 0.76 H new ATOM 0 HA LYS A 26 -14.984 -1.806 0.484 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.131 -4.004 0.398 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -15.607 -4.178 1.244 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -16.149 -2.159 2.637 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -17.674 -1.985 1.791 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -18.360 -4.277 2.555 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -16.835 -4.451 3.402 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -17.403 -2.388 4.784 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -18.957 -2.303 3.978 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -19.101 -3.635 6.020 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -19.407 -4.609 4.663 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -17.902 -4.691 5.444 1.00 2.00 H new ATOM 428 N GLU A 27 -15.631 -3.406 -2.260 1.00 0.66 N ATOM 429 CA GLU A 27 -14.989 -4.088 -3.427 1.00 0.65 C ATOM 430 C GLU A 27 -13.762 -3.296 -3.894 1.00 0.56 C ATOM 431 O GLU A 27 -12.731 -3.858 -4.212 1.00 0.55 O ATOM 432 CB GLU A 27 -16.072 -4.065 -4.514 1.00 0.78 C ATOM 433 CG GLU A 27 -15.559 -4.737 -5.789 1.00 1.25 C ATOM 434 CD GLU A 27 -16.644 -4.714 -6.878 1.00 1.61 C ATOM 435 OE1 GLU A 27 -17.776 -4.370 -6.569 1.00 2.22 O ATOM 436 OE2 GLU A 27 -16.322 -5.044 -8.007 1.00 2.08 O ATOM 0 H GLU A 27 -16.613 -3.165 -2.395 1.00 0.66 H new ATOM 0 HA GLU A 27 -14.648 -5.095 -3.189 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -16.965 -4.579 -4.158 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -16.360 -3.036 -4.728 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -14.666 -4.223 -6.145 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -15.271 -5.766 -5.575 1.00 1.25 H new ATOM 443 N ASP A 28 -13.876 -1.994 -3.937 1.00 0.53 N ATOM 444 CA ASP A 28 -12.729 -1.147 -4.385 1.00 0.49 C ATOM 445 C ASP A 28 -11.656 -1.044 -3.299 1.00 0.39 C ATOM 446 O ASP A 28 -10.482 -1.223 -3.562 1.00 0.36 O ATOM 447 CB ASP A 28 -13.340 0.229 -4.660 1.00 0.52 C ATOM 448 CG ASP A 28 -13.994 0.245 -6.050 1.00 0.68 C ATOM 449 OD1 ASP A 28 -13.678 -0.622 -6.852 1.00 1.46 O ATOM 450 OD2 ASP A 28 -14.800 1.128 -6.292 1.00 1.05 O ATOM 0 H ASP A 28 -14.718 -1.478 -3.680 1.00 0.53 H new ATOM 0 HA ASP A 28 -12.237 -1.569 -5.261 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.082 0.466 -3.897 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -12.568 0.997 -4.603 1.00 0.52 H new ATOM 455 N VAL A 29 -12.048 -0.748 -2.087 1.00 0.37 N ATOM 456 CA VAL A 29 -11.043 -0.621 -0.987 1.00 0.32 C ATOM 457 C VAL A 29 -10.351 -1.968 -0.759 1.00 0.29 C ATOM 458 O VAL A 29 -9.139 -2.047 -0.695 1.00 0.27 O ATOM 459 CB VAL A 29 -11.852 -0.195 0.246 1.00 0.38 C ATOM 460 CG1 VAL A 29 -10.951 -0.162 1.488 1.00 0.57 C ATOM 461 CG2 VAL A 29 -12.435 1.200 0.007 1.00 0.65 C ATOM 0 H VAL A 29 -13.017 -0.589 -1.811 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.258 0.100 -1.214 1.00 0.32 H new ATOM 0 HB VAL A 29 -12.655 -0.913 0.411 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -11.538 0.142 2.355 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -10.534 -1.154 1.661 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.141 0.550 1.331 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.011 1.508 0.880 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -11.625 1.909 -0.162 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.085 1.178 -0.867 1.00 0.65 H new ATOM 471 N ASP A 30 -11.114 -3.022 -0.627 1.00 0.34 N ATOM 472 CA ASP A 30 -10.504 -4.365 -0.394 1.00 0.37 C ATOM 473 C ASP A 30 -9.577 -4.752 -1.551 1.00 0.34 C ATOM 474 O ASP A 30 -8.520 -5.310 -1.341 1.00 0.34 O ATOM 475 CB ASP A 30 -11.685 -5.337 -0.308 1.00 0.45 C ATOM 476 CG ASP A 30 -12.475 -5.097 0.986 1.00 0.51 C ATOM 477 OD1 ASP A 30 -11.925 -4.504 1.902 1.00 1.33 O ATOM 478 OD2 ASP A 30 -13.617 -5.522 1.043 1.00 1.02 O ATOM 0 H ASP A 30 -12.133 -3.011 -0.670 1.00 0.34 H new ATOM 0 HA ASP A 30 -9.896 -4.378 0.511 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -12.338 -5.205 -1.171 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -11.323 -6.365 -0.336 1.00 0.45 H new ATOM 483 N ALA A 31 -9.964 -4.463 -2.769 1.00 0.36 N ATOM 484 CA ALA A 31 -9.098 -4.825 -3.935 1.00 0.38 C ATOM 485 C ALA A 31 -7.745 -4.123 -3.836 1.00 0.33 C ATOM 486 O ALA A 31 -6.704 -4.748 -3.925 1.00 0.36 O ATOM 487 CB ALA A 31 -9.863 -4.354 -5.174 1.00 0.46 C ATOM 0 H ALA A 31 -10.838 -3.994 -3.006 1.00 0.36 H new ATOM 0 HA ALA A 31 -8.894 -5.895 -3.971 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -9.286 -4.587 -6.069 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -10.827 -4.861 -5.221 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.022 -3.277 -5.116 1.00 0.46 H new ATOM 493 N ALA A 32 -7.754 -2.830 -3.647 1.00 0.32 N ATOM 494 CA ALA A 32 -6.464 -2.081 -3.534 1.00 0.34 C ATOM 495 C ALA A 32 -5.735 -2.520 -2.266 1.00 0.31 C ATOM 496 O ALA A 32 -4.531 -2.685 -2.257 1.00 0.36 O ATOM 497 CB ALA A 32 -6.850 -0.601 -3.467 1.00 0.39 C ATOM 0 H ALA A 32 -8.596 -2.260 -3.566 1.00 0.32 H new ATOM 0 HA ALA A 32 -5.794 -2.269 -4.373 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -5.949 0.007 -3.383 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -7.391 -0.325 -4.372 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -7.485 -0.430 -2.598 1.00 0.39 H new ATOM 503 N VAL A 33 -6.465 -2.732 -1.201 1.00 0.26 N ATOM 504 CA VAL A 33 -5.827 -3.193 0.070 1.00 0.29 C ATOM 505 C VAL A 33 -5.233 -4.589 -0.163 1.00 0.31 C ATOM 506 O VAL A 33 -4.101 -4.843 0.193 1.00 0.35 O ATOM 507 CB VAL A 33 -6.974 -3.189 1.102 1.00 0.31 C ATOM 508 CG1 VAL A 33 -6.647 -4.080 2.311 1.00 0.55 C ATOM 509 CG2 VAL A 33 -7.180 -1.764 1.600 1.00 0.57 C ATOM 0 H VAL A 33 -7.476 -2.606 -1.156 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.007 -2.566 0.419 1.00 0.29 H new ATOM 0 HB VAL A 33 -7.870 -3.575 0.616 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -7.477 -4.053 3.018 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -6.489 -5.105 1.975 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -5.743 -3.714 2.799 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -7.989 -1.747 2.331 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -6.262 -1.405 2.066 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -7.437 -1.119 0.760 1.00 0.57 H new ATOM 519 N LYS A 34 -5.969 -5.483 -0.790 1.00 0.30 N ATOM 520 CA LYS A 34 -5.400 -6.839 -1.075 1.00 0.34 C ATOM 521 C LYS A 34 -4.155 -6.678 -1.953 1.00 0.35 C ATOM 522 O LYS A 34 -3.145 -7.323 -1.744 1.00 0.38 O ATOM 523 CB LYS A 34 -6.502 -7.611 -1.805 1.00 0.35 C ATOM 524 CG LYS A 34 -7.634 -7.932 -0.824 1.00 1.04 C ATOM 525 CD LYS A 34 -7.220 -9.113 0.057 1.00 1.51 C ATOM 526 CE LYS A 34 -8.368 -9.481 1.001 1.00 2.23 C ATOM 527 NZ LYS A 34 -9.413 -10.087 0.128 1.00 2.82 N ATOM 0 H LYS A 34 -6.925 -5.333 -1.112 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.099 -7.370 -0.172 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -6.884 -7.021 -2.638 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.098 -8.532 -2.226 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -7.853 -7.061 -0.206 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -8.546 -8.173 -1.370 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -6.959 -9.969 -0.565 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -6.331 -8.855 0.633 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -8.038 -10.184 1.766 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -8.749 -8.601 1.519 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -9.999 -10.738 0.689 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -10.013 -9.336 -0.268 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -8.957 -10.611 -0.647 1.00 2.82 H new ATOM 541 N GLN A 35 -4.220 -5.790 -2.916 1.00 0.36 N ATOM 542 CA GLN A 35 -3.037 -5.540 -3.796 1.00 0.40 C ATOM 543 C GLN A 35 -1.917 -4.949 -2.944 1.00 0.41 C ATOM 544 O GLN A 35 -0.788 -5.398 -2.962 1.00 0.40 O ATOM 545 CB GLN A 35 -3.511 -4.509 -4.826 1.00 0.47 C ATOM 546 CG GLN A 35 -2.565 -4.517 -6.029 1.00 0.56 C ATOM 547 CD GLN A 35 -2.737 -5.822 -6.808 1.00 1.04 C ATOM 548 OE1 GLN A 35 -3.766 -6.051 -7.412 1.00 1.73 O ATOM 549 NE2 GLN A 35 -1.763 -6.691 -6.825 1.00 1.71 N ATOM 0 H GLN A 35 -5.043 -5.227 -3.130 1.00 0.36 H new ATOM 0 HA GLN A 35 -2.665 -6.445 -4.277 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.527 -4.740 -5.147 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -3.537 -3.516 -4.377 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -2.776 -3.665 -6.676 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -1.533 -4.415 -5.694 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -0.899 -6.499 -6.318 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -1.866 -7.562 -7.345 1.00 1.71 H new ATOM 558 N LEU A 36 -2.252 -3.944 -2.183 1.00 0.47 N ATOM 559 CA LEU A 36 -1.257 -3.287 -1.285 1.00 0.55 C ATOM 560 C LEU A 36 -0.705 -4.314 -0.285 1.00 0.52 C ATOM 561 O LEU A 36 0.476 -4.328 0.009 1.00 0.53 O ATOM 562 CB LEU A 36 -2.053 -2.147 -0.613 1.00 0.72 C ATOM 563 CG LEU A 36 -1.410 -1.684 0.704 1.00 0.59 C ATOM 564 CD1 LEU A 36 0.056 -1.281 0.470 1.00 1.53 C ATOM 565 CD2 LEU A 36 -2.196 -0.487 1.257 1.00 1.26 C ATOM 0 H LEU A 36 -3.189 -3.543 -2.144 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.381 -2.893 -1.801 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -2.122 -1.302 -1.298 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -3.071 -2.483 -0.419 1.00 0.72 H new ATOM 0 HG LEU A 36 -1.435 -2.504 1.422 1.00 0.59 H new ATOM 0 HD11 LEU A 36 0.499 -0.955 1.411 1.00 1.53 H new ATOM 0 HD12 LEU A 36 0.611 -2.136 0.085 1.00 1.53 H new ATOM 0 HD13 LEU A 36 0.098 -0.466 -0.252 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -1.744 -0.155 2.191 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -2.174 0.328 0.534 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -3.229 -0.783 1.439 1.00 1.26 H new ATOM 577 N LEU A 37 -1.546 -5.183 0.222 1.00 0.51 N ATOM 578 CA LEU A 37 -1.064 -6.223 1.185 1.00 0.53 C ATOM 579 C LEU A 37 0.028 -7.064 0.527 1.00 0.47 C ATOM 580 O LEU A 37 1.006 -7.421 1.153 1.00 0.48 O ATOM 581 CB LEU A 37 -2.283 -7.076 1.520 1.00 0.59 C ATOM 582 CG LEU A 37 -3.091 -6.404 2.633 1.00 0.75 C ATOM 583 CD1 LEU A 37 -4.519 -6.953 2.629 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.444 -6.707 3.987 1.00 1.24 C ATOM 0 H LEU A 37 -2.543 -5.217 0.011 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.635 -5.785 2.086 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.904 -7.205 0.633 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.968 -8.071 1.836 1.00 0.59 H new ATOM 0 HG LEU A 37 -3.109 -5.327 2.466 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -5.095 -6.475 3.421 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -4.986 -6.746 1.666 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -4.495 -8.030 2.797 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -3.019 -6.229 4.780 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -2.428 -7.785 4.150 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -1.424 -6.324 3.997 1.00 1.24 H new ATOM 596 N SER A 38 -0.125 -7.366 -0.740 1.00 0.41 N ATOM 597 CA SER A 38 0.921 -8.167 -1.450 1.00 0.39 C ATOM 598 C SER A 38 2.252 -7.411 -1.418 1.00 0.37 C ATOM 599 O SER A 38 3.302 -7.990 -1.212 1.00 0.37 O ATOM 600 CB SER A 38 0.424 -8.306 -2.889 1.00 0.42 C ATOM 601 OG SER A 38 1.291 -9.178 -3.603 1.00 1.31 O ATOM 0 H SER A 38 -0.925 -7.094 -1.311 1.00 0.41 H new ATOM 0 HA SER A 38 1.082 -9.141 -0.987 1.00 0.39 H new ATOM 0 HB2 SER A 38 -0.593 -8.698 -2.898 1.00 0.42 H new ATOM 0 HB3 SER A 38 0.394 -7.329 -3.372 1.00 0.42 H new ATOM 0 HG SER A 38 0.974 -9.271 -4.526 1.00 1.31 H new ATOM 607 N LEU A 39 2.207 -6.114 -1.608 1.00 0.39 N ATOM 608 CA LEU A 39 3.463 -5.304 -1.575 1.00 0.43 C ATOM 609 C LEU A 39 4.027 -5.320 -0.159 1.00 0.44 C ATOM 610 O LEU A 39 5.180 -5.635 0.063 1.00 0.42 O ATOM 611 CB LEU A 39 3.048 -3.881 -1.972 1.00 0.54 C ATOM 612 CG LEU A 39 2.348 -3.877 -3.342 1.00 0.57 C ATOM 613 CD1 LEU A 39 2.106 -2.433 -3.770 1.00 0.72 C ATOM 614 CD2 LEU A 39 3.224 -4.572 -4.397 1.00 0.61 C ATOM 0 H LEU A 39 1.354 -5.583 -1.784 1.00 0.39 H new ATOM 0 HA LEU A 39 4.229 -5.692 -2.246 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.380 -3.468 -1.216 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.927 -3.237 -2.006 1.00 0.54 H new ATOM 0 HG LEU A 39 1.403 -4.414 -3.259 1.00 0.57 H new ATOM 0 HD11 LEU A 39 1.610 -2.419 -4.741 1.00 0.72 H new ATOM 0 HD12 LEU A 39 1.475 -1.936 -3.033 1.00 0.72 H new ATOM 0 HD13 LEU A 39 3.060 -1.910 -3.843 1.00 0.72 H new ATOM 0 HD21 LEU A 39 2.713 -4.560 -5.360 1.00 0.61 H new ATOM 0 HD22 LEU A 39 4.175 -4.046 -4.484 1.00 0.61 H new ATOM 0 HD23 LEU A 39 3.406 -5.604 -4.096 1.00 0.61 H new ATOM 626 N LYS A 40 3.198 -5.009 0.802 1.00 0.55 N ATOM 627 CA LYS A 40 3.643 -5.030 2.228 1.00 0.65 C ATOM 628 C LYS A 40 4.108 -6.441 2.591 1.00 0.60 C ATOM 629 O LYS A 40 5.079 -6.628 3.298 1.00 0.64 O ATOM 630 CB LYS A 40 2.406 -4.633 3.042 1.00 0.85 C ATOM 631 CG LYS A 40 2.742 -4.649 4.534 1.00 1.33 C ATOM 632 CD LYS A 40 1.514 -4.229 5.343 1.00 1.42 C ATOM 633 CE LYS A 40 1.830 -4.337 6.838 1.00 2.23 C ATOM 634 NZ LYS A 40 1.214 -3.127 7.450 1.00 2.38 N ATOM 0 H LYS A 40 2.225 -4.739 0.660 1.00 0.55 H new ATOM 0 HA LYS A 40 4.476 -4.354 2.422 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.068 -3.640 2.746 1.00 0.85 H new ATOM 0 HB3 LYS A 40 1.587 -5.323 2.837 1.00 0.85 H new ATOM 0 HG2 LYS A 40 3.063 -5.647 4.834 1.00 1.33 H new ATOM 0 HG3 LYS A 40 3.572 -3.972 4.737 1.00 1.33 H new ATOM 0 HD2 LYS A 40 1.232 -3.206 5.092 1.00 1.42 H new ATOM 0 HD3 LYS A 40 0.665 -4.865 5.092 1.00 1.42 H new ATOM 0 HE2 LYS A 40 1.415 -5.250 7.264 1.00 2.23 H new ATOM 0 HE3 LYS A 40 2.905 -4.364 7.013 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 1.388 -3.130 8.475 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 1.634 -2.273 7.030 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 0.189 -3.132 7.273 1.00 2.38 H new ATOM 648 N ALA A 41 3.401 -7.431 2.112 1.00 0.59 N ATOM 649 CA ALA A 41 3.767 -8.843 2.420 1.00 0.64 C ATOM 650 C ALA A 41 5.179 -9.153 1.917 1.00 0.59 C ATOM 651 O ALA A 41 5.991 -9.691 2.645 1.00 0.67 O ATOM 652 CB ALA A 41 2.737 -9.695 1.674 1.00 0.69 C ATOM 0 H ALA A 41 2.580 -7.320 1.517 1.00 0.59 H new ATOM 0 HA ALA A 41 3.763 -9.040 3.492 1.00 0.64 H new ATOM 0 HB1 ALA A 41 2.941 -10.751 1.852 1.00 0.69 H new ATOM 0 HB2 ALA A 41 1.736 -9.453 2.032 1.00 0.69 H new ATOM 0 HB3 ALA A 41 2.799 -9.489 0.606 1.00 0.69 H new ATOM 658 N GLU A 42 5.485 -8.817 0.684 1.00 0.52 N ATOM 659 CA GLU A 42 6.858 -9.103 0.158 1.00 0.59 C ATOM 660 C GLU A 42 7.911 -8.378 1.003 1.00 0.61 C ATOM 661 O GLU A 42 8.873 -8.971 1.454 1.00 0.73 O ATOM 662 CB GLU A 42 6.856 -8.573 -1.277 1.00 0.61 C ATOM 663 CG GLU A 42 5.962 -9.465 -2.145 1.00 0.68 C ATOM 664 CD GLU A 42 5.875 -8.906 -3.573 1.00 1.22 C ATOM 665 OE1 GLU A 42 6.674 -8.046 -3.913 1.00 1.79 O ATOM 666 OE2 GLU A 42 5.003 -9.348 -4.303 1.00 1.90 O ATOM 0 H GLU A 42 4.851 -8.362 0.027 1.00 0.52 H new ATOM 0 HA GLU A 42 7.101 -10.165 0.195 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.493 -7.545 -1.297 1.00 0.61 H new ATOM 0 HB3 GLU A 42 7.871 -8.560 -1.674 1.00 0.61 H new ATOM 0 HG2 GLU A 42 6.361 -10.479 -2.168 1.00 0.68 H new ATOM 0 HG3 GLU A 42 4.965 -9.525 -1.710 1.00 0.68 H new ATOM 673 N TYR A 43 7.724 -7.103 1.230 1.00 0.56 N ATOM 674 CA TYR A 43 8.702 -6.332 2.060 1.00 0.66 C ATOM 675 C TYR A 43 8.762 -6.915 3.476 1.00 0.73 C ATOM 676 O TYR A 43 9.815 -7.020 4.076 1.00 0.86 O ATOM 677 CB TYR A 43 8.164 -4.902 2.092 1.00 0.69 C ATOM 678 CG TYR A 43 9.316 -3.938 2.235 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.273 -3.839 1.220 1.00 1.42 C ATOM 680 CD2 TYR A 43 9.421 -3.139 3.377 1.00 1.68 C ATOM 681 CE1 TYR A 43 11.339 -2.942 1.348 1.00 1.65 C ATOM 682 CE2 TYR A 43 10.485 -2.239 3.507 1.00 1.98 C ATOM 683 CZ TYR A 43 11.445 -2.141 2.492 1.00 1.59 C ATOM 684 OH TYR A 43 12.495 -1.254 2.618 1.00 2.03 O ATOM 0 H TYR A 43 6.936 -6.561 0.877 1.00 0.56 H new ATOM 0 HA TYR A 43 9.712 -6.374 1.652 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.609 -4.690 1.178 1.00 0.69 H new ATOM 0 HB3 TYR A 43 7.469 -4.781 2.923 1.00 0.69 H new ATOM 0 HD1 TYR A 43 10.189 -4.455 0.337 1.00 1.42 H new ATOM 0 HD2 TYR A 43 8.681 -3.216 4.160 1.00 1.68 H new ATOM 0 HE1 TYR A 43 12.079 -2.867 0.565 1.00 1.65 H new ATOM 0 HE2 TYR A 43 10.566 -1.621 4.389 1.00 1.98 H new ATOM 0 HH TYR A 43 12.419 -0.775 3.470 1.00 2.03 H new ATOM 694 N LYS A 44 7.627 -7.289 4.007 1.00 0.73 N ATOM 695 CA LYS A 44 7.577 -7.866 5.387 1.00 0.89 C ATOM 696 C LYS A 44 8.426 -9.139 5.467 1.00 0.98 C ATOM 697 O LYS A 44 9.093 -9.386 6.454 1.00 1.13 O ATOM 698 CB LYS A 44 6.097 -8.181 5.637 1.00 0.95 C ATOM 699 CG LYS A 44 5.918 -8.772 7.039 1.00 1.37 C ATOM 700 CD LYS A 44 4.438 -9.082 7.275 1.00 1.45 C ATOM 701 CE LYS A 44 4.247 -9.619 8.696 1.00 2.00 C ATOM 702 NZ LYS A 44 4.833 -10.988 8.674 1.00 2.12 N ATOM 0 H LYS A 44 6.723 -7.219 3.540 1.00 0.73 H new ATOM 0 HA LYS A 44 7.976 -7.179 6.133 1.00 0.89 H new ATOM 0 HB2 LYS A 44 5.501 -7.274 5.537 1.00 0.95 H new ATOM 0 HB3 LYS A 44 5.735 -8.885 4.888 1.00 0.95 H new ATOM 0 HG2 LYS A 44 6.512 -9.680 7.141 1.00 1.37 H new ATOM 0 HG3 LYS A 44 6.278 -8.069 7.791 1.00 1.37 H new ATOM 0 HD2 LYS A 44 3.840 -8.182 7.132 1.00 1.45 H new ATOM 0 HD3 LYS A 44 4.089 -9.815 6.548 1.00 1.45 H new ATOM 0 HE2 LYS A 44 4.750 -8.986 9.428 1.00 2.00 H new ATOM 0 HE3 LYS A 44 3.192 -9.646 8.969 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 4.271 -11.616 9.283 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 4.826 -11.353 7.700 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 5.812 -10.952 9.023 1.00 2.12 H new ATOM 716 N GLU A 45 8.392 -9.952 4.443 1.00 0.96 N ATOM 717 CA GLU A 45 9.184 -11.220 4.461 1.00 1.12 C ATOM 718 C GLU A 45 10.679 -10.935 4.647 1.00 1.23 C ATOM 719 O GLU A 45 11.372 -11.680 5.315 1.00 1.40 O ATOM 720 CB GLU A 45 8.928 -11.889 3.107 1.00 1.12 C ATOM 721 CG GLU A 45 7.516 -12.488 3.088 1.00 1.13 C ATOM 722 CD GLU A 45 7.267 -13.231 1.766 1.00 1.70 C ATOM 723 OE1 GLU A 45 8.208 -13.401 1.004 1.00 2.41 O ATOM 724 OE2 GLU A 45 6.135 -13.628 1.542 1.00 2.07 O ATOM 0 H GLU A 45 7.850 -9.793 3.594 1.00 0.96 H new ATOM 0 HA GLU A 45 8.886 -11.860 5.291 1.00 1.12 H new ATOM 0 HB2 GLU A 45 9.036 -11.160 2.304 1.00 1.12 H new ATOM 0 HB3 GLU A 45 9.668 -12.670 2.930 1.00 1.12 H new ATOM 0 HG2 GLU A 45 7.394 -13.174 3.926 1.00 1.13 H new ATOM 0 HG3 GLU A 45 6.777 -11.697 3.213 1.00 1.13 H new ATOM 731 N LYS A 46 11.189 -9.883 4.054 1.00 1.19 N ATOM 732 CA LYS A 46 12.650 -9.583 4.197 1.00 1.38 C ATOM 733 C LYS A 46 13.022 -9.338 5.668 1.00 1.48 C ATOM 734 O LYS A 46 13.912 -9.979 6.195 1.00 1.64 O ATOM 735 CB LYS A 46 12.885 -8.319 3.368 1.00 1.36 C ATOM 736 CG LYS A 46 12.616 -8.615 1.889 1.00 1.34 C ATOM 737 CD LYS A 46 13.711 -9.531 1.336 1.00 1.84 C ATOM 738 CE LYS A 46 13.569 -9.630 -0.186 1.00 1.81 C ATOM 739 NZ LYS A 46 14.826 -10.281 -0.652 1.00 2.31 N ATOM 0 H LYS A 46 10.663 -9.223 3.481 1.00 1.19 H new ATOM 0 HA LYS A 46 13.265 -10.417 3.858 1.00 1.38 H new ATOM 0 HB2 LYS A 46 12.231 -7.519 3.714 1.00 1.36 H new ATOM 0 HB3 LYS A 46 13.910 -7.972 3.499 1.00 1.36 H new ATOM 0 HG2 LYS A 46 11.641 -9.089 1.775 1.00 1.34 H new ATOM 0 HG3 LYS A 46 12.587 -7.685 1.322 1.00 1.34 H new ATOM 0 HD2 LYS A 46 14.694 -9.139 1.596 1.00 1.84 H new ATOM 0 HD3 LYS A 46 13.634 -10.521 1.785 1.00 1.84 H new ATOM 0 HE2 LYS A 46 12.694 -10.219 -0.463 1.00 1.81 H new ATOM 0 HE3 LYS A 46 13.445 -8.645 -0.635 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 14.801 -10.383 -1.687 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 15.641 -9.695 -0.381 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 14.914 -11.220 -0.214 1.00 2.31 H new ATOM 753 N THR A 47 12.355 -8.422 6.338 1.00 1.46 N ATOM 754 CA THR A 47 12.694 -8.160 7.781 1.00 1.61 C ATOM 755 C THR A 47 11.507 -7.543 8.540 1.00 1.64 C ATOM 756 O THR A 47 11.684 -6.963 9.596 1.00 1.83 O ATOM 757 CB THR A 47 13.873 -7.172 7.766 1.00 1.71 C ATOM 758 OG1 THR A 47 14.643 -7.342 6.582 1.00 2.51 O ATOM 759 CG2 THR A 47 14.761 -7.426 8.985 1.00 1.98 C ATOM 0 H THR A 47 11.601 -7.851 5.956 1.00 1.46 H new ATOM 0 HA THR A 47 12.941 -9.092 8.290 1.00 1.61 H new ATOM 0 HB THR A 47 13.483 -6.154 7.794 1.00 1.71 H new ATOM 0 HG1 THR A 47 15.389 -6.707 6.583 1.00 2.51 H new ATOM 0 HG21 THR A 47 15.598 -6.727 8.978 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.178 -7.285 9.895 1.00 1.98 H new ATOM 0 HG23 THR A 47 15.141 -8.447 8.952 1.00 1.98 H new ATOM 767 N GLY A 48 10.308 -7.653 8.020 1.00 1.53 N ATOM 768 CA GLY A 48 9.126 -7.062 8.723 1.00 1.65 C ATOM 769 C GLY A 48 9.180 -5.531 8.668 1.00 1.57 C ATOM 770 O GLY A 48 8.760 -4.859 9.591 1.00 1.86 O ATOM 0 H GLY A 48 10.097 -8.126 7.141 1.00 1.53 H new ATOM 0 HA2 GLY A 48 8.205 -7.416 8.260 1.00 1.65 H new ATOM 0 HA3 GLY A 48 9.109 -7.394 9.761 1.00 1.65 H new ATOM 774 N GLN A 49 9.697 -4.975 7.601 1.00 1.30 N ATOM 775 CA GLN A 49 9.782 -3.485 7.496 1.00 1.38 C ATOM 776 C GLN A 49 8.490 -2.883 6.921 1.00 1.33 C ATOM 777 O GLN A 49 8.288 -1.688 6.998 1.00 1.59 O ATOM 778 CB GLN A 49 10.957 -3.224 6.555 1.00 1.34 C ATOM 779 CG GLN A 49 12.264 -3.597 7.259 1.00 1.56 C ATOM 780 CD GLN A 49 13.421 -3.559 6.258 1.00 2.10 C ATOM 781 OE1 GLN A 49 13.211 -3.606 5.061 1.00 2.70 O ATOM 782 NE2 GLN A 49 14.646 -3.479 6.702 1.00 2.50 N ATOM 0 H GLN A 49 10.064 -5.487 6.799 1.00 1.30 H new ATOM 0 HA GLN A 49 9.919 -3.024 8.474 1.00 1.38 H new ATOM 0 HB2 GLN A 49 10.843 -3.809 5.642 1.00 1.34 H new ATOM 0 HB3 GLN A 49 10.976 -2.175 6.261 1.00 1.34 H new ATOM 0 HG2 GLN A 49 12.457 -2.904 8.078 1.00 1.56 H new ATOM 0 HG3 GLN A 49 12.181 -4.592 7.696 1.00 1.56 H new ATOM 0 HE21 GLN A 49 14.823 -3.440 7.706 1.00 2.50 H new ATOM 0 HE22 GLN A 49 15.426 -3.456 6.045 1.00 2.50 H new ATOM 791 N GLU A 50 7.616 -3.702 6.363 1.00 1.22 N ATOM 792 CA GLU A 50 6.312 -3.214 5.774 1.00 1.34 C ATOM 793 C GLU A 50 6.442 -1.834 5.093 1.00 1.37 C ATOM 794 O GLU A 50 7.511 -1.439 4.668 1.00 1.68 O ATOM 795 CB GLU A 50 5.335 -3.162 6.960 1.00 1.52 C ATOM 796 CG GLU A 50 5.762 -2.093 7.974 1.00 1.63 C ATOM 797 CD GLU A 50 4.649 -1.894 9.004 1.00 1.95 C ATOM 798 OE1 GLU A 50 3.728 -1.147 8.715 1.00 2.37 O ATOM 799 OE2 GLU A 50 4.735 -2.492 10.064 1.00 2.32 O ATOM 0 H GLU A 50 7.754 -4.710 6.289 1.00 1.22 H new ATOM 0 HA GLU A 50 5.969 -3.879 4.982 1.00 1.34 H new ATOM 0 HB2 GLU A 50 4.330 -2.946 6.599 1.00 1.52 H new ATOM 0 HB3 GLU A 50 5.296 -4.136 7.447 1.00 1.52 H new ATOM 0 HG2 GLU A 50 6.683 -2.396 8.472 1.00 1.63 H new ATOM 0 HG3 GLU A 50 5.971 -1.154 7.462 1.00 1.63 H new ATOM 806 N TYR A 51 5.359 -1.108 4.982 1.00 1.36 N ATOM 807 CA TYR A 51 5.417 0.235 4.323 1.00 1.46 C ATOM 808 C TYR A 51 6.329 1.184 5.113 1.00 1.37 C ATOM 809 O TYR A 51 6.076 1.485 6.265 1.00 1.51 O ATOM 810 CB TYR A 51 3.969 0.738 4.332 1.00 1.76 C ATOM 811 CG TYR A 51 3.889 2.114 3.711 1.00 1.54 C ATOM 812 CD1 TYR A 51 4.119 2.281 2.341 1.00 2.01 C ATOM 813 CD2 TYR A 51 3.588 3.223 4.511 1.00 1.93 C ATOM 814 CE1 TYR A 51 4.046 3.557 1.769 1.00 2.28 C ATOM 815 CE2 TYR A 51 3.516 4.499 3.940 1.00 2.22 C ATOM 816 CZ TYR A 51 3.745 4.666 2.569 1.00 2.18 C ATOM 817 OH TYR A 51 3.673 5.924 2.006 1.00 2.77 O ATOM 0 H TYR A 51 4.437 -1.385 5.318 1.00 1.36 H new ATOM 0 HA TYR A 51 5.826 0.183 3.314 1.00 1.46 H new ATOM 0 HB2 TYR A 51 3.333 0.045 3.781 1.00 1.76 H new ATOM 0 HB3 TYR A 51 3.594 0.771 5.355 1.00 1.76 H new ATOM 0 HD1 TYR A 51 4.353 1.426 1.725 1.00 2.01 H new ATOM 0 HD2 TYR A 51 3.411 3.094 5.569 1.00 1.93 H new ATOM 0 HE1 TYR A 51 4.222 3.686 0.711 1.00 2.28 H new ATOM 0 HE2 TYR A 51 3.284 5.354 4.557 1.00 2.22 H new ATOM 0 HH TYR A 51 3.453 6.581 2.700 1.00 2.77 H new