USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=5 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 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 49 GLN : amide:sc= -1.11 K(o=-1.1,f=-4.6!) USER MOD Set 2.1: A 12 GLN : amide:sc= -5.13! C(o=-5.4!,f=-11!) USER MOD Set 2.2: A 35 GLN : amide:sc= -0.32 K(o=-5.4,f=-6.5!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0009 K(o=-0.0009,f=-1.6!) 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+ 180:sc= 0 (180deg=0) 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= -0.275 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -53:sc= 1.14 USER MOD Single : A 51 TYR OH : rot 180:sc= -0.56 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 13.983 3.922 -4.667 1.00 0.82 N ATOM 26 CA LEU A 3 12.860 4.915 -4.743 1.00 0.75 C ATOM 27 C LEU A 3 11.648 4.286 -5.428 1.00 0.60 C ATOM 28 O LEU A 3 10.525 4.414 -4.980 1.00 0.55 O ATOM 29 CB LEU A 3 13.401 6.066 -5.596 1.00 0.85 C ATOM 30 CG LEU A 3 12.373 7.202 -5.662 1.00 1.06 C ATOM 31 CD1 LEU A 3 12.144 7.773 -4.259 1.00 1.23 C ATOM 32 CD2 LEU A 3 12.905 8.311 -6.572 1.00 1.69 C ATOM 0 HA LEU A 3 12.541 5.248 -3.755 1.00 0.75 H new ATOM 0 HB2 LEU A 3 14.335 6.435 -5.172 1.00 0.85 H new ATOM 0 HB3 LEU A 3 13.626 5.710 -6.601 1.00 0.85 H new ATOM 0 HG LEU A 3 11.433 6.816 -6.056 1.00 1.06 H new ATOM 0 HD11 LEU A 3 11.413 8.580 -4.309 1.00 1.23 H new ATOM 0 HD12 LEU A 3 11.772 6.987 -3.602 1.00 1.23 H new ATOM 0 HD13 LEU A 3 13.084 8.159 -3.865 1.00 1.23 H new ATOM 0 HD21 LEU A 3 12.177 9.121 -6.622 1.00 1.69 H new ATOM 0 HD22 LEU A 3 13.844 8.691 -6.171 1.00 1.69 H new ATOM 0 HD23 LEU A 3 13.073 7.912 -7.572 1.00 1.69 H new ATOM 44 N VAL A 4 11.880 3.614 -6.521 1.00 0.64 N ATOM 45 CA VAL A 4 10.756 2.969 -7.273 1.00 0.67 C ATOM 46 C VAL A 4 10.021 1.959 -6.377 1.00 0.58 C ATOM 47 O VAL A 4 8.809 1.858 -6.414 1.00 0.52 O ATOM 48 CB VAL A 4 11.436 2.257 -8.453 1.00 0.91 C ATOM 49 CG1 VAL A 4 10.410 1.449 -9.256 1.00 1.52 C ATOM 50 CG2 VAL A 4 12.085 3.298 -9.368 1.00 1.37 C ATOM 0 H VAL A 4 12.804 3.481 -6.932 1.00 0.64 H new ATOM 0 HA VAL A 4 10.009 3.690 -7.604 1.00 0.67 H new ATOM 0 HB VAL A 4 12.194 1.578 -8.063 1.00 0.91 H new ATOM 0 HG11 VAL A 4 10.909 0.952 -10.088 1.00 1.52 H new ATOM 0 HG12 VAL A 4 9.949 0.702 -8.610 1.00 1.52 H new ATOM 0 HG13 VAL A 4 9.641 2.118 -9.642 1.00 1.52 H new ATOM 0 HG21 VAL A 4 12.568 2.795 -10.206 1.00 1.37 H new ATOM 0 HG22 VAL A 4 11.321 3.978 -9.745 1.00 1.37 H new ATOM 0 HG23 VAL A 4 12.829 3.863 -8.806 1.00 1.37 H new ATOM 60 N LEU A 5 10.745 1.209 -5.583 1.00 0.62 N ATOM 61 CA LEU A 5 10.086 0.197 -4.693 1.00 0.61 C ATOM 62 C LEU A 5 9.108 0.882 -3.730 1.00 0.46 C ATOM 63 O LEU A 5 7.972 0.469 -3.594 1.00 0.41 O ATOM 64 CB LEU A 5 11.230 -0.461 -3.919 1.00 0.77 C ATOM 65 CG LEU A 5 12.055 -1.329 -4.871 1.00 1.13 C ATOM 66 CD1 LEU A 5 13.306 -1.831 -4.149 1.00 1.92 C ATOM 67 CD2 LEU A 5 11.216 -2.524 -5.327 1.00 1.49 C ATOM 0 H LEU A 5 11.762 1.252 -5.511 1.00 0.62 H new ATOM 0 HA LEU A 5 9.507 -0.531 -5.262 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.862 0.302 -3.465 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.832 -1.070 -3.107 1.00 0.77 H new ATOM 0 HG LEU A 5 12.349 -0.738 -5.739 1.00 1.13 H new ATOM 0 HD11 LEU A 5 13.894 -2.450 -4.827 1.00 1.92 H new ATOM 0 HD12 LEU A 5 13.904 -0.980 -3.823 1.00 1.92 H new ATOM 0 HD13 LEU A 5 13.013 -2.422 -3.281 1.00 1.92 H new ATOM 0 HD21 LEU A 5 11.803 -3.143 -6.005 1.00 1.49 H new ATOM 0 HD22 LEU A 5 10.922 -3.115 -4.459 1.00 1.49 H new ATOM 0 HD23 LEU A 5 10.324 -2.167 -5.842 1.00 1.49 H new ATOM 79 N TYR A 6 9.540 1.927 -3.070 1.00 0.44 N ATOM 80 CA TYR A 6 8.635 2.648 -2.118 1.00 0.41 C ATOM 81 C TYR A 6 7.401 3.184 -2.843 1.00 0.32 C ATOM 82 O TYR A 6 6.302 3.150 -2.322 1.00 0.35 O ATOM 83 CB TYR A 6 9.459 3.802 -1.557 1.00 0.54 C ATOM 84 CG TYR A 6 10.205 3.333 -0.336 1.00 1.20 C ATOM 85 CD1 TYR A 6 9.529 3.213 0.880 1.00 2.14 C ATOM 86 CD2 TYR A 6 11.566 3.027 -0.416 1.00 1.81 C ATOM 87 CE1 TYR A 6 10.212 2.786 2.024 1.00 2.94 C ATOM 88 CE2 TYR A 6 12.253 2.597 0.726 1.00 2.57 C ATOM 89 CZ TYR A 6 11.575 2.477 1.947 1.00 2.97 C ATOM 90 OH TYR A 6 12.251 2.062 3.076 1.00 3.87 O ATOM 0 H TYR A 6 10.481 2.314 -3.148 1.00 0.44 H new ATOM 0 HA TYR A 6 8.278 1.984 -1.331 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.160 4.163 -2.309 1.00 0.54 H new ATOM 0 HB3 TYR A 6 8.808 4.638 -1.301 1.00 0.54 H new ATOM 0 HD1 TYR A 6 8.477 3.450 0.937 1.00 2.14 H new ATOM 0 HD2 TYR A 6 12.087 3.122 -1.357 1.00 1.81 H new ATOM 0 HE1 TYR A 6 9.689 2.695 2.964 1.00 2.94 H new ATOM 0 HE2 TYR A 6 13.305 2.358 0.666 1.00 2.57 H new ATOM 0 HH TYR A 6 13.188 1.887 2.850 1.00 3.87 H new ATOM 100 N ASN A 7 7.574 3.689 -4.034 1.00 0.33 N ATOM 101 CA ASN A 7 6.409 4.239 -4.792 1.00 0.39 C ATOM 102 C ASN A 7 5.362 3.147 -5.015 1.00 0.35 C ATOM 103 O ASN A 7 4.176 3.394 -4.939 1.00 0.39 O ATOM 104 CB ASN A 7 6.970 4.702 -6.133 1.00 0.53 C ATOM 105 CG ASN A 7 7.850 5.937 -5.930 1.00 0.61 C ATOM 106 OD1 ASN A 7 7.743 6.620 -4.930 1.00 1.12 O ATOM 107 ND2 ASN A 7 8.722 6.257 -6.847 1.00 1.35 N ATOM 0 H ASN A 7 8.471 3.745 -4.517 1.00 0.33 H new ATOM 0 HA ASN A 7 5.926 5.053 -4.251 1.00 0.39 H new ATOM 0 HB2 ASN A 7 7.552 3.901 -6.590 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.154 4.934 -6.818 1.00 0.53 H new ATOM 0 HD21 ASN A 7 9.313 7.079 -6.724 1.00 1.35 H new ATOM 0 HD22 ASN A 7 8.813 5.685 -7.686 1.00 1.35 H new ATOM 114 N ARG A 8 5.794 1.943 -5.303 1.00 0.35 N ATOM 115 CA ARG A 8 4.815 0.837 -5.548 1.00 0.40 C ATOM 116 C ARG A 8 3.940 0.617 -4.311 1.00 0.33 C ATOM 117 O ARG A 8 2.724 0.607 -4.400 1.00 0.37 O ATOM 118 CB ARG A 8 5.679 -0.400 -5.810 1.00 0.48 C ATOM 119 CG ARG A 8 6.385 -0.260 -7.158 1.00 1.09 C ATOM 120 CD ARG A 8 5.411 -0.617 -8.279 1.00 1.30 C ATOM 121 NE ARG A 8 6.239 -0.633 -9.515 1.00 1.95 N ATOM 122 CZ ARG A 8 6.017 0.237 -10.461 1.00 2.36 C ATOM 123 NH1 ARG A 8 4.812 0.380 -10.942 1.00 2.85 N ATOM 124 NH2 ARG A 8 6.997 0.963 -10.927 1.00 2.93 N ATOM 0 H ARG A 8 6.776 1.679 -5.379 1.00 0.35 H new ATOM 0 HA ARG A 8 4.144 1.058 -6.378 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.414 -0.517 -5.014 1.00 0.48 H new ATOM 0 HB3 ARG A 8 5.059 -1.296 -5.805 1.00 0.48 H new ATOM 0 HG2 ARG A 8 6.748 0.760 -7.287 1.00 1.09 H new ATOM 0 HG3 ARG A 8 7.256 -0.915 -7.195 1.00 1.09 H new ATOM 0 HD2 ARG A 8 4.945 -1.586 -8.103 1.00 1.30 H new ATOM 0 HD3 ARG A 8 4.607 0.115 -8.352 1.00 1.30 H new ATOM 0 HE ARG A 8 6.981 -1.325 -9.623 1.00 1.95 H new ATOM 0 HH11 ARG A 8 4.047 -0.188 -10.578 1.00 2.85 H new ATOM 0 HH12 ARG A 8 4.636 1.060 -11.682 1.00 2.85 H new ATOM 0 HH21 ARG A 8 7.939 0.850 -10.551 1.00 2.93 H new ATOM 0 HH22 ARG A 8 6.821 1.643 -11.667 1.00 2.93 H new ATOM 138 N VAL A 9 4.539 0.473 -3.154 1.00 0.29 N ATOM 139 CA VAL A 9 3.720 0.284 -1.922 1.00 0.32 C ATOM 140 C VAL A 9 2.953 1.574 -1.620 1.00 0.29 C ATOM 141 O VAL A 9 1.796 1.545 -1.246 1.00 0.32 O ATOM 142 CB VAL A 9 4.701 -0.080 -0.795 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.410 -1.397 -1.131 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.750 1.023 -0.601 1.00 1.07 C ATOM 0 H VAL A 9 5.549 0.478 -3.012 1.00 0.29 H new ATOM 0 HA VAL A 9 2.979 -0.507 -2.034 1.00 0.32 H new ATOM 0 HB VAL A 9 4.132 -0.188 0.129 1.00 0.41 H new ATOM 0 HG11 VAL A 9 6.104 -1.651 -0.330 1.00 0.79 H new ATOM 0 HG12 VAL A 9 4.671 -2.191 -1.237 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.960 -1.286 -2.066 1.00 0.79 H new ATOM 0 HG21 VAL A 9 6.431 0.740 0.202 1.00 1.07 H new ATOM 0 HG22 VAL A 9 6.313 1.156 -1.525 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.252 1.957 -0.342 1.00 1.07 H new ATOM 154 N ALA A 10 3.585 2.703 -1.802 1.00 0.28 N ATOM 155 CA ALA A 10 2.898 4.009 -1.551 1.00 0.34 C ATOM 156 C ALA A 10 1.669 4.146 -2.458 1.00 0.33 C ATOM 157 O ALA A 10 0.656 4.696 -2.068 1.00 0.36 O ATOM 158 CB ALA A 10 3.933 5.085 -1.889 1.00 0.42 C ATOM 0 H ALA A 10 4.553 2.780 -2.115 1.00 0.28 H new ATOM 0 HA ALA A 10 2.548 4.093 -0.522 1.00 0.34 H new ATOM 0 HB1 ALA A 10 3.498 6.071 -1.728 1.00 0.42 H new ATOM 0 HB2 ALA A 10 4.806 4.964 -1.248 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.233 4.987 -2.932 1.00 0.42 H new ATOM 164 N VAL A 11 1.762 3.665 -3.673 1.00 0.35 N ATOM 165 CA VAL A 11 0.613 3.783 -4.628 1.00 0.42 C ATOM 166 C VAL A 11 -0.639 3.077 -4.085 1.00 0.41 C ATOM 167 O VAL A 11 -1.712 3.652 -4.079 1.00 0.41 O ATOM 168 CB VAL A 11 1.112 3.118 -5.929 1.00 0.52 C ATOM 169 CG1 VAL A 11 -0.056 2.863 -6.894 1.00 0.93 C ATOM 170 CG2 VAL A 11 2.129 4.043 -6.614 1.00 0.95 C ATOM 0 H VAL A 11 2.586 3.194 -4.047 1.00 0.35 H new ATOM 0 HA VAL A 11 0.319 4.820 -4.786 1.00 0.42 H new ATOM 0 HB VAL A 11 1.575 2.165 -5.675 1.00 0.52 H new ATOM 0 HG11 VAL A 11 0.319 2.394 -7.804 1.00 0.93 H new ATOM 0 HG12 VAL A 11 -0.783 2.204 -6.419 1.00 0.93 H new ATOM 0 HG13 VAL A 11 -0.534 3.810 -7.145 1.00 0.93 H new ATOM 0 HG21 VAL A 11 2.484 3.577 -7.533 1.00 0.95 H new ATOM 0 HG22 VAL A 11 1.654 4.995 -6.850 1.00 0.95 H new ATOM 0 HG23 VAL A 11 2.973 4.215 -5.945 1.00 0.95 H new ATOM 180 N GLN A 12 -0.529 1.844 -3.647 1.00 0.41 N ATOM 181 CA GLN A 12 -1.750 1.138 -3.135 1.00 0.43 C ATOM 182 C GLN A 12 -2.341 1.905 -1.945 1.00 0.39 C ATOM 183 O GLN A 12 -3.520 2.200 -1.920 1.00 0.41 O ATOM 184 CB GLN A 12 -1.275 -0.258 -2.719 1.00 0.49 C ATOM 185 CG GLN A 12 -1.521 -1.247 -3.868 1.00 0.95 C ATOM 186 CD GLN A 12 -0.225 -1.461 -4.655 1.00 1.11 C ATOM 187 OE1 GLN A 12 0.609 -0.585 -4.718 1.00 1.61 O ATOM 188 NE2 GLN A 12 -0.019 -2.599 -5.263 1.00 1.84 N ATOM 0 H GLN A 12 0.336 1.304 -3.621 1.00 0.41 H new ATOM 0 HA GLN A 12 -2.537 1.075 -3.887 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.215 -0.233 -2.468 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -1.807 -0.583 -1.825 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -1.878 -2.198 -3.472 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -2.299 -0.865 -4.528 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -0.719 -3.339 -5.212 1.00 1.84 H new ATOM 0 HE22 GLN A 12 0.842 -2.748 -5.789 1.00 1.84 H new ATOM 197 N GLY A 13 -1.530 2.198 -0.952 1.00 0.36 N ATOM 198 CA GLY A 13 -2.005 2.927 0.280 1.00 0.36 C ATOM 199 C GLY A 13 -2.956 4.076 -0.115 1.00 0.34 C ATOM 200 O GLY A 13 -4.074 4.172 0.353 1.00 0.34 O ATOM 0 H GLY A 13 -0.538 1.959 -0.941 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.518 2.234 0.947 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -1.151 3.324 0.829 1.00 0.36 H new ATOM 204 N ASP A 14 -2.493 4.942 -0.979 1.00 0.35 N ATOM 205 CA ASP A 14 -3.320 6.103 -1.441 1.00 0.36 C ATOM 206 C ASP A 14 -4.542 5.645 -2.243 1.00 0.33 C ATOM 207 O ASP A 14 -5.609 6.223 -2.134 1.00 0.34 O ATOM 208 CB ASP A 14 -2.385 6.932 -2.323 1.00 0.42 C ATOM 209 CG ASP A 14 -1.325 7.615 -1.452 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.617 7.891 -0.299 1.00 1.12 O ATOM 211 OD2 ASP A 14 -0.241 7.856 -1.956 1.00 1.00 O ATOM 0 H ASP A 14 -1.562 4.895 -1.392 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.710 6.670 -0.596 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -1.904 6.292 -3.063 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.956 7.681 -2.872 1.00 0.42 H new ATOM 216 N VAL A 15 -4.400 4.628 -3.059 1.00 0.34 N ATOM 217 CA VAL A 15 -5.565 4.162 -3.880 1.00 0.35 C ATOM 218 C VAL A 15 -6.708 3.746 -2.945 1.00 0.33 C ATOM 219 O VAL A 15 -7.860 4.042 -3.199 1.00 0.32 O ATOM 220 CB VAL A 15 -5.027 2.970 -4.693 1.00 0.40 C ATOM 221 CG1 VAL A 15 -6.172 2.231 -5.399 1.00 0.45 C ATOM 222 CG2 VAL A 15 -4.049 3.490 -5.747 1.00 0.46 C ATOM 0 H VAL A 15 -3.536 4.103 -3.192 1.00 0.34 H new ATOM 0 HA VAL A 15 -5.965 4.932 -4.540 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.529 2.278 -4.014 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.768 1.393 -5.967 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -6.878 1.859 -4.656 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.684 2.915 -6.076 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.662 2.653 -6.329 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.564 4.185 -6.410 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -3.223 4.003 -5.255 1.00 0.46 H new ATOM 232 N VAL A 16 -6.396 3.093 -1.853 1.00 0.34 N ATOM 233 CA VAL A 16 -7.468 2.692 -0.888 1.00 0.35 C ATOM 234 C VAL A 16 -8.192 3.952 -0.376 1.00 0.33 C ATOM 235 O VAL A 16 -9.405 4.034 -0.402 1.00 0.33 O ATOM 236 CB VAL A 16 -6.727 1.965 0.244 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.674 1.687 1.418 1.00 0.70 C ATOM 238 CG2 VAL A 16 -6.181 0.641 -0.292 1.00 0.60 C ATOM 0 H VAL A 16 -5.449 2.821 -1.588 1.00 0.34 H new ATOM 0 HA VAL A 16 -8.230 2.052 -1.332 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.911 2.595 0.598 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -7.130 1.171 2.210 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -8.065 2.630 1.801 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.500 1.062 1.079 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.653 0.116 0.504 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -7.006 0.024 -0.647 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.494 0.837 -1.115 1.00 0.60 H new ATOM 248 N ARG A 17 -7.448 4.937 0.074 1.00 0.34 N ATOM 249 CA ARG A 17 -8.085 6.200 0.571 1.00 0.36 C ATOM 250 C ARG A 17 -8.899 6.847 -0.554 1.00 0.32 C ATOM 251 O ARG A 17 -10.004 7.314 -0.350 1.00 0.33 O ATOM 252 CB ARG A 17 -6.921 7.115 0.967 1.00 0.41 C ATOM 253 CG ARG A 17 -7.464 8.365 1.668 1.00 1.01 C ATOM 254 CD ARG A 17 -6.343 9.396 1.837 1.00 1.36 C ATOM 255 NE ARG A 17 -6.160 9.992 0.482 1.00 1.99 N ATOM 256 CZ ARG A 17 -5.201 9.571 -0.297 1.00 2.51 C ATOM 257 NH1 ARG A 17 -3.956 9.735 0.056 1.00 2.93 N ATOM 258 NH2 ARG A 17 -5.487 8.991 -1.431 1.00 3.15 N ATOM 0 H ARG A 17 -6.429 4.921 0.118 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.761 6.017 1.406 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -6.236 6.584 1.628 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -6.352 7.400 0.082 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -8.280 8.794 1.086 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.874 8.097 2.642 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -6.613 10.157 2.570 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -5.425 8.926 2.189 1.00 1.36 H new ATOM 0 HE ARG A 17 -6.786 10.731 0.163 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -3.733 10.192 0.940 1.00 2.93 H new ATOM 0 HH12 ARG A 17 -3.206 9.406 -0.552 1.00 2.93 H new ATOM 0 HH21 ARG A 17 -6.460 8.867 -1.709 1.00 3.15 H new ATOM 0 HH22 ARG A 17 -4.737 8.662 -2.039 1.00 3.15 H new ATOM 272 N GLU A 18 -8.345 6.881 -1.739 1.00 0.32 N ATOM 273 CA GLU A 18 -9.060 7.501 -2.897 1.00 0.33 C ATOM 274 C GLU A 18 -10.380 6.780 -3.168 1.00 0.30 C ATOM 275 O GLU A 18 -11.409 7.401 -3.348 1.00 0.35 O ATOM 276 CB GLU A 18 -8.118 7.328 -4.088 1.00 0.39 C ATOM 277 CG GLU A 18 -8.647 8.142 -5.275 1.00 1.06 C ATOM 278 CD GLU A 18 -7.718 7.989 -6.489 1.00 1.56 C ATOM 279 OE1 GLU A 18 -6.635 7.445 -6.332 1.00 2.12 O ATOM 280 OE2 GLU A 18 -8.107 8.427 -7.559 1.00 2.23 O ATOM 0 H GLU A 18 -7.423 6.504 -1.956 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.301 8.547 -2.706 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -7.114 7.660 -3.823 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -8.045 6.275 -4.358 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -9.652 7.808 -5.534 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -8.723 9.193 -4.998 1.00 1.06 H new ATOM 287 N LEU A 19 -10.351 5.474 -3.214 1.00 0.28 N ATOM 288 CA LEU A 19 -11.603 4.703 -3.491 1.00 0.32 C ATOM 289 C LEU A 19 -12.662 4.992 -2.421 1.00 0.36 C ATOM 290 O LEU A 19 -13.823 5.194 -2.724 1.00 0.42 O ATOM 291 CB LEU A 19 -11.195 3.233 -3.439 1.00 0.34 C ATOM 292 CG LEU A 19 -10.297 2.890 -4.632 1.00 0.43 C ATOM 293 CD1 LEU A 19 -9.761 1.466 -4.468 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.101 2.981 -5.930 1.00 0.69 C ATOM 0 H LEU A 19 -9.516 4.906 -3.072 1.00 0.28 H new ATOM 0 HA LEU A 19 -12.037 4.975 -4.453 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.668 3.027 -2.507 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.083 2.601 -3.450 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.467 3.595 -4.673 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.121 1.218 -5.315 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.184 1.398 -3.546 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -10.595 0.766 -4.426 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -10.457 2.736 -6.775 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -11.933 2.278 -5.892 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -11.486 3.994 -6.049 1.00 0.69 H new ATOM 306 N LYS A 20 -12.267 5.010 -1.172 1.00 0.39 N ATOM 307 CA LYS A 20 -13.242 5.280 -0.076 1.00 0.51 C ATOM 308 C LYS A 20 -13.756 6.709 -0.205 1.00 0.57 C ATOM 309 O LYS A 20 -14.934 6.973 -0.048 1.00 0.67 O ATOM 310 CB LYS A 20 -12.466 5.081 1.231 1.00 0.59 C ATOM 311 CG LYS A 20 -13.444 4.756 2.365 1.00 0.84 C ATOM 312 CD LYS A 20 -14.015 3.349 2.151 1.00 1.09 C ATOM 313 CE LYS A 20 -14.835 2.930 3.374 1.00 1.44 C ATOM 314 NZ LYS A 20 -15.388 1.591 3.024 1.00 2.08 N ATOM 0 H LYS A 20 -11.308 4.849 -0.866 1.00 0.39 H new ATOM 0 HA LYS A 20 -14.109 4.620 -0.111 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.744 4.273 1.117 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -11.901 5.982 1.471 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -12.935 4.812 3.327 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -14.250 5.489 2.387 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -14.641 3.333 1.259 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -13.205 2.639 1.985 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -14.213 2.879 4.268 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -15.632 3.645 3.580 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -15.963 1.236 3.814 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -15.980 1.672 2.173 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -14.606 0.930 2.840 1.00 2.08 H new ATOM 328 N ALA A 21 -12.882 7.628 -0.533 1.00 0.55 N ATOM 329 CA ALA A 21 -13.319 9.043 -0.725 1.00 0.67 C ATOM 330 C ALA A 21 -14.285 9.096 -1.909 1.00 0.69 C ATOM 331 O ALA A 21 -15.141 9.957 -1.991 1.00 0.81 O ATOM 332 CB ALA A 21 -12.047 9.834 -1.036 1.00 0.67 C ATOM 0 H ALA A 21 -11.886 7.459 -0.676 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.826 9.451 0.150 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.299 10.883 -1.188 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.350 9.745 -0.202 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.584 9.438 -1.940 1.00 0.67 H new ATOM 338 N LYS A 22 -14.155 8.162 -2.822 1.00 0.62 N ATOM 339 CA LYS A 22 -15.064 8.127 -4.000 1.00 0.71 C ATOM 340 C LYS A 22 -16.334 7.321 -3.681 1.00 0.74 C ATOM 341 O LYS A 22 -17.090 6.985 -4.569 1.00 0.81 O ATOM 342 CB LYS A 22 -14.250 7.458 -5.104 1.00 0.73 C ATOM 343 CG LYS A 22 -13.139 8.412 -5.544 1.00 1.07 C ATOM 344 CD LYS A 22 -12.194 7.698 -6.509 1.00 1.07 C ATOM 345 CE LYS A 22 -12.840 7.623 -7.893 1.00 1.91 C ATOM 346 NZ LYS A 22 -11.704 7.420 -8.835 1.00 2.11 N ATOM 0 H LYS A 22 -13.454 7.422 -2.797 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.401 9.122 -4.292 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -13.823 6.522 -4.744 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -14.892 7.211 -5.949 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.570 9.289 -6.026 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -12.586 8.766 -4.674 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -11.245 8.231 -6.567 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -11.974 6.695 -6.144 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -13.554 6.801 -7.952 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -13.387 8.537 -8.124 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -12.066 7.358 -9.808 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -11.045 8.221 -8.761 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -11.207 6.539 -8.594 1.00 2.11 H new ATOM 360 N LYS A 23 -16.568 7.000 -2.418 1.00 0.72 N ATOM 361 CA LYS A 23 -17.788 6.217 -2.023 1.00 0.79 C ATOM 362 C LYS A 23 -17.818 4.856 -2.714 1.00 0.77 C ATOM 363 O LYS A 23 -18.859 4.236 -2.829 1.00 0.85 O ATOM 364 CB LYS A 23 -18.996 7.049 -2.450 1.00 0.91 C ATOM 365 CG LYS A 23 -19.035 8.355 -1.652 1.00 0.97 C ATOM 366 CD LYS A 23 -20.255 9.176 -2.077 1.00 1.26 C ATOM 367 CE LYS A 23 -20.026 9.752 -3.476 1.00 1.53 C ATOM 368 NZ LYS A 23 -21.361 10.252 -3.907 1.00 2.28 N ATOM 0 H LYS A 23 -15.957 7.252 -1.641 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.790 6.029 -0.949 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -18.941 7.266 -3.517 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -19.914 6.485 -2.286 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -19.082 8.140 -0.584 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -18.122 8.925 -1.823 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -21.147 8.549 -2.073 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -20.429 9.983 -1.365 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -19.290 10.556 -3.457 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -19.649 8.991 -4.160 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -21.287 10.663 -4.859 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -22.039 9.463 -3.922 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -21.691 10.979 -3.241 1.00 2.28 H new ATOM 382 N ALA A 24 -16.690 4.383 -3.168 1.00 0.68 N ATOM 383 CA ALA A 24 -16.653 3.050 -3.847 1.00 0.70 C ATOM 384 C ALA A 24 -17.193 1.969 -2.895 1.00 0.71 C ATOM 385 O ALA A 24 -17.268 2.190 -1.702 1.00 0.71 O ATOM 386 CB ALA A 24 -15.178 2.792 -4.168 1.00 0.62 C ATOM 0 H ALA A 24 -15.791 4.859 -3.100 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.266 3.030 -4.748 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.078 1.829 -4.668 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -14.804 3.581 -4.821 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.601 2.783 -3.243 1.00 0.62 H new ATOM 392 N PRO A 25 -17.569 0.838 -3.445 1.00 0.77 N ATOM 393 CA PRO A 25 -18.117 -0.256 -2.605 1.00 0.82 C ATOM 394 C PRO A 25 -17.013 -0.867 -1.742 1.00 0.71 C ATOM 395 O PRO A 25 -15.839 -0.704 -2.013 1.00 0.60 O ATOM 396 CB PRO A 25 -18.638 -1.266 -3.625 1.00 0.93 C ATOM 397 CG PRO A 25 -17.840 -1.008 -4.862 1.00 0.91 C ATOM 398 CD PRO A 25 -17.519 0.462 -4.867 1.00 0.84 C ATOM 0 HA PRO A 25 -18.891 0.078 -1.914 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -18.502 -2.289 -3.273 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -19.704 -1.130 -3.807 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -16.927 -1.604 -4.866 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -18.405 -1.284 -5.752 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -16.536 0.655 -5.297 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.242 1.027 -5.456 1.00 0.84 H new ATOM 406 N LYS A 26 -17.386 -1.578 -0.707 1.00 0.76 N ATOM 407 CA LYS A 26 -16.366 -2.221 0.183 1.00 0.68 C ATOM 408 C LYS A 26 -15.435 -3.117 -0.646 1.00 0.60 C ATOM 409 O LYS A 26 -14.292 -3.338 -0.294 1.00 0.52 O ATOM 410 CB LYS A 26 -17.172 -3.051 1.188 1.00 0.82 C ATOM 411 CG LYS A 26 -17.919 -2.116 2.145 1.00 0.93 C ATOM 412 CD LYS A 26 -18.725 -2.943 3.151 1.00 1.22 C ATOM 413 CE LYS A 26 -19.468 -2.003 4.104 1.00 1.61 C ATOM 414 NZ LYS A 26 -20.575 -2.823 4.672 1.00 2.00 N ATOM 0 H LYS A 26 -18.356 -1.742 -0.438 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.735 -1.489 0.686 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.880 -3.691 0.661 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -16.507 -3.707 1.750 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -17.210 -1.476 2.671 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -18.584 -1.460 1.583 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -19.435 -3.582 2.627 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -18.061 -3.599 3.714 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -18.808 -1.634 4.889 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -19.854 -1.131 3.576 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -21.130 -2.245 5.336 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -21.191 -3.154 3.903 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -20.178 -3.642 5.175 1.00 2.00 H new ATOM 428 N GLU A 27 -15.927 -3.626 -1.748 1.00 0.66 N ATOM 429 CA GLU A 27 -15.089 -4.508 -2.619 1.00 0.65 C ATOM 430 C GLU A 27 -13.848 -3.749 -3.108 1.00 0.56 C ATOM 431 O GLU A 27 -12.765 -4.301 -3.164 1.00 0.55 O ATOM 432 CB GLU A 27 -15.999 -4.881 -3.794 1.00 0.78 C ATOM 433 CG GLU A 27 -15.257 -5.839 -4.728 1.00 1.25 C ATOM 434 CD GLU A 27 -15.191 -7.239 -4.104 1.00 1.61 C ATOM 435 OE1 GLU A 27 -16.036 -7.546 -3.277 1.00 2.22 O ATOM 436 OE2 GLU A 27 -14.299 -7.986 -4.472 1.00 2.08 O ATOM 0 H GLU A 27 -16.877 -3.468 -2.084 1.00 0.66 H new ATOM 0 HA GLU A 27 -14.727 -5.390 -2.091 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -16.912 -5.349 -3.427 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -16.296 -3.984 -4.337 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -15.764 -5.886 -5.692 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -14.249 -5.468 -4.916 1.00 1.25 H new ATOM 443 N ASP A 28 -13.989 -2.492 -3.456 1.00 0.53 N ATOM 444 CA ASP A 28 -12.804 -1.709 -3.932 1.00 0.49 C ATOM 445 C ASP A 28 -11.840 -1.430 -2.775 1.00 0.39 C ATOM 446 O ASP A 28 -10.638 -1.548 -2.921 1.00 0.36 O ATOM 447 CB ASP A 28 -13.375 -0.395 -4.472 1.00 0.52 C ATOM 448 CG ASP A 28 -13.935 -0.601 -5.888 1.00 0.68 C ATOM 449 OD1 ASP A 28 -13.693 -1.652 -6.465 1.00 1.05 O ATOM 450 OD2 ASP A 28 -14.594 0.302 -6.376 1.00 1.46 O ATOM 0 H ASP A 28 -14.869 -1.976 -3.431 1.00 0.53 H new ATOM 0 HA ASP A 28 -12.241 -2.254 -4.690 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.163 -0.033 -3.811 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -12.597 0.368 -4.488 1.00 0.52 H new ATOM 455 N VAL A 29 -12.357 -1.058 -1.630 1.00 0.37 N ATOM 456 CA VAL A 29 -11.464 -0.769 -0.465 1.00 0.32 C ATOM 457 C VAL A 29 -10.826 -2.066 0.042 1.00 0.29 C ATOM 458 O VAL A 29 -9.623 -2.157 0.201 1.00 0.27 O ATOM 459 CB VAL A 29 -12.375 -0.163 0.610 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.549 0.175 1.857 1.00 0.57 C ATOM 461 CG2 VAL A 29 -13.029 1.112 0.072 1.00 0.65 C ATOM 0 H VAL A 29 -13.355 -0.942 -1.452 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.652 -0.092 -0.731 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.148 -0.885 0.872 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -12.199 0.605 2.619 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -11.087 -0.733 2.245 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.772 0.893 1.595 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.676 1.540 0.838 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -12.256 1.833 -0.195 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.622 0.872 -0.811 1.00 0.65 H new ATOM 471 N ASP A 30 -11.632 -3.064 0.303 1.00 0.34 N ATOM 472 CA ASP A 30 -11.089 -4.361 0.811 1.00 0.37 C ATOM 473 C ASP A 30 -10.104 -4.971 -0.192 1.00 0.34 C ATOM 474 O ASP A 30 -9.041 -5.433 0.177 1.00 0.34 O ATOM 475 CB ASP A 30 -12.312 -5.266 0.986 1.00 0.45 C ATOM 476 CG ASP A 30 -13.148 -4.772 2.169 1.00 0.51 C ATOM 477 OD1 ASP A 30 -12.573 -4.544 3.221 1.00 1.02 O ATOM 478 OD2 ASP A 30 -14.349 -4.634 2.004 1.00 1.33 O ATOM 0 H ASP A 30 -12.645 -3.037 0.186 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.539 -4.232 1.743 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -12.913 -5.263 0.076 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -11.995 -6.295 1.156 1.00 0.45 H new ATOM 483 N ALA A 31 -10.449 -4.979 -1.454 1.00 0.36 N ATOM 484 CA ALA A 31 -9.528 -5.562 -2.477 1.00 0.38 C ATOM 485 C ALA A 31 -8.221 -4.773 -2.528 1.00 0.33 C ATOM 486 O ALA A 31 -7.144 -5.340 -2.526 1.00 0.36 O ATOM 487 CB ALA A 31 -10.273 -5.458 -3.809 1.00 0.46 C ATOM 0 H ALA A 31 -11.326 -4.608 -1.820 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.266 -6.594 -2.244 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -9.653 -5.869 -4.606 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.206 -6.019 -3.749 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.492 -4.412 -4.023 1.00 0.46 H new ATOM 493 N ALA A 32 -8.312 -3.469 -2.580 1.00 0.32 N ATOM 494 CA ALA A 32 -7.074 -2.633 -2.638 1.00 0.34 C ATOM 495 C ALA A 32 -6.288 -2.759 -1.333 1.00 0.31 C ATOM 496 O ALA A 32 -5.081 -2.915 -1.348 1.00 0.36 O ATOM 497 CB ALA A 32 -7.560 -1.197 -2.843 1.00 0.39 C ATOM 0 H ALA A 32 -9.188 -2.947 -2.585 1.00 0.32 H new ATOM 0 HA ALA A 32 -6.406 -2.947 -3.440 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -6.702 -0.526 -2.895 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.127 -1.134 -3.772 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.198 -0.906 -2.008 1.00 0.39 H new ATOM 503 N VAL A 33 -6.958 -2.709 -0.203 1.00 0.26 N ATOM 504 CA VAL A 33 -6.229 -2.843 1.092 1.00 0.29 C ATOM 505 C VAL A 33 -5.622 -4.251 1.160 1.00 0.31 C ATOM 506 O VAL A 33 -4.522 -4.440 1.643 1.00 0.35 O ATOM 507 CB VAL A 33 -7.277 -2.543 2.201 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.983 -3.806 2.732 1.00 0.55 C ATOM 509 CG2 VAL A 33 -6.581 -1.840 3.367 1.00 0.57 C ATOM 0 H VAL A 33 -7.967 -2.582 -0.126 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.394 -2.152 1.212 1.00 0.29 H new ATOM 0 HB VAL A 33 -8.043 -1.912 1.751 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.701 -3.525 3.503 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.505 -4.302 1.914 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -7.243 -4.485 3.156 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -7.309 -1.626 4.150 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.798 -2.485 3.766 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -6.139 -0.907 3.018 1.00 0.57 H new ATOM 519 N LYS A 34 -6.322 -5.234 0.632 1.00 0.30 N ATOM 520 CA LYS A 34 -5.767 -6.625 0.619 1.00 0.34 C ATOM 521 C LYS A 34 -4.459 -6.613 -0.172 1.00 0.35 C ATOM 522 O LYS A 34 -3.464 -7.187 0.228 1.00 0.38 O ATOM 523 CB LYS A 34 -6.819 -7.482 -0.091 1.00 0.35 C ATOM 524 CG LYS A 34 -6.342 -8.935 -0.151 1.00 1.04 C ATOM 525 CD LYS A 34 -7.396 -9.784 -0.861 1.00 1.51 C ATOM 526 CE LYS A 34 -6.928 -11.240 -0.925 1.00 2.23 C ATOM 527 NZ LYS A 34 -8.182 -12.043 -0.933 1.00 2.82 N ATOM 0 H LYS A 34 -7.246 -5.131 0.213 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.560 -7.012 1.617 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.770 -7.422 0.439 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.992 -7.103 -1.098 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -5.392 -8.996 -0.681 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -6.170 -9.315 0.856 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -8.346 -9.720 -0.330 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -7.567 -9.402 -1.868 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -6.334 -11.425 -1.820 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -6.302 -11.492 -0.069 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -7.946 -13.055 -0.976 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -8.723 -11.850 -0.066 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -8.754 -11.785 -1.763 1.00 2.82 H new ATOM 541 N GLN A 35 -4.462 -5.918 -1.283 1.00 0.36 N ATOM 542 CA GLN A 35 -3.228 -5.802 -2.117 1.00 0.40 C ATOM 543 C GLN A 35 -2.140 -5.140 -1.275 1.00 0.41 C ATOM 544 O GLN A 35 -0.987 -5.513 -1.309 1.00 0.40 O ATOM 545 CB GLN A 35 -3.617 -4.895 -3.291 1.00 0.47 C ATOM 546 CG GLN A 35 -2.608 -5.070 -4.431 1.00 0.56 C ATOM 547 CD GLN A 35 -3.123 -4.368 -5.694 1.00 1.04 C ATOM 548 OE1 GLN A 35 -4.270 -3.968 -5.760 1.00 1.73 O ATOM 549 NE2 GLN A 35 -2.321 -4.203 -6.712 1.00 1.71 N ATOM 0 H GLN A 35 -5.274 -5.422 -1.650 1.00 0.36 H new ATOM 0 HA GLN A 35 -2.855 -6.765 -2.467 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.620 -5.143 -3.638 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -3.639 -3.854 -2.968 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -1.643 -4.655 -4.141 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -2.452 -6.130 -4.631 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -1.358 -4.536 -6.662 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -2.658 -3.741 -7.557 1.00 1.71 H new ATOM 558 N LEU A 36 -2.533 -4.158 -0.508 1.00 0.47 N ATOM 559 CA LEU A 36 -1.569 -3.428 0.377 1.00 0.55 C ATOM 560 C LEU A 36 -0.825 -4.412 1.290 1.00 0.52 C ATOM 561 O LEU A 36 0.374 -4.324 1.465 1.00 0.53 O ATOM 562 CB LEU A 36 -2.446 -2.487 1.228 1.00 0.72 C ATOM 563 CG LEU A 36 -2.006 -1.023 1.091 1.00 0.59 C ATOM 564 CD1 LEU A 36 -2.728 -0.188 2.153 1.00 1.53 C ATOM 565 CD2 LEU A 36 -0.491 -0.893 1.298 1.00 1.26 C ATOM 0 H LEU A 36 -3.495 -3.823 -0.454 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.816 -2.891 -0.199 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -3.488 -2.584 0.922 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -2.392 -2.787 2.275 1.00 0.72 H new ATOM 0 HG LEU A 36 -2.256 -0.670 0.091 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -2.423 0.855 2.065 1.00 1.53 H new ATOM 0 HD12 LEU A 36 -3.805 -0.265 2.006 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -2.470 -0.559 3.145 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -0.198 0.152 1.197 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -0.228 -1.249 2.294 1.00 1.26 H new ATOM 0 HD23 LEU A 36 0.031 -1.490 0.550 1.00 1.26 H new ATOM 577 N LEU A 37 -1.533 -5.347 1.871 1.00 0.51 N ATOM 578 CA LEU A 37 -0.875 -6.342 2.776 1.00 0.53 C ATOM 579 C LEU A 37 0.183 -7.121 2.001 1.00 0.47 C ATOM 580 O LEU A 37 1.260 -7.394 2.498 1.00 0.48 O ATOM 581 CB LEU A 37 -1.991 -7.268 3.233 1.00 0.59 C ATOM 582 CG LEU A 37 -2.929 -6.517 4.180 1.00 0.75 C ATOM 583 CD1 LEU A 37 -4.182 -7.361 4.422 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.223 -6.270 5.517 1.00 1.24 C ATOM 0 H LEU A 37 -2.540 -5.466 1.759 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.376 -5.868 3.621 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.547 -7.636 2.371 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.571 -8.139 3.737 1.00 0.59 H new ATOM 0 HG LEU A 37 -3.205 -5.562 3.734 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -4.854 -6.830 5.096 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -4.688 -7.541 3.474 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -3.898 -8.314 4.869 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -2.894 -5.735 6.189 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -1.947 -7.225 5.964 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -1.326 -5.674 5.350 1.00 1.24 H new ATOM 596 N SER A 38 -0.117 -7.467 0.776 1.00 0.41 N ATOM 597 CA SER A 38 0.866 -8.217 -0.061 1.00 0.39 C ATOM 598 C SER A 38 2.139 -7.383 -0.215 1.00 0.37 C ATOM 599 O SER A 38 3.232 -7.910 -0.300 1.00 0.37 O ATOM 600 CB SER A 38 0.182 -8.411 -1.417 1.00 0.42 C ATOM 601 OG SER A 38 0.970 -9.278 -2.223 1.00 1.31 O ATOM 0 H SER A 38 -1.005 -7.261 0.318 1.00 0.41 H new ATOM 0 HA SER A 38 1.149 -9.172 0.381 1.00 0.39 H new ATOM 0 HB2 SER A 38 -0.814 -8.831 -1.278 1.00 0.42 H new ATOM 0 HB3 SER A 38 0.056 -7.449 -1.914 1.00 0.42 H new ATOM 0 HG SER A 38 0.533 -9.405 -3.091 1.00 1.31 H new ATOM 607 N LEU A 39 1.998 -6.080 -0.245 1.00 0.39 N ATOM 608 CA LEU A 39 3.196 -5.201 -0.387 1.00 0.43 C ATOM 609 C LEU A 39 4.080 -5.341 0.855 1.00 0.44 C ATOM 610 O LEU A 39 5.229 -5.722 0.761 1.00 0.42 O ATOM 611 CB LEU A 39 2.652 -3.767 -0.510 1.00 0.54 C ATOM 612 CG LEU A 39 1.676 -3.658 -1.693 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.146 -2.223 -1.795 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.395 -4.030 -2.997 1.00 0.61 C ATOM 0 H LEU A 39 1.106 -5.590 -0.177 1.00 0.39 H new ATOM 0 HA LEU A 39 3.803 -5.465 -1.253 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.146 -3.484 0.413 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.478 -3.069 -0.648 1.00 0.54 H new ATOM 0 HG LEU A 39 0.843 -4.343 -1.532 1.00 0.57 H new ATOM 0 HD11 LEU A 39 0.455 -2.149 -2.634 1.00 0.72 H new ATOM 0 HD12 LEU A 39 0.627 -1.960 -0.873 1.00 0.72 H new ATOM 0 HD13 LEU A 39 1.979 -1.538 -1.950 1.00 0.72 H new ATOM 0 HD21 LEU A 39 1.699 -3.951 -3.832 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.232 -3.351 -3.157 1.00 0.61 H new ATOM 0 HD23 LEU A 39 2.765 -5.053 -2.929 1.00 0.61 H new ATOM 626 N LYS A 40 3.544 -5.064 2.021 1.00 0.55 N ATOM 627 CA LYS A 40 4.349 -5.204 3.278 1.00 0.65 C ATOM 628 C LYS A 40 4.814 -6.646 3.429 1.00 0.60 C ATOM 629 O LYS A 40 5.879 -6.913 3.943 1.00 0.64 O ATOM 630 CB LYS A 40 3.401 -4.841 4.415 1.00 0.85 C ATOM 631 CG LYS A 40 3.037 -3.361 4.320 1.00 1.33 C ATOM 632 CD LYS A 40 2.086 -2.990 5.460 1.00 1.42 C ATOM 633 CE LYS A 40 1.726 -1.506 5.355 1.00 2.23 C ATOM 634 NZ LYS A 40 0.980 -1.194 6.608 1.00 2.38 N ATOM 0 H LYS A 40 2.584 -4.747 2.157 1.00 0.55 H new ATOM 0 HA LYS A 40 5.233 -4.566 3.271 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.500 -5.452 4.361 1.00 0.85 H new ATOM 0 HB3 LYS A 40 3.871 -5.050 5.376 1.00 0.85 H new ATOM 0 HG2 LYS A 40 3.939 -2.751 4.372 1.00 1.33 H new ATOM 0 HG3 LYS A 40 2.567 -3.153 3.359 1.00 1.33 H new ATOM 0 HD2 LYS A 40 1.184 -3.599 5.409 1.00 1.42 H new ATOM 0 HD3 LYS A 40 2.556 -3.195 6.422 1.00 1.42 H new ATOM 0 HE2 LYS A 40 2.620 -0.889 5.266 1.00 2.23 H new ATOM 0 HE3 LYS A 40 1.115 -1.311 4.474 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 0.701 -0.192 6.606 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 0.130 -1.790 6.663 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 1.588 -1.382 7.430 1.00 2.38 H new ATOM 648 N ALA A 41 4.010 -7.577 2.983 1.00 0.59 N ATOM 649 CA ALA A 41 4.390 -9.018 3.096 1.00 0.64 C ATOM 650 C ALA A 41 5.701 -9.266 2.344 1.00 0.59 C ATOM 651 O ALA A 41 6.583 -9.939 2.844 1.00 0.67 O ATOM 652 CB ALA A 41 3.241 -9.792 2.452 1.00 0.69 C ATOM 0 H ALA A 41 3.106 -7.402 2.545 1.00 0.59 H new ATOM 0 HA ALA A 41 4.547 -9.327 4.129 1.00 0.64 H new ATOM 0 HB1 ALA A 41 3.451 -10.861 2.498 1.00 0.69 H new ATOM 0 HB2 ALA A 41 2.315 -9.581 2.987 1.00 0.69 H new ATOM 0 HB3 ALA A 41 3.136 -9.488 1.411 1.00 0.69 H new ATOM 658 N GLU A 42 5.864 -8.693 1.166 1.00 0.52 N ATOM 659 CA GLU A 42 7.159 -8.871 0.431 1.00 0.59 C ATOM 660 C GLU A 42 8.281 -8.310 1.308 1.00 0.61 C ATOM 661 O GLU A 42 9.280 -8.952 1.561 1.00 0.73 O ATOM 662 CB GLU A 42 7.016 -8.062 -0.861 1.00 0.61 C ATOM 663 CG GLU A 42 6.006 -8.748 -1.787 1.00 0.68 C ATOM 664 CD GLU A 42 5.850 -7.949 -3.090 1.00 1.22 C ATOM 665 OE1 GLU A 42 6.272 -6.803 -3.126 1.00 1.90 O ATOM 666 OE2 GLU A 42 5.296 -8.497 -4.029 1.00 1.79 O ATOM 0 H GLU A 42 5.166 -8.120 0.692 1.00 0.52 H new ATOM 0 HA GLU A 42 7.389 -9.912 0.206 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.686 -7.049 -0.633 1.00 0.61 H new ATOM 0 HB3 GLU A 42 7.982 -7.978 -1.358 1.00 0.61 H new ATOM 0 HG2 GLU A 42 6.338 -9.762 -2.011 1.00 0.68 H new ATOM 0 HG3 GLU A 42 5.042 -8.832 -1.286 1.00 0.68 H new ATOM 673 N TYR A 43 8.073 -7.123 1.815 1.00 0.56 N ATOM 674 CA TYR A 43 9.064 -6.495 2.740 1.00 0.66 C ATOM 675 C TYR A 43 9.237 -7.383 3.983 1.00 0.73 C ATOM 676 O TYR A 43 10.322 -7.546 4.506 1.00 0.86 O ATOM 677 CB TYR A 43 8.459 -5.130 3.101 1.00 0.69 C ATOM 678 CG TYR A 43 8.809 -4.128 2.021 1.00 0.83 C ATOM 679 CD1 TYR A 43 9.998 -3.393 2.106 1.00 1.42 C ATOM 680 CD2 TYR A 43 7.951 -3.941 0.931 1.00 1.68 C ATOM 681 CE1 TYR A 43 10.325 -2.471 1.103 1.00 1.65 C ATOM 682 CE2 TYR A 43 8.278 -3.021 -0.071 1.00 1.98 C ATOM 683 CZ TYR A 43 9.465 -2.286 0.014 1.00 1.59 C ATOM 684 OH TYR A 43 9.786 -1.377 -0.975 1.00 2.03 O ATOM 0 H TYR A 43 7.248 -6.554 1.625 1.00 0.56 H new ATOM 0 HA TYR A 43 10.053 -6.381 2.296 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.377 -5.213 3.199 1.00 0.69 H new ATOM 0 HB3 TYR A 43 8.842 -4.793 4.064 1.00 0.69 H new ATOM 0 HD1 TYR A 43 10.663 -3.537 2.945 1.00 1.42 H new ATOM 0 HD2 TYR A 43 7.034 -4.508 0.863 1.00 1.68 H new ATOM 0 HE1 TYR A 43 11.241 -1.903 1.170 1.00 1.65 H new ATOM 0 HE2 TYR A 43 7.614 -2.878 -0.910 1.00 1.98 H new ATOM 0 HH TYR A 43 9.082 -1.374 -1.657 1.00 2.03 H new ATOM 694 N LYS A 44 8.153 -7.945 4.453 1.00 0.73 N ATOM 695 CA LYS A 44 8.193 -8.823 5.667 1.00 0.89 C ATOM 696 C LYS A 44 9.111 -10.027 5.445 1.00 0.98 C ATOM 697 O LYS A 44 9.745 -10.506 6.366 1.00 1.13 O ATOM 698 CB LYS A 44 6.748 -9.285 5.875 1.00 0.95 C ATOM 699 CG LYS A 44 6.632 -10.016 7.212 1.00 1.37 C ATOM 700 CD LYS A 44 5.170 -10.385 7.466 1.00 1.45 C ATOM 701 CE LYS A 44 5.067 -11.179 8.769 1.00 2.00 C ATOM 702 NZ LYS A 44 5.129 -12.609 8.353 1.00 2.12 N ATOM 0 H LYS A 44 7.226 -7.832 4.042 1.00 0.73 H new ATOM 0 HA LYS A 44 8.585 -8.291 6.534 1.00 0.89 H new ATOM 0 HB2 LYS A 44 6.075 -8.428 5.858 1.00 0.95 H new ATOM 0 HB3 LYS A 44 6.445 -9.944 5.061 1.00 0.95 H new ATOM 0 HG2 LYS A 44 7.249 -10.915 7.202 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.004 -9.383 8.018 1.00 1.37 H new ATOM 0 HD2 LYS A 44 4.561 -9.483 7.527 1.00 1.45 H new ATOM 0 HD3 LYS A 44 4.783 -10.975 6.636 1.00 1.45 H new ATOM 0 HE2 LYS A 44 5.882 -10.930 9.449 1.00 2.00 H new ATOM 0 HE3 LYS A 44 4.136 -10.960 9.293 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 5.064 -13.218 9.193 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 4.338 -12.819 7.712 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 6.029 -12.789 7.863 1.00 2.12 H new ATOM 716 N GLU A 45 9.183 -10.523 4.234 1.00 0.96 N ATOM 717 CA GLU A 45 10.058 -11.708 3.952 1.00 1.12 C ATOM 718 C GLU A 45 11.498 -11.418 4.393 1.00 1.23 C ATOM 719 O GLU A 45 12.168 -12.271 4.948 1.00 1.40 O ATOM 720 CB GLU A 45 9.992 -11.903 2.433 1.00 1.12 C ATOM 721 CG GLU A 45 8.602 -12.407 2.035 1.00 1.13 C ATOM 722 CD GLU A 45 8.513 -13.914 2.288 1.00 1.70 C ATOM 723 OE1 GLU A 45 9.127 -14.375 3.236 1.00 2.41 O ATOM 724 OE2 GLU A 45 7.836 -14.584 1.525 1.00 2.07 O ATOM 0 H GLU A 45 8.675 -10.160 3.428 1.00 0.96 H new ATOM 0 HA GLU A 45 9.732 -12.598 4.490 1.00 1.12 H new ATOM 0 HB2 GLU A 45 10.206 -10.962 1.927 1.00 1.12 H new ATOM 0 HB3 GLU A 45 10.752 -12.616 2.115 1.00 1.12 H new ATOM 0 HG2 GLU A 45 7.836 -11.885 2.609 1.00 1.13 H new ATOM 0 HG3 GLU A 45 8.413 -12.192 0.983 1.00 1.13 H new ATOM 731 N LYS A 46 11.971 -10.220 4.162 1.00 1.19 N ATOM 732 CA LYS A 46 13.362 -9.870 4.579 1.00 1.38 C ATOM 733 C LYS A 46 13.468 -9.889 6.111 1.00 1.48 C ATOM 734 O LYS A 46 14.022 -10.803 6.691 1.00 1.64 O ATOM 735 CB LYS A 46 13.597 -8.455 4.040 1.00 1.36 C ATOM 736 CG LYS A 46 13.673 -8.485 2.513 1.00 1.34 C ATOM 737 CD LYS A 46 13.908 -7.064 1.998 1.00 1.84 C ATOM 738 CE LYS A 46 13.965 -7.071 0.470 1.00 1.81 C ATOM 739 NZ LYS A 46 14.056 -5.635 0.081 1.00 2.31 N ATOM 0 H LYS A 46 11.454 -9.470 3.703 1.00 1.19 H new ATOM 0 HA LYS A 46 14.100 -10.575 4.197 1.00 1.38 H new ATOM 0 HB2 LYS A 46 12.790 -7.796 4.360 1.00 1.36 H new ATOM 0 HB3 LYS A 46 14.521 -8.049 4.451 1.00 1.36 H new ATOM 0 HG2 LYS A 46 14.481 -9.141 2.189 1.00 1.34 H new ATOM 0 HG3 LYS A 46 12.749 -8.888 2.098 1.00 1.34 H new ATOM 0 HD2 LYS A 46 13.108 -6.407 2.338 1.00 1.84 H new ATOM 0 HD3 LYS A 46 14.839 -6.669 2.404 1.00 1.84 H new ATOM 0 HE2 LYS A 46 14.827 -7.633 0.110 1.00 1.81 H new ATOM 0 HE3 LYS A 46 13.078 -7.540 0.044 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 14.099 -5.558 -0.955 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 13.219 -5.127 0.431 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 14.914 -5.217 0.495 1.00 2.31 H new ATOM 753 N THR A 47 12.934 -8.886 6.766 1.00 1.46 N ATOM 754 CA THR A 47 12.994 -8.839 8.261 1.00 1.61 C ATOM 755 C THR A 47 11.918 -7.890 8.806 1.00 1.64 C ATOM 756 O THR A 47 12.101 -7.266 9.834 1.00 1.83 O ATOM 757 CB THR A 47 14.395 -8.307 8.593 1.00 1.71 C ATOM 758 OG1 THR A 47 14.524 -8.178 10.003 1.00 2.51 O ATOM 759 CG2 THR A 47 14.607 -6.936 7.939 1.00 1.98 C ATOM 0 H THR A 47 12.458 -8.097 6.329 1.00 1.46 H new ATOM 0 HA THR A 47 12.814 -9.817 8.708 1.00 1.61 H new ATOM 0 HB THR A 47 15.142 -9.004 8.212 1.00 1.71 H new ATOM 0 HG1 THR A 47 13.783 -7.640 10.351 1.00 2.51 H new ATOM 0 HG21 THR A 47 15.604 -6.568 8.181 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.507 -7.029 6.858 1.00 1.98 H new ATOM 0 HG23 THR A 47 13.861 -6.235 8.313 1.00 1.98 H new ATOM 767 N GLY A 48 10.811 -7.761 8.116 1.00 1.53 N ATOM 768 CA GLY A 48 9.738 -6.830 8.583 1.00 1.65 C ATOM 769 C GLY A 48 10.207 -5.385 8.415 1.00 1.57 C ATOM 770 O GLY A 48 10.453 -4.689 9.382 1.00 1.86 O ATOM 0 H GLY A 48 10.605 -8.260 7.251 1.00 1.53 H new ATOM 0 HA2 GLY A 48 8.824 -6.996 8.012 1.00 1.65 H new ATOM 0 HA3 GLY A 48 9.501 -7.027 9.628 1.00 1.65 H new ATOM 774 N GLN A 49 10.347 -4.936 7.194 1.00 1.30 N ATOM 775 CA GLN A 49 10.814 -3.540 6.954 1.00 1.38 C ATOM 776 C GLN A 49 9.639 -2.555 6.915 1.00 1.33 C ATOM 777 O GLN A 49 9.812 -1.395 7.223 1.00 1.59 O ATOM 778 CB GLN A 49 11.518 -3.588 5.602 1.00 1.34 C ATOM 779 CG GLN A 49 12.825 -4.371 5.736 1.00 1.56 C ATOM 780 CD GLN A 49 13.510 -4.449 4.374 1.00 2.10 C ATOM 781 OE1 GLN A 49 12.854 -4.455 3.352 1.00 2.70 O ATOM 782 NE2 GLN A 49 14.812 -4.506 4.314 1.00 2.50 N ATOM 0 H GLN A 49 10.157 -5.479 6.351 1.00 1.30 H new ATOM 0 HA GLN A 49 11.471 -3.194 7.752 1.00 1.38 H new ATOM 0 HB2 GLN A 49 10.873 -4.060 4.861 1.00 1.34 H new ATOM 0 HB3 GLN A 49 11.722 -2.577 5.250 1.00 1.34 H new ATOM 0 HG2 GLN A 49 13.481 -3.885 6.458 1.00 1.56 H new ATOM 0 HG3 GLN A 49 12.624 -5.374 6.113 1.00 1.56 H new ATOM 0 HE21 GLN A 49 15.363 -4.501 5.172 1.00 2.50 H new ATOM 0 HE22 GLN A 49 15.279 -4.556 3.409 1.00 2.50 H new ATOM 791 N GLU A 50 8.451 -3.020 6.547 1.00 1.22 N ATOM 792 CA GLU A 50 7.213 -2.143 6.471 1.00 1.34 C ATOM 793 C GLU A 50 7.539 -0.679 6.099 1.00 1.37 C ATOM 794 O GLU A 50 7.925 0.117 6.933 1.00 1.68 O ATOM 795 CB GLU A 50 6.550 -2.242 7.856 1.00 1.52 C ATOM 796 CG GLU A 50 7.543 -1.916 8.983 1.00 1.63 C ATOM 797 CD GLU A 50 6.817 -1.977 10.328 1.00 1.95 C ATOM 798 OE1 GLU A 50 6.002 -1.106 10.580 1.00 2.32 O ATOM 799 OE2 GLU A 50 7.090 -2.896 11.084 1.00 2.37 O ATOM 0 H GLU A 50 8.284 -3.993 6.290 1.00 1.22 H new ATOM 0 HA GLU A 50 6.548 -2.485 5.678 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.705 -1.556 7.905 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.153 -3.247 7.999 1.00 1.52 H new ATOM 0 HG2 GLU A 50 8.371 -2.625 8.971 1.00 1.63 H new ATOM 0 HG3 GLU A 50 7.970 -0.925 8.832 1.00 1.63 H new ATOM 806 N TYR A 51 7.403 -0.331 4.843 1.00 1.36 N ATOM 807 CA TYR A 51 7.735 1.064 4.405 1.00 1.46 C ATOM 808 C TYR A 51 6.966 2.112 5.228 1.00 1.37 C ATOM 809 O TYR A 51 5.796 1.957 5.525 1.00 1.51 O ATOM 810 CB TYR A 51 7.344 1.123 2.914 1.00 1.76 C ATOM 811 CG TYR A 51 5.840 1.041 2.760 1.00 1.54 C ATOM 812 CD1 TYR A 51 5.205 -0.204 2.690 1.00 2.01 C ATOM 813 CD2 TYR A 51 5.082 2.215 2.709 1.00 1.93 C ATOM 814 CE1 TYR A 51 3.814 -0.272 2.565 1.00 2.28 C ATOM 815 CE2 TYR A 51 3.692 2.148 2.588 1.00 2.22 C ATOM 816 CZ TYR A 51 3.057 0.904 2.515 1.00 2.18 C ATOM 817 OH TYR A 51 1.685 0.834 2.400 1.00 2.77 O ATOM 0 H TYR A 51 7.077 -0.951 4.101 1.00 1.36 H new ATOM 0 HA TYR A 51 8.790 1.292 4.556 1.00 1.46 H new ATOM 0 HB2 TYR A 51 7.711 2.049 2.471 1.00 1.76 H new ATOM 0 HB3 TYR A 51 7.817 0.302 2.375 1.00 1.76 H new ATOM 0 HD1 TYR A 51 5.789 -1.112 2.732 1.00 2.01 H new ATOM 0 HD2 TYR A 51 5.572 3.176 2.763 1.00 1.93 H new ATOM 0 HE1 TYR A 51 3.324 -1.232 2.507 1.00 2.28 H new ATOM 0 HE2 TYR A 51 3.108 3.056 2.551 1.00 2.22 H new ATOM 0 HH TYR A 51 1.312 1.740 2.380 1.00 2.77 H new