USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 Single : A 1 ARG N :NH3+ 154:sc= -0.0554 (180deg=-0.611) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 8 LYS NZ :NH3+ 139:sc= 0.14 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 169:sc= -0.0195 (180deg=-0.164) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.832 USER MOD Single : A 18 THR OG1 : rot 180:sc=0.000842 USER MOD Single : A 19 SER OG : rot 58:sc= -2.32! USER MOD Single : A 20 HIS : no HD1:sc= -0.0952 X(o=-0.095,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 165:sc= -0.0451 (180deg=-0.306) USER MOD Single : A 28 GLN : amide:sc= 0.226 X(o=0.23,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.153 -1.254 6.309 1.00 3.61 N ATOM 2 CA ARG A 1 -7.444 -1.739 5.774 1.00 3.31 C ATOM 3 C ARG A 1 -8.208 -0.588 5.143 1.00 2.57 C ATOM 4 O ARG A 1 -8.162 0.537 5.644 1.00 3.03 O ATOM 5 CB ARG A 1 -8.290 -2.392 6.875 1.00 4.11 C ATOM 6 CG ARG A 1 -8.685 -1.447 7.999 1.00 4.75 C ATOM 7 CD ARG A 1 -9.632 -2.115 8.983 1.00 5.42 C ATOM 8 NE ARG A 1 -10.900 -2.492 8.360 1.00 5.64 N ATOM 9 CZ ARG A 1 -11.868 -3.157 8.989 1.00 6.43 C ATOM 10 NH1 ARG A 1 -11.715 -3.517 10.260 1.00 7.05 N ATOM 11 NH2 ARG A 1 -12.993 -3.456 8.350 1.00 6.88 N ATOM 0 H1 ARG A 1 -5.845 -1.873 7.086 1.00 3.61 H new ATOM 0 H2 ARG A 1 -5.438 -1.265 5.554 1.00 3.61 H new ATOM 0 H3 ARG A 1 -6.267 -0.283 6.664 1.00 3.61 H new ATOM 0 HA ARG A 1 -7.236 -2.494 5.015 1.00 3.31 H new ATOM 0 HB2 ARG A 1 -9.194 -2.804 6.427 1.00 4.11 H new ATOM 0 HB3 ARG A 1 -7.734 -3.229 7.297 1.00 4.11 H new ATOM 0 HG2 ARG A 1 -7.791 -1.111 8.524 1.00 4.75 H new ATOM 0 HG3 ARG A 1 -9.161 -0.560 7.580 1.00 4.75 H new ATOM 0 HD2 ARG A 1 -9.155 -3.003 9.398 1.00 5.42 H new ATOM 0 HD3 ARG A 1 -9.825 -1.438 9.815 1.00 5.42 H new ATOM 0 HE ARG A 1 -11.052 -2.230 7.386 1.00 5.64 H new ATOM 0 HH11 ARG A 1 -10.855 -3.284 10.756 1.00 7.05 H new ATOM 0 HH12 ARG A 1 -12.458 -4.026 10.739 1.00 7.05 H new ATOM 0 HH21 ARG A 1 -13.117 -3.177 7.377 1.00 6.88 H new ATOM 0 HH22 ARG A 1 -13.734 -3.965 8.832 1.00 6.88 H new ATOM 27 N LYS A 2 -8.896 -0.887 4.044 1.00 2.07 N ATOM 28 CA LYS A 2 -9.626 0.111 3.265 1.00 1.95 C ATOM 29 C LYS A 2 -10.094 -0.539 1.970 1.00 1.65 C ATOM 30 O LYS A 2 -11.166 -0.236 1.451 1.00 1.89 O ATOM 31 CB LYS A 2 -8.720 1.317 2.967 1.00 2.32 C ATOM 32 CG LYS A 2 -9.435 2.585 2.512 1.00 2.94 C ATOM 33 CD LYS A 2 -9.744 2.575 1.023 1.00 3.78 C ATOM 34 CE LYS A 2 -10.296 3.915 0.564 1.00 4.77 C ATOM 35 NZ LYS A 2 -10.536 3.946 -0.902 1.00 5.53 N ATOM 0 H LYS A 2 -8.963 -1.832 3.667 1.00 2.07 H new ATOM 0 HA LYS A 2 -10.487 0.470 3.829 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -8.146 1.548 3.865 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -8.005 1.029 2.197 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -10.364 2.696 3.072 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -8.816 3.451 2.746 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -8.838 2.341 0.463 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -10.466 1.788 0.805 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -11.229 4.121 1.088 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -9.597 4.707 0.834 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -10.912 4.877 -1.173 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -9.641 3.775 -1.404 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -11.223 3.208 -1.157 1.00 5.53 H new ATOM 49 N CYS A 3 -9.275 -1.457 1.473 1.00 1.55 N ATOM 50 CA CYS A 3 -9.540 -2.140 0.216 1.00 1.38 C ATOM 51 C CYS A 3 -8.710 -3.426 0.130 1.00 1.24 C ATOM 52 O CYS A 3 -8.462 -4.068 1.155 1.00 2.20 O ATOM 53 CB CYS A 3 -9.233 -1.190 -0.943 1.00 1.52 C ATOM 54 SG CYS A 3 -7.733 -0.189 -0.688 1.00 1.84 S ATOM 0 H CYS A 3 -8.411 -1.748 1.930 1.00 1.55 H new ATOM 0 HA CYS A 3 -10.590 -2.426 0.159 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -9.120 -1.771 -1.858 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -10.083 -0.524 -1.091 1.00 1.52 H new ATOM 59 N ASN A 4 -8.293 -3.814 -1.071 1.00 0.70 N ATOM 60 CA ASN A 4 -7.538 -5.051 -1.260 1.00 0.87 C ATOM 61 C ASN A 4 -6.039 -4.791 -1.394 1.00 0.68 C ATOM 62 O ASN A 4 -5.550 -3.701 -1.076 1.00 1.02 O ATOM 63 CB ASN A 4 -8.050 -5.799 -2.497 1.00 1.25 C ATOM 64 CG ASN A 4 -9.338 -6.558 -2.237 1.00 2.18 C ATOM 65 OD1 ASN A 4 -10.109 -6.218 -1.338 1.00 2.90 O ATOM 66 ND2 ASN A 4 -9.588 -7.583 -3.036 1.00 2.72 N ATOM 0 H ASN A 4 -8.465 -3.290 -1.929 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.690 -5.665 -0.372 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -8.211 -5.086 -3.306 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -7.285 -6.497 -2.836 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -10.445 -8.124 -2.919 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -8.924 -7.832 -3.769 1.00 2.72 H new ATOM 73 N PHE A 5 -5.312 -5.811 -1.839 1.00 0.48 N ATOM 74 CA PHE A 5 -3.878 -5.698 -2.073 1.00 0.38 C ATOM 75 C PHE A 5 -3.575 -4.662 -3.154 1.00 0.34 C ATOM 76 O PHE A 5 -4.427 -4.369 -3.995 1.00 0.42 O ATOM 77 CB PHE A 5 -3.289 -7.063 -2.448 1.00 0.52 C ATOM 78 CG PHE A 5 -4.085 -7.832 -3.470 1.00 0.80 C ATOM 79 CD1 PHE A 5 -4.062 -7.460 -4.805 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.870 -8.909 -3.095 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.802 -8.151 -5.745 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.614 -9.602 -4.029 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.529 -9.277 -5.355 1.00 1.62 C ATOM 0 H PHE A 5 -5.697 -6.732 -2.046 1.00 0.48 H new ATOM 0 HA PHE A 5 -3.409 -5.360 -1.149 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -2.279 -6.915 -2.830 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -3.203 -7.667 -1.545 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -3.458 -6.620 -5.114 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.901 -9.211 -2.059 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.818 -7.823 -6.774 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -6.265 -10.403 -3.712 1.00 1.54 H new ATOM 0 HZ PHE A 5 -6.022 -9.888 -6.096 1.00 1.62 H new ATOM 93 N LEU A 6 -2.353 -4.117 -3.119 1.00 0.36 N ATOM 94 CA LEU A 6 -1.959 -3.021 -4.002 1.00 0.46 C ATOM 95 C LEU A 6 -2.985 -1.894 -3.916 1.00 0.51 C ATOM 96 O LEU A 6 -3.537 -1.460 -4.926 1.00 0.70 O ATOM 97 CB LEU A 6 -1.799 -3.491 -5.460 1.00 0.50 C ATOM 98 CG LEU A 6 -0.622 -4.441 -5.754 1.00 0.54 C ATOM 99 CD1 LEU A 6 0.664 -3.939 -5.123 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.921 -5.861 -5.302 1.00 0.60 C ATOM 0 H LEU A 6 -1.617 -4.423 -2.482 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.988 -2.654 -3.670 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.721 -3.988 -5.761 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.691 -2.610 -6.092 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.486 -4.457 -6.835 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.475 -4.632 -5.349 1.00 0.65 H new ATOM 0 HD12 LEU A 6 0.906 -2.954 -5.523 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.536 -3.870 -4.043 1.00 0.65 H new ATOM 0 HD21 LEU A 6 -0.068 -6.501 -5.526 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -1.109 -5.869 -4.228 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.801 -6.232 -5.827 1.00 0.60 H new ATOM 112 N CYS A 7 -3.232 -1.434 -2.694 1.00 0.44 N ATOM 113 CA CYS A 7 -4.276 -0.449 -2.442 1.00 0.51 C ATOM 114 C CYS A 7 -4.173 0.079 -1.009 1.00 0.51 C ATOM 115 O CYS A 7 -4.303 1.277 -0.783 1.00 0.75 O ATOM 116 CB CYS A 7 -5.660 -1.057 -2.702 1.00 0.54 C ATOM 117 SG CYS A 7 -7.036 0.125 -2.562 1.00 1.35 S ATOM 0 H CYS A 7 -2.722 -1.729 -1.861 1.00 0.44 H new ATOM 0 HA CYS A 7 -4.139 0.389 -3.126 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.671 -1.492 -3.701 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.824 -1.872 -1.997 1.00 0.54 H new ATOM 122 N LYS A 8 -3.965 -0.826 -0.046 1.00 0.44 N ATOM 123 CA LYS A 8 -3.623 -0.437 1.331 1.00 0.43 C ATOM 124 C LYS A 8 -3.218 -1.670 2.130 1.00 0.55 C ATOM 125 O LYS A 8 -3.357 -1.715 3.351 1.00 1.05 O ATOM 126 CB LYS A 8 -4.797 0.253 2.037 1.00 0.47 C ATOM 127 CG LYS A 8 -4.368 1.080 3.248 1.00 0.60 C ATOM 128 CD LYS A 8 -5.558 1.582 4.046 1.00 0.84 C ATOM 129 CE LYS A 8 -5.171 2.724 4.969 1.00 1.55 C ATOM 130 NZ LYS A 8 -6.296 3.151 5.843 1.00 2.26 N ATOM 0 H LYS A 8 -4.027 -1.833 -0.193 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.794 0.269 1.276 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.310 0.901 1.326 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.515 -0.502 2.357 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -3.729 0.475 3.892 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -3.772 1.929 2.914 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.340 1.914 3.364 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -5.974 0.764 4.634 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -4.329 2.417 5.589 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -4.835 3.572 4.372 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -5.939 3.341 6.801 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -6.727 4.015 5.457 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -7.010 2.396 5.883 1.00 2.26 H new ATOM 144 N LEU A 9 -2.714 -2.667 1.426 1.00 0.36 N ATOM 145 CA LEU A 9 -2.422 -3.970 2.027 1.00 0.54 C ATOM 146 C LEU A 9 -1.101 -4.525 1.513 1.00 0.71 C ATOM 147 O LEU A 9 -0.209 -4.842 2.292 1.00 1.52 O ATOM 148 CB LEU A 9 -3.539 -4.988 1.743 1.00 0.55 C ATOM 149 CG LEU A 9 -4.748 -4.957 2.689 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.629 -3.751 2.417 1.00 1.04 C ATOM 151 CD2 LEU A 9 -5.553 -6.242 2.560 1.00 1.17 C ATOM 0 H LEU A 9 -2.495 -2.605 0.432 1.00 0.36 H new ATOM 0 HA LEU A 9 -2.355 -3.812 3.103 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.897 -4.828 0.726 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -3.106 -5.988 1.775 1.00 0.55 H new ATOM 0 HG LEU A 9 -4.375 -4.876 3.710 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -6.476 -3.757 3.103 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -5.051 -2.838 2.562 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.993 -3.790 1.390 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -6.407 -6.206 3.236 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.907 -6.348 1.534 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -4.923 -7.093 2.817 1.00 1.17 H new ATOM 163 N LYS A 10 -0.992 -4.673 0.198 1.00 0.46 N ATOM 164 CA LYS A 10 0.242 -5.175 -0.398 1.00 0.57 C ATOM 165 C LYS A 10 1.219 -4.039 -0.661 1.00 0.77 C ATOM 166 O LYS A 10 2.423 -4.225 -0.536 1.00 1.83 O ATOM 167 CB LYS A 10 -0.042 -5.916 -1.702 1.00 0.67 C ATOM 168 CG LYS A 10 1.142 -6.705 -2.241 1.00 1.07 C ATOM 169 CD LYS A 10 1.532 -7.849 -1.316 1.00 1.20 C ATOM 170 CE LYS A 10 0.339 -8.732 -0.992 1.00 1.11 C ATOM 171 NZ LYS A 10 0.749 -10.006 -0.351 1.00 1.42 N ATOM 0 H LYS A 10 -1.732 -4.456 -0.469 1.00 0.46 H new ATOM 0 HA LYS A 10 0.689 -5.870 0.313 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.878 -6.598 -1.545 1.00 0.67 H new ATOM 0 HB3 LYS A 10 -0.357 -5.194 -2.456 1.00 0.67 H new ATOM 0 HG2 LYS A 10 0.895 -7.103 -3.225 1.00 1.07 H new ATOM 0 HG3 LYS A 10 1.994 -6.037 -2.371 1.00 1.07 H new ATOM 0 HD2 LYS A 10 2.313 -8.448 -1.785 1.00 1.20 H new ATOM 0 HD3 LYS A 10 1.950 -7.446 -0.393 1.00 1.20 H new ATOM 0 HE2 LYS A 10 -0.340 -8.195 -0.330 1.00 1.11 H new ATOM 0 HE3 LYS A 10 -0.212 -8.947 -1.907 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 -0.095 -10.579 -0.146 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 1.377 -10.531 -0.993 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.252 -9.802 0.536 1.00 1.42 H new ATOM 185 N GLU A 11 0.686 -2.872 -1.047 1.00 0.65 N ATOM 186 CA GLU A 11 1.499 -1.672 -1.276 1.00 0.62 C ATOM 187 C GLU A 11 2.365 -1.833 -2.537 1.00 0.73 C ATOM 188 O GLU A 11 2.552 -2.940 -3.041 1.00 1.08 O ATOM 189 CB GLU A 11 2.378 -1.415 -0.047 1.00 1.17 C ATOM 190 CG GLU A 11 2.632 0.047 0.298 1.00 2.19 C ATOM 191 CD GLU A 11 3.432 0.775 -0.757 1.00 3.07 C ATOM 192 OE1 GLU A 11 4.658 0.581 -0.820 1.00 3.65 O ATOM 193 OE2 GLU A 11 2.823 1.505 -1.562 1.00 3.61 O ATOM 0 H GLU A 11 -0.312 -2.734 -1.208 1.00 0.65 H new ATOM 0 HA GLU A 11 0.840 -0.818 -1.432 1.00 0.62 H new ATOM 0 HB2 GLU A 11 1.914 -1.896 0.814 1.00 1.17 H new ATOM 0 HB3 GLU A 11 3.340 -1.903 -0.204 1.00 1.17 H new ATOM 0 HG2 GLU A 11 1.676 0.553 0.434 1.00 2.19 H new ATOM 0 HG3 GLU A 11 3.161 0.103 1.249 1.00 2.19 H new ATOM 200 N LYS A 12 2.893 -0.723 -3.027 1.00 0.81 N ATOM 201 CA LYS A 12 3.695 -0.692 -4.236 1.00 1.17 C ATOM 202 C LYS A 12 4.503 0.607 -4.294 1.00 1.32 C ATOM 203 O LYS A 12 5.726 0.569 -4.428 1.00 2.11 O ATOM 204 CB LYS A 12 2.814 -0.884 -5.490 1.00 1.38 C ATOM 205 CG LYS A 12 1.373 -0.373 -5.366 1.00 1.40 C ATOM 206 CD LYS A 12 1.194 1.071 -5.824 1.00 1.23 C ATOM 207 CE LYS A 12 1.550 1.248 -7.295 1.00 1.45 C ATOM 208 NZ LYS A 12 0.707 0.403 -8.181 1.00 1.86 N ATOM 0 H LYS A 12 2.775 0.191 -2.590 1.00 0.81 H new ATOM 0 HA LYS A 12 4.399 -1.524 -4.216 1.00 1.17 H new ATOM 0 HB2 LYS A 12 3.290 -0.377 -6.329 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.785 -1.946 -5.734 1.00 1.38 H new ATOM 0 HG2 LYS A 12 0.717 -1.015 -5.954 1.00 1.40 H new ATOM 0 HG3 LYS A 12 1.055 -0.458 -4.327 1.00 1.40 H new ATOM 0 HD2 LYS A 12 0.161 1.378 -5.661 1.00 1.23 H new ATOM 0 HD3 LYS A 12 1.821 1.725 -5.217 1.00 1.23 H new ATOM 0 HE2 LYS A 12 1.430 2.295 -7.573 1.00 1.45 H new ATOM 0 HE3 LYS A 12 2.600 0.996 -7.446 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 0.850 0.688 -9.171 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 0.974 -0.595 -8.066 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -0.294 0.525 -7.927 1.00 1.86 H new ATOM 222 N LEU A 13 3.793 1.733 -4.152 1.00 1.21 N ATOM 223 CA LEU A 13 4.356 3.095 -4.088 1.00 1.25 C ATOM 224 C LEU A 13 3.300 4.086 -4.569 1.00 1.08 C ATOM 225 O LEU A 13 2.675 3.872 -5.610 1.00 1.49 O ATOM 226 CB LEU A 13 5.648 3.289 -4.918 1.00 1.56 C ATOM 227 CG LEU A 13 5.485 3.504 -6.430 1.00 1.95 C ATOM 228 CD1 LEU A 13 6.784 4.022 -7.025 1.00 2.30 C ATOM 229 CD2 LEU A 13 5.076 2.219 -7.130 1.00 2.53 C ATOM 0 H LEU A 13 2.776 1.725 -4.076 1.00 1.21 H new ATOM 0 HA LEU A 13 4.634 3.268 -3.048 1.00 1.25 H new ATOM 0 HB2 LEU A 13 6.186 4.145 -4.511 1.00 1.56 H new ATOM 0 HB3 LEU A 13 6.281 2.414 -4.767 1.00 1.56 H new ATOM 0 HG LEU A 13 4.695 4.240 -6.581 1.00 1.95 H new ATOM 0 HD11 LEU A 13 6.659 4.171 -8.097 1.00 2.30 H new ATOM 0 HD12 LEU A 13 7.047 4.970 -6.555 1.00 2.30 H new ATOM 0 HD13 LEU A 13 7.579 3.297 -6.850 1.00 2.30 H new ATOM 0 HD21 LEU A 13 4.969 2.405 -8.199 1.00 2.53 H new ATOM 0 HD22 LEU A 13 5.840 1.458 -6.969 1.00 2.53 H new ATOM 0 HD23 LEU A 13 4.126 1.871 -6.725 1.00 2.53 H new ATOM 241 N ARG A 14 3.074 5.156 -3.813 1.00 0.85 N ATOM 242 CA ARG A 14 2.108 6.167 -4.230 1.00 0.78 C ATOM 243 C ARG A 14 2.198 7.433 -3.381 1.00 0.70 C ATOM 244 O ARG A 14 2.914 8.367 -3.730 1.00 1.17 O ATOM 245 CB ARG A 14 0.679 5.606 -4.193 1.00 0.82 C ATOM 246 CG ARG A 14 -0.373 6.561 -4.742 1.00 1.09 C ATOM 247 CD ARG A 14 -0.097 6.931 -6.191 1.00 1.35 C ATOM 248 NE ARG A 14 -1.053 7.910 -6.702 1.00 1.91 N ATOM 249 CZ ARG A 14 -1.017 8.406 -7.938 1.00 2.53 C ATOM 250 NH1 ARG A 14 -0.086 7.998 -8.793 1.00 2.74 N ATOM 251 NH2 ARG A 14 -1.912 9.308 -8.319 1.00 3.29 N ATOM 0 H ARG A 14 3.537 5.344 -2.924 1.00 0.85 H new ATOM 0 HA ARG A 14 2.356 6.438 -5.256 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.648 4.679 -4.765 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.425 5.354 -3.164 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.358 6.100 -4.666 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.396 7.465 -4.134 1.00 1.09 H new ATOM 0 HD2 ARG A 14 0.913 7.333 -6.276 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -0.135 6.033 -6.807 1.00 1.35 H new ATOM 0 HE ARG A 14 -1.791 8.233 -6.076 1.00 1.91 H new ATOM 0 HH11 ARG A 14 0.603 7.304 -8.504 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -0.060 8.379 -9.739 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -2.629 9.623 -7.665 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -1.883 9.687 -9.266 1.00 3.29 H new ATOM 265 N THR A 15 1.489 7.449 -2.257 1.00 0.64 N ATOM 266 CA THR A 15 1.317 8.657 -1.472 1.00 0.80 C ATOM 267 C THR A 15 1.134 8.335 0.007 1.00 0.76 C ATOM 268 O THR A 15 2.003 8.630 0.830 1.00 1.63 O ATOM 269 CB THR A 15 0.087 9.446 -1.959 1.00 1.58 C ATOM 270 OG1 THR A 15 -0.992 8.541 -2.249 1.00 2.32 O ATOM 271 CG2 THR A 15 0.404 10.279 -3.192 1.00 2.42 C ATOM 0 H THR A 15 1.022 6.629 -1.870 1.00 0.64 H new ATOM 0 HA THR A 15 2.219 9.256 -1.599 1.00 0.80 H new ATOM 0 HB THR A 15 -0.207 10.127 -1.161 1.00 1.58 H new ATOM 0 HG1 THR A 15 -1.771 9.049 -2.556 1.00 2.32 H new ATOM 0 HG21 THR A 15 -0.489 10.821 -3.505 1.00 2.42 H new ATOM 0 HG22 THR A 15 1.196 10.990 -2.957 1.00 2.42 H new ATOM 0 HG23 THR A 15 0.732 9.624 -3.999 1.00 2.42 H new ATOM 279 N VAL A 16 0.008 7.691 0.326 1.00 0.50 N ATOM 280 CA VAL A 16 -0.357 7.376 1.710 1.00 0.96 C ATOM 281 C VAL A 16 -1.268 6.148 1.757 1.00 0.62 C ATOM 282 O VAL A 16 -0.913 5.130 2.338 1.00 0.69 O ATOM 283 CB VAL A 16 -1.092 8.535 2.437 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.393 8.135 3.873 1.00 2.68 C ATOM 285 CG2 VAL A 16 -0.290 9.827 2.413 1.00 2.46 C ATOM 0 H VAL A 16 -0.673 7.375 -0.364 1.00 0.50 H new ATOM 0 HA VAL A 16 0.587 7.193 2.223 1.00 0.96 H new ATOM 0 HB VAL A 16 -2.024 8.720 1.903 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -1.909 8.952 4.378 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -2.026 7.248 3.878 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -0.460 7.918 4.393 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -0.844 10.609 2.933 1.00 2.46 H new ATOM 0 HG22 VAL A 16 0.668 9.670 2.909 1.00 2.46 H new ATOM 0 HG23 VAL A 16 -0.119 10.130 1.380 1.00 2.46 H new ATOM 295 N ILE A 17 -2.449 6.257 1.143 1.00 0.54 N ATOM 296 CA ILE A 17 -3.429 5.166 1.156 1.00 0.52 C ATOM 297 C ILE A 17 -2.902 3.928 0.435 1.00 0.50 C ATOM 298 O ILE A 17 -2.786 2.858 1.031 1.00 0.63 O ATOM 299 CB ILE A 17 -4.789 5.602 0.540 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.686 4.389 0.242 1.00 1.03 C ATOM 301 CG2 ILE A 17 -4.584 6.425 -0.725 1.00 1.26 C ATOM 302 CD1 ILE A 17 -6.071 3.578 1.461 1.00 0.96 C ATOM 0 H ILE A 17 -2.750 7.087 0.632 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.595 4.912 2.203 1.00 0.52 H new ATOM 0 HB ILE A 17 -5.291 6.225 1.280 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -6.595 4.737 -0.249 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -5.172 3.738 -0.464 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -5.553 6.715 -1.132 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -4.008 7.319 -0.488 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -4.044 5.831 -1.462 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.703 2.743 1.158 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -5.171 3.195 1.943 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -6.616 4.210 2.161 1.00 0.96 H new ATOM 314 N THR A 18 -2.544 4.091 -0.833 1.00 0.57 N ATOM 315 CA THR A 18 -2.089 2.980 -1.650 1.00 0.73 C ATOM 316 C THR A 18 -0.738 2.514 -1.148 1.00 0.85 C ATOM 317 O THR A 18 -0.307 1.387 -1.387 1.00 1.38 O ATOM 318 CB THR A 18 -1.970 3.413 -3.121 1.00 0.92 C ATOM 319 OG1 THR A 18 -3.122 4.185 -3.484 1.00 1.01 O ATOM 320 CG2 THR A 18 -1.855 2.211 -4.046 1.00 1.26 C ATOM 0 H THR A 18 -2.561 4.989 -1.317 1.00 0.57 H new ATOM 0 HA THR A 18 -2.811 2.166 -1.581 1.00 0.73 H new ATOM 0 HB THR A 18 -1.066 4.012 -3.228 1.00 0.92 H new ATOM 0 HG1 THR A 18 -3.047 4.463 -4.421 1.00 1.01 H new ATOM 0 HG21 THR A 18 -1.773 2.553 -5.078 1.00 1.26 H new ATOM 0 HG22 THR A 18 -0.969 1.633 -3.783 1.00 1.26 H new ATOM 0 HG23 THR A 18 -2.741 1.585 -3.941 1.00 1.26 H new ATOM 328 N SER A 19 -0.111 3.407 -0.412 1.00 0.55 N ATOM 329 CA SER A 19 1.234 3.232 0.043 1.00 0.65 C ATOM 330 C SER A 19 1.292 3.248 1.574 1.00 0.57 C ATOM 331 O SER A 19 2.021 4.038 2.180 1.00 0.68 O ATOM 332 CB SER A 19 2.049 4.364 -0.553 1.00 0.82 C ATOM 333 OG SER A 19 1.814 5.569 0.135 1.00 1.58 O ATOM 0 H SER A 19 -0.536 4.285 -0.114 1.00 0.55 H new ATOM 0 HA SER A 19 1.634 2.269 -0.273 1.00 0.65 H new ATOM 0 HB2 SER A 19 3.110 4.116 -0.509 1.00 0.82 H new ATOM 0 HB3 SER A 19 1.794 4.486 -1.606 1.00 0.82 H new ATOM 0 HG SER A 19 2.030 5.452 1.084 1.00 1.58 H new ATOM 339 N HIS A 20 0.500 2.391 2.199 1.00 0.50 N ATOM 340 CA HIS A 20 0.402 2.372 3.651 1.00 0.48 C ATOM 341 C HIS A 20 0.995 1.086 4.223 1.00 0.47 C ATOM 342 O HIS A 20 2.086 1.095 4.790 1.00 0.71 O ATOM 343 CB HIS A 20 -1.059 2.522 4.082 1.00 0.51 C ATOM 344 CG HIS A 20 -1.228 2.892 5.523 1.00 0.78 C ATOM 345 ND1 HIS A 20 -1.760 4.094 5.931 1.00 1.51 N ATOM 346 CD2 HIS A 20 -0.938 2.210 6.656 1.00 1.50 C ATOM 347 CE1 HIS A 20 -1.788 4.136 7.249 1.00 1.65 C ATOM 348 NE2 HIS A 20 -1.296 3.006 7.711 1.00 1.62 N ATOM 0 H HIS A 20 -0.083 1.701 1.726 1.00 0.50 H new ATOM 0 HA HIS A 20 0.975 3.212 4.043 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.535 3.283 3.463 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.582 1.584 3.893 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -0.505 1.222 6.716 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -2.153 4.958 7.847 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -1.197 2.762 8.697 1.00 1.62 H new ATOM 357 N ILE A 21 0.268 -0.015 4.085 1.00 0.43 N ATOM 358 CA ILE A 21 0.749 -1.303 4.559 1.00 0.57 C ATOM 359 C ILE A 21 1.607 -1.945 3.486 1.00 0.70 C ATOM 360 O ILE A 21 1.098 -2.393 2.462 1.00 1.77 O ATOM 361 CB ILE A 21 -0.411 -2.251 4.931 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.290 -1.616 6.012 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.131 -3.594 5.407 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.471 -2.471 6.419 1.00 2.22 C ATOM 0 H ILE A 21 -0.654 -0.041 3.650 1.00 0.43 H new ATOM 0 HA ILE A 21 1.337 -1.130 5.461 1.00 0.57 H new ATOM 0 HB ILE A 21 -1.020 -2.420 4.043 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -0.679 -1.414 6.892 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -1.656 -0.655 5.651 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.700 -4.251 5.665 1.00 1.22 H new ATOM 0 HG22 ILE A 21 0.721 -4.051 4.612 1.00 1.22 H new ATOM 0 HG23 ILE A 21 0.760 -3.442 6.284 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -3.046 -1.955 7.188 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -3.105 -2.652 5.551 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -2.113 -3.423 6.811 1.00 2.22 H new ATOM 376 N ASP A 22 2.910 -1.960 3.715 1.00 0.64 N ATOM 377 CA ASP A 22 3.853 -2.455 2.727 1.00 0.61 C ATOM 378 C ASP A 22 3.953 -3.967 2.742 1.00 0.59 C ATOM 379 O ASP A 22 3.752 -4.617 3.770 1.00 0.70 O ATOM 380 CB ASP A 22 5.244 -1.867 2.960 1.00 0.83 C ATOM 381 CG ASP A 22 5.801 -2.203 4.328 1.00 1.46 C ATOM 382 OD1 ASP A 22 5.308 -1.645 5.335 1.00 2.12 O ATOM 383 OD2 ASP A 22 6.725 -3.033 4.405 1.00 1.93 O ATOM 0 H ASP A 22 3.340 -1.633 4.581 1.00 0.64 H new ATOM 0 HA ASP A 22 3.475 -2.141 1.754 1.00 0.61 H new ATOM 0 HB2 ASP A 22 5.924 -2.240 2.194 1.00 0.83 H new ATOM 0 HB3 ASP A 22 5.199 -0.784 2.847 1.00 0.83 H new ATOM 388 N LYS A 23 4.258 -4.509 1.571 1.00 0.60 N ATOM 389 CA LYS A 23 4.525 -5.928 1.408 1.00 0.70 C ATOM 390 C LYS A 23 5.742 -6.368 2.220 1.00 0.74 C ATOM 391 O LYS A 23 5.801 -7.515 2.667 1.00 1.03 O ATOM 392 CB LYS A 23 4.729 -6.283 -0.078 1.00 0.89 C ATOM 393 CG LYS A 23 5.825 -5.489 -0.798 1.00 1.00 C ATOM 394 CD LYS A 23 5.322 -4.144 -1.318 1.00 1.32 C ATOM 395 CE LYS A 23 6.374 -3.417 -2.143 1.00 1.39 C ATOM 396 NZ LYS A 23 6.796 -4.200 -3.336 1.00 1.96 N ATOM 0 H LYS A 23 4.327 -3.974 0.706 1.00 0.60 H new ATOM 0 HA LYS A 23 3.653 -6.464 1.783 1.00 0.70 H new ATOM 0 HB2 LYS A 23 4.965 -7.345 -0.152 1.00 0.89 H new ATOM 0 HB3 LYS A 23 3.787 -6.129 -0.604 1.00 0.89 H new ATOM 0 HG2 LYS A 23 6.658 -5.323 -0.115 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.208 -6.078 -1.631 1.00 1.00 H new ATOM 0 HD2 LYS A 23 4.431 -4.302 -1.926 1.00 1.32 H new ATOM 0 HD3 LYS A 23 5.027 -3.518 -0.476 1.00 1.32 H new ATOM 0 HE2 LYS A 23 5.978 -2.454 -2.465 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.244 -3.212 -1.519 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 7.309 -3.580 -3.995 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 7.418 -4.978 -3.038 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 5.956 -4.590 -3.810 1.00 1.96 H new ATOM 410 N VAL A 24 6.701 -5.453 2.429 1.00 0.82 N ATOM 411 CA VAL A 24 7.947 -5.792 3.129 1.00 1.06 C ATOM 412 C VAL A 24 8.980 -4.665 3.026 1.00 1.27 C ATOM 413 O VAL A 24 9.680 -4.366 3.992 1.00 2.02 O ATOM 414 CB VAL A 24 8.578 -7.115 2.602 1.00 1.63 C ATOM 415 CG1 VAL A 24 8.955 -7.017 1.129 1.00 2.33 C ATOM 416 CG2 VAL A 24 9.784 -7.515 3.439 1.00 2.70 C ATOM 0 H VAL A 24 6.638 -4.481 2.126 1.00 0.82 H new ATOM 0 HA VAL A 24 7.673 -5.931 4.175 1.00 1.06 H new ATOM 0 HB VAL A 24 7.820 -7.892 2.696 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.391 -7.961 0.802 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.064 -6.805 0.539 1.00 2.33 H new ATOM 0 HG13 VAL A 24 9.680 -6.215 0.992 1.00 2.33 H new ATOM 0 HG21 VAL A 24 10.206 -8.442 3.050 1.00 2.70 H new ATOM 0 HG22 VAL A 24 10.536 -6.727 3.394 1.00 2.70 H new ATOM 0 HG23 VAL A 24 9.476 -7.663 4.474 1.00 2.70 H new ATOM 426 N LEU A 25 9.068 -4.040 1.858 1.00 1.55 N ATOM 427 CA LEU A 25 10.093 -3.032 1.609 1.00 2.24 C ATOM 428 C LEU A 25 9.814 -1.741 2.374 1.00 1.74 C ATOM 429 O LEU A 25 10.479 -1.435 3.363 1.00 1.88 O ATOM 430 CB LEU A 25 10.185 -2.725 0.111 1.00 3.36 C ATOM 431 CG LEU A 25 10.561 -3.906 -0.785 1.00 4.37 C ATOM 432 CD1 LEU A 25 10.458 -3.507 -2.248 1.00 4.95 C ATOM 433 CD2 LEU A 25 11.965 -4.398 -0.465 1.00 5.09 C ATOM 0 H LEU A 25 8.444 -4.212 1.070 1.00 1.55 H new ATOM 0 HA LEU A 25 11.041 -3.440 1.960 1.00 2.24 H new ATOM 0 HB2 LEU A 25 9.224 -2.332 -0.221 1.00 3.36 H new ATOM 0 HB3 LEU A 25 10.920 -1.933 -0.035 1.00 3.36 H new ATOM 0 HG LEU A 25 9.863 -4.721 -0.594 1.00 4.37 H new ATOM 0 HD11 LEU A 25 10.728 -4.356 -2.876 1.00 4.95 H new ATOM 0 HD12 LEU A 25 9.436 -3.201 -2.471 1.00 4.95 H new ATOM 0 HD13 LEU A 25 11.136 -2.677 -2.448 1.00 4.95 H new ATOM 0 HD21 LEU A 25 12.213 -5.238 -1.114 1.00 5.09 H new ATOM 0 HD22 LEU A 25 12.679 -3.591 -0.628 1.00 5.09 H new ATOM 0 HD23 LEU A 25 12.010 -4.718 0.576 1.00 5.09 H new ATOM 445 N ARG A 26 8.822 -1.001 1.907 1.00 1.41 N ATOM 446 CA ARG A 26 8.507 0.320 2.435 1.00 1.51 C ATOM 447 C ARG A 26 7.182 0.760 1.840 1.00 1.64 C ATOM 448 O ARG A 26 6.773 0.207 0.822 1.00 2.00 O ATOM 449 CB ARG A 26 9.611 1.330 2.061 1.00 1.83 C ATOM 450 CG ARG A 26 9.511 1.895 0.638 1.00 1.85 C ATOM 451 CD ARG A 26 9.429 0.800 -0.417 1.00 1.63 C ATOM 452 NE ARG A 26 9.397 1.326 -1.775 1.00 1.93 N ATOM 453 CZ ARG A 26 8.329 1.251 -2.568 1.00 2.37 C ATOM 454 NH1 ARG A 26 7.152 0.870 -2.078 1.00 2.64 N ATOM 455 NH2 ARG A 26 8.424 1.607 -3.840 1.00 2.82 N ATOM 0 H ARG A 26 8.209 -1.299 1.148 1.00 1.41 H new ATOM 0 HA ARG A 26 8.443 0.278 3.522 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.581 2.158 2.769 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.581 0.846 2.178 1.00 1.83 H new ATOM 0 HG2 ARG A 26 8.630 2.533 0.564 1.00 1.85 H new ATOM 0 HG3 ARG A 26 10.378 2.524 0.438 1.00 1.85 H new ATOM 0 HD2 ARG A 26 10.285 0.134 -0.310 1.00 1.63 H new ATOM 0 HD3 ARG A 26 8.535 0.201 -0.243 1.00 1.63 H new ATOM 0 HE ARG A 26 10.237 1.776 -2.138 1.00 1.93 H new ATOM 0 HH11 ARG A 26 7.063 0.633 -1.090 1.00 2.64 H new ATOM 0 HH12 ARG A 26 6.338 0.815 -2.691 1.00 2.64 H new ATOM 0 HH21 ARG A 26 9.314 1.938 -4.212 1.00 2.82 H new ATOM 0 HH22 ARG A 26 7.607 1.550 -4.448 1.00 2.82 H new ATOM 469 N PRO A 27 6.482 1.719 2.452 1.00 1.82 N ATOM 470 CA PRO A 27 5.278 2.274 1.876 1.00 2.18 C ATOM 471 C PRO A 27 5.545 3.534 1.039 1.00 2.21 C ATOM 472 O PRO A 27 5.835 3.437 -0.154 1.00 2.91 O ATOM 473 CB PRO A 27 4.418 2.579 3.107 1.00 2.63 C ATOM 474 CG PRO A 27 5.357 2.616 4.281 1.00 2.44 C ATOM 475 CD PRO A 27 6.746 2.300 3.769 1.00 2.12 C ATOM 0 HA PRO A 27 4.800 1.593 1.172 1.00 2.18 H new ATOM 0 HB2 PRO A 27 3.901 3.532 2.993 1.00 2.63 H new ATOM 0 HB3 PRO A 27 3.653 1.815 3.245 1.00 2.63 H new ATOM 0 HG2 PRO A 27 5.338 3.597 4.755 1.00 2.44 H new ATOM 0 HG3 PRO A 27 5.054 1.891 5.036 1.00 2.44 H new ATOM 0 HD2 PRO A 27 7.365 3.195 3.700 1.00 2.12 H new ATOM 0 HD3 PRO A 27 7.268 1.601 4.422 1.00 2.12 H new ATOM 483 N GLN A 28 5.501 4.703 1.687 1.00 1.96 N ATOM 484 CA GLN A 28 5.662 5.998 1.014 1.00 2.29 C ATOM 485 C GLN A 28 5.280 7.111 1.981 1.00 3.32 C ATOM 486 O GLN A 28 5.906 8.172 2.014 1.00 3.84 O ATOM 487 CB GLN A 28 4.788 6.077 -0.246 1.00 2.02 C ATOM 488 CG GLN A 28 4.944 7.352 -1.063 1.00 1.77 C ATOM 489 CD GLN A 28 6.381 7.622 -1.468 1.00 2.47 C ATOM 490 OE1 GLN A 28 6.844 7.144 -2.502 1.00 3.10 O ATOM 491 NE2 GLN A 28 7.088 8.401 -0.669 1.00 3.03 N ATOM 0 H GLN A 28 5.353 4.779 2.693 1.00 1.96 H new ATOM 0 HA GLN A 28 6.702 6.110 0.709 1.00 2.29 H new ATOM 0 HB2 GLN A 28 5.021 5.225 -0.884 1.00 2.02 H new ATOM 0 HB3 GLN A 28 3.743 5.979 0.049 1.00 2.02 H new ATOM 0 HG2 GLN A 28 4.327 7.281 -1.959 1.00 1.77 H new ATOM 0 HG3 GLN A 28 4.570 8.196 -0.484 1.00 1.77 H new ATOM 0 HE21 GLN A 28 6.666 8.778 0.180 1.00 3.03 H new ATOM 0 HE22 GLN A 28 8.055 8.626 -0.901 1.00 3.03 H new ATOM 500 N GLY A 29 4.254 6.849 2.779 1.00 3.92 N ATOM 501 CA GLY A 29 3.823 7.805 3.774 1.00 5.14 C ATOM 502 C GLY A 29 3.931 7.237 5.171 1.00 5.87 C ATOM 503 O GLY A 29 4.805 6.373 5.397 1.00 6.29 O ATOM 504 OXT GLY A 29 3.136 7.637 6.048 1.00 6.29 O ATOM 0 H GLY A 29 3.711 5.986 2.753 1.00 3.92 H new ATOM 0 HA2 GLY A 29 4.429 8.708 3.699 1.00 5.14 H new ATOM 0 HA3 GLY A 29 2.791 8.096 3.577 1.00 5.14 H new TER 508 GLY A 29