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+ -177:sc= 0.0433 (180deg=-0.0249) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.197 K(o=-0.2,f=-3!) USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= 0.0176 (180deg=0.00236) USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0747) USER MOD Single : A 12 LYS NZ :NH3+ 169:sc=-0.00543 (180deg=-0.132) USER MOD Single : A 15 THR OG1 : rot 180:sc=-0.00176 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0281 USER MOD Single : A 19 SER OG : rot -54:sc= -0.364 USER MOD Single : A 20 HIS : no HD1:sc= -0.145 X(o=-0.14,f=0.024) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0.393 X(o=0.39,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.369 -1.067 5.300 1.00 3.61 N ATOM 2 CA ARG A 1 -7.721 -1.674 5.328 1.00 3.31 C ATOM 3 C ARG A 1 -8.718 -0.755 4.643 1.00 2.57 C ATOM 4 O ARG A 1 -8.883 0.393 5.052 1.00 3.03 O ATOM 5 CB ARG A 1 -8.177 -1.908 6.768 1.00 4.11 C ATOM 6 CG ARG A 1 -7.188 -2.681 7.618 1.00 4.75 C ATOM 7 CD ARG A 1 -7.635 -2.727 9.069 1.00 5.42 C ATOM 8 NE ARG A 1 -7.799 -1.385 9.630 1.00 5.64 N ATOM 9 CZ ARG A 1 -7.774 -1.114 10.934 1.00 6.43 C ATOM 10 NH1 ARG A 1 -7.605 -2.092 11.815 1.00 7.05 N ATOM 11 NH2 ARG A 1 -7.925 0.136 11.352 1.00 6.88 N ATOM 0 H1 ARG A 1 -5.684 -1.724 5.725 1.00 3.61 H new ATOM 0 H2 ARG A 1 -6.096 -0.872 4.316 1.00 3.61 H new ATOM 0 H3 ARG A 1 -6.376 -0.178 5.840 1.00 3.61 H new ATOM 0 HA ARG A 1 -7.674 -2.629 4.804 1.00 3.31 H new ATOM 0 HB2 ARG A 1 -8.366 -0.943 7.238 1.00 4.11 H new ATOM 0 HB3 ARG A 1 -9.125 -2.446 6.754 1.00 4.11 H new ATOM 0 HG2 ARG A 1 -7.087 -3.696 7.233 1.00 4.75 H new ATOM 0 HG3 ARG A 1 -6.205 -2.216 7.551 1.00 4.75 H new ATOM 0 HD2 ARG A 1 -8.578 -3.269 9.142 1.00 5.42 H new ATOM 0 HD3 ARG A 1 -6.903 -3.280 9.658 1.00 5.42 H new ATOM 0 HE ARG A 1 -7.941 -0.610 8.983 1.00 5.64 H new ATOM 0 HH11 ARG A 1 -7.494 -3.054 11.494 1.00 7.05 H new ATOM 0 HH12 ARG A 1 -7.586 -1.882 12.813 1.00 7.05 H new ATOM 0 HH21 ARG A 1 -8.060 0.887 10.675 1.00 6.88 H new ATOM 0 HH22 ARG A 1 -7.906 0.346 12.350 1.00 6.88 H new ATOM 27 N LYS A 2 -9.372 -1.268 3.609 1.00 2.07 N ATOM 28 CA LYS A 2 -10.372 -0.520 2.851 1.00 1.95 C ATOM 29 C LYS A 2 -10.885 -1.370 1.704 1.00 1.65 C ATOM 30 O LYS A 2 -12.086 -1.467 1.463 1.00 1.89 O ATOM 31 CB LYS A 2 -9.793 0.773 2.260 1.00 2.32 C ATOM 32 CG LYS A 2 -10.366 2.048 2.865 1.00 2.94 C ATOM 33 CD LYS A 2 -10.149 3.243 1.949 1.00 3.78 C ATOM 34 CE LYS A 2 -11.000 3.144 0.689 1.00 4.77 C ATOM 35 NZ LYS A 2 -10.696 4.228 -0.279 1.00 5.53 N ATOM 0 H LYS A 2 -9.225 -2.218 3.269 1.00 2.07 H new ATOM 0 HA LYS A 2 -11.175 -0.265 3.542 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -8.712 0.771 2.401 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -9.974 0.781 1.185 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -11.432 1.918 3.049 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -9.896 2.237 3.830 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -10.394 4.161 2.483 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -9.096 3.305 1.674 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -10.832 2.177 0.214 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -12.055 3.187 0.961 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -11.298 4.121 -1.120 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -10.881 5.151 0.164 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -9.696 4.173 -0.560 1.00 5.53 H new ATOM 49 N CYS A 3 -9.952 -1.998 1.012 1.00 1.55 N ATOM 50 CA CYS A 3 -10.248 -2.682 -0.232 1.00 1.38 C ATOM 51 C CYS A 3 -9.524 -4.021 -0.312 1.00 1.24 C ATOM 52 O CYS A 3 -10.113 -5.072 -0.044 1.00 2.20 O ATOM 53 CB CYS A 3 -9.835 -1.771 -1.388 1.00 1.52 C ATOM 54 SG CYS A 3 -8.439 -0.675 -0.949 1.00 1.84 S ATOM 0 H CYS A 3 -8.973 -2.048 1.295 1.00 1.55 H new ATOM 0 HA CYS A 3 -11.316 -2.895 -0.287 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -9.557 -2.382 -2.247 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -10.688 -1.164 -1.691 1.00 1.52 H new ATOM 59 N ASN A 4 -8.241 -3.978 -0.652 1.00 0.70 N ATOM 60 CA ASN A 4 -7.442 -5.185 -0.819 1.00 0.87 C ATOM 61 C ASN A 4 -5.973 -4.829 -0.998 1.00 0.68 C ATOM 62 O ASN A 4 -5.577 -3.681 -0.780 1.00 1.02 O ATOM 63 CB ASN A 4 -7.932 -6.004 -2.027 1.00 1.25 C ATOM 64 CG ASN A 4 -7.787 -5.267 -3.353 1.00 2.18 C ATOM 65 OD1 ASN A 4 -7.860 -4.040 -3.416 1.00 2.90 O ATOM 66 ND2 ASN A 4 -7.587 -6.015 -4.424 1.00 2.72 N ATOM 0 H ASN A 4 -7.729 -3.112 -0.819 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.554 -5.790 0.080 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.372 -6.938 -2.075 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -8.979 -6.267 -1.878 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -7.488 -5.578 -5.340 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -7.532 -7.030 -4.334 1.00 2.72 H new ATOM 73 N PHE A 5 -5.171 -5.817 -1.372 1.00 0.48 N ATOM 74 CA PHE A 5 -3.759 -5.599 -1.657 1.00 0.38 C ATOM 75 C PHE A 5 -3.584 -4.601 -2.799 1.00 0.34 C ATOM 76 O PHE A 5 -4.475 -4.456 -3.642 1.00 0.42 O ATOM 77 CB PHE A 5 -3.069 -6.928 -1.991 1.00 0.52 C ATOM 78 CG PHE A 5 -3.857 -7.824 -2.917 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.951 -7.544 -4.272 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.499 -8.948 -2.425 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.671 -8.368 -5.115 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.220 -9.776 -3.264 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.305 -9.486 -4.611 1.00 1.62 C ATOM 0 H PHE A 5 -5.477 -6.783 -1.486 1.00 0.48 H new ATOM 0 HA PHE A 5 -3.291 -5.180 -0.766 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -2.101 -6.717 -2.446 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.874 -7.466 -1.063 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -3.456 -6.672 -4.673 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.435 -9.180 -1.372 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.738 -8.138 -6.168 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -5.716 -10.649 -2.866 1.00 1.54 H new ATOM 0 HZ PHE A 5 -5.866 -10.132 -5.269 1.00 1.62 H new ATOM 93 N LEU A 6 -2.436 -3.922 -2.821 1.00 0.36 N ATOM 94 CA LEU A 6 -2.156 -2.900 -3.822 1.00 0.46 C ATOM 95 C LEU A 6 -3.287 -1.873 -3.846 1.00 0.51 C ATOM 96 O LEU A 6 -3.863 -1.586 -4.899 1.00 0.70 O ATOM 97 CB LEU A 6 -1.970 -3.538 -5.213 1.00 0.50 C ATOM 98 CG LEU A 6 -0.709 -4.406 -5.414 1.00 0.54 C ATOM 99 CD1 LEU A 6 0.549 -3.615 -5.121 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.737 -5.658 -4.550 1.00 0.60 C ATOM 0 H LEU A 6 -1.682 -4.066 -2.150 1.00 0.36 H new ATOM 0 HA LEU A 6 -1.228 -2.394 -3.557 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.844 -4.154 -5.425 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.955 -2.739 -5.955 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.704 -4.713 -6.460 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.422 -4.251 -5.271 1.00 0.65 H new ATOM 0 HD12 LEU A 6 0.605 -2.758 -5.793 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.527 -3.266 -4.089 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.169 -6.240 -4.723 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.791 -5.374 -3.499 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.609 -6.259 -4.808 1.00 0.60 H new ATOM 112 N CYS A 7 -3.599 -1.322 -2.676 1.00 0.44 N ATOM 113 CA CYS A 7 -4.747 -0.434 -2.526 1.00 0.51 C ATOM 114 C CYS A 7 -4.722 0.242 -1.152 1.00 0.51 C ATOM 115 O CYS A 7 -4.826 1.467 -1.058 1.00 0.75 O ATOM 116 CB CYS A 7 -6.050 -1.224 -2.721 1.00 0.54 C ATOM 117 SG CYS A 7 -7.565 -0.210 -2.717 1.00 1.35 S ATOM 0 H CYS A 7 -3.071 -1.476 -1.817 1.00 0.44 H new ATOM 0 HA CYS A 7 -4.696 0.344 -3.288 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.993 -1.764 -3.666 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -6.127 -1.971 -1.931 1.00 0.54 H new ATOM 122 N LYS A 8 -4.593 -0.568 -0.098 1.00 0.44 N ATOM 123 CA LYS A 8 -4.408 -0.065 1.264 1.00 0.43 C ATOM 124 C LYS A 8 -4.002 -1.223 2.174 1.00 0.55 C ATOM 125 O LYS A 8 -4.363 -1.273 3.355 1.00 1.05 O ATOM 126 CB LYS A 8 -5.681 0.610 1.799 1.00 0.47 C ATOM 127 CG LYS A 8 -5.436 1.451 3.049 1.00 0.60 C ATOM 128 CD LYS A 8 -6.720 2.050 3.599 1.00 0.84 C ATOM 129 CE LYS A 8 -6.451 2.907 4.827 1.00 1.55 C ATOM 130 NZ LYS A 8 -7.704 3.401 5.452 1.00 2.26 N ATOM 0 H LYS A 8 -4.614 -1.586 -0.165 1.00 0.44 H new ATOM 0 HA LYS A 8 -3.622 0.690 1.249 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -6.103 1.244 1.019 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -6.423 -0.156 2.024 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.968 0.832 3.815 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.735 2.252 2.814 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -7.200 2.655 2.830 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -7.415 1.251 3.856 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -5.887 2.326 5.557 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -5.828 3.756 4.546 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -7.502 3.741 6.414 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -8.092 4.181 4.883 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -8.398 2.627 5.497 1.00 2.26 H new ATOM 144 N LEU A 9 -3.262 -2.164 1.600 1.00 0.36 N ATOM 145 CA LEU A 9 -2.804 -3.355 2.311 1.00 0.54 C ATOM 146 C LEU A 9 -1.371 -3.681 1.895 1.00 0.71 C ATOM 147 O LEU A 9 -0.418 -3.149 2.459 1.00 1.52 O ATOM 148 CB LEU A 9 -3.712 -4.573 2.046 1.00 0.55 C ATOM 149 CG LEU A 9 -4.982 -4.685 2.904 1.00 0.77 C ATOM 150 CD1 LEU A 9 -6.060 -3.719 2.439 1.00 1.04 C ATOM 151 CD2 LEU A 9 -5.506 -6.111 2.880 1.00 1.17 C ATOM 0 H LEU A 9 -2.961 -2.124 0.626 1.00 0.36 H new ATOM 0 HA LEU A 9 -2.845 -3.139 3.379 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -4.010 -4.554 0.998 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -3.121 -5.477 2.193 1.00 0.55 H new ATOM 0 HG LEU A 9 -4.718 -4.417 3.927 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -6.942 -3.828 3.070 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -5.687 -2.697 2.509 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -6.324 -3.939 1.405 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -6.406 -6.178 3.491 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.742 -6.395 1.854 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -4.746 -6.784 3.277 1.00 1.17 H new ATOM 163 N LYS A 10 -1.219 -4.544 0.896 1.00 0.46 N ATOM 164 CA LYS A 10 0.095 -4.826 0.335 1.00 0.57 C ATOM 165 C LYS A 10 0.362 -3.843 -0.796 1.00 0.77 C ATOM 166 O LYS A 10 0.102 -4.129 -1.959 1.00 1.83 O ATOM 167 CB LYS A 10 0.179 -6.269 -0.166 1.00 0.67 C ATOM 168 CG LYS A 10 1.605 -6.764 -0.355 1.00 1.07 C ATOM 169 CD LYS A 10 1.639 -8.243 -0.698 1.00 1.20 C ATOM 170 CE LYS A 10 1.130 -8.511 -2.106 1.00 1.11 C ATOM 171 NZ LYS A 10 2.095 -8.050 -3.137 1.00 1.42 N ATOM 0 H LYS A 10 -1.986 -5.057 0.461 1.00 0.46 H new ATOM 0 HA LYS A 10 0.854 -4.709 1.109 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.333 -6.921 0.542 1.00 0.67 H new ATOM 0 HB3 LYS A 10 -0.353 -6.348 -1.114 1.00 0.67 H new ATOM 0 HG2 LYS A 10 2.087 -6.194 -1.149 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.177 -6.587 0.556 1.00 1.07 H new ATOM 0 HD2 LYS A 10 2.660 -8.614 -0.604 1.00 1.20 H new ATOM 0 HD3 LYS A 10 1.032 -8.796 0.019 1.00 1.20 H new ATOM 0 HE2 LYS A 10 0.948 -9.578 -2.230 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.175 -8.006 -2.250 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 1.807 -8.412 -4.069 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 2.110 -7.010 -3.159 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 3.045 -8.405 -2.907 1.00 1.42 H new ATOM 185 N GLU A 11 0.867 -2.688 -0.415 1.00 0.65 N ATOM 186 CA GLU A 11 0.964 -1.514 -1.281 1.00 0.62 C ATOM 187 C GLU A 11 1.989 -1.666 -2.397 1.00 0.73 C ATOM 188 O GLU A 11 2.538 -2.744 -2.632 1.00 1.08 O ATOM 189 CB GLU A 11 1.323 -0.303 -0.427 1.00 1.17 C ATOM 190 CG GLU A 11 0.541 -0.233 0.871 1.00 2.19 C ATOM 191 CD GLU A 11 -0.952 -0.066 0.676 1.00 3.07 C ATOM 192 OE1 GLU A 11 -1.561 -0.829 -0.112 1.00 3.65 O ATOM 193 OE2 GLU A 11 -1.520 0.826 1.334 1.00 3.61 O ATOM 0 H GLU A 11 1.231 -2.528 0.524 1.00 0.65 H new ATOM 0 HA GLU A 11 -0.005 -1.389 -1.764 1.00 0.62 H new ATOM 0 HB2 GLU A 11 2.389 -0.330 -0.200 1.00 1.17 H new ATOM 0 HB3 GLU A 11 1.142 0.605 -1.002 1.00 1.17 H new ATOM 0 HG2 GLU A 11 0.724 -1.142 1.444 1.00 2.19 H new ATOM 0 HG3 GLU A 11 0.916 0.600 1.466 1.00 2.19 H new ATOM 200 N LYS A 12 2.234 -0.552 -3.080 1.00 0.81 N ATOM 201 CA LYS A 12 3.083 -0.530 -4.259 1.00 1.17 C ATOM 202 C LYS A 12 3.994 0.703 -4.256 1.00 1.32 C ATOM 203 O LYS A 12 5.169 0.615 -3.912 1.00 2.11 O ATOM 204 CB LYS A 12 2.214 -0.583 -5.534 1.00 1.38 C ATOM 205 CG LYS A 12 0.723 -0.276 -5.311 1.00 1.40 C ATOM 206 CD LYS A 12 0.405 1.213 -5.221 1.00 1.23 C ATOM 207 CE LYS A 12 0.595 1.913 -6.559 1.00 1.45 C ATOM 208 NZ LYS A 12 -0.417 1.492 -7.561 1.00 1.86 N ATOM 0 H LYS A 12 1.848 0.358 -2.829 1.00 0.81 H new ATOM 0 HA LYS A 12 3.727 -1.409 -4.244 1.00 1.17 H new ATOM 0 HB2 LYS A 12 2.613 0.127 -6.258 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.304 -1.575 -5.977 1.00 1.38 H new ATOM 0 HG2 LYS A 12 0.146 -0.712 -6.127 1.00 1.40 H new ATOM 0 HG3 LYS A 12 0.395 -0.764 -4.393 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -0.623 1.345 -4.884 1.00 1.23 H new ATOM 0 HD3 LYS A 12 1.048 1.677 -4.473 1.00 1.23 H new ATOM 0 HE2 LYS A 12 0.534 2.992 -6.415 1.00 1.45 H new ATOM 0 HE3 LYS A 12 1.593 1.698 -6.941 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -0.369 2.121 -8.388 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -0.225 0.514 -7.858 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -1.366 1.546 -7.139 1.00 1.86 H new ATOM 222 N LEU A 13 3.441 1.839 -4.654 1.00 1.21 N ATOM 223 CA LEU A 13 4.119 3.126 -4.561 1.00 1.25 C ATOM 224 C LEU A 13 3.104 4.236 -4.823 1.00 1.08 C ATOM 225 O LEU A 13 2.463 4.263 -5.869 1.00 1.49 O ATOM 226 CB LEU A 13 5.369 3.214 -5.497 1.00 1.56 C ATOM 227 CG LEU A 13 5.197 3.233 -7.039 1.00 1.95 C ATOM 228 CD1 LEU A 13 4.207 2.192 -7.531 1.00 2.30 C ATOM 229 CD2 LEU A 13 4.828 4.623 -7.541 1.00 2.53 C ATOM 0 H LEU A 13 2.504 1.896 -5.053 1.00 1.21 H new ATOM 0 HA LEU A 13 4.518 3.246 -3.554 1.00 1.25 H new ATOM 0 HB2 LEU A 13 5.914 4.117 -5.223 1.00 1.56 H new ATOM 0 HB3 LEU A 13 6.012 2.368 -5.255 1.00 1.56 H new ATOM 0 HG LEU A 13 6.167 2.967 -7.460 1.00 1.95 H new ATOM 0 HD11 LEU A 13 4.126 2.251 -8.616 1.00 2.30 H new ATOM 0 HD12 LEU A 13 4.552 1.198 -7.246 1.00 2.30 H new ATOM 0 HD13 LEU A 13 3.231 2.379 -7.084 1.00 2.30 H new ATOM 0 HD21 LEU A 13 4.715 4.600 -8.625 1.00 2.53 H new ATOM 0 HD22 LEU A 13 3.889 4.937 -7.085 1.00 2.53 H new ATOM 0 HD23 LEU A 13 5.615 5.328 -7.273 1.00 2.53 H new ATOM 241 N ARG A 14 2.889 5.107 -3.843 1.00 0.85 N ATOM 242 CA ARG A 14 1.920 6.178 -4.017 1.00 0.78 C ATOM 243 C ARG A 14 2.157 7.320 -3.027 1.00 0.70 C ATOM 244 O ARG A 14 2.966 8.204 -3.295 1.00 1.17 O ATOM 245 CB ARG A 14 0.490 5.629 -3.905 1.00 0.82 C ATOM 246 CG ARG A 14 -0.573 6.498 -4.572 1.00 1.09 C ATOM 247 CD ARG A 14 -0.236 6.800 -6.026 1.00 1.35 C ATOM 248 NE ARG A 14 0.707 7.910 -6.144 1.00 1.91 N ATOM 249 CZ ARG A 14 1.753 7.930 -6.967 1.00 2.53 C ATOM 250 NH1 ARG A 14 2.014 6.895 -7.755 1.00 2.74 N ATOM 251 NH2 ARG A 14 2.545 8.993 -6.989 1.00 3.29 N ATOM 0 H ARG A 14 3.362 5.093 -2.939 1.00 0.85 H new ATOM 0 HA ARG A 14 2.051 6.591 -5.017 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.460 4.634 -4.349 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.239 5.515 -2.850 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.538 5.993 -4.521 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.674 7.434 -4.022 1.00 1.09 H new ATOM 0 HD2 ARG A 14 0.188 5.911 -6.493 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -1.150 7.040 -6.569 1.00 1.35 H new ATOM 0 HE ARG A 14 0.553 8.728 -5.554 1.00 1.91 H new ATOM 0 HH11 ARG A 14 1.410 6.073 -7.734 1.00 2.74 H new ATOM 0 HH12 ARG A 14 2.818 6.921 -8.382 1.00 2.74 H new ATOM 0 HH21 ARG A 14 2.350 9.787 -6.378 1.00 3.29 H new ATOM 0 HH22 ARG A 14 3.349 9.017 -7.616 1.00 3.29 H new ATOM 265 N THR A 15 1.483 7.300 -1.876 1.00 0.64 N ATOM 266 CA THR A 15 1.603 8.409 -0.932 1.00 0.80 C ATOM 267 C THR A 15 1.329 7.999 0.520 1.00 0.76 C ATOM 268 O THR A 15 2.271 7.852 1.299 1.00 1.63 O ATOM 269 CB THR A 15 0.714 9.607 -1.352 1.00 1.58 C ATOM 270 OG1 THR A 15 0.711 10.616 -0.336 1.00 2.32 O ATOM 271 CG2 THR A 15 -0.716 9.190 -1.664 1.00 2.42 C ATOM 0 H THR A 15 0.862 6.546 -1.580 1.00 0.64 H new ATOM 0 HA THR A 15 2.645 8.725 -0.969 1.00 0.80 H new ATOM 0 HB THR A 15 1.148 10.011 -2.267 1.00 1.58 H new ATOM 0 HG1 THR A 15 0.146 11.365 -0.620 1.00 2.32 H new ATOM 0 HG21 THR A 15 -1.296 10.067 -1.953 1.00 2.42 H new ATOM 0 HG22 THR A 15 -0.715 8.470 -2.482 1.00 2.42 H new ATOM 0 HG23 THR A 15 -1.163 8.734 -0.781 1.00 2.42 H new ATOM 279 N VAL A 16 0.065 7.798 0.894 1.00 0.50 N ATOM 280 CA VAL A 16 -0.268 7.473 2.278 1.00 0.96 C ATOM 281 C VAL A 16 -1.337 6.391 2.366 1.00 0.62 C ATOM 282 O VAL A 16 -1.122 5.360 2.991 1.00 0.69 O ATOM 283 CB VAL A 16 -0.744 8.709 3.077 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.197 8.292 4.469 1.00 2.68 C ATOM 285 CG2 VAL A 16 0.350 9.764 3.169 1.00 2.46 C ATOM 0 H VAL A 16 -0.736 7.854 0.265 1.00 0.50 H new ATOM 0 HA VAL A 16 0.657 7.104 2.720 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.588 9.149 2.546 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -1.530 9.171 5.022 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -2.020 7.582 4.386 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -0.366 7.824 4.997 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -0.016 10.619 3.736 1.00 2.46 H new ATOM 0 HG22 VAL A 16 1.221 9.342 3.670 1.00 2.46 H new ATOM 0 HG23 VAL A 16 0.630 10.087 2.166 1.00 2.46 H new ATOM 295 N ILE A 17 -2.494 6.628 1.754 1.00 0.54 N ATOM 296 CA ILE A 17 -3.583 5.661 1.826 1.00 0.52 C ATOM 297 C ILE A 17 -3.209 4.382 1.069 1.00 0.50 C ATOM 298 O ILE A 17 -3.372 3.286 1.590 1.00 0.63 O ATOM 299 CB ILE A 17 -4.932 6.272 1.326 1.00 0.87 C ATOM 300 CG1 ILE A 17 -6.137 5.359 1.632 1.00 1.03 C ATOM 301 CG2 ILE A 17 -4.883 6.610 -0.156 1.00 1.26 C ATOM 302 CD1 ILE A 17 -6.280 4.144 0.736 1.00 0.96 C ATOM 0 H ILE A 17 -2.699 7.467 1.211 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.738 5.395 2.872 1.00 0.52 H new ATOM 0 HB ILE A 17 -5.071 7.199 1.882 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -6.060 5.020 2.665 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -7.048 5.953 1.558 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -5.839 7.032 -0.465 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -4.090 7.336 -0.338 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -4.684 5.705 -0.729 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -7.157 3.571 1.037 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -6.394 4.467 -0.299 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -5.391 3.519 0.825 1.00 0.96 H new ATOM 314 N THR A 18 -2.673 4.530 -0.140 1.00 0.57 N ATOM 315 CA THR A 18 -2.224 3.395 -0.922 1.00 0.73 C ATOM 316 C THR A 18 -0.739 3.131 -0.665 1.00 0.85 C ATOM 317 O THR A 18 -0.113 2.277 -1.291 1.00 1.38 O ATOM 318 CB THR A 18 -2.470 3.665 -2.411 1.00 0.92 C ATOM 319 OG1 THR A 18 -3.767 4.261 -2.576 1.00 1.01 O ATOM 320 CG2 THR A 18 -2.408 2.388 -3.220 1.00 1.26 C ATOM 0 H THR A 18 -2.541 5.433 -0.596 1.00 0.57 H new ATOM 0 HA THR A 18 -2.787 2.510 -0.625 1.00 0.73 H new ATOM 0 HB THR A 18 -1.691 4.338 -2.769 1.00 0.92 H new ATOM 0 HG1 THR A 18 -3.928 4.437 -3.527 1.00 1.01 H new ATOM 0 HG21 THR A 18 -2.587 2.614 -4.271 1.00 1.26 H new ATOM 0 HG22 THR A 18 -1.423 1.934 -3.109 1.00 1.26 H new ATOM 0 HG23 THR A 18 -3.170 1.694 -2.864 1.00 1.26 H new ATOM 328 N SER A 19 -0.174 3.931 0.221 1.00 0.55 N ATOM 329 CA SER A 19 1.150 3.682 0.762 1.00 0.65 C ATOM 330 C SER A 19 1.049 3.465 2.276 1.00 0.57 C ATOM 331 O SER A 19 1.798 4.049 3.061 1.00 0.68 O ATOM 332 CB SER A 19 2.051 4.874 0.429 1.00 0.82 C ATOM 333 OG SER A 19 3.281 4.835 1.126 1.00 1.58 O ATOM 0 H SER A 19 -0.620 4.772 0.586 1.00 0.55 H new ATOM 0 HA SER A 19 1.582 2.784 0.321 1.00 0.65 H new ATOM 0 HB2 SER A 19 2.245 4.890 -0.643 1.00 0.82 H new ATOM 0 HB3 SER A 19 1.529 5.799 0.672 1.00 0.82 H new ATOM 0 HG SER A 19 3.110 4.743 2.087 1.00 1.58 H new ATOM 339 N HIS A 20 0.104 2.632 2.689 1.00 0.50 N ATOM 340 CA HIS A 20 -0.196 2.481 4.102 1.00 0.48 C ATOM 341 C HIS A 20 0.636 1.383 4.763 1.00 0.47 C ATOM 342 O HIS A 20 1.414 1.658 5.676 1.00 0.71 O ATOM 343 CB HIS A 20 -1.686 2.204 4.295 1.00 0.51 C ATOM 344 CG HIS A 20 -2.269 2.941 5.458 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.813 2.316 6.557 1.00 1.51 N ATOM 346 CD2 HIS A 20 -2.393 4.270 5.685 1.00 1.50 C ATOM 347 CE1 HIS A 20 -3.246 3.228 7.409 1.00 1.65 C ATOM 348 NE2 HIS A 20 -3.002 4.422 6.903 1.00 1.62 N ATOM 0 H HIS A 20 -0.464 2.055 2.069 1.00 0.50 H new ATOM 0 HA HIS A 20 0.068 3.419 4.590 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -2.223 2.483 3.388 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.836 1.134 4.437 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -2.071 5.064 5.027 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.720 3.030 8.359 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -3.229 5.312 7.346 1.00 1.62 H new ATOM 357 N ILE A 21 0.472 0.142 4.321 1.00 0.43 N ATOM 358 CA ILE A 21 1.147 -0.982 4.973 1.00 0.57 C ATOM 359 C ILE A 21 2.337 -1.473 4.151 1.00 0.70 C ATOM 360 O ILE A 21 3.486 -1.346 4.582 1.00 1.77 O ATOM 361 CB ILE A 21 0.176 -2.160 5.216 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.033 -1.702 6.037 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.889 -3.309 5.919 1.00 1.22 C ATOM 364 CD1 ILE A 21 -0.676 -1.166 7.408 1.00 2.22 C ATOM 0 H ILE A 21 -0.113 -0.113 3.526 1.00 0.43 H new ATOM 0 HA ILE A 21 1.507 -0.615 5.934 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.177 -2.514 4.248 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -1.565 -0.929 5.482 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -1.720 -2.540 6.153 1.00 1.53 H new ATOM 0 HG21 ILE A 21 0.188 -4.128 6.081 1.00 1.22 H new ATOM 0 HG22 ILE A 21 1.717 -3.657 5.300 1.00 1.22 H new ATOM 0 HG23 ILE A 21 1.273 -2.966 6.879 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -1.585 -0.862 7.928 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -0.172 -1.943 7.983 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -0.014 -0.306 7.302 1.00 2.22 H new ATOM 376 N ASP A 22 2.040 -2.047 2.987 1.00 0.64 N ATOM 377 CA ASP A 22 3.048 -2.597 2.071 1.00 0.61 C ATOM 378 C ASP A 22 3.563 -3.939 2.556 1.00 0.59 C ATOM 379 O ASP A 22 3.330 -4.332 3.702 1.00 0.70 O ATOM 380 CB ASP A 22 4.233 -1.642 1.856 1.00 0.83 C ATOM 381 CG ASP A 22 5.266 -2.204 0.899 1.00 1.46 C ATOM 382 OD1 ASP A 22 4.913 -2.496 -0.261 1.00 2.12 O ATOM 383 OD2 ASP A 22 6.441 -2.311 1.290 1.00 1.93 O ATOM 0 H ASP A 22 1.084 -2.146 2.646 1.00 0.64 H new ATOM 0 HA ASP A 22 2.543 -2.729 1.114 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.864 -0.692 1.470 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.707 -1.434 2.815 1.00 0.83 H new ATOM 388 N LYS A 23 4.235 -4.650 1.663 1.00 0.60 N ATOM 389 CA LYS A 23 4.947 -5.857 2.026 1.00 0.70 C ATOM 390 C LYS A 23 5.888 -5.561 3.198 1.00 0.74 C ATOM 391 O LYS A 23 5.971 -6.360 4.132 1.00 1.03 O ATOM 392 CB LYS A 23 5.714 -6.395 0.809 1.00 0.89 C ATOM 393 CG LYS A 23 6.797 -5.459 0.289 1.00 1.00 C ATOM 394 CD LYS A 23 6.994 -5.593 -1.215 1.00 1.32 C ATOM 395 CE LYS A 23 5.855 -4.937 -1.979 1.00 1.39 C ATOM 396 NZ LYS A 23 6.007 -5.079 -3.449 1.00 1.96 N ATOM 0 H LYS A 23 4.300 -4.406 0.675 1.00 0.60 H new ATOM 0 HA LYS A 23 4.241 -6.625 2.342 1.00 0.70 H new ATOM 0 HB2 LYS A 23 6.170 -7.349 1.074 1.00 0.89 H new ATOM 0 HB3 LYS A 23 5.005 -6.594 0.005 1.00 0.89 H new ATOM 0 HG2 LYS A 23 6.532 -4.429 0.529 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.737 -5.674 0.798 1.00 1.00 H new ATOM 0 HD2 LYS A 23 7.940 -5.135 -1.503 1.00 1.32 H new ATOM 0 HD3 LYS A 23 7.056 -6.648 -1.484 1.00 1.32 H new ATOM 0 HE2 LYS A 23 4.909 -5.382 -1.669 1.00 1.39 H new ATOM 0 HE3 LYS A 23 5.810 -3.879 -1.721 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 5.207 -4.616 -3.927 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 6.896 -4.632 -3.751 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 6.024 -6.088 -3.700 1.00 1.96 H new ATOM 410 N VAL A 24 6.539 -4.377 3.147 1.00 0.82 N ATOM 411 CA VAL A 24 7.414 -3.866 4.219 1.00 1.06 C ATOM 412 C VAL A 24 8.542 -3.007 3.634 1.00 1.27 C ATOM 413 O VAL A 24 9.072 -2.119 4.307 1.00 2.02 O ATOM 414 CB VAL A 24 8.046 -4.978 5.110 1.00 1.63 C ATOM 415 CG1 VAL A 24 9.119 -5.761 4.370 1.00 2.33 C ATOM 416 CG2 VAL A 24 8.604 -4.389 6.397 1.00 2.70 C ATOM 0 H VAL A 24 6.469 -3.744 2.350 1.00 0.82 H new ATOM 0 HA VAL A 24 6.762 -3.271 4.858 1.00 1.06 H new ATOM 0 HB VAL A 24 7.249 -5.677 5.364 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.532 -6.525 5.029 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.682 -6.237 3.492 1.00 2.33 H new ATOM 0 HG13 VAL A 24 9.914 -5.083 4.058 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.040 -5.184 7.002 1.00 2.70 H new ATOM 0 HG22 VAL A 24 9.372 -3.653 6.158 1.00 2.70 H new ATOM 0 HG23 VAL A 24 7.801 -3.907 6.955 1.00 2.70 H new ATOM 426 N LEU A 25 8.883 -3.251 2.370 1.00 1.55 N ATOM 427 CA LEU A 25 10.052 -2.620 1.755 1.00 2.24 C ATOM 428 C LEU A 25 9.777 -1.187 1.306 1.00 1.74 C ATOM 429 O LEU A 25 10.555 -0.278 1.608 1.00 1.88 O ATOM 430 CB LEU A 25 10.563 -3.432 0.554 1.00 3.36 C ATOM 431 CG LEU A 25 11.271 -4.753 0.886 1.00 4.37 C ATOM 432 CD1 LEU A 25 10.267 -5.866 1.123 1.00 4.95 C ATOM 433 CD2 LEU A 25 12.236 -5.130 -0.228 1.00 5.09 C ATOM 0 H LEU A 25 8.369 -3.879 1.752 1.00 1.55 H new ATOM 0 HA LEU A 25 10.817 -2.596 2.531 1.00 2.24 H new ATOM 0 HB2 LEU A 25 9.717 -3.650 -0.098 1.00 3.36 H new ATOM 0 HB3 LEU A 25 11.251 -2.807 -0.015 1.00 3.36 H new ATOM 0 HG LEU A 25 11.838 -4.613 1.806 1.00 4.37 H new ATOM 0 HD11 LEU A 25 10.796 -6.790 1.356 1.00 4.95 H new ATOM 0 HD12 LEU A 25 9.618 -5.599 1.957 1.00 4.95 H new ATOM 0 HD13 LEU A 25 9.664 -6.009 0.226 1.00 4.95 H new ATOM 0 HD21 LEU A 25 12.731 -6.069 0.021 1.00 5.09 H new ATOM 0 HD22 LEU A 25 11.686 -5.247 -1.162 1.00 5.09 H new ATOM 0 HD23 LEU A 25 12.984 -4.345 -0.343 1.00 5.09 H new ATOM 445 N ARG A 26 8.686 -0.972 0.585 1.00 1.41 N ATOM 446 CA ARG A 26 8.446 0.324 -0.041 1.00 1.51 C ATOM 447 C ARG A 26 6.968 0.556 -0.334 1.00 1.64 C ATOM 448 O ARG A 26 6.460 0.164 -1.375 1.00 2.00 O ATOM 449 CB ARG A 26 9.292 0.459 -1.320 1.00 1.83 C ATOM 450 CG ARG A 26 9.346 -0.799 -2.186 1.00 1.85 C ATOM 451 CD ARG A 26 8.385 -0.732 -3.365 1.00 1.63 C ATOM 452 NE ARG A 26 8.772 0.296 -4.333 1.00 1.93 N ATOM 453 CZ ARG A 26 8.254 0.398 -5.555 1.00 2.37 C ATOM 454 NH1 ARG A 26 7.305 -0.439 -5.951 1.00 2.64 N ATOM 455 NH2 ARG A 26 8.679 1.348 -6.380 1.00 2.82 N ATOM 0 H ARG A 26 7.959 -1.668 0.419 1.00 1.41 H new ATOM 0 HA ARG A 26 8.750 1.096 0.666 1.00 1.51 H new ATOM 0 HB2 ARG A 26 8.893 1.278 -1.918 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.309 0.734 -1.039 1.00 1.83 H new ATOM 0 HG2 ARG A 26 10.362 -0.939 -2.556 1.00 1.85 H new ATOM 0 HG3 ARG A 26 9.107 -1.669 -1.574 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.352 -1.702 -3.861 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.379 -0.526 -3.001 1.00 1.63 H new ATOM 0 HE ARG A 26 9.481 0.975 -4.054 1.00 1.93 H new ATOM 0 HH11 ARG A 26 6.969 -1.165 -5.318 1.00 2.64 H new ATOM 0 HH12 ARG A 26 6.911 -0.357 -6.888 1.00 2.64 H new ATOM 0 HH21 ARG A 26 9.403 2.000 -6.077 1.00 2.82 H new ATOM 0 HH22 ARG A 26 8.282 1.426 -7.316 1.00 2.82 H new ATOM 469 N PRO A 27 6.253 1.196 0.598 1.00 1.82 N ATOM 470 CA PRO A 27 4.849 1.551 0.404 1.00 2.18 C ATOM 471 C PRO A 27 4.687 2.733 -0.549 1.00 2.21 C ATOM 472 O PRO A 27 3.800 2.744 -1.405 1.00 2.91 O ATOM 473 CB PRO A 27 4.363 1.934 1.811 1.00 2.63 C ATOM 474 CG PRO A 27 5.476 1.581 2.742 1.00 2.44 C ATOM 475 CD PRO A 27 6.734 1.595 1.923 1.00 2.12 C ATOM 0 HA PRO A 27 4.284 0.732 -0.041 1.00 2.18 H new ATOM 0 HB2 PRO A 27 4.130 2.997 1.867 1.00 2.63 H new ATOM 0 HB3 PRO A 27 3.452 1.394 2.069 1.00 2.63 H new ATOM 0 HG2 PRO A 27 5.538 2.297 3.562 1.00 2.44 H new ATOM 0 HG3 PRO A 27 5.313 0.599 3.187 1.00 2.44 H new ATOM 0 HD2 PRO A 27 7.197 2.582 1.907 1.00 2.12 H new ATOM 0 HD3 PRO A 27 7.479 0.900 2.311 1.00 2.12 H new ATOM 483 N GLN A 28 5.547 3.734 -0.392 1.00 1.96 N ATOM 484 CA GLN A 28 5.465 4.935 -1.208 1.00 2.29 C ATOM 485 C GLN A 28 6.362 4.797 -2.429 1.00 3.32 C ATOM 486 O GLN A 28 6.322 5.618 -3.350 1.00 3.84 O ATOM 487 CB GLN A 28 5.861 6.168 -0.392 1.00 2.02 C ATOM 488 CG GLN A 28 5.393 7.474 -1.011 1.00 1.77 C ATOM 489 CD GLN A 28 5.835 8.690 -0.226 1.00 2.47 C ATOM 490 OE1 GLN A 28 6.899 9.256 -0.483 1.00 3.10 O ATOM 491 NE2 GLN A 28 5.025 9.095 0.740 1.00 3.03 N ATOM 0 H GLN A 28 6.305 3.736 0.291 1.00 1.96 H new ATOM 0 HA GLN A 28 4.435 5.061 -1.540 1.00 2.29 H new ATOM 0 HB2 GLN A 28 5.445 6.080 0.612 1.00 2.02 H new ATOM 0 HB3 GLN A 28 6.946 6.192 -0.286 1.00 2.02 H new ATOM 0 HG2 GLN A 28 5.777 7.546 -2.029 1.00 1.77 H new ATOM 0 HG3 GLN A 28 4.305 7.468 -1.080 1.00 1.77 H new ATOM 0 HE21 GLN A 28 4.153 8.596 0.918 1.00 3.03 H new ATOM 0 HE22 GLN A 28 5.273 9.906 1.306 1.00 3.03 H new ATOM 500 N GLY A 29 7.157 3.743 -2.437 1.00 3.92 N ATOM 501 CA GLY A 29 8.039 3.486 -3.549 1.00 5.14 C ATOM 502 C GLY A 29 9.485 3.418 -3.125 1.00 5.87 C ATOM 503 O GLY A 29 9.857 4.110 -2.151 1.00 6.29 O ATOM 504 OXT GLY A 29 10.257 2.667 -3.754 1.00 6.29 O ATOM 0 H GLY A 29 7.207 3.055 -1.685 1.00 3.92 H new ATOM 0 HA2 GLY A 29 7.757 2.547 -4.025 1.00 5.14 H new ATOM 0 HA3 GLY A 29 7.918 4.271 -4.296 1.00 5.14 H new TER 508 GLY A 29