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+ -171:sc= 0 (180deg=-0.0496) 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=-0.65) USER MOD Single : A 8 LYS NZ :NH3+ -155:sc= 0.1 (180deg=-1.16) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 1.2 (180deg=1.19) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.316 USER MOD Single : A 18 THR OG1 : rot -39:sc= -1.43 USER MOD Single : A 19 SER OG : rot -46:sc= 0.61 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0239) USER MOD Single : A 28 GLN : amide:sc= 0.103 K(o=0.1,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.339 0.233 3.816 1.00 3.61 N ATOM 2 CA ARG A 1 -11.348 0.427 2.751 1.00 3.31 C ATOM 3 C ARG A 1 -10.676 0.973 1.502 1.00 2.57 C ATOM 4 O ARG A 1 -10.431 2.175 1.391 1.00 3.03 O ATOM 5 CB ARG A 1 -12.456 1.377 3.214 1.00 4.11 C ATOM 6 CG ARG A 1 -13.188 0.909 4.464 1.00 4.75 C ATOM 7 CD ARG A 1 -13.713 -0.514 4.320 1.00 5.42 C ATOM 8 NE ARG A 1 -14.640 -0.652 3.197 1.00 5.64 N ATOM 9 CZ ARG A 1 -14.902 -1.806 2.577 1.00 6.43 C ATOM 10 NH1 ARG A 1 -14.290 -2.922 2.953 1.00 7.05 N ATOM 11 NH2 ARG A 1 -15.776 -1.840 1.579 1.00 6.88 N ATOM 0 H1 ARG A 1 -10.769 -0.280 4.612 1.00 3.61 H new ATOM 0 H2 ARG A 1 -9.540 -0.317 3.441 1.00 3.61 H new ATOM 0 H3 ARG A 1 -9.998 1.159 4.144 1.00 3.61 H new ATOM 0 HA ARG A 1 -11.803 -0.537 2.524 1.00 3.31 H new ATOM 0 HB2 ARG A 1 -12.023 2.359 3.405 1.00 4.11 H new ATOM 0 HB3 ARG A 1 -13.178 1.499 2.406 1.00 4.11 H new ATOM 0 HG2 ARG A 1 -12.515 0.962 5.319 1.00 4.75 H new ATOM 0 HG3 ARG A 1 -14.019 1.583 4.671 1.00 4.75 H new ATOM 0 HD2 ARG A 1 -12.874 -1.196 4.182 1.00 5.42 H new ATOM 0 HD3 ARG A 1 -14.215 -0.809 5.241 1.00 5.42 H new ATOM 0 HE ARG A 1 -15.117 0.187 2.866 1.00 5.64 H new ATOM 0 HH11 ARG A 1 -13.616 -2.901 3.719 1.00 7.05 H new ATOM 0 HH12 ARG A 1 -14.493 -3.801 2.477 1.00 7.05 H new ATOM 0 HH21 ARG A 1 -16.248 -0.985 1.285 1.00 6.88 H new ATOM 0 HH22 ARG A 1 -15.976 -2.721 1.106 1.00 6.88 H new ATOM 27 N LYS A 2 -10.366 0.075 0.579 1.00 2.07 N ATOM 28 CA LYS A 2 -9.656 0.414 -0.644 1.00 1.95 C ATOM 29 C LYS A 2 -9.527 -0.862 -1.471 1.00 1.65 C ATOM 30 O LYS A 2 -10.322 -1.780 -1.294 1.00 1.89 O ATOM 31 CB LYS A 2 -8.272 0.989 -0.302 1.00 2.32 C ATOM 32 CG LYS A 2 -7.742 2.012 -1.299 1.00 2.94 C ATOM 33 CD LYS A 2 -8.627 3.249 -1.378 1.00 3.78 C ATOM 34 CE LYS A 2 -8.039 4.289 -2.319 1.00 4.77 C ATOM 35 NZ LYS A 2 -8.928 5.470 -2.475 1.00 5.53 N ATOM 0 H LYS A 2 -10.601 -0.914 0.658 1.00 2.07 H new ATOM 0 HA LYS A 2 -10.197 1.171 -1.212 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -8.320 1.453 0.683 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -7.559 0.167 -0.232 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -6.733 2.307 -1.013 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -7.672 1.553 -2.285 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -9.622 2.966 -1.721 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -8.744 3.680 -0.383 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -7.070 4.613 -1.940 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -7.864 3.836 -3.295 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -8.488 6.153 -3.124 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -9.844 5.166 -2.861 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -9.075 5.919 -1.548 1.00 5.53 H new ATOM 49 N CYS A 3 -8.538 -0.946 -2.347 1.00 1.55 N ATOM 50 CA CYS A 3 -8.278 -2.195 -3.061 1.00 1.38 C ATOM 51 C CYS A 3 -7.498 -3.175 -2.177 1.00 1.24 C ATOM 52 O CYS A 3 -7.163 -4.283 -2.603 1.00 2.20 O ATOM 53 CB CYS A 3 -7.530 -1.921 -4.369 1.00 1.52 C ATOM 54 SG CYS A 3 -6.757 -0.271 -4.455 1.00 1.84 S ATOM 0 H CYS A 3 -7.908 -0.179 -2.581 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.235 -2.655 -3.307 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -6.758 -2.679 -4.499 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -8.225 -2.028 -5.202 1.00 1.52 H new ATOM 59 N ASN A 4 -7.236 -2.750 -0.937 1.00 0.70 N ATOM 60 CA ASN A 4 -6.553 -3.567 0.073 1.00 0.87 C ATOM 61 C ASN A 4 -5.111 -3.874 -0.306 1.00 0.68 C ATOM 62 O ASN A 4 -4.202 -3.113 0.021 1.00 1.02 O ATOM 63 CB ASN A 4 -7.310 -4.872 0.357 1.00 1.25 C ATOM 64 CG ASN A 4 -8.466 -4.681 1.315 1.00 2.18 C ATOM 65 OD1 ASN A 4 -9.076 -3.613 1.367 1.00 2.90 O ATOM 66 ND2 ASN A 4 -8.766 -5.711 2.089 1.00 2.72 N ATOM 0 H ASN A 4 -7.494 -1.822 -0.603 1.00 0.70 H new ATOM 0 HA ASN A 4 -6.539 -2.968 0.983 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.685 -5.281 -0.581 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -6.618 -5.606 0.771 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -9.529 -5.638 2.762 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -8.234 -6.578 2.013 1.00 2.72 H new ATOM 73 N PHE A 5 -4.903 -4.981 -0.995 1.00 0.48 N ATOM 74 CA PHE A 5 -3.562 -5.410 -1.349 1.00 0.38 C ATOM 75 C PHE A 5 -3.051 -4.634 -2.551 1.00 0.34 C ATOM 76 O PHE A 5 -3.823 -4.253 -3.432 1.00 0.42 O ATOM 77 CB PHE A 5 -3.527 -6.915 -1.606 1.00 0.52 C ATOM 78 CG PHE A 5 -4.705 -7.424 -2.392 1.00 0.80 C ATOM 79 CD1 PHE A 5 -4.741 -7.320 -3.773 1.00 1.02 C ATOM 80 CD2 PHE A 5 -5.785 -7.999 -1.740 1.00 1.16 C ATOM 81 CE1 PHE A 5 -5.829 -7.780 -4.488 1.00 1.41 C ATOM 82 CE2 PHE A 5 -6.876 -8.460 -2.450 1.00 1.54 C ATOM 83 CZ PHE A 5 -6.898 -8.352 -3.825 1.00 1.62 C ATOM 0 H PHE A 5 -5.646 -5.600 -1.321 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.900 -5.200 -0.509 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -2.610 -7.161 -2.142 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -3.487 -7.437 -0.650 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -3.908 -6.874 -4.296 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -5.773 -8.087 -0.664 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -5.844 -7.693 -5.564 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -7.711 -8.905 -1.929 1.00 1.54 H new ATOM 0 HZ PHE A 5 -7.749 -8.714 -4.382 1.00 1.62 H new ATOM 93 N LEU A 6 -1.741 -4.401 -2.563 1.00 0.36 N ATOM 94 CA LEU A 6 -1.103 -3.532 -3.551 1.00 0.46 C ATOM 95 C LEU A 6 -1.793 -2.177 -3.560 1.00 0.51 C ATOM 96 O LEU A 6 -1.957 -1.555 -4.608 1.00 0.70 O ATOM 97 CB LEU A 6 -1.127 -4.142 -4.961 1.00 0.50 C ATOM 98 CG LEU A 6 -0.359 -5.461 -5.161 1.00 0.54 C ATOM 99 CD1 LEU A 6 0.956 -5.474 -4.393 1.00 0.65 C ATOM 100 CD2 LEU A 6 -1.218 -6.653 -4.772 1.00 0.60 C ATOM 0 H LEU A 6 -1.092 -4.808 -1.890 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.058 -3.416 -3.265 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.167 -4.309 -5.241 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -0.724 -3.406 -5.656 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.120 -5.537 -6.222 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.466 -6.422 -4.561 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.587 -4.656 -4.739 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.757 -5.353 -3.328 1.00 0.65 H new ATOM 0 HD21 LEU A 6 -0.653 -7.573 -4.922 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -1.503 -6.569 -3.723 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -2.115 -6.673 -5.391 1.00 0.60 H new ATOM 112 N CYS A 7 -2.200 -1.738 -2.376 1.00 0.44 N ATOM 113 CA CYS A 7 -2.961 -0.507 -2.222 1.00 0.51 C ATOM 114 C CYS A 7 -2.897 0.010 -0.792 1.00 0.51 C ATOM 115 O CYS A 7 -3.235 1.158 -0.537 1.00 0.75 O ATOM 116 CB CYS A 7 -4.422 -0.740 -2.604 1.00 0.54 C ATOM 117 SG CYS A 7 -4.769 -0.664 -4.389 1.00 1.35 S ATOM 0 H CYS A 7 -2.012 -2.224 -1.499 1.00 0.44 H new ATOM 0 HA CYS A 7 -2.518 0.238 -2.883 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -4.729 -1.717 -2.230 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.038 0.003 -2.097 1.00 0.54 H new ATOM 122 N LYS A 8 -2.453 -0.835 0.129 1.00 0.44 N ATOM 123 CA LYS A 8 -2.444 -0.510 1.550 1.00 0.43 C ATOM 124 C LYS A 8 -1.798 -1.650 2.319 1.00 0.55 C ATOM 125 O LYS A 8 -0.823 -1.456 3.049 1.00 1.05 O ATOM 126 CB LYS A 8 -3.874 -0.288 2.055 1.00 0.47 C ATOM 127 CG LYS A 8 -3.956 0.031 3.538 1.00 0.60 C ATOM 128 CD LYS A 8 -5.394 0.176 4.005 1.00 0.84 C ATOM 129 CE LYS A 8 -6.087 1.352 3.342 1.00 1.55 C ATOM 130 NZ LYS A 8 -5.413 2.640 3.653 1.00 2.26 N ATOM 0 H LYS A 8 -2.090 -1.763 -0.087 1.00 0.44 H new ATOM 0 HA LYS A 8 -1.875 0.407 1.704 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -4.326 0.528 1.491 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -4.464 -1.181 1.851 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -3.467 -0.759 4.107 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -3.413 0.954 3.742 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -5.942 -0.740 3.784 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -5.413 0.306 5.087 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -6.103 1.202 2.262 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -7.124 1.396 3.673 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -6.096 3.419 3.566 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -5.042 2.612 4.624 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -4.629 2.791 2.987 1.00 2.26 H new ATOM 144 N LEU A 9 -2.363 -2.837 2.141 1.00 0.36 N ATOM 145 CA LEU A 9 -1.806 -4.058 2.714 1.00 0.54 C ATOM 146 C LEU A 9 -0.456 -4.346 2.073 1.00 0.71 C ATOM 147 O LEU A 9 0.543 -4.532 2.759 1.00 1.52 O ATOM 148 CB LEU A 9 -2.760 -5.239 2.504 1.00 0.55 C ATOM 149 CG LEU A 9 -3.924 -5.346 3.502 1.00 0.77 C ATOM 150 CD1 LEU A 9 -4.850 -4.141 3.409 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.701 -6.630 3.266 1.00 1.17 C ATOM 0 H LEU A 9 -3.215 -2.982 1.599 1.00 0.36 H new ATOM 0 HA LEU A 9 -1.674 -3.919 3.787 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.174 -5.172 1.498 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.181 -6.161 2.550 1.00 0.55 H new ATOM 0 HG LEU A 9 -3.503 -5.364 4.507 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -5.662 -4.250 4.128 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -4.289 -3.233 3.630 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.263 -4.077 2.402 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.523 -6.694 3.979 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.100 -6.633 2.252 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -4.039 -7.486 3.398 1.00 1.17 H new ATOM 163 N LYS A 10 -0.446 -4.418 0.750 1.00 0.46 N ATOM 164 CA LYS A 10 0.800 -4.353 0.000 1.00 0.57 C ATOM 165 C LYS A 10 0.834 -3.026 -0.741 1.00 0.77 C ATOM 166 O LYS A 10 -0.048 -2.189 -0.545 1.00 1.83 O ATOM 167 CB LYS A 10 0.916 -5.512 -0.988 1.00 0.67 C ATOM 168 CG LYS A 10 0.471 -6.838 -0.414 1.00 1.07 C ATOM 169 CD LYS A 10 0.603 -7.961 -1.426 1.00 1.20 C ATOM 170 CE LYS A 10 0.017 -9.254 -0.893 1.00 1.11 C ATOM 171 NZ LYS A 10 0.258 -10.396 -1.811 1.00 1.42 N ATOM 0 H LYS A 10 -1.283 -4.521 0.176 1.00 0.46 H new ATOM 0 HA LYS A 10 1.642 -4.430 0.688 1.00 0.57 H new ATOM 0 HB2 LYS A 10 0.318 -5.288 -1.871 1.00 0.67 H new ATOM 0 HB3 LYS A 10 1.952 -5.596 -1.317 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.067 -7.071 0.468 1.00 1.07 H new ATOM 0 HG3 LYS A 10 -0.566 -6.763 -0.087 1.00 1.07 H new ATOM 0 HD2 LYS A 10 0.096 -7.683 -2.350 1.00 1.20 H new ATOM 0 HD3 LYS A 10 1.654 -8.110 -1.672 1.00 1.20 H new ATOM 0 HE2 LYS A 10 0.453 -9.474 0.082 1.00 1.11 H new ATOM 0 HE3 LYS A 10 -1.055 -9.131 -0.742 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 -0.159 -11.259 -1.408 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 -0.180 -10.198 -2.734 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.282 -10.531 -1.935 1.00 1.42 H new ATOM 185 N GLU A 11 1.802 -2.844 -1.617 1.00 0.65 N ATOM 186 CA GLU A 11 2.007 -1.539 -2.232 1.00 0.62 C ATOM 187 C GLU A 11 2.016 -1.596 -3.756 1.00 0.73 C ATOM 188 O GLU A 11 1.948 -2.663 -4.355 1.00 1.08 O ATOM 189 CB GLU A 11 3.307 -0.939 -1.725 1.00 1.17 C ATOM 190 CG GLU A 11 4.548 -1.710 -2.132 1.00 2.19 C ATOM 191 CD GLU A 11 5.067 -1.331 -3.496 1.00 3.07 C ATOM 192 OE1 GLU A 11 5.138 -0.122 -3.787 1.00 3.61 O ATOM 193 OE2 GLU A 11 5.416 -2.241 -4.273 1.00 3.65 O ATOM 0 H GLU A 11 2.453 -3.569 -1.919 1.00 0.65 H new ATOM 0 HA GLU A 11 1.164 -0.910 -1.947 1.00 0.62 H new ATOM 0 HB2 GLU A 11 3.391 0.083 -2.094 1.00 1.17 H new ATOM 0 HB3 GLU A 11 3.268 -0.883 -0.637 1.00 1.17 H new ATOM 0 HG2 GLU A 11 5.331 -1.540 -1.393 1.00 2.19 H new ATOM 0 HG3 GLU A 11 4.324 -2.777 -2.120 1.00 2.19 H new ATOM 200 N LYS A 12 2.105 -0.420 -4.363 1.00 0.81 N ATOM 201 CA LYS A 12 2.246 -0.285 -5.807 1.00 1.17 C ATOM 202 C LYS A 12 2.836 1.087 -6.139 1.00 1.32 C ATOM 203 O LYS A 12 2.753 1.552 -7.278 1.00 2.11 O ATOM 204 CB LYS A 12 0.892 -0.471 -6.523 1.00 1.38 C ATOM 205 CG LYS A 12 -0.030 0.726 -6.491 1.00 1.40 C ATOM 206 CD LYS A 12 -0.559 1.021 -5.109 1.00 1.23 C ATOM 207 CE LYS A 12 -1.627 2.069 -5.203 1.00 1.45 C ATOM 208 NZ LYS A 12 -2.912 1.524 -5.720 1.00 1.86 N ATOM 0 H LYS A 12 2.081 0.470 -3.866 1.00 0.81 H new ATOM 0 HA LYS A 12 2.919 -1.066 -6.161 1.00 1.17 H new ATOM 0 HB2 LYS A 12 1.084 -0.732 -7.564 1.00 1.38 H new ATOM 0 HB3 LYS A 12 0.375 -1.318 -6.072 1.00 1.38 H new ATOM 0 HG2 LYS A 12 0.504 1.600 -6.865 1.00 1.40 H new ATOM 0 HG3 LYS A 12 -0.868 0.551 -7.166 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -0.962 0.113 -4.660 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.249 1.365 -4.463 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -1.791 2.506 -4.218 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -1.287 2.873 -5.856 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -3.637 2.269 -5.703 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -2.780 1.191 -6.696 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -3.218 0.730 -5.122 1.00 1.86 H new ATOM 222 N LEU A 13 3.471 1.698 -5.131 1.00 1.21 N ATOM 223 CA LEU A 13 3.911 3.097 -5.187 1.00 1.25 C ATOM 224 C LEU A 13 2.719 4.052 -5.295 1.00 1.08 C ATOM 225 O LEU A 13 1.933 3.986 -6.243 1.00 1.49 O ATOM 226 CB LEU A 13 4.886 3.333 -6.350 1.00 1.56 C ATOM 227 CG LEU A 13 6.223 2.594 -6.244 1.00 1.95 C ATOM 228 CD1 LEU A 13 7.072 2.849 -7.479 1.00 2.30 C ATOM 229 CD2 LEU A 13 6.972 3.020 -4.991 1.00 2.53 C ATOM 0 H LEU A 13 3.695 1.234 -4.251 1.00 1.21 H new ATOM 0 HA LEU A 13 4.435 3.305 -4.254 1.00 1.25 H new ATOM 0 HB2 LEU A 13 4.398 3.035 -7.278 1.00 1.56 H new ATOM 0 HB3 LEU A 13 5.086 4.402 -6.424 1.00 1.56 H new ATOM 0 HG LEU A 13 6.019 1.525 -6.178 1.00 1.95 H new ATOM 0 HD11 LEU A 13 8.018 2.316 -7.386 1.00 2.30 H new ATOM 0 HD12 LEU A 13 6.542 2.496 -8.364 1.00 2.30 H new ATOM 0 HD13 LEU A 13 7.265 3.918 -7.573 1.00 2.30 H new ATOM 0 HD21 LEU A 13 7.919 2.484 -4.933 1.00 2.53 H new ATOM 0 HD22 LEU A 13 7.164 4.092 -5.029 1.00 2.53 H new ATOM 0 HD23 LEU A 13 6.371 2.789 -4.112 1.00 2.53 H new ATOM 241 N ARG A 14 2.588 4.945 -4.317 1.00 0.85 N ATOM 242 CA ARG A 14 1.492 5.908 -4.304 1.00 0.78 C ATOM 243 C ARG A 14 1.681 6.937 -3.190 1.00 0.70 C ATOM 244 O ARG A 14 2.295 7.980 -3.403 1.00 1.17 O ATOM 245 CB ARG A 14 0.144 5.189 -4.148 1.00 0.82 C ATOM 246 CG ARG A 14 -1.070 6.082 -4.373 1.00 1.09 C ATOM 247 CD ARG A 14 -0.970 6.854 -5.683 1.00 1.35 C ATOM 248 NE ARG A 14 -0.690 5.986 -6.827 1.00 1.91 N ATOM 249 CZ ARG A 14 -0.393 6.440 -8.044 1.00 2.53 C ATOM 250 NH1 ARG A 14 -0.355 7.746 -8.279 1.00 2.74 N ATOM 251 NH2 ARG A 14 -0.127 5.587 -9.026 1.00 3.29 N ATOM 0 H ARG A 14 3.226 5.021 -3.525 1.00 0.85 H new ATOM 0 HA ARG A 14 1.495 6.436 -5.258 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.105 4.358 -4.852 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.086 4.762 -3.147 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.974 5.472 -4.379 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -1.164 6.783 -3.544 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -1.903 7.389 -5.857 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -0.183 7.604 -5.599 1.00 1.35 H new ATOM 0 HE ARG A 14 -0.724 4.977 -6.685 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -0.554 8.406 -7.527 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -0.127 8.090 -9.212 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -0.150 4.583 -8.849 1.00 3.29 H new ATOM 0 HH22 ARG A 14 0.100 5.936 -9.957 1.00 3.29 H new ATOM 265 N THR A 15 1.179 6.628 -2.001 1.00 0.64 N ATOM 266 CA THR A 15 1.274 7.535 -0.866 1.00 0.80 C ATOM 267 C THR A 15 0.856 6.807 0.413 1.00 0.76 C ATOM 268 O THR A 15 0.662 5.598 0.373 1.00 1.63 O ATOM 269 CB THR A 15 0.419 8.811 -1.078 1.00 1.58 C ATOM 270 OG1 THR A 15 0.692 9.772 -0.049 1.00 2.32 O ATOM 271 CG2 THR A 15 -1.070 8.491 -1.089 1.00 2.42 C ATOM 0 H THR A 15 0.699 5.751 -1.798 1.00 0.64 H new ATOM 0 HA THR A 15 2.311 7.857 -0.772 1.00 0.80 H new ATOM 0 HB THR A 15 0.689 9.227 -2.049 1.00 1.58 H new ATOM 0 HG1 THR A 15 0.147 10.573 -0.196 1.00 2.32 H new ATOM 0 HG21 THR A 15 -1.638 9.409 -1.240 1.00 2.42 H new ATOM 0 HG22 THR A 15 -1.286 7.793 -1.898 1.00 2.42 H new ATOM 0 HG23 THR A 15 -1.353 8.041 -0.137 1.00 2.42 H new ATOM 279 N VAL A 16 0.726 7.532 1.517 1.00 0.50 N ATOM 280 CA VAL A 16 0.426 6.962 2.835 1.00 0.96 C ATOM 281 C VAL A 16 -0.752 5.970 2.831 1.00 0.62 C ATOM 282 O VAL A 16 -0.771 5.043 3.634 1.00 0.69 O ATOM 283 CB VAL A 16 0.150 8.077 3.870 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.185 8.752 3.602 1.00 2.68 C ATOM 285 CG2 VAL A 16 0.209 7.530 5.290 1.00 2.46 C ATOM 0 H VAL A 16 0.826 8.547 1.528 1.00 0.50 H new ATOM 0 HA VAL A 16 1.317 6.400 3.114 1.00 0.96 H new ATOM 0 HB VAL A 16 0.932 8.829 3.767 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -1.354 9.532 4.344 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.175 9.195 2.606 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -1.985 8.014 3.663 1.00 2.68 H new ATOM 0 HG21 VAL A 16 0.011 8.335 5.998 1.00 2.46 H new ATOM 0 HG22 VAL A 16 -0.541 6.748 5.410 1.00 2.46 H new ATOM 0 HG23 VAL A 16 1.199 7.115 5.479 1.00 2.46 H new ATOM 295 N ILE A 17 -1.733 6.152 1.944 1.00 0.54 N ATOM 296 CA ILE A 17 -2.844 5.204 1.870 1.00 0.52 C ATOM 297 C ILE A 17 -2.298 3.813 1.536 1.00 0.50 C ATOM 298 O ILE A 17 -2.667 2.818 2.166 1.00 0.63 O ATOM 299 CB ILE A 17 -3.943 5.651 0.847 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.193 4.743 0.922 1.00 1.03 C ATOM 301 CG2 ILE A 17 -3.401 5.703 -0.578 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.010 3.362 0.331 1.00 0.96 C ATOM 0 H ILE A 17 -1.781 6.927 1.283 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.336 5.174 2.842 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.243 6.661 1.127 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.488 4.640 1.966 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.016 5.238 0.406 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -4.193 6.017 -1.257 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -2.577 6.415 -0.628 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -3.045 4.714 -0.868 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -5.938 2.798 0.429 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -4.748 3.449 -0.723 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -4.212 2.842 0.861 1.00 0.96 H new ATOM 314 N THR A 18 -1.387 3.770 0.577 1.00 0.57 N ATOM 315 CA THR A 18 -0.758 2.534 0.154 1.00 0.73 C ATOM 316 C THR A 18 0.396 2.214 1.079 1.00 0.85 C ATOM 317 O THR A 18 0.570 1.086 1.535 1.00 1.38 O ATOM 318 CB THR A 18 -0.228 2.664 -1.280 1.00 0.92 C ATOM 319 OG1 THR A 18 -1.288 3.067 -2.154 1.00 1.01 O ATOM 320 CG2 THR A 18 0.366 1.353 -1.757 1.00 1.26 C ATOM 0 H THR A 18 -1.064 4.594 0.070 1.00 0.57 H new ATOM 0 HA THR A 18 -1.500 1.736 0.189 1.00 0.73 H new ATOM 0 HB THR A 18 0.557 3.420 -1.291 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.115 2.608 -1.898 1.00 1.01 H new ATOM 0 HG21 THR A 18 0.735 1.470 -2.776 1.00 1.26 H new ATOM 0 HG22 THR A 18 1.190 1.068 -1.103 1.00 1.26 H new ATOM 0 HG23 THR A 18 -0.400 0.577 -1.735 1.00 1.26 H new ATOM 328 N SER A 19 1.163 3.247 1.365 1.00 0.55 N ATOM 329 CA SER A 19 2.283 3.163 2.279 1.00 0.65 C ATOM 330 C SER A 19 1.789 3.145 3.731 1.00 0.57 C ATOM 331 O SER A 19 2.484 3.593 4.645 1.00 0.68 O ATOM 332 CB SER A 19 3.218 4.355 2.026 1.00 0.82 C ATOM 333 OG SER A 19 4.399 4.273 2.803 1.00 1.58 O ATOM 0 H SER A 19 1.025 4.176 0.966 1.00 0.55 H new ATOM 0 HA SER A 19 2.831 2.236 2.109 1.00 0.65 H new ATOM 0 HB2 SER A 19 3.481 4.393 0.969 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.695 5.283 2.258 1.00 0.82 H new ATOM 0 HG SER A 19 4.167 4.042 3.727 1.00 1.58 H new ATOM 339 N HIS A 20 0.576 2.626 3.928 1.00 0.50 N ATOM 340 CA HIS A 20 -0.019 2.526 5.255 1.00 0.48 C ATOM 341 C HIS A 20 0.765 1.542 6.112 1.00 0.47 C ATOM 342 O HIS A 20 0.937 1.743 7.315 1.00 0.71 O ATOM 343 CB HIS A 20 -1.476 2.071 5.136 1.00 0.51 C ATOM 344 CG HIS A 20 -2.220 2.058 6.437 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.687 0.902 7.027 1.00 1.51 N ATOM 346 CD2 HIS A 20 -2.589 3.070 7.257 1.00 1.50 C ATOM 347 CE1 HIS A 20 -3.310 1.205 8.150 1.00 1.65 C ATOM 348 NE2 HIS A 20 -3.264 2.512 8.311 1.00 1.62 N ATOM 0 H HIS A 20 -0.014 2.267 3.178 1.00 0.50 H new ATOM 0 HA HIS A 20 0.013 3.506 5.731 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.995 2.729 4.439 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.499 1.070 4.706 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -2.389 4.121 7.108 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.778 0.502 8.823 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -3.666 3.026 9.095 1.00 1.62 H new ATOM 357 N ILE A 21 1.232 0.481 5.480 1.00 0.43 N ATOM 358 CA ILE A 21 2.029 -0.526 6.158 1.00 0.57 C ATOM 359 C ILE A 21 2.850 -1.311 5.142 1.00 0.70 C ATOM 360 O ILE A 21 4.046 -1.529 5.347 1.00 1.77 O ATOM 361 CB ILE A 21 1.148 -1.480 7.010 1.00 0.75 C ATOM 362 CG1 ILE A 21 1.999 -2.576 7.658 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.028 -2.095 6.181 1.00 1.22 C ATOM 364 CD1 ILE A 21 3.023 -2.054 8.641 1.00 2.22 C ATOM 0 H ILE A 21 1.072 0.293 4.490 1.00 0.43 H new ATOM 0 HA ILE A 21 2.705 -0.015 6.843 1.00 0.57 H new ATOM 0 HB ILE A 21 0.691 -0.884 7.800 1.00 0.75 H new ATOM 0 HG12 ILE A 21 1.341 -3.278 8.171 1.00 1.53 H new ATOM 0 HG13 ILE A 21 2.512 -3.135 6.875 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.568 -2.757 6.809 1.00 1.22 H new ATOM 0 HG22 ILE A 21 -0.607 -1.303 5.783 1.00 1.22 H new ATOM 0 HG23 ILE A 21 0.456 -2.666 5.357 1.00 1.22 H new ATOM 0 HD11 ILE A 21 3.586 -2.889 9.058 1.00 2.22 H new ATOM 0 HD12 ILE A 21 3.706 -1.375 8.129 1.00 2.22 H new ATOM 0 HD13 ILE A 21 2.516 -1.521 9.445 1.00 2.22 H new ATOM 376 N ASP A 22 2.205 -1.711 4.043 1.00 0.64 N ATOM 377 CA ASP A 22 2.870 -2.444 2.964 1.00 0.61 C ATOM 378 C ASP A 22 3.368 -3.812 3.435 1.00 0.59 C ATOM 379 O ASP A 22 3.303 -4.134 4.625 1.00 0.70 O ATOM 380 CB ASP A 22 4.040 -1.624 2.394 1.00 0.83 C ATOM 381 CG ASP A 22 4.819 -2.363 1.331 1.00 1.46 C ATOM 382 OD1 ASP A 22 4.192 -2.954 0.428 1.00 2.12 O ATOM 383 OD2 ASP A 22 6.059 -2.326 1.382 1.00 1.93 O ATOM 0 H ASP A 22 1.214 -1.537 3.877 1.00 0.64 H new ATOM 0 HA ASP A 22 2.133 -2.607 2.178 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.654 -0.695 1.974 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.714 -1.351 3.206 1.00 0.83 H new ATOM 388 N LYS A 23 3.839 -4.627 2.502 1.00 0.60 N ATOM 389 CA LYS A 23 4.496 -5.868 2.852 1.00 0.70 C ATOM 390 C LYS A 23 5.724 -5.588 3.723 1.00 0.74 C ATOM 391 O LYS A 23 5.984 -6.313 4.683 1.00 1.03 O ATOM 392 CB LYS A 23 4.902 -6.658 1.593 1.00 0.89 C ATOM 393 CG LYS A 23 5.899 -5.941 0.692 1.00 1.00 C ATOM 394 CD LYS A 23 5.274 -5.528 -0.631 1.00 1.32 C ATOM 395 CE LYS A 23 6.238 -4.703 -1.473 1.00 1.39 C ATOM 396 NZ LYS A 23 7.419 -5.492 -1.912 1.00 1.96 N ATOM 0 H LYS A 23 3.776 -4.447 1.500 1.00 0.60 H new ATOM 0 HA LYS A 23 3.791 -6.477 3.418 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.330 -7.612 1.900 1.00 0.89 H new ATOM 0 HB3 LYS A 23 4.005 -6.882 1.015 1.00 0.89 H new ATOM 0 HG2 LYS A 23 6.281 -5.058 1.204 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.751 -6.593 0.503 1.00 1.00 H new ATOM 0 HD2 LYS A 23 4.975 -6.417 -1.186 1.00 1.32 H new ATOM 0 HD3 LYS A 23 4.369 -4.950 -0.442 1.00 1.32 H new ATOM 0 HE2 LYS A 23 5.715 -4.318 -2.348 1.00 1.39 H new ATOM 0 HE3 LYS A 23 6.573 -3.840 -0.897 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 8.003 -4.916 -2.551 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 7.981 -5.767 -1.081 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 7.099 -6.346 -2.412 1.00 1.96 H new ATOM 410 N VAL A 24 6.461 -4.510 3.416 1.00 0.82 N ATOM 411 CA VAL A 24 7.717 -4.230 4.124 1.00 1.06 C ATOM 412 C VAL A 24 7.961 -2.734 4.308 1.00 1.27 C ATOM 413 O VAL A 24 9.066 -2.325 4.677 1.00 2.02 O ATOM 414 CB VAL A 24 8.943 -4.829 3.392 1.00 1.63 C ATOM 415 CG1 VAL A 24 8.865 -6.345 3.338 1.00 2.33 C ATOM 416 CG2 VAL A 24 9.070 -4.251 1.991 1.00 2.70 C ATOM 0 H VAL A 24 6.215 -3.830 2.696 1.00 0.82 H new ATOM 0 HA VAL A 24 7.604 -4.701 5.101 1.00 1.06 H new ATOM 0 HB VAL A 24 9.833 -4.558 3.959 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.740 -6.736 2.818 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.837 -6.744 4.352 1.00 2.33 H new ATOM 0 HG13 VAL A 24 7.962 -6.644 2.805 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.938 -4.686 1.495 1.00 2.70 H new ATOM 0 HG22 VAL A 24 8.172 -4.483 1.419 1.00 2.70 H new ATOM 0 HG23 VAL A 24 9.192 -3.170 2.053 1.00 2.70 H new ATOM 426 N LEU A 25 6.933 -1.928 4.057 1.00 1.55 N ATOM 427 CA LEU A 25 7.044 -0.468 4.146 1.00 2.24 C ATOM 428 C LEU A 25 8.060 0.036 3.118 1.00 1.74 C ATOM 429 O LEU A 25 8.925 0.861 3.415 1.00 1.88 O ATOM 430 CB LEU A 25 7.429 -0.052 5.577 1.00 3.36 C ATOM 431 CG LEU A 25 7.329 1.443 5.890 1.00 4.37 C ATOM 432 CD1 LEU A 25 5.913 1.951 5.658 1.00 4.95 C ATOM 433 CD2 LEU A 25 7.761 1.712 7.323 1.00 5.09 C ATOM 0 H LEU A 25 6.007 -2.260 3.788 1.00 1.55 H new ATOM 0 HA LEU A 25 6.080 -0.013 3.919 1.00 2.24 H new ATOM 0 HB2 LEU A 25 6.791 -0.593 6.276 1.00 3.36 H new ATOM 0 HB3 LEU A 25 8.453 -0.375 5.765 1.00 3.36 H new ATOM 0 HG LEU A 25 7.997 1.979 5.216 1.00 4.37 H new ATOM 0 HD11 LEU A 25 5.866 3.016 5.887 1.00 4.95 H new ATOM 0 HD12 LEU A 25 5.635 1.791 4.616 1.00 4.95 H new ATOM 0 HD13 LEU A 25 5.222 1.410 6.305 1.00 4.95 H new ATOM 0 HD21 LEU A 25 7.685 2.779 7.532 1.00 5.09 H new ATOM 0 HD22 LEU A 25 7.115 1.161 8.007 1.00 5.09 H new ATOM 0 HD23 LEU A 25 8.793 1.389 7.459 1.00 5.09 H new ATOM 445 N ARG A 26 7.936 -0.472 1.897 1.00 1.41 N ATOM 446 CA ARG A 26 8.857 -0.157 0.822 1.00 1.51 C ATOM 447 C ARG A 26 8.459 1.092 0.008 1.00 1.64 C ATOM 448 O ARG A 26 9.335 1.896 -0.314 1.00 2.00 O ATOM 449 CB ARG A 26 8.998 -1.386 -0.094 1.00 1.83 C ATOM 450 CG ARG A 26 9.636 -1.097 -1.441 1.00 1.85 C ATOM 451 CD ARG A 26 8.586 -0.809 -2.502 1.00 1.63 C ATOM 452 NE ARG A 26 9.165 -0.116 -3.654 1.00 1.93 N ATOM 453 CZ ARG A 26 8.785 -0.296 -4.920 1.00 2.37 C ATOM 454 NH1 ARG A 26 7.764 -1.088 -5.217 1.00 2.64 N ATOM 455 NH2 ARG A 26 9.419 0.341 -5.896 1.00 2.82 N ATOM 0 H ARG A 26 7.191 -1.115 1.629 1.00 1.41 H new ATOM 0 HA ARG A 26 9.816 0.090 1.278 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.592 -2.141 0.421 1.00 1.83 H new ATOM 0 HB3 ARG A 26 8.010 -1.816 -0.259 1.00 1.83 H new ATOM 0 HG2 ARG A 26 10.308 -0.244 -1.351 1.00 1.85 H new ATOM 0 HG3 ARG A 26 10.242 -1.949 -1.749 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.131 -1.744 -2.829 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.790 -0.201 -2.072 1.00 1.63 H new ATOM 0 HE ARG A 26 9.914 0.553 -3.476 1.00 1.93 H new ATOM 0 HH11 ARG A 26 7.258 -1.569 -4.473 1.00 2.64 H new ATOM 0 HH12 ARG A 26 7.484 -1.216 -6.189 1.00 2.64 H new ATOM 0 HH21 ARG A 26 10.195 0.966 -5.677 1.00 2.82 H new ATOM 0 HH22 ARG A 26 9.131 0.205 -6.865 1.00 2.82 H new ATOM 469 N PRO A 27 7.156 1.303 -0.329 1.00 1.82 N ATOM 470 CA PRO A 27 6.764 2.279 -1.357 1.00 2.18 C ATOM 471 C PRO A 27 7.224 3.695 -1.036 1.00 2.21 C ATOM 472 O PRO A 27 8.177 4.200 -1.630 1.00 2.91 O ATOM 473 CB PRO A 27 5.232 2.209 -1.381 1.00 2.63 C ATOM 474 CG PRO A 27 4.858 1.617 -0.070 1.00 2.44 C ATOM 475 CD PRO A 27 5.970 0.672 0.278 1.00 2.12 C ATOM 0 HA PRO A 27 7.225 2.043 -2.316 1.00 2.18 H new ATOM 0 HB2 PRO A 27 4.793 3.199 -1.508 1.00 2.63 H new ATOM 0 HB3 PRO A 27 4.877 1.594 -2.208 1.00 2.63 H new ATOM 0 HG2 PRO A 27 4.747 2.389 0.691 1.00 2.44 H new ATOM 0 HG3 PRO A 27 3.904 1.093 -0.134 1.00 2.44 H new ATOM 0 HD2 PRO A 27 6.081 0.562 1.357 1.00 2.12 H new ATOM 0 HD3 PRO A 27 5.793 -0.324 -0.128 1.00 2.12 H new ATOM 483 N GLN A 28 6.552 4.328 -0.090 1.00 1.96 N ATOM 484 CA GLN A 28 6.907 5.675 0.316 1.00 2.29 C ATOM 485 C GLN A 28 7.429 5.631 1.740 1.00 3.32 C ATOM 486 O GLN A 28 7.575 6.659 2.403 1.00 3.84 O ATOM 487 CB GLN A 28 5.697 6.612 0.227 1.00 2.02 C ATOM 488 CG GLN A 28 4.761 6.319 -0.943 1.00 1.77 C ATOM 489 CD GLN A 28 5.443 6.348 -2.298 1.00 2.47 C ATOM 490 OE1 GLN A 28 5.057 5.607 -3.201 1.00 3.10 O ATOM 491 NE2 GLN A 28 6.436 7.204 -2.461 1.00 3.03 N ATOM 0 H GLN A 28 5.758 3.930 0.411 1.00 1.96 H new ATOM 0 HA GLN A 28 7.676 6.061 -0.353 1.00 2.29 H new ATOM 0 HB2 GLN A 28 5.131 6.545 1.156 1.00 2.02 H new ATOM 0 HB3 GLN A 28 6.053 7.639 0.144 1.00 2.02 H new ATOM 0 HG2 GLN A 28 4.308 5.339 -0.796 1.00 1.77 H new ATOM 0 HG3 GLN A 28 3.951 7.048 -0.939 1.00 1.77 H new ATOM 0 HE21 GLN A 28 6.726 7.802 -1.687 1.00 3.03 H new ATOM 0 HE22 GLN A 28 6.912 7.267 -3.361 1.00 3.03 H new ATOM 500 N GLY A 29 7.706 4.418 2.198 1.00 3.92 N ATOM 501 CA GLY A 29 8.163 4.216 3.550 1.00 5.14 C ATOM 502 C GLY A 29 9.667 4.334 3.655 1.00 5.87 C ATOM 503 O GLY A 29 10.267 5.046 2.823 1.00 6.29 O ATOM 504 OXT GLY A 29 10.258 3.719 4.563 1.00 6.29 O ATOM 0 H GLY A 29 7.620 3.564 1.647 1.00 3.92 H new ATOM 0 HA2 GLY A 29 7.694 4.949 4.206 1.00 5.14 H new ATOM 0 HA3 GLY A 29 7.850 3.231 3.897 1.00 5.14 H new TER 508 GLY A 29