USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=6 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 Set 1.1: A 15 THR OG1 : rot 56:sc= 1.48 USER MOD Set 1.2: A 28 GLN : amide:sc= -0.138 K(o=1.3,f=-0.66) USER MOD Single : A 1 ARG N :NH3+ -176:sc= 0 (180deg=-0.014) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0866) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -157:sc= 0.773 (180deg=0.384) USER MOD Single : A 18 THR OG1 : rot -47:sc= -0.563 USER MOD Single : A 19 SER OG : rot -130:sc= -1.18 USER MOD Single : A 20 HIS : no HD1:sc= -0.484 X(o=-0.48,f=-0.86) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.065 3.813 0.894 1.00 3.61 N ATOM 2 CA ARG A 1 -9.813 2.900 -0.241 1.00 3.31 C ATOM 3 C ARG A 1 -8.981 1.714 0.213 1.00 2.57 C ATOM 4 O ARG A 1 -7.762 1.806 0.329 1.00 3.03 O ATOM 5 CB ARG A 1 -9.105 3.634 -1.385 1.00 4.11 C ATOM 6 CG ARG A 1 -9.992 4.638 -2.109 1.00 4.75 C ATOM 7 CD ARG A 1 -11.168 3.950 -2.787 1.00 5.42 C ATOM 8 NE ARG A 1 -12.119 4.902 -3.358 1.00 5.64 N ATOM 9 CZ ARG A 1 -13.308 4.555 -3.851 1.00 6.43 C ATOM 10 NH1 ARG A 1 -13.671 3.278 -3.881 1.00 7.05 N ATOM 11 NH2 ARG A 1 -14.132 5.483 -4.320 1.00 6.88 N ATOM 0 H1 ARG A 1 -10.691 4.584 0.587 1.00 3.61 H new ATOM 0 H2 ARG A 1 -10.518 3.287 1.669 1.00 3.61 H new ATOM 0 H3 ARG A 1 -9.163 4.211 1.226 1.00 3.61 H new ATOM 0 HA ARG A 1 -10.774 2.539 -0.608 1.00 3.31 H new ATOM 0 HB2 ARG A 1 -8.233 4.153 -0.987 1.00 4.11 H new ATOM 0 HB3 ARG A 1 -8.739 2.901 -2.104 1.00 4.11 H new ATOM 0 HG2 ARG A 1 -10.361 5.378 -1.399 1.00 4.75 H new ATOM 0 HG3 ARG A 1 -9.404 5.175 -2.853 1.00 4.75 H new ATOM 0 HD2 ARG A 1 -10.797 3.295 -3.575 1.00 5.42 H new ATOM 0 HD3 ARG A 1 -11.682 3.318 -2.063 1.00 5.42 H new ATOM 0 HE ARG A 1 -11.858 5.888 -3.381 1.00 5.64 H new ATOM 0 HH11 ARG A 1 -13.040 2.560 -3.526 1.00 7.05 H new ATOM 0 HH12 ARG A 1 -14.581 3.015 -4.259 1.00 7.05 H new ATOM 0 HH21 ARG A 1 -13.856 6.465 -4.304 1.00 6.88 H new ATOM 0 HH22 ARG A 1 -15.041 5.215 -4.697 1.00 6.88 H new ATOM 27 N LYS A 2 -9.649 0.605 0.481 1.00 2.07 N ATOM 28 CA LYS A 2 -8.978 -0.595 0.946 1.00 1.95 C ATOM 29 C LYS A 2 -9.143 -1.720 -0.067 1.00 1.65 C ATOM 30 O LYS A 2 -9.932 -2.645 0.127 1.00 1.89 O ATOM 31 CB LYS A 2 -9.535 -1.017 2.305 1.00 2.32 C ATOM 32 CG LYS A 2 -9.344 0.032 3.388 1.00 2.94 C ATOM 33 CD LYS A 2 -10.207 -0.246 4.609 1.00 3.78 C ATOM 34 CE LYS A 2 -9.820 -1.546 5.295 1.00 4.77 C ATOM 35 NZ LYS A 2 -10.608 -1.773 6.535 1.00 5.53 N ATOM 0 H LYS A 2 -10.660 0.512 0.384 1.00 2.07 H new ATOM 0 HA LYS A 2 -7.915 -0.381 1.055 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -10.598 -1.233 2.202 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -9.050 -1.942 2.616 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -8.295 0.061 3.684 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -9.589 1.016 2.987 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -10.113 0.579 5.315 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -11.254 -0.291 4.310 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -9.974 -2.379 4.609 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -8.758 -1.526 5.538 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -10.315 -2.669 6.973 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -10.441 -0.991 7.200 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -11.620 -1.817 6.300 1.00 5.53 H new ATOM 49 N CYS A 3 -8.390 -1.629 -1.150 1.00 1.55 N ATOM 50 CA CYS A 3 -8.418 -2.631 -2.208 1.00 1.38 C ATOM 51 C CYS A 3 -7.492 -3.793 -1.862 1.00 1.24 C ATOM 52 O CYS A 3 -6.867 -4.385 -2.745 1.00 2.20 O ATOM 53 CB CYS A 3 -7.974 -2.008 -3.535 1.00 1.52 C ATOM 54 SG CYS A 3 -7.964 -0.182 -3.550 1.00 1.84 S ATOM 0 H CYS A 3 -7.742 -0.860 -1.323 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.439 -3.002 -2.304 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -6.972 -2.366 -3.772 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -8.635 -2.361 -4.327 1.00 1.52 H new ATOM 59 N ASN A 4 -7.401 -4.100 -0.573 1.00 0.70 N ATOM 60 CA ASN A 4 -6.529 -5.155 -0.076 1.00 0.87 C ATOM 61 C ASN A 4 -5.070 -4.855 -0.421 1.00 0.68 C ATOM 62 O ASN A 4 -4.530 -3.806 -0.053 1.00 1.02 O ATOM 63 CB ASN A 4 -6.941 -6.529 -0.636 1.00 1.25 C ATOM 64 CG ASN A 4 -8.314 -6.970 -0.171 1.00 2.18 C ATOM 65 OD1 ASN A 4 -9.327 -6.664 -0.805 1.00 2.90 O ATOM 66 ND2 ASN A 4 -8.359 -7.708 0.927 1.00 2.72 N ATOM 0 H ASN A 4 -7.931 -3.623 0.157 1.00 0.70 H new ATOM 0 HA ASN A 4 -6.631 -5.188 1.009 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -6.927 -6.490 -1.725 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -6.205 -7.274 -0.334 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -9.255 -8.046 1.278 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -7.498 -7.939 1.422 1.00 2.72 H new ATOM 73 N PHE A 5 -4.439 -5.771 -1.137 1.00 0.48 N ATOM 74 CA PHE A 5 -3.042 -5.631 -1.509 1.00 0.38 C ATOM 75 C PHE A 5 -2.879 -4.648 -2.662 1.00 0.34 C ATOM 76 O PHE A 5 -3.788 -4.485 -3.478 1.00 0.42 O ATOM 77 CB PHE A 5 -2.460 -6.997 -1.868 1.00 0.52 C ATOM 78 CG PHE A 5 -3.380 -7.851 -2.699 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.426 -7.715 -4.077 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.207 -8.787 -2.098 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.274 -8.494 -4.836 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.057 -9.570 -2.853 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.092 -9.422 -4.224 1.00 1.62 C ATOM 0 H PHE A 5 -4.878 -6.627 -1.475 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.493 -5.231 -0.657 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.526 -6.852 -2.410 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.216 -7.530 -0.949 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -2.790 -6.990 -4.563 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.186 -8.905 -1.025 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.298 -8.378 -5.909 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -5.694 -10.297 -2.371 1.00 1.54 H new ATOM 0 HZ PHE A 5 -5.758 -10.031 -4.817 1.00 1.62 H new ATOM 93 N LEU A 6 -1.716 -3.989 -2.712 1.00 0.36 N ATOM 94 CA LEU A 6 -1.451 -2.944 -3.693 1.00 0.46 C ATOM 95 C LEU A 6 -2.465 -1.822 -3.535 1.00 0.51 C ATOM 96 O LEU A 6 -2.897 -1.218 -4.515 1.00 0.70 O ATOM 97 CB LEU A 6 -1.462 -3.482 -5.137 1.00 0.50 C ATOM 98 CG LEU A 6 -0.291 -4.400 -5.534 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.029 -3.874 -4.994 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.529 -5.829 -5.077 1.00 0.60 C ATOM 0 H LEU A 6 -0.939 -4.167 -2.075 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.448 -2.560 -3.505 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.392 -4.029 -5.291 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.476 -2.631 -5.819 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.233 -4.402 -6.622 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.836 -4.544 -5.291 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.216 -2.879 -5.397 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.982 -3.822 -3.906 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.316 -6.451 -5.373 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.634 -5.851 -3.992 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.440 -6.211 -5.538 1.00 0.60 H new ATOM 112 N CYS A 7 -2.829 -1.543 -2.285 1.00 0.44 N ATOM 113 CA CYS A 7 -3.826 -0.514 -1.994 1.00 0.51 C ATOM 114 C CYS A 7 -3.812 -0.137 -0.512 1.00 0.51 C ATOM 115 O CYS A 7 -4.087 1.010 -0.165 1.00 0.75 O ATOM 116 CB CYS A 7 -5.225 -0.962 -2.422 1.00 0.54 C ATOM 117 SG CYS A 7 -6.503 0.328 -2.230 1.00 1.35 S ATOM 0 H CYS A 7 -2.451 -2.012 -1.462 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.562 0.371 -2.573 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.193 -1.276 -3.465 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.512 -1.835 -1.836 1.00 0.54 H new ATOM 122 N LYS A 8 -3.516 -1.098 0.362 1.00 0.44 N ATOM 123 CA LYS A 8 -3.296 -0.803 1.774 1.00 0.43 C ATOM 124 C LYS A 8 -2.434 -1.893 2.397 1.00 0.55 C ATOM 125 O LYS A 8 -1.519 -1.619 3.170 1.00 1.05 O ATOM 126 CB LYS A 8 -4.643 -0.705 2.496 1.00 0.47 C ATOM 127 CG LYS A 8 -4.555 -0.295 3.957 1.00 0.60 C ATOM 128 CD LYS A 8 -5.944 -0.131 4.552 1.00 0.84 C ATOM 129 CE LYS A 8 -5.898 0.330 5.999 1.00 1.55 C ATOM 130 NZ LYS A 8 -5.304 -0.692 6.897 1.00 2.26 N ATOM 0 H LYS A 8 -3.424 -2.084 0.117 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.777 0.151 1.871 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.270 0.014 1.969 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.144 -1.671 2.434 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.000 -1.046 4.518 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.003 0.641 4.045 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.508 0.590 3.960 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.478 -1.080 4.491 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -5.318 1.251 6.066 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -6.908 0.564 6.336 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -5.416 -0.392 7.886 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -5.786 -1.602 6.754 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -4.292 -0.799 6.680 1.00 2.26 H new ATOM 144 N LEU A 9 -2.738 -3.128 2.026 1.00 0.36 N ATOM 145 CA LEU A 9 -2.037 -4.307 2.525 1.00 0.54 C ATOM 146 C LEU A 9 -0.698 -4.508 1.829 1.00 0.71 C ATOM 147 O LEU A 9 0.270 -4.970 2.424 1.00 1.52 O ATOM 148 CB LEU A 9 -2.913 -5.521 2.293 1.00 0.55 C ATOM 149 CG LEU A 9 -4.164 -5.587 3.163 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.093 -6.663 2.649 1.00 1.04 C ATOM 151 CD2 LEU A 9 -3.795 -5.844 4.616 1.00 1.17 C ATOM 0 H LEU A 9 -3.484 -3.344 1.365 1.00 0.36 H new ATOM 0 HA LEU A 9 -1.837 -4.167 3.587 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.215 -5.538 1.246 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.319 -6.418 2.468 1.00 0.55 H new ATOM 0 HG LEU A 9 -4.678 -4.627 3.112 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -5.984 -6.704 3.275 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -5.381 -6.435 1.623 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -4.585 -7.627 2.678 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -4.702 -5.887 5.219 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -3.262 -6.791 4.694 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -3.157 -5.038 4.977 1.00 1.17 H new ATOM 163 N LYS A 10 -0.661 -4.218 0.548 1.00 0.46 N ATOM 164 CA LYS A 10 0.590 -4.192 -0.174 1.00 0.57 C ATOM 165 C LYS A 10 0.687 -2.858 -0.886 1.00 0.77 C ATOM 166 O LYS A 10 -0.303 -2.132 -0.966 1.00 1.83 O ATOM 167 CB LYS A 10 0.678 -5.360 -1.160 1.00 0.67 C ATOM 168 CG LYS A 10 2.095 -5.829 -1.418 1.00 1.07 C ATOM 169 CD LYS A 10 2.134 -7.004 -2.383 1.00 1.20 C ATOM 170 CE LYS A 10 1.246 -8.144 -1.913 1.00 1.11 C ATOM 171 NZ LYS A 10 1.373 -9.345 -2.777 1.00 1.42 N ATOM 0 H LYS A 10 -1.483 -3.997 -0.015 1.00 0.46 H new ATOM 0 HA LYS A 10 1.426 -4.304 0.516 1.00 0.57 H new ATOM 0 HB2 LYS A 10 0.092 -6.195 -0.775 1.00 0.67 H new ATOM 0 HB3 LYS A 10 0.225 -5.062 -2.105 1.00 0.67 H new ATOM 0 HG2 LYS A 10 2.682 -5.005 -1.824 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.560 -6.117 -0.475 1.00 1.07 H new ATOM 0 HD2 LYS A 10 1.812 -6.675 -3.371 1.00 1.20 H new ATOM 0 HD3 LYS A 10 3.160 -7.359 -2.484 1.00 1.20 H new ATOM 0 HE2 LYS A 10 1.507 -8.407 -0.888 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.207 -7.813 -1.903 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.750 -10.097 -2.420 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 1.100 -9.103 -3.751 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 2.358 -9.677 -2.767 1.00 1.42 H new ATOM 185 N GLU A 11 1.848 -2.540 -1.407 1.00 0.65 N ATOM 186 CA GLU A 11 2.079 -1.225 -1.968 1.00 0.62 C ATOM 187 C GLU A 11 2.855 -1.362 -3.269 1.00 0.73 C ATOM 188 O GLU A 11 3.457 -2.402 -3.530 1.00 1.08 O ATOM 189 CB GLU A 11 2.891 -0.405 -0.970 1.00 1.17 C ATOM 190 CG GLU A 11 2.507 1.068 -0.847 1.00 2.19 C ATOM 191 CD GLU A 11 2.697 1.893 -2.109 1.00 3.07 C ATOM 192 OE1 GLU A 11 1.850 1.795 -3.018 1.00 3.61 O ATOM 193 OE2 GLU A 11 3.701 2.620 -2.216 1.00 3.65 O ATOM 0 H GLU A 11 2.648 -3.171 -1.455 1.00 0.65 H new ATOM 0 HA GLU A 11 1.129 -0.729 -2.168 1.00 0.62 H new ATOM 0 HB2 GLU A 11 2.797 -0.868 0.012 1.00 1.17 H new ATOM 0 HB3 GLU A 11 3.942 -0.464 -1.251 1.00 1.17 H new ATOM 0 HG2 GLU A 11 1.462 1.131 -0.545 1.00 2.19 H new ATOM 0 HG3 GLU A 11 3.097 1.515 -0.047 1.00 2.19 H new ATOM 200 N LYS A 12 2.867 -0.306 -4.056 1.00 0.81 N ATOM 201 CA LYS A 12 3.545 -0.300 -5.335 1.00 1.17 C ATOM 202 C LYS A 12 4.360 0.983 -5.500 1.00 1.32 C ATOM 203 O LYS A 12 5.560 0.926 -5.766 1.00 2.11 O ATOM 204 CB LYS A 12 2.543 -0.477 -6.495 1.00 1.38 C ATOM 205 CG LYS A 12 1.419 0.539 -6.564 1.00 1.40 C ATOM 206 CD LYS A 12 0.355 0.319 -5.501 1.00 1.23 C ATOM 207 CE LYS A 12 -0.917 1.020 -5.900 1.00 1.45 C ATOM 208 NZ LYS A 12 -1.776 0.181 -6.773 1.00 1.86 N ATOM 0 H LYS A 12 2.406 0.574 -3.826 1.00 0.81 H new ATOM 0 HA LYS A 12 4.232 -1.146 -5.363 1.00 1.17 H new ATOM 0 HB2 LYS A 12 3.095 -0.443 -7.434 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.103 -1.471 -6.420 1.00 1.38 H new ATOM 0 HG2 LYS A 12 1.834 1.541 -6.453 1.00 1.40 H new ATOM 0 HG3 LYS A 12 0.955 0.494 -7.549 1.00 1.40 H new ATOM 0 HD2 LYS A 12 0.169 -0.748 -5.375 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.704 0.698 -4.540 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -1.473 1.295 -5.004 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -0.671 1.946 -6.419 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -2.410 0.792 -7.326 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -1.178 -0.373 -7.419 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -2.342 -0.465 -6.186 1.00 1.86 H new ATOM 222 N LEU A 13 3.710 2.131 -5.301 1.00 1.21 N ATOM 223 CA LEU A 13 4.359 3.436 -5.435 1.00 1.25 C ATOM 224 C LEU A 13 3.329 4.548 -5.222 1.00 1.08 C ATOM 225 O LEU A 13 3.395 5.612 -5.843 1.00 1.49 O ATOM 226 CB LEU A 13 5.011 3.579 -6.822 1.00 1.56 C ATOM 227 CG LEU A 13 6.042 4.704 -6.955 1.00 1.95 C ATOM 228 CD1 LEU A 13 7.203 4.486 -5.996 1.00 2.30 C ATOM 229 CD2 LEU A 13 6.548 4.793 -8.387 1.00 2.53 C ATOM 0 H LEU A 13 2.724 2.182 -5.044 1.00 1.21 H new ATOM 0 HA LEU A 13 5.140 3.517 -4.679 1.00 1.25 H new ATOM 0 HB2 LEU A 13 5.494 2.636 -7.076 1.00 1.56 H new ATOM 0 HB3 LEU A 13 4.224 3.742 -7.559 1.00 1.56 H new ATOM 0 HG LEU A 13 5.556 5.645 -6.697 1.00 1.95 H new ATOM 0 HD11 LEU A 13 7.924 5.296 -6.107 1.00 2.30 H new ATOM 0 HD12 LEU A 13 6.831 4.469 -4.972 1.00 2.30 H new ATOM 0 HD13 LEU A 13 7.688 3.536 -6.221 1.00 2.30 H new ATOM 0 HD21 LEU A 13 7.280 5.597 -8.465 1.00 2.53 H new ATOM 0 HD22 LEU A 13 7.015 3.849 -8.667 1.00 2.53 H new ATOM 0 HD23 LEU A 13 5.712 4.997 -9.056 1.00 2.53 H new ATOM 241 N ARG A 14 2.377 4.298 -4.333 1.00 0.85 N ATOM 242 CA ARG A 14 1.277 5.229 -4.107 1.00 0.78 C ATOM 243 C ARG A 14 1.653 6.346 -3.147 1.00 0.70 C ATOM 244 O ARG A 14 1.199 7.474 -3.328 1.00 1.17 O ATOM 245 CB ARG A 14 0.059 4.501 -3.552 1.00 0.82 C ATOM 246 CG ARG A 14 -1.003 4.165 -4.582 1.00 1.09 C ATOM 247 CD ARG A 14 -1.536 5.408 -5.273 1.00 1.35 C ATOM 248 NE ARG A 14 -2.569 5.090 -6.257 1.00 1.91 N ATOM 249 CZ ARG A 14 -3.325 6.008 -6.856 1.00 2.53 C ATOM 250 NH1 ARG A 14 -3.172 7.294 -6.556 1.00 2.74 N ATOM 251 NH2 ARG A 14 -4.230 5.642 -7.755 1.00 3.29 N ATOM 0 H ARG A 14 2.343 3.458 -3.756 1.00 0.85 H new ATOM 0 HA ARG A 14 1.044 5.669 -5.077 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.390 3.577 -3.077 1.00 0.82 H new ATOM 0 HB3 ARG A 14 -0.391 5.116 -2.773 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -0.585 3.487 -5.326 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -1.825 3.639 -4.097 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -1.944 6.090 -4.527 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -0.715 5.929 -5.766 1.00 1.35 H new ATOM 0 HE ARG A 14 -2.719 4.110 -6.498 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -2.475 7.578 -5.867 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -3.751 7.997 -7.015 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -4.347 4.656 -7.988 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -4.808 6.347 -8.213 1.00 3.29 H new ATOM 265 N THR A 15 2.449 6.017 -2.122 1.00 0.64 N ATOM 266 CA THR A 15 2.869 6.972 -1.090 1.00 0.80 C ATOM 267 C THR A 15 1.668 7.772 -0.586 1.00 0.76 C ATOM 268 O THR A 15 1.499 8.964 -0.865 1.00 1.63 O ATOM 269 CB THR A 15 4.055 7.877 -1.539 1.00 1.58 C ATOM 270 OG1 THR A 15 4.434 8.774 -0.485 1.00 2.32 O ATOM 271 CG2 THR A 15 3.763 8.681 -2.796 1.00 2.42 C ATOM 0 H THR A 15 2.821 5.077 -1.985 1.00 0.64 H new ATOM 0 HA THR A 15 3.263 6.397 -0.252 1.00 0.80 H new ATOM 0 HB THR A 15 4.874 7.196 -1.772 1.00 1.58 H new ATOM 0 HG1 THR A 15 4.640 8.260 0.324 1.00 2.32 H new ATOM 0 HG21 THR A 15 4.632 9.288 -3.050 1.00 2.42 H new ATOM 0 HG22 THR A 15 3.542 8.002 -3.619 1.00 2.42 H new ATOM 0 HG23 THR A 15 2.905 9.331 -2.621 1.00 2.42 H new ATOM 279 N VAL A 16 0.835 7.069 0.168 1.00 0.50 N ATOM 280 CA VAL A 16 -0.463 7.566 0.589 1.00 0.96 C ATOM 281 C VAL A 16 -1.090 6.511 1.518 1.00 0.62 C ATOM 282 O VAL A 16 -0.350 5.806 2.203 1.00 0.69 O ATOM 283 CB VAL A 16 -1.341 7.858 -0.663 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.862 6.575 -1.303 1.00 2.68 C ATOM 285 CG2 VAL A 16 -2.470 8.831 -0.340 1.00 2.46 C ATOM 0 H VAL A 16 1.045 6.130 0.507 1.00 0.50 H new ATOM 0 HA VAL A 16 -0.376 8.504 1.137 1.00 0.96 H new ATOM 0 HB VAL A 16 -0.700 8.341 -1.401 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -2.470 6.823 -2.173 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.021 5.955 -1.613 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -2.468 6.028 -0.581 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -3.062 9.012 -1.237 1.00 2.46 H new ATOM 0 HG22 VAL A 16 -3.107 8.405 0.435 1.00 2.46 H new ATOM 0 HG23 VAL A 16 -2.049 9.773 0.013 1.00 2.46 H new ATOM 295 N ILE A 17 -2.420 6.382 1.540 1.00 0.54 N ATOM 296 CA ILE A 17 -3.085 5.384 2.379 1.00 0.52 C ATOM 297 C ILE A 17 -2.576 3.983 2.030 1.00 0.50 C ATOM 298 O ILE A 17 -2.460 3.119 2.899 1.00 0.63 O ATOM 299 CB ILE A 17 -4.636 5.478 2.236 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.370 4.441 3.116 1.00 1.03 C ATOM 301 CG2 ILE A 17 -5.057 5.344 0.778 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.542 3.068 2.487 1.00 0.96 C ATOM 0 H ILE A 17 -3.056 6.956 0.986 1.00 0.54 H new ATOM 0 HA ILE A 17 -2.843 5.586 3.422 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.929 6.466 2.593 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -4.822 4.329 4.052 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.355 4.834 3.368 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -6.142 5.413 0.705 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -4.602 6.144 0.193 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -4.728 4.380 0.391 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.068 2.413 3.182 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -6.119 3.159 1.567 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -4.563 2.646 2.261 1.00 0.96 H new ATOM 314 N THR A 18 -2.248 3.790 0.758 1.00 0.57 N ATOM 315 CA THR A 18 -1.679 2.545 0.277 1.00 0.73 C ATOM 316 C THR A 18 -0.408 2.195 1.040 1.00 0.85 C ATOM 317 O THR A 18 -0.271 1.102 1.590 1.00 1.38 O ATOM 318 CB THR A 18 -1.350 2.666 -1.218 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.470 3.238 -1.908 1.00 1.01 O ATOM 320 CG2 THR A 18 -1.023 1.311 -1.819 1.00 1.26 C ATOM 0 H THR A 18 -2.371 4.496 0.033 1.00 0.57 H new ATOM 0 HA THR A 18 -2.413 1.755 0.435 1.00 0.73 H new ATOM 0 HB THR A 18 -0.476 3.308 -1.326 1.00 0.92 H new ATOM 0 HG1 THR A 18 -3.292 2.782 -1.631 1.00 1.01 H new ATOM 0 HG21 THR A 18 -0.794 1.428 -2.878 1.00 1.26 H new ATOM 0 HG22 THR A 18 -0.161 0.884 -1.307 1.00 1.26 H new ATOM 0 HG23 THR A 18 -1.879 0.646 -1.704 1.00 1.26 H new ATOM 328 N SER A 19 0.509 3.146 1.068 1.00 0.55 N ATOM 329 CA SER A 19 1.789 2.983 1.735 1.00 0.65 C ATOM 330 C SER A 19 1.662 3.068 3.259 1.00 0.57 C ATOM 331 O SER A 19 2.371 3.835 3.908 1.00 0.68 O ATOM 332 CB SER A 19 2.735 4.062 1.217 1.00 0.82 C ATOM 333 OG SER A 19 2.612 4.195 -0.184 1.00 1.58 O ATOM 0 H SER A 19 0.386 4.057 0.627 1.00 0.55 H new ATOM 0 HA SER A 19 2.179 1.990 1.512 1.00 0.65 H new ATOM 0 HB2 SER A 19 2.511 5.013 1.700 1.00 0.82 H new ATOM 0 HB3 SER A 19 3.763 3.808 1.476 1.00 0.82 H new ATOM 0 HG SER A 19 3.501 4.168 -0.595 1.00 1.58 H new ATOM 339 N HIS A 20 0.766 2.274 3.827 1.00 0.50 N ATOM 340 CA HIS A 20 0.614 2.216 5.278 1.00 0.48 C ATOM 341 C HIS A 20 1.163 0.907 5.829 1.00 0.47 C ATOM 342 O HIS A 20 2.142 0.906 6.578 1.00 0.71 O ATOM 343 CB HIS A 20 -0.849 2.399 5.693 1.00 0.51 C ATOM 344 CG HIS A 20 -1.265 3.837 5.799 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.226 4.285 6.680 1.00 1.51 N ATOM 346 CD2 HIS A 20 -0.841 4.931 5.126 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.373 5.590 6.543 1.00 1.65 C ATOM 348 NE2 HIS A 20 -1.544 6.007 5.606 1.00 1.62 N ATOM 0 H HIS A 20 0.134 1.662 3.310 1.00 0.50 H new ATOM 0 HA HIS A 20 1.190 3.039 5.702 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.490 1.896 4.969 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.010 1.911 6.654 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -0.087 4.953 4.353 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.056 6.211 7.103 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -1.442 6.971 5.290 1.00 1.62 H new ATOM 357 N ILE A 21 0.550 -0.206 5.456 1.00 0.43 N ATOM 358 CA ILE A 21 1.010 -1.506 5.918 1.00 0.57 C ATOM 359 C ILE A 21 1.336 -2.400 4.734 1.00 0.70 C ATOM 360 O ILE A 21 0.631 -3.362 4.456 1.00 1.77 O ATOM 361 CB ILE A 21 -0.020 -2.198 6.840 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.431 -2.117 6.246 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.017 -1.577 8.229 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.466 -2.888 7.035 1.00 2.22 C ATOM 0 H ILE A 21 -0.262 -0.236 4.839 1.00 0.43 H new ATOM 0 HA ILE A 21 1.912 -1.339 6.506 1.00 0.57 H new ATOM 0 HB ILE A 21 0.247 -3.252 6.923 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -1.733 -1.071 6.191 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -1.408 -2.497 5.224 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.713 -2.073 8.869 1.00 1.22 H new ATOM 0 HG22 ILE A 21 1.013 -1.697 8.655 1.00 1.22 H new ATOM 0 HG23 ILE A 21 -0.223 -0.516 8.160 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -3.440 -2.785 6.556 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -2.188 -3.941 7.069 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -2.518 -2.494 8.050 1.00 2.22 H new ATOM 376 N ASP A 22 2.434 -2.075 4.061 1.00 0.64 N ATOM 377 CA ASP A 22 2.823 -2.743 2.820 1.00 0.61 C ATOM 378 C ASP A 22 3.350 -4.150 3.081 1.00 0.59 C ATOM 379 O ASP A 22 3.147 -4.718 4.156 1.00 0.70 O ATOM 380 CB ASP A 22 3.901 -1.920 2.096 1.00 0.83 C ATOM 381 CG ASP A 22 5.274 -2.010 2.745 1.00 1.46 C ATOM 382 OD1 ASP A 22 5.352 -1.958 3.991 1.00 1.93 O ATOM 383 OD2 ASP A 22 6.278 -2.110 2.015 1.00 2.12 O ATOM 0 H ASP A 22 3.080 -1.343 4.358 1.00 0.64 H new ATOM 0 HA ASP A 22 1.934 -2.822 2.195 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.974 -2.261 1.063 1.00 0.83 H new ATOM 0 HB3 ASP A 22 3.590 -0.876 2.066 1.00 0.83 H new ATOM 388 N LYS A 23 4.049 -4.700 2.095 1.00 0.60 N ATOM 389 CA LYS A 23 4.688 -6.002 2.240 1.00 0.70 C ATOM 390 C LYS A 23 5.942 -5.913 3.111 1.00 0.74 C ATOM 391 O LYS A 23 6.794 -6.804 3.080 1.00 1.03 O ATOM 392 CB LYS A 23 5.028 -6.607 0.866 1.00 0.89 C ATOM 393 CG LYS A 23 5.308 -5.584 -0.231 1.00 1.00 C ATOM 394 CD LYS A 23 6.479 -4.680 0.106 1.00 1.32 C ATOM 395 CE LYS A 23 6.594 -3.531 -0.881 1.00 1.39 C ATOM 396 NZ LYS A 23 7.074 -3.979 -2.216 1.00 1.96 N ATOM 0 H LYS A 23 4.188 -4.263 1.184 1.00 0.60 H new ATOM 0 HA LYS A 23 3.977 -6.661 2.739 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.901 -7.251 0.974 1.00 0.89 H new ATOM 0 HB3 LYS A 23 4.200 -7.242 0.549 1.00 0.89 H new ATOM 0 HG2 LYS A 23 5.512 -6.105 -1.166 1.00 1.00 H new ATOM 0 HG3 LYS A 23 4.418 -4.976 -0.393 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.357 -4.285 1.114 1.00 1.32 H new ATOM 0 HD3 LYS A 23 7.402 -5.260 0.101 1.00 1.32 H new ATOM 0 HE2 LYS A 23 5.622 -3.050 -0.990 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.278 -2.781 -0.484 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 7.136 -3.161 -2.855 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 8.013 -4.415 -2.119 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 6.408 -4.675 -2.609 1.00 1.96 H new ATOM 410 N VAL A 24 6.041 -4.826 3.879 1.00 0.82 N ATOM 411 CA VAL A 24 7.121 -4.624 4.840 1.00 1.06 C ATOM 412 C VAL A 24 8.434 -4.348 4.114 1.00 1.27 C ATOM 413 O VAL A 24 9.424 -5.066 4.267 1.00 2.02 O ATOM 414 CB VAL A 24 7.274 -5.824 5.815 1.00 1.63 C ATOM 415 CG1 VAL A 24 8.274 -5.513 6.920 1.00 2.33 C ATOM 416 CG2 VAL A 24 5.930 -6.202 6.419 1.00 2.70 C ATOM 0 H VAL A 24 5.370 -4.059 3.850 1.00 0.82 H new ATOM 0 HA VAL A 24 6.860 -3.755 5.444 1.00 1.06 H new ATOM 0 HB VAL A 24 7.652 -6.669 5.240 1.00 1.63 H new ATOM 0 HG11 VAL A 24 8.359 -6.372 7.586 1.00 2.33 H new ATOM 0 HG12 VAL A 24 9.247 -5.297 6.480 1.00 2.33 H new ATOM 0 HG13 VAL A 24 7.932 -4.647 7.487 1.00 2.33 H new ATOM 0 HG21 VAL A 24 6.060 -7.044 7.098 1.00 2.70 H new ATOM 0 HG22 VAL A 24 5.526 -5.352 6.968 1.00 2.70 H new ATOM 0 HG23 VAL A 24 5.239 -6.481 5.623 1.00 2.70 H new ATOM 426 N LEU A 25 8.421 -3.315 3.288 1.00 1.55 N ATOM 427 CA LEU A 25 9.616 -2.885 2.597 1.00 2.24 C ATOM 428 C LEU A 25 9.754 -1.368 2.674 1.00 1.74 C ATOM 429 O LEU A 25 10.698 -0.854 3.273 1.00 1.88 O ATOM 430 CB LEU A 25 9.562 -3.338 1.144 1.00 3.36 C ATOM 431 CG LEU A 25 10.883 -3.810 0.545 1.00 4.37 C ATOM 432 CD1 LEU A 25 10.637 -4.339 -0.850 1.00 4.95 C ATOM 433 CD2 LEU A 25 11.913 -2.691 0.517 1.00 5.09 C ATOM 0 H LEU A 25 7.591 -2.760 3.082 1.00 1.55 H new ATOM 0 HA LEU A 25 10.485 -3.335 3.077 1.00 2.24 H new ATOM 0 HB2 LEU A 25 8.838 -4.149 1.063 1.00 3.36 H new ATOM 0 HB3 LEU A 25 9.185 -2.513 0.540 1.00 3.36 H new ATOM 0 HG LEU A 25 11.285 -4.605 1.172 1.00 4.37 H new ATOM 0 HD11 LEU A 25 11.579 -4.678 -1.282 1.00 4.95 H new ATOM 0 HD12 LEU A 25 9.938 -5.174 -0.804 1.00 4.95 H new ATOM 0 HD13 LEU A 25 10.217 -3.547 -1.470 1.00 4.95 H new ATOM 0 HD21 LEU A 25 12.842 -3.062 0.084 1.00 5.09 H new ATOM 0 HD22 LEU A 25 11.536 -1.865 -0.086 1.00 5.09 H new ATOM 0 HD23 LEU A 25 12.100 -2.343 1.533 1.00 5.09 H new ATOM 445 N ARG A 26 8.795 -0.651 2.097 1.00 1.41 N ATOM 446 CA ARG A 26 8.879 0.804 2.035 1.00 1.51 C ATOM 447 C ARG A 26 7.502 1.470 1.976 1.00 1.64 C ATOM 448 O ARG A 26 7.095 1.996 0.941 1.00 2.00 O ATOM 449 CB ARG A 26 9.762 1.251 0.850 1.00 1.83 C ATOM 450 CG ARG A 26 9.733 0.326 -0.372 1.00 1.85 C ATOM 451 CD ARG A 26 8.485 0.507 -1.225 1.00 1.63 C ATOM 452 NE ARG A 26 8.385 1.858 -1.771 1.00 1.93 N ATOM 453 CZ ARG A 26 7.253 2.399 -2.212 1.00 2.37 C ATOM 454 NH1 ARG A 26 6.136 1.683 -2.227 1.00 2.64 N ATOM 455 NH2 ARG A 26 7.244 3.651 -2.648 1.00 2.82 N ATOM 0 H ARG A 26 7.959 -1.049 1.670 1.00 1.41 H new ATOM 0 HA ARG A 26 9.347 1.135 2.962 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.447 2.247 0.539 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.792 1.336 1.197 1.00 1.83 H new ATOM 0 HG2 ARG A 26 10.615 0.514 -0.984 1.00 1.85 H new ATOM 0 HG3 ARG A 26 9.791 -0.710 -0.038 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.497 -0.214 -2.042 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.601 0.293 -0.624 1.00 1.63 H new ATOM 0 HE ARG A 26 9.235 2.420 -1.817 1.00 1.93 H new ATOM 0 HH11 ARG A 26 6.145 0.717 -1.900 1.00 2.64 H new ATOM 0 HH12 ARG A 26 5.268 2.099 -2.565 1.00 2.64 H new ATOM 0 HH21 ARG A 26 8.105 4.198 -2.645 1.00 2.82 H new ATOM 0 HH22 ARG A 26 6.376 4.067 -2.986 1.00 2.82 H new ATOM 469 N PRO A 27 6.757 1.465 3.089 1.00 1.82 N ATOM 470 CA PRO A 27 5.496 2.185 3.173 1.00 2.18 C ATOM 471 C PRO A 27 5.717 3.667 3.483 1.00 2.21 C ATOM 472 O PRO A 27 5.606 4.105 4.630 1.00 2.91 O ATOM 473 CB PRO A 27 4.767 1.486 4.314 1.00 2.63 C ATOM 474 CG PRO A 27 5.847 0.984 5.209 1.00 2.44 C ATOM 475 CD PRO A 27 7.068 0.757 4.346 1.00 2.12 C ATOM 0 HA PRO A 27 4.938 2.169 2.237 1.00 2.18 H new ATOM 0 HB2 PRO A 27 4.106 2.174 4.841 1.00 2.63 H new ATOM 0 HB3 PRO A 27 4.148 0.668 3.945 1.00 2.63 H new ATOM 0 HG2 PRO A 27 6.061 1.706 5.997 1.00 2.44 H new ATOM 0 HG3 PRO A 27 5.543 0.058 5.698 1.00 2.44 H new ATOM 0 HD2 PRO A 27 7.968 1.155 4.816 1.00 2.12 H new ATOM 0 HD3 PRO A 27 7.242 -0.305 4.173 1.00 2.12 H new ATOM 483 N GLN A 28 6.022 4.434 2.445 1.00 1.96 N ATOM 484 CA GLN A 28 6.341 5.850 2.588 1.00 2.29 C ATOM 485 C GLN A 28 5.069 6.699 2.617 1.00 3.32 C ATOM 486 O GLN A 28 4.956 7.712 1.926 1.00 3.84 O ATOM 487 CB GLN A 28 7.263 6.303 1.449 1.00 2.02 C ATOM 488 CG GLN A 28 6.693 6.049 0.063 1.00 1.77 C ATOM 489 CD GLN A 28 7.532 6.666 -1.037 1.00 2.47 C ATOM 490 OE1 GLN A 28 8.430 6.032 -1.585 1.00 3.10 O ATOM 491 NE2 GLN A 28 7.244 7.914 -1.361 1.00 3.03 N ATOM 0 H GLN A 28 6.056 4.095 1.484 1.00 1.96 H new ATOM 0 HA GLN A 28 6.860 5.989 3.537 1.00 2.29 H new ATOM 0 HB2 GLN A 28 7.465 7.368 1.559 1.00 2.02 H new ATOM 0 HB3 GLN A 28 8.218 5.786 1.540 1.00 2.02 H new ATOM 0 HG2 GLN A 28 6.618 4.974 -0.103 1.00 1.77 H new ATOM 0 HG3 GLN A 28 5.681 6.451 0.012 1.00 1.77 H new ATOM 0 HE21 GLN A 28 6.490 8.405 -0.881 1.00 3.03 H new ATOM 0 HE22 GLN A 28 7.776 8.387 -2.092 1.00 3.03 H new ATOM 500 N GLY A 29 4.106 6.259 3.403 1.00 3.92 N ATOM 501 CA GLY A 29 2.879 7.008 3.575 1.00 5.14 C ATOM 502 C GLY A 29 2.468 7.075 5.029 1.00 5.87 C ATOM 503 O GLY A 29 3.359 7.027 5.903 1.00 6.29 O ATOM 504 OXT GLY A 29 1.258 7.166 5.310 1.00 6.29 O ATOM 0 H GLY A 29 4.150 5.388 3.932 1.00 3.92 H new ATOM 0 HA2 GLY A 29 3.011 8.018 3.186 1.00 5.14 H new ATOM 0 HA3 GLY A 29 2.084 6.544 2.992 1.00 5.14 H new TER 508 GLY A 29