USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=9 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 19 SER OG : rot 90:sc= -0.387 USER MOD Set 1.2: A 28 GLN : amide:sc= -3.09! X(o=-3.5!,f=-3.8) USER MOD Single : A 1 ARG N :NH3+ -119:sc= -0.353 (180deg=-0.44) USER MOD Single : A 2 LYS NZ :NH3+ 171:sc=-0.00322 (180deg=-0.136) USER MOD Single : A 4 ASN : amide:sc= -0.0231 K(o=-0.023,f=-0.91) USER MOD Single : A 8 LYS NZ :NH3+ -118:sc= 0.294 (180deg=-0.00977) USER MOD Single : A 10 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0166) USER MOD Single : A 12 LYS NZ :NH3+ -151:sc= 1.25 (180deg=0.684) USER MOD Single : A 15 THR OG1 : rot 12:sc= 0.677 USER MOD Single : A 18 THR OG1 : rot -42:sc= 0.857 USER MOD Single : A 20 HIS : no HD1:sc= -1.16 K(o=-1.2,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0288) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.197 2.158 3.768 1.00 3.61 N ATOM 2 CA ARG A 1 -12.301 1.957 2.805 1.00 3.31 C ATOM 3 C ARG A 1 -11.764 1.722 1.393 1.00 2.57 C ATOM 4 O ARG A 1 -12.333 2.205 0.413 1.00 3.03 O ATOM 5 CB ARG A 1 -13.228 3.174 2.817 1.00 4.11 C ATOM 6 CG ARG A 1 -13.935 3.381 4.146 1.00 4.75 C ATOM 7 CD ARG A 1 -14.740 4.667 4.157 1.00 5.42 C ATOM 8 NE ARG A 1 -15.793 4.672 3.144 1.00 5.64 N ATOM 9 CZ ARG A 1 -16.247 5.774 2.552 1.00 6.43 C ATOM 10 NH1 ARG A 1 -15.740 6.961 2.867 1.00 7.05 N ATOM 11 NH2 ARG A 1 -17.212 5.689 1.650 1.00 6.88 N ATOM 0 H1 ARG A 1 -11.230 1.415 4.494 1.00 3.61 H new ATOM 0 H2 ARG A 1 -10.287 2.112 3.267 1.00 3.61 H new ATOM 0 H3 ARG A 1 -11.296 3.089 4.221 1.00 3.61 H new ATOM 0 HA ARG A 1 -12.861 1.072 3.106 1.00 3.31 H new ATOM 0 HB2 ARG A 1 -12.648 4.066 2.580 1.00 4.11 H new ATOM 0 HB3 ARG A 1 -13.974 3.061 2.031 1.00 4.11 H new ATOM 0 HG2 ARG A 1 -14.595 2.536 4.343 1.00 4.75 H new ATOM 0 HG3 ARG A 1 -13.199 3.405 4.950 1.00 4.75 H new ATOM 0 HD2 ARG A 1 -15.186 4.805 5.142 1.00 5.42 H new ATOM 0 HD3 ARG A 1 -14.073 5.512 3.988 1.00 5.42 H new ATOM 0 HE ARG A 1 -16.204 3.778 2.875 1.00 5.64 H new ATOM 0 HH11 ARG A 1 -15.000 7.030 3.565 1.00 7.05 H new ATOM 0 HH12 ARG A 1 -16.091 7.803 2.411 1.00 7.05 H new ATOM 0 HH21 ARG A 1 -17.607 4.780 1.410 1.00 6.88 H new ATOM 0 HH22 ARG A 1 -17.561 6.533 1.195 1.00 6.88 H new ATOM 27 N LYS A 2 -10.667 0.974 1.290 1.00 2.07 N ATOM 28 CA LYS A 2 -10.091 0.638 -0.007 1.00 1.95 C ATOM 29 C LYS A 2 -9.777 -0.851 -0.084 1.00 1.65 C ATOM 30 O LYS A 2 -10.270 -1.643 0.722 1.00 1.89 O ATOM 31 CB LYS A 2 -8.815 1.443 -0.289 1.00 2.32 C ATOM 32 CG LYS A 2 -9.037 2.939 -0.403 1.00 2.94 C ATOM 33 CD LYS A 2 -8.114 3.558 -1.441 1.00 3.78 C ATOM 34 CE LYS A 2 -8.399 5.039 -1.630 1.00 4.77 C ATOM 35 NZ LYS A 2 -8.227 5.808 -0.370 1.00 5.53 N ATOM 0 H LYS A 2 -10.161 0.591 2.089 1.00 2.07 H new ATOM 0 HA LYS A 2 -10.833 0.895 -0.763 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -8.096 1.253 0.508 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -8.368 1.082 -1.215 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -10.075 3.135 -0.673 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -8.865 3.409 0.565 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -7.077 3.423 -1.134 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -8.235 3.039 -2.392 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -7.733 5.441 -2.393 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -9.418 5.168 -1.996 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -8.281 6.826 -0.575 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -8.979 5.549 0.300 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -7.300 5.588 0.048 1.00 5.53 H new ATOM 49 N CYS A 3 -8.961 -1.220 -1.056 1.00 1.55 N ATOM 50 CA CYS A 3 -8.577 -2.607 -1.267 1.00 1.38 C ATOM 51 C CYS A 3 -7.466 -3.036 -0.303 1.00 1.24 C ATOM 52 O CYS A 3 -7.134 -2.319 0.646 1.00 2.20 O ATOM 53 CB CYS A 3 -8.124 -2.786 -2.717 1.00 1.52 C ATOM 54 SG CYS A 3 -8.008 -1.221 -3.658 1.00 1.84 S ATOM 0 H CYS A 3 -8.546 -0.568 -1.721 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.441 -3.242 -1.069 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -7.150 -3.276 -2.725 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -8.821 -3.453 -3.225 1.00 1.52 H new ATOM 59 N ASN A 4 -6.901 -4.210 -0.545 1.00 0.70 N ATOM 60 CA ASN A 4 -5.826 -4.734 0.284 1.00 0.87 C ATOM 61 C ASN A 4 -4.492 -4.624 -0.429 1.00 0.68 C ATOM 62 O ASN A 4 -3.912 -3.540 -0.496 1.00 1.02 O ATOM 63 CB ASN A 4 -6.106 -6.185 0.685 1.00 1.25 C ATOM 64 CG ASN A 4 -7.218 -6.300 1.708 1.00 2.18 C ATOM 65 OD1 ASN A 4 -7.375 -5.438 2.576 1.00 2.90 O ATOM 66 ND2 ASN A 4 -8.005 -7.356 1.610 1.00 2.72 N ATOM 0 H ASN A 4 -7.172 -4.822 -1.315 1.00 0.70 H new ATOM 0 HA ASN A 4 -5.777 -4.133 1.192 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -6.372 -6.759 -0.203 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -5.197 -6.629 1.090 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -8.776 -7.480 2.267 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -7.842 -8.047 0.878 1.00 2.72 H new ATOM 73 N PHE A 5 -4.016 -5.726 -0.986 1.00 0.48 N ATOM 74 CA PHE A 5 -2.700 -5.748 -1.597 1.00 0.38 C ATOM 75 C PHE A 5 -2.657 -4.866 -2.841 1.00 0.34 C ATOM 76 O PHE A 5 -3.613 -4.808 -3.616 1.00 0.42 O ATOM 77 CB PHE A 5 -2.263 -7.185 -1.903 1.00 0.52 C ATOM 78 CG PHE A 5 -3.263 -7.993 -2.690 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.425 -7.801 -4.052 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.042 -8.948 -2.057 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.342 -8.543 -4.768 1.00 1.41 C ATOM 82 CE2 PHE A 5 -4.961 -9.694 -2.768 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.111 -9.491 -4.125 1.00 1.62 C ATOM 0 H PHE A 5 -4.520 -6.612 -1.027 1.00 0.48 H new ATOM 0 HA PHE A 5 -1.987 -5.335 -0.884 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.324 -7.155 -2.456 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.062 -7.697 -0.962 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -2.825 -7.061 -4.561 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -3.929 -9.111 -0.995 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.458 -8.382 -5.830 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -5.562 -10.436 -2.263 1.00 1.54 H new ATOM 0 HZ PHE A 5 -5.829 -10.073 -4.683 1.00 1.62 H new ATOM 93 N LEU A 6 -1.540 -4.165 -2.996 1.00 0.36 N ATOM 94 CA LEU A 6 -1.356 -3.186 -4.065 1.00 0.46 C ATOM 95 C LEU A 6 -2.426 -2.101 -3.974 1.00 0.51 C ATOM 96 O LEU A 6 -3.012 -1.715 -4.982 1.00 0.70 O ATOM 97 CB LEU A 6 -1.404 -3.834 -5.465 1.00 0.50 C ATOM 98 CG LEU A 6 -0.246 -4.775 -5.840 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.103 -4.161 -5.499 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.407 -6.136 -5.183 1.00 0.60 C ATOM 0 H LEU A 6 -0.731 -4.259 -2.381 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.367 -2.749 -3.931 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.336 -4.394 -5.547 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.445 -3.036 -6.206 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.280 -4.919 -6.920 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.898 -4.853 -5.777 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.226 -3.227 -6.047 1.00 0.65 H new ATOM 0 HD13 LEU A 6 1.152 -3.963 -4.428 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.427 -6.778 -5.467 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.421 -6.018 -4.100 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.342 -6.590 -5.510 1.00 0.60 H new ATOM 112 N CYS A 7 -2.676 -1.603 -2.766 1.00 0.44 N ATOM 113 CA CYS A 7 -3.746 -0.621 -2.562 1.00 0.51 C ATOM 114 C CYS A 7 -3.652 0.000 -1.171 1.00 0.51 C ATOM 115 O CYS A 7 -3.804 1.209 -0.998 1.00 0.75 O ATOM 116 CB CYS A 7 -5.109 -1.300 -2.749 1.00 0.54 C ATOM 117 SG CYS A 7 -6.538 -0.171 -2.721 1.00 1.35 S ATOM 0 H CYS A 7 -2.162 -1.856 -1.922 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.636 0.176 -3.297 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.105 -1.834 -3.699 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.238 -2.046 -1.964 1.00 0.54 H new ATOM 122 N LYS A 8 -3.396 -0.852 -0.198 1.00 0.44 N ATOM 123 CA LYS A 8 -3.218 -0.458 1.195 1.00 0.43 C ATOM 124 C LYS A 8 -2.206 -1.410 1.815 1.00 0.55 C ATOM 125 O LYS A 8 -1.444 -1.064 2.719 1.00 1.05 O ATOM 126 CB LYS A 8 -4.572 -0.495 1.915 1.00 0.47 C ATOM 127 CG LYS A 8 -4.503 -0.299 3.422 1.00 0.60 C ATOM 128 CD LYS A 8 -5.796 0.299 3.971 1.00 0.84 C ATOM 129 CE LYS A 8 -7.045 -0.344 3.372 1.00 1.55 C ATOM 130 NZ LYS A 8 -7.128 -1.803 3.650 1.00 2.26 N ATOM 0 H LYS A 8 -3.303 -1.856 -0.351 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.842 0.561 1.282 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.213 0.278 1.492 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.050 -1.453 1.710 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.310 -1.257 3.906 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -3.666 0.355 3.666 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -5.815 0.180 5.054 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -5.811 1.370 3.768 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -7.931 0.149 3.773 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -7.051 -0.183 2.294 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -7.110 -2.329 2.753 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -6.319 -2.091 4.237 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -8.013 -2.010 4.155 1.00 2.26 H new ATOM 144 N LEU A 9 -2.226 -2.623 1.291 1.00 0.36 N ATOM 145 CA LEU A 9 -1.165 -3.585 1.489 1.00 0.54 C ATOM 146 C LEU A 9 -0.322 -3.641 0.217 1.00 0.71 C ATOM 147 O LEU A 9 -0.507 -2.814 -0.675 1.00 1.52 O ATOM 148 CB LEU A 9 -1.735 -4.974 1.790 1.00 0.55 C ATOM 149 CG LEU A 9 -2.422 -5.145 3.149 1.00 0.77 C ATOM 150 CD1 LEU A 9 -3.806 -4.525 3.138 1.00 1.04 C ATOM 151 CD2 LEU A 9 -2.499 -6.618 3.521 1.00 1.17 C ATOM 0 H LEU A 9 -2.990 -2.968 0.710 1.00 0.36 H new ATOM 0 HA LEU A 9 -0.556 -3.279 2.339 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -2.453 -5.226 1.009 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -0.924 -5.699 1.723 1.00 0.55 H new ATOM 0 HG LEU A 9 -1.826 -4.627 3.901 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -4.273 -4.660 4.114 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -3.726 -3.460 2.918 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -4.415 -5.009 2.375 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -2.989 -6.724 4.489 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -3.070 -7.155 2.764 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -1.492 -7.032 3.577 1.00 1.17 H new ATOM 163 N LYS A 10 0.472 -4.706 0.101 1.00 0.46 N ATOM 164 CA LYS A 10 1.579 -4.850 -0.866 1.00 0.57 C ATOM 165 C LYS A 10 2.319 -3.539 -1.194 1.00 0.77 C ATOM 166 O LYS A 10 3.475 -3.404 -0.817 1.00 1.83 O ATOM 167 CB LYS A 10 1.102 -5.517 -2.146 1.00 0.67 C ATOM 168 CG LYS A 10 2.226 -6.185 -2.919 1.00 1.07 C ATOM 169 CD LYS A 10 2.762 -7.412 -2.195 1.00 1.20 C ATOM 170 CE LYS A 10 1.750 -8.548 -2.174 1.00 1.11 C ATOM 171 NZ LYS A 10 1.613 -9.202 -3.502 1.00 1.42 N ATOM 0 H LYS A 10 0.364 -5.527 0.697 1.00 0.46 H new ATOM 0 HA LYS A 10 2.308 -5.487 -0.366 1.00 0.57 H new ATOM 0 HB2 LYS A 10 0.344 -6.261 -1.901 1.00 0.67 H new ATOM 0 HB3 LYS A 10 0.624 -4.772 -2.782 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.866 -6.475 -3.906 1.00 1.07 H new ATOM 0 HG3 LYS A 10 3.036 -5.471 -3.072 1.00 1.07 H new ATOM 0 HD2 LYS A 10 3.677 -7.750 -2.682 1.00 1.20 H new ATOM 0 HD3 LYS A 10 3.026 -7.143 -1.172 1.00 1.20 H new ATOM 0 HE2 LYS A 10 2.054 -9.290 -1.435 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.780 -8.163 -1.859 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.978 -10.022 -3.421 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 1.217 -8.524 -4.184 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 2.547 -9.519 -3.831 1.00 1.42 H new ATOM 185 N GLU A 11 1.652 -2.621 -1.922 1.00 0.65 N ATOM 186 CA GLU A 11 2.196 -1.301 -2.309 1.00 0.62 C ATOM 187 C GLU A 11 2.817 -1.358 -3.712 1.00 0.73 C ATOM 188 O GLU A 11 3.374 -2.383 -4.113 1.00 1.08 O ATOM 189 CB GLU A 11 3.215 -0.788 -1.277 1.00 1.17 C ATOM 190 CG GLU A 11 3.246 0.717 -1.078 1.00 2.19 C ATOM 191 CD GLU A 11 3.676 1.471 -2.304 1.00 3.07 C ATOM 192 OE1 GLU A 11 4.834 1.307 -2.736 1.00 3.65 O ATOM 193 OE2 GLU A 11 2.837 2.204 -2.873 1.00 3.61 O ATOM 0 H GLU A 11 0.704 -2.778 -2.264 1.00 0.65 H new ATOM 0 HA GLU A 11 1.367 -0.594 -2.331 1.00 0.62 H new ATOM 0 HB2 GLU A 11 3.002 -1.259 -0.317 1.00 1.17 H new ATOM 0 HB3 GLU A 11 4.209 -1.117 -1.580 1.00 1.17 H new ATOM 0 HG2 GLU A 11 2.254 1.057 -0.780 1.00 2.19 H new ATOM 0 HG3 GLU A 11 3.924 0.954 -0.258 1.00 2.19 H new ATOM 200 N LYS A 12 2.720 -0.250 -4.459 1.00 0.81 N ATOM 201 CA LYS A 12 3.175 -0.213 -5.851 1.00 1.17 C ATOM 202 C LYS A 12 3.754 1.160 -6.226 1.00 1.32 C ATOM 203 O LYS A 12 3.630 1.605 -7.372 1.00 2.11 O ATOM 204 CB LYS A 12 2.025 -0.570 -6.806 1.00 1.38 C ATOM 205 CG LYS A 12 0.959 0.508 -6.971 1.00 1.40 C ATOM 206 CD LYS A 12 -0.203 0.353 -6.003 1.00 1.23 C ATOM 207 CE LYS A 12 -1.375 1.202 -6.467 1.00 1.45 C ATOM 208 NZ LYS A 12 -2.641 0.873 -5.761 1.00 1.86 N ATOM 0 H LYS A 12 2.331 0.630 -4.121 1.00 0.81 H new ATOM 0 HA LYS A 12 3.969 -0.953 -5.950 1.00 1.17 H new ATOM 0 HB2 LYS A 12 2.445 -0.796 -7.786 1.00 1.38 H new ATOM 0 HB3 LYS A 12 1.545 -1.481 -6.447 1.00 1.38 H new ATOM 0 HG2 LYS A 12 1.416 1.487 -6.827 1.00 1.40 H new ATOM 0 HG3 LYS A 12 0.579 0.481 -7.992 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -0.501 -0.694 -5.943 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.103 0.655 -5.001 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -1.140 2.255 -6.310 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -1.516 1.064 -7.539 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -3.449 1.073 -6.385 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -2.643 -0.135 -5.504 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -2.718 1.450 -4.899 1.00 1.86 H new ATOM 222 N LEU A 13 4.400 1.810 -5.263 1.00 1.21 N ATOM 223 CA LEU A 13 4.934 3.160 -5.433 1.00 1.25 C ATOM 224 C LEU A 13 3.787 4.152 -5.615 1.00 1.08 C ATOM 225 O LEU A 13 3.730 4.906 -6.591 1.00 1.49 O ATOM 226 CB LEU A 13 5.922 3.229 -6.610 1.00 1.56 C ATOM 227 CG LEU A 13 6.628 4.577 -6.802 1.00 1.95 C ATOM 228 CD1 LEU A 13 7.453 4.936 -5.577 1.00 2.30 C ATOM 229 CD2 LEU A 13 7.502 4.546 -8.046 1.00 2.53 C ATOM 0 H LEU A 13 4.569 1.415 -4.338 1.00 1.21 H new ATOM 0 HA LEU A 13 5.489 3.428 -4.534 1.00 1.25 H new ATOM 0 HB2 LEU A 13 6.680 2.458 -6.471 1.00 1.56 H new ATOM 0 HB3 LEU A 13 5.385 2.986 -7.527 1.00 1.56 H new ATOM 0 HG LEU A 13 5.866 5.346 -6.933 1.00 1.95 H new ATOM 0 HD11 LEU A 13 7.944 5.896 -5.737 1.00 2.30 H new ATOM 0 HD12 LEU A 13 6.801 5.003 -4.706 1.00 2.30 H new ATOM 0 HD13 LEU A 13 8.207 4.167 -5.408 1.00 2.30 H new ATOM 0 HD21 LEU A 13 7.996 5.510 -8.168 1.00 2.53 H new ATOM 0 HD22 LEU A 13 8.254 3.764 -7.943 1.00 2.53 H new ATOM 0 HD23 LEU A 13 6.884 4.342 -8.920 1.00 2.53 H new ATOM 241 N ARG A 14 2.855 4.121 -4.674 1.00 0.85 N ATOM 242 CA ARG A 14 1.703 5.007 -4.709 1.00 0.78 C ATOM 243 C ARG A 14 1.797 6.063 -3.609 1.00 0.70 C ATOM 244 O ARG A 14 1.165 7.117 -3.711 1.00 1.17 O ATOM 245 CB ARG A 14 0.411 4.197 -4.564 1.00 0.82 C ATOM 246 CG ARG A 14 -0.852 4.986 -4.883 1.00 1.09 C ATOM 247 CD ARG A 14 -0.841 5.488 -6.319 1.00 1.35 C ATOM 248 NE ARG A 14 -2.075 6.182 -6.678 1.00 1.91 N ATOM 249 CZ ARG A 14 -2.196 6.963 -7.750 1.00 2.53 C ATOM 250 NH1 ARG A 14 -1.150 7.170 -8.544 1.00 2.74 N ATOM 251 NH2 ARG A 14 -3.359 7.538 -8.030 1.00 3.29 N ATOM 0 H ARG A 14 2.875 3.489 -3.874 1.00 0.85 H new ATOM 0 HA ARG A 14 1.691 5.520 -5.671 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.462 3.330 -5.222 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.343 3.819 -3.544 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.727 4.357 -4.722 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.938 5.831 -4.200 1.00 1.09 H new ATOM 0 HD2 ARG A 14 0.005 6.161 -6.459 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -0.692 4.645 -6.994 1.00 1.35 H new ATOM 0 HE ARG A 14 -2.889 6.062 -6.075 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -0.254 6.731 -8.332 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -1.243 7.768 -9.365 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -4.164 7.382 -7.423 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -3.448 8.135 -8.852 1.00 3.29 H new ATOM 265 N THR A 15 2.598 5.788 -2.573 1.00 0.64 N ATOM 266 CA THR A 15 2.877 6.739 -1.517 1.00 0.80 C ATOM 267 C THR A 15 1.608 7.388 -0.948 1.00 0.76 C ATOM 268 O THR A 15 1.256 8.522 -1.285 1.00 1.63 O ATOM 269 CB THR A 15 3.880 7.804 -1.989 1.00 1.58 C ATOM 270 OG1 THR A 15 3.379 8.530 -3.123 1.00 2.32 O ATOM 271 CG2 THR A 15 5.215 7.166 -2.349 1.00 2.42 C ATOM 0 H THR A 15 3.068 4.891 -2.453 1.00 0.64 H new ATOM 0 HA THR A 15 3.328 6.175 -0.700 1.00 0.80 H new ATOM 0 HB THR A 15 4.023 8.501 -1.163 1.00 1.58 H new ATOM 0 HG1 THR A 15 2.428 8.328 -3.247 1.00 2.32 H new ATOM 0 HG21 THR A 15 5.910 7.938 -2.680 1.00 2.42 H new ATOM 0 HG22 THR A 15 5.624 6.661 -1.474 1.00 2.42 H new ATOM 0 HG23 THR A 15 5.068 6.442 -3.150 1.00 2.42 H new ATOM 279 N VAL A 16 0.948 6.645 -0.072 1.00 0.50 N ATOM 280 CA VAL A 16 -0.292 7.064 0.568 1.00 0.96 C ATOM 281 C VAL A 16 -0.722 5.925 1.512 1.00 0.62 C ATOM 282 O VAL A 16 0.149 5.273 2.089 1.00 0.69 O ATOM 283 CB VAL A 16 -1.377 7.426 -0.496 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.910 6.203 -1.230 1.00 2.68 C ATOM 285 CG2 VAL A 16 -2.508 8.250 0.116 1.00 2.46 C ATOM 0 H VAL A 16 1.263 5.720 0.219 1.00 0.50 H new ATOM 0 HA VAL A 16 -0.152 7.975 1.150 1.00 0.96 H new ATOM 0 HB VAL A 16 -0.883 8.045 -1.245 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -2.661 6.513 -1.957 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.091 5.702 -1.746 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -2.361 5.517 -0.513 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -3.245 8.484 -0.652 1.00 2.46 H new ATOM 0 HG22 VAL A 16 -2.984 7.679 0.913 1.00 2.46 H new ATOM 0 HG23 VAL A 16 -2.104 9.176 0.525 1.00 2.46 H new ATOM 295 N ILE A 17 -2.017 5.658 1.682 1.00 0.54 N ATOM 296 CA ILE A 17 -2.441 4.531 2.510 1.00 0.52 C ATOM 297 C ILE A 17 -2.041 3.207 1.858 1.00 0.50 C ATOM 298 O ILE A 17 -2.094 2.151 2.483 1.00 0.63 O ATOM 299 CB ILE A 17 -3.960 4.512 2.767 1.00 0.87 C ATOM 300 CG1 ILE A 17 -4.728 4.314 1.460 1.00 1.03 C ATOM 301 CG2 ILE A 17 -4.396 5.796 3.457 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.934 3.423 1.615 1.00 0.96 C ATOM 0 H ILE A 17 -2.777 6.196 1.266 1.00 0.54 H new ATOM 0 HA ILE A 17 -1.937 4.655 3.469 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.188 3.672 3.424 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.047 5.285 1.082 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -4.060 3.885 0.714 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -5.472 5.768 3.632 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -3.876 5.892 4.410 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -4.154 6.650 2.824 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.437 3.321 0.653 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -5.618 2.440 1.965 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -6.620 3.862 2.339 1.00 0.96 H new ATOM 314 N THR A 18 -1.662 3.280 0.593 1.00 0.57 N ATOM 315 CA THR A 18 -1.129 2.143 -0.121 1.00 0.73 C ATOM 316 C THR A 18 0.150 1.672 0.548 1.00 0.85 C ATOM 317 O THR A 18 0.309 0.498 0.875 1.00 1.38 O ATOM 318 CB THR A 18 -0.852 2.536 -1.575 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.041 3.094 -2.146 1.00 1.01 O ATOM 320 CG2 THR A 18 -0.412 1.344 -2.393 1.00 1.26 C ATOM 0 H THR A 18 -1.717 4.133 0.036 1.00 0.57 H new ATOM 0 HA THR A 18 -1.854 1.330 -0.105 1.00 0.73 H new ATOM 0 HB THR A 18 -0.046 3.270 -1.586 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.818 2.566 -1.865 1.00 1.01 H new ATOM 0 HG21 THR A 18 -0.224 1.657 -3.420 1.00 1.26 H new ATOM 0 HG22 THR A 18 0.501 0.928 -1.967 1.00 1.26 H new ATOM 0 HG23 THR A 18 -1.196 0.586 -2.383 1.00 1.26 H new ATOM 328 N SER A 19 1.045 2.616 0.763 1.00 0.55 N ATOM 329 CA SER A 19 2.267 2.374 1.501 1.00 0.65 C ATOM 330 C SER A 19 2.042 2.504 3.010 1.00 0.57 C ATOM 331 O SER A 19 2.879 3.059 3.724 1.00 0.68 O ATOM 332 CB SER A 19 3.320 3.370 1.024 1.00 0.82 C ATOM 333 OG SER A 19 2.738 4.653 0.841 1.00 1.58 O ATOM 0 H SER A 19 0.944 3.575 0.430 1.00 0.55 H new ATOM 0 HA SER A 19 2.606 1.354 1.317 1.00 0.65 H new ATOM 0 HB2 SER A 19 4.129 3.431 1.752 1.00 0.82 H new ATOM 0 HB3 SER A 19 3.759 3.025 0.088 1.00 0.82 H new ATOM 0 HG SER A 19 2.798 5.162 1.677 1.00 1.58 H new ATOM 339 N HIS A 20 0.914 1.998 3.492 1.00 0.50 N ATOM 340 CA HIS A 20 0.608 2.055 4.914 1.00 0.48 C ATOM 341 C HIS A 20 0.984 0.734 5.561 1.00 0.47 C ATOM 342 O HIS A 20 1.796 0.689 6.488 1.00 0.71 O ATOM 343 CB HIS A 20 -0.875 2.351 5.142 1.00 0.51 C ATOM 344 CG HIS A 20 -1.219 2.687 6.563 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.026 1.898 7.352 1.00 1.51 N ATOM 346 CD2 HIS A 20 -0.869 3.745 7.330 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.158 2.457 8.540 1.00 1.65 C ATOM 348 NE2 HIS A 20 -1.465 3.577 8.552 1.00 1.62 N ATOM 0 H HIS A 20 0.199 1.546 2.922 1.00 0.50 H new ATOM 0 HA HIS A 20 1.185 2.862 5.367 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.172 3.181 4.501 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.460 1.485 4.833 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -0.237 4.569 7.034 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -2.736 2.063 9.363 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -1.385 4.216 9.343 1.00 1.62 H new ATOM 357 N ILE A 21 0.398 -0.342 5.056 1.00 0.43 N ATOM 358 CA ILE A 21 0.748 -1.672 5.511 1.00 0.57 C ATOM 359 C ILE A 21 1.939 -2.177 4.713 1.00 0.70 C ATOM 360 O ILE A 21 2.964 -2.537 5.300 1.00 1.77 O ATOM 361 CB ILE A 21 -0.437 -2.651 5.391 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.599 -2.164 6.262 1.00 1.53 C ATOM 363 CG2 ILE A 21 -0.010 -4.057 5.797 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.825 -3.048 6.199 1.00 2.22 C ATOM 0 H ILE A 21 -0.320 -0.316 4.332 1.00 0.43 H new ATOM 0 HA ILE A 21 1.009 -1.615 6.568 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.767 -2.686 4.353 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -1.262 -2.100 7.297 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -1.874 -1.156 5.953 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.858 -4.735 5.706 1.00 1.22 H new ATOM 0 HG22 ILE A 21 0.796 -4.395 5.145 1.00 1.22 H new ATOM 0 HG23 ILE A 21 0.338 -4.047 6.830 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -3.603 -2.637 6.842 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -3.189 -3.093 5.172 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -2.568 -4.052 6.537 1.00 2.22 H new ATOM 376 N ASP A 22 1.806 -2.174 3.376 1.00 0.64 N ATOM 377 CA ASP A 22 2.923 -2.512 2.482 1.00 0.61 C ATOM 378 C ASP A 22 3.315 -3.987 2.638 1.00 0.59 C ATOM 379 O ASP A 22 2.878 -4.661 3.573 1.00 0.70 O ATOM 380 CB ASP A 22 4.107 -1.587 2.821 1.00 0.83 C ATOM 381 CG ASP A 22 5.326 -1.755 1.935 1.00 1.46 C ATOM 382 OD1 ASP A 22 5.338 -1.202 0.827 1.00 2.12 O ATOM 383 OD2 ASP A 22 6.294 -2.419 2.363 1.00 1.93 O ATOM 0 H ASP A 22 0.938 -1.942 2.893 1.00 0.64 H new ATOM 0 HA ASP A 22 2.628 -2.366 1.443 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.770 -0.552 2.757 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.401 -1.763 3.856 1.00 0.83 H new ATOM 388 N LYS A 23 4.113 -4.506 1.709 1.00 0.60 N ATOM 389 CA LYS A 23 4.712 -5.832 1.883 1.00 0.70 C ATOM 390 C LYS A 23 5.841 -5.792 2.918 1.00 0.74 C ATOM 391 O LYS A 23 6.747 -6.628 2.897 1.00 1.03 O ATOM 392 CB LYS A 23 5.221 -6.419 0.551 1.00 0.89 C ATOM 393 CG LYS A 23 5.542 -5.393 -0.526 1.00 1.00 C ATOM 394 CD LYS A 23 6.689 -4.480 -0.136 1.00 1.32 C ATOM 395 CE LYS A 23 6.648 -3.174 -0.913 1.00 1.39 C ATOM 396 NZ LYS A 23 6.721 -3.376 -2.382 1.00 1.96 N ATOM 0 H LYS A 23 4.360 -4.038 0.837 1.00 0.60 H new ATOM 0 HA LYS A 23 3.925 -6.490 2.250 1.00 0.70 H new ATOM 0 HB2 LYS A 23 6.117 -7.007 0.750 1.00 0.89 H new ATOM 0 HB3 LYS A 23 4.469 -7.106 0.164 1.00 0.89 H new ATOM 0 HG2 LYS A 23 5.792 -5.910 -1.452 1.00 1.00 H new ATOM 0 HG3 LYS A 23 4.655 -4.792 -0.726 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.642 -4.271 0.933 1.00 1.32 H new ATOM 0 HD3 LYS A 23 7.637 -4.985 -0.321 1.00 1.32 H new ATOM 0 HE2 LYS A 23 5.729 -2.640 -0.669 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.477 -2.542 -0.596 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 6.792 -2.453 -2.856 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 7.558 -3.949 -2.612 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 5.865 -3.868 -2.708 1.00 1.96 H new ATOM 410 N VAL A 24 5.762 -4.808 3.814 1.00 0.82 N ATOM 411 CA VAL A 24 6.687 -4.653 4.931 1.00 1.06 C ATOM 412 C VAL A 24 8.128 -4.531 4.435 1.00 1.27 C ATOM 413 O VAL A 24 9.041 -5.198 4.930 1.00 2.02 O ATOM 414 CB VAL A 24 6.556 -5.812 5.947 1.00 1.63 C ATOM 415 CG1 VAL A 24 7.274 -5.473 7.247 1.00 2.33 C ATOM 416 CG2 VAL A 24 5.089 -6.127 6.215 1.00 2.70 C ATOM 0 H VAL A 24 5.042 -4.087 3.781 1.00 0.82 H new ATOM 0 HA VAL A 24 6.421 -3.730 5.447 1.00 1.06 H new ATOM 0 HB VAL A 24 7.026 -6.696 5.517 1.00 1.63 H new ATOM 0 HG11 VAL A 24 7.169 -6.302 7.947 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.331 -5.300 7.045 1.00 2.33 H new ATOM 0 HG13 VAL A 24 6.836 -4.574 7.681 1.00 2.33 H new ATOM 0 HG21 VAL A 24 5.018 -6.945 6.932 1.00 2.70 H new ATOM 0 HG22 VAL A 24 4.596 -5.244 6.621 1.00 2.70 H new ATOM 0 HG23 VAL A 24 4.603 -6.418 5.284 1.00 2.70 H new ATOM 426 N LEU A 25 8.318 -3.677 3.442 1.00 1.55 N ATOM 427 CA LEU A 25 9.640 -3.412 2.903 1.00 2.24 C ATOM 428 C LEU A 25 9.885 -1.912 2.764 1.00 1.74 C ATOM 429 O LEU A 25 10.973 -1.432 3.078 1.00 1.88 O ATOM 430 CB LEU A 25 9.838 -4.103 1.549 1.00 3.36 C ATOM 431 CG LEU A 25 9.881 -5.638 1.589 1.00 4.37 C ATOM 432 CD1 LEU A 25 10.091 -6.206 0.195 1.00 4.95 C ATOM 433 CD2 LEU A 25 10.982 -6.125 2.519 1.00 5.09 C ATOM 0 H LEU A 25 7.568 -3.153 2.991 1.00 1.55 H new ATOM 0 HA LEU A 25 10.365 -3.820 3.607 1.00 2.24 H new ATOM 0 HB2 LEU A 25 9.031 -3.797 0.883 1.00 3.36 H new ATOM 0 HB3 LEU A 25 10.768 -3.742 1.109 1.00 3.36 H new ATOM 0 HG LEU A 25 8.922 -5.989 1.971 1.00 4.37 H new ATOM 0 HD11 LEU A 25 10.118 -7.294 0.246 1.00 4.95 H new ATOM 0 HD12 LEU A 25 9.272 -5.894 -0.452 1.00 4.95 H new ATOM 0 HD13 LEU A 25 11.034 -5.838 -0.210 1.00 4.95 H new ATOM 0 HD21 LEU A 25 10.993 -7.215 2.531 1.00 5.09 H new ATOM 0 HD22 LEU A 25 11.945 -5.756 2.167 1.00 5.09 H new ATOM 0 HD23 LEU A 25 10.798 -5.753 3.527 1.00 5.09 H new ATOM 445 N ARG A 26 8.886 -1.159 2.306 1.00 1.41 N ATOM 446 CA ARG A 26 9.075 0.277 2.107 1.00 1.51 C ATOM 447 C ARG A 26 7.783 1.090 2.267 1.00 1.64 C ATOM 448 O ARG A 26 7.365 1.790 1.348 1.00 2.00 O ATOM 449 CB ARG A 26 9.717 0.533 0.734 1.00 1.83 C ATOM 450 CG ARG A 26 9.062 -0.216 -0.420 1.00 1.85 C ATOM 451 CD ARG A 26 8.123 0.670 -1.226 1.00 1.63 C ATOM 452 NE ARG A 26 8.797 1.876 -1.716 1.00 1.93 N ATOM 453 CZ ARG A 26 8.919 2.202 -3.004 1.00 2.37 C ATOM 454 NH1 ARG A 26 8.403 1.424 -3.949 1.00 2.64 N ATOM 455 NH2 ARG A 26 9.555 3.317 -3.346 1.00 2.82 N ATOM 0 H ARG A 26 7.957 -1.509 2.070 1.00 1.41 H new ATOM 0 HA ARG A 26 9.743 0.622 2.896 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.681 1.602 0.524 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.769 0.253 0.781 1.00 1.83 H new ATOM 0 HG2 ARG A 26 9.835 -0.614 -1.077 1.00 1.85 H new ATOM 0 HG3 ARG A 26 8.507 -1.068 -0.028 1.00 1.85 H new ATOM 0 HD2 ARG A 26 7.728 0.106 -2.071 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.272 0.955 -0.607 1.00 1.63 H new ATOM 0 HE ARG A 26 9.200 2.509 -1.025 1.00 1.93 H new ATOM 0 HH11 ARG A 26 7.909 0.569 -3.692 1.00 2.64 H new ATOM 0 HH12 ARG A 26 8.501 1.681 -4.931 1.00 2.64 H new ATOM 0 HH21 ARG A 26 9.949 3.921 -2.625 1.00 2.82 H new ATOM 0 HH22 ARG A 26 9.650 3.569 -4.330 1.00 2.82 H new ATOM 469 N PRO A 27 7.141 1.044 3.444 1.00 1.82 N ATOM 470 CA PRO A 27 5.973 1.880 3.722 1.00 2.18 C ATOM 471 C PRO A 27 6.367 3.344 3.898 1.00 2.21 C ATOM 472 O PRO A 27 7.521 3.649 4.213 1.00 2.91 O ATOM 473 CB PRO A 27 5.419 1.322 5.041 1.00 2.63 C ATOM 474 CG PRO A 27 6.137 0.036 5.262 1.00 2.44 C ATOM 475 CD PRO A 27 7.469 0.186 4.588 1.00 2.12 C ATOM 0 HA PRO A 27 5.250 1.855 2.907 1.00 2.18 H new ATOM 0 HB2 PRO A 27 5.593 2.015 5.864 1.00 2.63 H new ATOM 0 HB3 PRO A 27 4.342 1.165 4.979 1.00 2.63 H new ATOM 0 HG2 PRO A 27 6.259 -0.165 6.326 1.00 2.44 H new ATOM 0 HG3 PRO A 27 5.579 -0.800 4.841 1.00 2.44 H new ATOM 0 HD2 PRO A 27 8.208 0.646 5.244 1.00 2.12 H new ATOM 0 HD3 PRO A 27 7.877 -0.775 4.273 1.00 2.12 H new ATOM 483 N GLN A 28 5.418 4.250 3.694 1.00 1.96 N ATOM 484 CA GLN A 28 5.679 5.672 3.885 1.00 2.29 C ATOM 485 C GLN A 28 4.411 6.420 4.286 1.00 3.32 C ATOM 486 O GLN A 28 4.434 7.634 4.510 1.00 3.84 O ATOM 487 CB GLN A 28 6.329 6.289 2.624 1.00 2.02 C ATOM 488 CG GLN A 28 5.465 6.355 1.355 1.00 1.77 C ATOM 489 CD GLN A 28 4.447 7.483 1.379 1.00 2.47 C ATOM 490 OE1 GLN A 28 3.297 7.295 1.771 1.00 3.10 O ATOM 491 NE2 GLN A 28 4.868 8.665 0.963 1.00 3.03 N ATOM 0 H GLN A 28 4.467 4.028 3.398 1.00 1.96 H new ATOM 0 HA GLN A 28 6.388 5.775 4.706 1.00 2.29 H new ATOM 0 HB2 GLN A 28 6.649 7.302 2.869 1.00 2.02 H new ATOM 0 HB3 GLN A 28 7.228 5.718 2.392 1.00 2.02 H new ATOM 0 HG2 GLN A 28 6.114 6.479 0.488 1.00 1.77 H new ATOM 0 HG3 GLN A 28 4.943 5.406 1.229 1.00 1.77 H new ATOM 0 HE21 GLN A 28 5.830 8.781 0.645 1.00 3.03 H new ATOM 0 HE22 GLN A 28 4.231 9.461 0.960 1.00 3.03 H new ATOM 500 N GLY A 29 3.310 5.691 4.401 1.00 3.92 N ATOM 501 CA GLY A 29 2.037 6.318 4.663 1.00 5.14 C ATOM 502 C GLY A 29 1.477 5.920 6.004 1.00 5.87 C ATOM 503 O GLY A 29 0.691 6.702 6.576 1.00 6.29 O ATOM 504 OXT GLY A 29 1.810 4.819 6.484 1.00 6.29 O ATOM 0 H GLY A 29 3.279 4.675 4.317 1.00 3.92 H new ATOM 0 HA2 GLY A 29 2.152 7.401 4.625 1.00 5.14 H new ATOM 0 HA3 GLY A 29 1.330 6.045 3.879 1.00 5.14 H new TER 508 GLY A 29