USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 254 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 5 CYS SG : rot 176:sc= -3.44! USER MOD Set 1.2: A 8 CYS SG : rot -96:sc= -5.01! USER MOD Set 1.3: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 21 HIS : no HD1:sc= -11.8! C(o=-20!,f=-22!) USER MOD Set 1.5: A 25 HIS : no HE2:sc= 0.249 K(o=-20,f=-22) USER MOD Single : A 1 TYR N :NH3+ -150:sc= 0.516 (180deg=0.0652) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 174:sc= 0 (180deg=-0.0938) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.767 X(o=-0.77,f=-0.89) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.02 USER MOD Single : A 27 ASN : amide:sc= -0.0478 X(o=-0.048,f=-0.048) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -6.593 14.264 5.175 1.00 2.09 N ATOM 2 CA TYR A 1 -7.125 13.001 4.585 1.00 1.48 C ATOM 3 C TYR A 1 -7.631 13.213 3.151 1.00 1.12 C ATOM 4 O TYR A 1 -8.650 12.647 2.751 1.00 1.44 O ATOM 5 CB TYR A 1 -8.255 12.473 5.485 1.00 1.73 C ATOM 6 CG TYR A 1 -9.440 13.410 5.619 1.00 2.39 C ATOM 7 CD1 TYR A 1 -9.395 14.502 6.477 1.00 2.60 C ATOM 8 CD2 TYR A 1 -10.602 13.199 4.888 1.00 3.44 C ATOM 9 CE1 TYR A 1 -10.475 15.356 6.603 1.00 3.57 C ATOM 10 CE2 TYR A 1 -11.685 14.047 5.007 1.00 4.29 C ATOM 11 CZ TYR A 1 -11.617 15.124 5.865 1.00 4.29 C ATOM 12 OH TYR A 1 -12.693 15.971 5.987 1.00 5.32 O ATOM 0 H1 TYR A 1 -5.843 14.039 5.859 1.00 2.09 H new ATOM 0 H2 TYR A 1 -6.204 14.863 4.419 1.00 2.09 H new ATOM 0 H3 TYR A 1 -7.361 14.772 5.659 1.00 2.09 H new ATOM 0 HA TYR A 1 -6.318 12.270 4.532 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -8.604 11.520 5.087 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -7.850 12.275 6.477 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -8.502 14.687 7.055 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -10.659 12.357 4.215 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -10.425 16.200 7.275 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -12.581 13.868 4.431 1.00 4.29 H new ATOM 0 HH TYR A 1 -13.416 15.668 5.399 1.00 5.32 H new ATOM 22 N LYS A 2 -6.906 14.027 2.380 1.00 0.88 N ATOM 23 CA LYS A 2 -7.281 14.309 0.993 1.00 0.93 C ATOM 24 C LYS A 2 -6.904 13.156 0.055 1.00 0.72 C ATOM 25 O LYS A 2 -7.443 13.052 -1.049 1.00 0.91 O ATOM 26 CB LYS A 2 -6.621 15.608 0.513 1.00 1.41 C ATOM 27 CG LYS A 2 -7.610 16.734 0.251 1.00 2.00 C ATOM 28 CD LYS A 2 -8.224 16.628 -1.136 1.00 2.61 C ATOM 29 CE LYS A 2 -9.481 17.476 -1.260 1.00 3.34 C ATOM 30 NZ LYS A 2 -9.235 18.735 -2.021 1.00 4.02 N ATOM 0 H LYS A 2 -6.058 14.501 2.692 1.00 0.88 H new ATOM 0 HA LYS A 2 -8.365 14.423 0.967 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -5.899 15.937 1.261 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -6.063 15.406 -0.401 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -8.400 16.708 1.002 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -7.105 17.694 0.353 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -7.495 16.946 -1.882 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -8.465 15.587 -1.349 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -10.260 16.898 -1.758 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -9.852 17.721 -0.265 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -10.117 19.282 -2.082 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -8.510 19.299 -1.533 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -8.905 18.502 -2.980 1.00 4.02 H new ATOM 44 N PHE A 3 -5.981 12.294 0.494 1.00 0.49 N ATOM 45 CA PHE A 3 -5.542 11.159 -0.315 1.00 0.44 C ATOM 46 C PHE A 3 -6.401 9.918 -0.056 1.00 0.52 C ATOM 47 O PHE A 3 -7.112 9.839 0.948 1.00 1.33 O ATOM 48 CB PHE A 3 -4.076 10.835 -0.018 1.00 0.43 C ATOM 49 CG PHE A 3 -3.115 11.365 -1.045 1.00 0.71 C ATOM 50 CD1 PHE A 3 -3.064 10.813 -2.314 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.263 12.416 -0.740 1.00 1.37 C ATOM 52 CE1 PHE A 3 -2.182 11.297 -3.261 1.00 1.73 C ATOM 53 CE2 PHE A 3 -1.379 12.904 -1.683 1.00 1.56 C ATOM 54 CZ PHE A 3 -1.337 12.344 -2.945 1.00 1.31 C ATOM 0 H PHE A 3 -5.526 12.363 1.404 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.652 11.439 -1.363 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.814 11.246 0.957 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.960 9.753 0.050 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -3.722 9.994 -2.566 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -2.291 12.858 0.245 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -2.153 10.858 -4.247 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -0.721 13.723 -1.433 1.00 1.56 H new ATOM 0 HZ PHE A 3 -0.646 12.723 -3.683 1.00 1.31 H new ATOM 64 N ALA A 4 -6.317 8.951 -0.972 1.00 0.50 N ATOM 65 CA ALA A 4 -7.072 7.702 -0.859 1.00 0.42 C ATOM 66 C ALA A 4 -6.434 6.596 -1.700 1.00 0.41 C ATOM 67 O ALA A 4 -6.042 6.826 -2.847 1.00 0.55 O ATOM 68 CB ALA A 4 -8.520 7.916 -1.280 1.00 0.49 C ATOM 0 H ALA A 4 -5.730 9.010 -1.804 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.052 7.390 0.185 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.067 6.978 -1.190 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.979 8.667 -0.637 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.551 8.257 -2.315 1.00 0.49 H new ATOM 74 N CYS A 5 -6.336 5.397 -1.124 1.00 0.36 N ATOM 75 CA CYS A 5 -5.746 4.254 -1.823 1.00 0.37 C ATOM 76 C CYS A 5 -6.688 3.732 -2.908 1.00 0.45 C ATOM 77 O CYS A 5 -7.898 3.643 -2.698 1.00 0.50 O ATOM 78 CB CYS A 5 -5.423 3.130 -0.831 1.00 0.38 C ATOM 79 SG CYS A 5 -4.434 1.787 -1.524 1.00 0.40 S ATOM 0 H CYS A 5 -6.657 5.192 -0.178 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.823 4.589 -2.296 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -4.891 3.555 0.021 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.358 2.718 -0.450 1.00 0.38 H new ATOM 0 HG CYS A 5 -4.140 0.936 -0.586 1.00 0.40 H new ATOM 85 N PRO A 6 -6.145 3.375 -4.089 1.00 0.49 N ATOM 86 CA PRO A 6 -6.949 2.853 -5.202 1.00 0.59 C ATOM 87 C PRO A 6 -7.462 1.430 -4.949 1.00 0.60 C ATOM 88 O PRO A 6 -8.337 0.945 -5.669 1.00 0.67 O ATOM 89 CB PRO A 6 -5.972 2.871 -6.380 1.00 0.63 C ATOM 90 CG PRO A 6 -4.626 2.738 -5.757 1.00 0.56 C ATOM 91 CD PRO A 6 -4.709 3.445 -4.431 1.00 0.48 C ATOM 0 HA PRO A 6 -7.849 3.446 -5.364 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.171 2.052 -7.072 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.055 3.797 -6.949 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.360 1.689 -5.624 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.858 3.184 -6.389 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.093 2.956 -3.677 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.364 4.476 -4.504 1.00 0.48 H new ATOM 99 N GLU A 7 -6.914 0.765 -3.924 1.00 0.56 N ATOM 100 CA GLU A 7 -7.316 -0.596 -3.579 1.00 0.62 C ATOM 101 C GLU A 7 -8.189 -0.611 -2.323 1.00 0.64 C ATOM 102 O GLU A 7 -9.218 -1.289 -2.285 1.00 0.74 O ATOM 103 CB GLU A 7 -6.078 -1.472 -3.361 1.00 0.64 C ATOM 104 CG GLU A 7 -5.848 -2.496 -4.461 1.00 1.05 C ATOM 105 CD GLU A 7 -4.820 -3.545 -4.076 1.00 1.65 C ATOM 106 OE1 GLU A 7 -5.214 -4.582 -3.502 1.00 1.92 O ATOM 107 OE2 GLU A 7 -3.620 -3.328 -4.348 1.00 2.44 O ATOM 0 H GLU A 7 -6.189 1.153 -3.320 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.900 -0.995 -4.408 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.200 -0.831 -3.285 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.176 -1.992 -2.408 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.792 -2.987 -4.698 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.519 -1.985 -5.365 1.00 1.05 H new ATOM 114 N CYS A 8 -7.768 0.132 -1.295 1.00 0.56 N ATOM 115 CA CYS A 8 -8.506 0.194 -0.034 1.00 0.60 C ATOM 116 C CYS A 8 -8.953 1.623 0.286 1.00 0.55 C ATOM 117 O CYS A 8 -8.512 2.580 -0.348 1.00 0.52 O ATOM 118 CB CYS A 8 -7.641 -0.347 1.103 1.00 0.62 C ATOM 119 SG CYS A 8 -6.163 0.637 1.431 1.00 0.51 S ATOM 0 H CYS A 8 -6.920 0.698 -1.313 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.399 -0.422 -0.138 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.242 -0.396 2.011 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.341 -1.367 0.864 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.149 0.118 0.805 1.00 0.51 H new ATOM 125 N PRO A 9 -9.855 1.777 1.273 1.00 0.60 N ATOM 126 CA PRO A 9 -10.385 3.078 1.675 1.00 0.60 C ATOM 127 C PRO A 9 -9.598 3.743 2.814 1.00 0.53 C ATOM 128 O PRO A 9 -10.193 4.252 3.767 1.00 0.61 O ATOM 129 CB PRO A 9 -11.792 2.704 2.137 1.00 0.71 C ATOM 130 CG PRO A 9 -11.652 1.333 2.723 1.00 0.74 C ATOM 131 CD PRO A 9 -10.453 0.687 2.062 1.00 0.69 C ATOM 0 HA PRO A 9 -10.337 3.812 0.871 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.167 3.413 2.875 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.496 2.708 1.305 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.514 1.388 3.803 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.553 0.745 2.547 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.752 0.296 2.800 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.748 -0.150 1.429 1.00 0.69 H new ATOM 139 N LYS A 10 -8.265 3.754 2.713 1.00 0.45 N ATOM 140 CA LYS A 10 -7.434 4.378 3.742 1.00 0.40 C ATOM 141 C LYS A 10 -7.266 5.872 3.469 1.00 0.36 C ATOM 142 O LYS A 10 -7.327 6.317 2.320 1.00 0.45 O ATOM 143 CB LYS A 10 -6.063 3.698 3.839 1.00 0.42 C ATOM 144 CG LYS A 10 -6.131 2.186 3.966 1.00 0.59 C ATOM 145 CD LYS A 10 -6.119 1.749 5.422 1.00 0.95 C ATOM 146 CE LYS A 10 -6.337 0.249 5.559 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.135 -0.531 5.148 1.00 2.02 N ATOM 0 H LYS A 10 -7.745 3.342 1.938 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.943 4.252 4.698 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.479 3.952 2.954 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.529 4.101 4.700 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.036 1.819 3.482 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.286 1.737 3.443 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.167 2.022 5.876 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.897 2.282 5.969 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.586 0.012 6.593 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.189 -0.050 4.949 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -5.327 -1.547 5.257 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -4.911 -0.326 4.153 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.327 -0.265 5.747 1.00 2.02 H new ATOM 161 N ARG A 11 -7.061 6.638 4.538 1.00 0.35 N ATOM 162 CA ARG A 11 -6.891 8.089 4.438 1.00 0.36 C ATOM 163 C ARG A 11 -5.769 8.566 5.356 1.00 0.40 C ATOM 164 O ARG A 11 -5.710 8.181 6.527 1.00 0.48 O ATOM 165 CB ARG A 11 -8.198 8.807 4.789 1.00 0.44 C ATOM 166 CG ARG A 11 -8.856 8.302 6.068 1.00 0.53 C ATOM 167 CD ARG A 11 -9.684 9.388 6.737 1.00 1.11 C ATOM 168 NE ARG A 11 -10.925 9.659 6.011 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.028 8.911 6.105 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.055 7.838 6.893 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.110 9.239 5.407 1.00 2.89 N ATOM 0 H ARG A 11 -7.008 6.277 5.490 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.623 8.329 3.409 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -7.999 9.874 4.891 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.898 8.691 3.962 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.493 7.448 5.838 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.089 7.951 6.758 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.920 9.087 7.758 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.096 10.303 6.803 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.950 10.471 5.394 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.228 7.580 7.432 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.902 7.274 6.957 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.097 10.060 4.802 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.954 8.670 5.477 1.00 2.89 H new ATOM 185 N PHE A 12 -4.863 9.386 4.816 1.00 0.44 N ATOM 186 CA PHE A 12 -3.728 9.886 5.594 1.00 0.53 C ATOM 187 C PHE A 12 -3.517 11.384 5.383 1.00 0.62 C ATOM 188 O PHE A 12 -3.819 11.921 4.315 1.00 0.66 O ATOM 189 CB PHE A 12 -2.449 9.132 5.220 1.00 0.56 C ATOM 190 CG PHE A 12 -2.575 7.629 5.246 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.526 6.987 4.470 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.732 6.859 6.031 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.637 5.619 4.474 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.843 5.480 6.041 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.800 4.862 5.258 1.00 0.47 C ATOM 0 H PHE A 12 -4.893 9.715 3.851 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.956 9.717 6.646 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.140 9.440 4.221 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.655 9.429 5.905 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.191 7.572 3.852 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -0.981 7.340 6.641 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.383 5.137 3.860 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.184 4.888 6.659 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.890 3.786 5.262 1.00 0.47 H new ATOM 205 N MET A 13 -2.980 12.045 6.409 1.00 0.69 N ATOM 206 CA MET A 13 -2.705 13.481 6.347 1.00 0.79 C ATOM 207 C MET A 13 -1.465 13.768 5.497 1.00 0.70 C ATOM 208 O MET A 13 -1.357 14.834 4.887 1.00 0.76 O ATOM 209 CB MET A 13 -2.518 14.052 7.760 1.00 0.91 C ATOM 210 CG MET A 13 -1.295 13.511 8.489 1.00 1.48 C ATOM 211 SD MET A 13 -1.194 14.085 10.196 1.00 1.96 S ATOM 212 CE MET A 13 -1.007 12.533 11.071 1.00 3.12 C ATOM 0 H MET A 13 -2.726 11.608 7.295 1.00 0.69 H new ATOM 0 HA MET A 13 -3.561 13.966 5.878 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.439 15.137 7.695 1.00 0.91 H new ATOM 0 HB3 MET A 13 -3.407 13.832 8.351 1.00 0.91 H new ATOM 0 HG2 MET A 13 -1.322 12.421 8.477 1.00 1.48 H new ATOM 0 HG3 MET A 13 -0.395 13.813 7.954 1.00 1.48 H new ATOM 0 HE1 MET A 13 -0.825 12.731 12.127 1.00 3.12 H new ATOM 0 HE2 MET A 13 -1.917 11.943 10.964 1.00 3.12 H new ATOM 0 HE3 MET A 13 -0.165 11.980 10.655 1.00 3.12 H new ATOM 222 N ARG A 14 -0.533 12.811 5.461 1.00 0.58 N ATOM 223 CA ARG A 14 0.700 12.958 4.689 1.00 0.52 C ATOM 224 C ARG A 14 0.604 12.222 3.354 1.00 0.48 C ATOM 225 O ARG A 14 -0.226 11.325 3.184 1.00 0.48 O ATOM 226 CB ARG A 14 1.892 12.423 5.488 1.00 0.51 C ATOM 227 CG ARG A 14 2.244 13.269 6.703 1.00 0.65 C ATOM 228 CD ARG A 14 3.202 12.541 7.636 1.00 1.57 C ATOM 229 NE ARG A 14 2.673 12.436 8.996 1.00 2.36 N ATOM 230 CZ ARG A 14 3.431 12.310 10.090 1.00 3.31 C ATOM 231 NH1 ARG A 14 4.759 12.269 9.995 1.00 3.59 N ATOM 232 NH2 ARG A 14 2.859 12.224 11.286 1.00 4.38 N ATOM 0 H ARG A 14 -0.611 11.925 5.960 1.00 0.58 H new ATOM 0 HA ARG A 14 0.846 14.020 4.489 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.672 11.407 5.815 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.761 12.365 4.832 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.695 14.206 6.376 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.333 13.526 7.244 1.00 0.65 H new ATOM 0 HD2 ARG A 14 3.398 11.542 7.246 1.00 1.57 H new ATOM 0 HD3 ARG A 14 4.156 13.068 7.658 1.00 1.57 H new ATOM 0 HE ARG A 14 1.661 12.461 9.117 1.00 2.36 H new ATOM 0 HH11 ARG A 14 5.207 12.334 9.081 1.00 3.59 H new ATOM 0 HH12 ARG A 14 5.328 12.173 10.836 1.00 3.59 H new ATOM 0 HH21 ARG A 14 1.843 12.254 11.369 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.436 12.128 12.122 1.00 4.38 H new ATOM 246 N SER A 15 1.461 12.610 2.409 1.00 0.50 N ATOM 247 CA SER A 15 1.481 11.993 1.087 1.00 0.55 C ATOM 248 C SER A 15 2.483 10.838 1.033 1.00 0.51 C ATOM 249 O SER A 15 2.172 9.764 0.516 1.00 0.54 O ATOM 250 CB SER A 15 1.805 13.039 0.023 1.00 0.66 C ATOM 251 OG SER A 15 2.568 12.494 -1.043 1.00 0.69 O ATOM 0 H SER A 15 2.151 13.350 2.537 1.00 0.50 H new ATOM 0 HA SER A 15 0.491 11.583 0.885 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.878 13.455 -0.371 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.355 13.862 0.479 1.00 0.66 H new ATOM 0 HG SER A 15 2.753 13.194 -1.704 1.00 0.69 H new ATOM 257 N ASP A 16 3.683 11.068 1.569 1.00 0.49 N ATOM 258 CA ASP A 16 4.730 10.047 1.581 1.00 0.53 C ATOM 259 C ASP A 16 4.359 8.887 2.498 1.00 0.48 C ATOM 260 O ASP A 16 4.463 7.723 2.106 1.00 0.52 O ATOM 261 CB ASP A 16 6.067 10.649 2.019 1.00 0.59 C ATOM 262 CG ASP A 16 7.226 10.163 1.171 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.749 9.063 1.455 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.610 10.878 0.222 1.00 1.14 O ATOM 0 H ASP A 16 3.953 11.952 2.000 1.00 0.49 H new ATOM 0 HA ASP A 16 4.829 9.665 0.565 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.009 11.736 1.961 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.252 10.395 3.063 1.00 0.59 H new ATOM 269 N HIS A 17 3.923 9.210 3.717 1.00 0.44 N ATOM 270 CA HIS A 17 3.531 8.190 4.685 1.00 0.44 C ATOM 271 C HIS A 17 2.390 7.337 4.142 1.00 0.38 C ATOM 272 O HIS A 17 2.412 6.111 4.263 1.00 0.42 O ATOM 273 CB HIS A 17 3.111 8.831 6.008 1.00 0.48 C ATOM 274 CG HIS A 17 4.235 9.011 6.977 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.034 9.255 8.319 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.577 8.991 6.796 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.201 9.377 8.920 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.154 9.221 8.020 1.00 0.76 N ATOM 0 H HIS A 17 3.833 10.168 4.055 1.00 0.44 H new ATOM 0 HA HIS A 17 4.396 7.550 4.861 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.662 9.803 5.803 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.340 8.215 6.471 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.096 8.825 5.863 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.352 9.572 9.972 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.156 9.264 8.204 1.00 0.76 H new ATOM 287 N LEU A 18 1.397 7.991 3.534 1.00 0.35 N ATOM 288 CA LEU A 18 0.257 7.288 2.962 1.00 0.35 C ATOM 289 C LEU A 18 0.712 6.310 1.893 1.00 0.37 C ATOM 290 O LEU A 18 0.293 5.153 1.881 1.00 0.39 O ATOM 291 CB LEU A 18 -0.729 8.280 2.358 1.00 0.44 C ATOM 292 CG LEU A 18 -2.060 7.681 1.921 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.136 8.745 1.948 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.945 7.058 0.539 1.00 0.85 C ATOM 0 H LEU A 18 1.364 9.005 3.428 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.235 6.734 3.762 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.924 9.066 3.088 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.261 8.755 1.496 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.335 6.889 2.618 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.085 8.311 1.635 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.233 9.138 2.960 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.865 9.554 1.269 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.907 6.637 0.248 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.651 7.822 -0.181 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.194 6.268 0.557 1.00 0.85 H new ATOM 306 N THR A 19 1.580 6.781 0.999 1.00 0.42 N ATOM 307 CA THR A 19 2.095 5.940 -0.067 1.00 0.50 C ATOM 308 C THR A 19 2.858 4.749 0.516 1.00 0.55 C ATOM 309 O THR A 19 2.846 3.659 -0.059 1.00 0.62 O ATOM 310 CB THR A 19 2.996 6.747 -1.009 1.00 0.59 C ATOM 311 OG1 THR A 19 2.296 7.855 -1.547 1.00 0.59 O ATOM 312 CG2 THR A 19 3.533 5.937 -2.170 1.00 0.73 C ATOM 0 H THR A 19 1.937 7.737 0.996 1.00 0.42 H new ATOM 0 HA THR A 19 1.251 5.563 -0.644 1.00 0.50 H new ATOM 0 HB THR A 19 3.836 7.070 -0.394 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.221 8.556 -0.866 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.162 6.570 -2.795 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.122 5.103 -1.790 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.702 5.554 -2.762 1.00 0.73 H new ATOM 320 N LEU A 20 3.498 4.958 1.674 1.00 0.54 N ATOM 321 CA LEU A 20 4.237 3.891 2.344 1.00 0.63 C ATOM 322 C LEU A 20 3.278 2.769 2.747 1.00 0.62 C ATOM 323 O LEU A 20 3.636 1.591 2.708 1.00 0.71 O ATOM 324 CB LEU A 20 4.968 4.435 3.577 1.00 0.64 C ATOM 325 CG LEU A 20 6.097 3.548 4.108 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.396 3.835 3.369 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.278 3.753 5.606 1.00 0.87 C ATOM 0 H LEU A 20 3.516 5.854 2.161 1.00 0.54 H new ATOM 0 HA LEU A 20 4.980 3.492 1.654 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.381 5.414 3.333 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.240 4.586 4.374 1.00 0.64 H new ATOM 0 HG LEU A 20 5.826 2.507 3.934 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.186 3.195 3.761 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.261 3.636 2.306 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.672 4.880 3.511 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.085 3.114 5.966 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.525 4.796 5.803 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.353 3.496 6.123 1.00 0.87 H new ATOM 339 N HIS A 21 2.051 3.152 3.115 1.00 0.53 N ATOM 340 CA HIS A 21 1.019 2.204 3.505 1.00 0.53 C ATOM 341 C HIS A 21 0.658 1.280 2.347 1.00 0.54 C ATOM 342 O HIS A 21 0.564 0.069 2.506 1.00 0.60 O ATOM 343 CB HIS A 21 -0.241 2.966 3.965 1.00 0.47 C ATOM 344 CG HIS A 21 -1.444 2.821 3.063 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.196 3.877 2.611 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.025 1.709 2.539 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.187 3.383 1.860 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.126 2.074 1.784 1.00 0.47 N ATOM 0 H HIS A 21 1.752 4.127 3.149 1.00 0.53 H new ATOM 0 HA HIS A 21 1.405 1.598 4.324 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.511 2.621 4.963 1.00 0.47 H new ATOM 0 HB3 HIS A 21 0.004 4.025 4.050 1.00 0.47 H new ATOM 0 HD2 HIS A 21 -1.680 0.697 2.689 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.942 3.985 1.377 1.00 0.88 H new ATOM 0 HE2 HIS A 21 -3.758 1.455 1.275 1.00 0.47 H new ATOM 356 N ILE A 22 0.406 1.885 1.196 1.00 0.51 N ATOM 357 CA ILE A 22 -0.013 1.148 0.006 1.00 0.54 C ATOM 358 C ILE A 22 0.955 0.016 -0.361 1.00 0.63 C ATOM 359 O ILE A 22 0.580 -0.910 -1.083 1.00 0.70 O ATOM 360 CB ILE A 22 -0.250 2.094 -1.193 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.050 3.325 -0.747 1.00 0.56 C ATOM 362 CG2 ILE A 22 -1.014 1.374 -2.292 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.702 4.582 -1.499 1.00 0.51 C ATOM 0 H ILE A 22 0.484 2.892 1.057 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.964 0.677 0.255 1.00 0.54 H new ATOM 0 HB ILE A 22 0.720 2.410 -1.576 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.113 3.121 -0.872 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.881 3.491 0.317 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.173 2.053 -3.129 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.440 0.511 -2.629 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.978 1.041 -1.907 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.309 5.408 -1.127 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.353 4.813 -1.354 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.899 4.437 -2.561 1.00 0.51 H new ATOM 375 N LEU A 23 2.181 0.059 0.174 1.00 0.65 N ATOM 376 CA LEU A 23 3.153 -1.005 -0.074 1.00 0.75 C ATOM 377 C LEU A 23 2.670 -2.322 0.555 1.00 0.79 C ATOM 378 O LEU A 23 3.082 -3.404 0.135 1.00 0.86 O ATOM 379 CB LEU A 23 4.528 -0.626 0.489 1.00 0.84 C ATOM 380 CG LEU A 23 5.470 0.066 -0.500 1.00 0.96 C ATOM 381 CD1 LEU A 23 4.977 1.470 -0.820 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.886 0.112 0.056 1.00 1.27 C ATOM 0 H LEU A 23 2.518 0.811 0.774 1.00 0.65 H new ATOM 0 HA LEU A 23 3.247 -1.140 -1.152 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.383 0.030 1.347 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.014 -1.530 0.857 1.00 0.84 H new ATOM 0 HG LEU A 23 5.480 -0.512 -1.424 1.00 0.96 H new ATOM 0 HD11 LEU A 23 5.661 1.944 -1.524 1.00 0.85 H new ATOM 0 HD12 LEU A 23 3.982 1.414 -1.262 1.00 0.85 H new ATOM 0 HD13 LEU A 23 4.935 2.059 0.097 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.542 0.607 -0.660 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.890 0.665 0.995 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.241 -0.903 0.232 1.00 1.27 H new ATOM 394 N LEU A 24 1.780 -2.216 1.557 1.00 0.77 N ATOM 395 CA LEU A 24 1.217 -3.387 2.241 1.00 0.85 C ATOM 396 C LEU A 24 0.535 -4.327 1.245 1.00 0.79 C ATOM 397 O LEU A 24 0.554 -5.546 1.420 1.00 0.83 O ATOM 398 CB LEU A 24 0.191 -2.956 3.302 1.00 0.91 C ATOM 399 CG LEU A 24 0.695 -1.970 4.364 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.422 -1.013 4.778 1.00 1.74 C ATOM 401 CD2 LEU A 24 1.233 -2.717 5.574 1.00 1.80 C ATOM 0 H LEU A 24 1.435 -1.324 1.911 1.00 0.77 H new ATOM 0 HA LEU A 24 2.042 -3.911 2.724 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.661 -2.506 2.793 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.175 -3.849 3.809 1.00 0.91 H new ATOM 0 HG LEU A 24 1.508 -1.385 3.933 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.047 -0.321 5.532 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.762 -0.452 3.907 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.255 -1.583 5.191 1.00 1.74 H new ATOM 0 HD21 LEU A 24 1.586 -2.001 6.316 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.440 -3.327 6.007 1.00 1.80 H new ATOM 0 HD23 LEU A 24 2.059 -3.359 5.268 1.00 1.80 H new ATOM 413 N HIS A 25 -0.076 -3.748 0.208 1.00 0.72 N ATOM 414 CA HIS A 25 -0.774 -4.525 -0.816 1.00 0.70 C ATOM 415 C HIS A 25 0.213 -5.294 -1.697 1.00 0.73 C ATOM 416 O HIS A 25 -0.030 -6.450 -2.045 1.00 0.75 O ATOM 417 CB HIS A 25 -1.643 -3.605 -1.685 1.00 0.69 C ATOM 418 CG HIS A 25 -2.563 -2.724 -0.893 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.668 -3.186 -0.212 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.518 -1.386 -0.669 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.245 -2.138 0.391 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.585 -1.024 0.146 1.00 0.72 N ATOM 0 H HIS A 25 -0.100 -2.740 0.056 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.413 -5.247 -0.308 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.995 -2.980 -2.299 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -2.235 -4.216 -2.366 1.00 0.69 H new ATOM 0 HD1 HIS A 25 -3.989 -4.153 -0.174 1.00 0.82 H new ATOM 0 HD2 HIS A 25 -1.772 -0.710 -1.061 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.136 -2.198 0.999 1.00 0.84 H new ATOM 430 N GLU A 26 1.323 -4.644 -2.053 1.00 0.80 N ATOM 431 CA GLU A 26 2.347 -5.266 -2.894 1.00 0.89 C ATOM 432 C GLU A 26 3.114 -6.343 -2.124 1.00 0.78 C ATOM 433 O GLU A 26 3.073 -7.521 -2.485 1.00 0.90 O ATOM 434 CB GLU A 26 3.320 -4.205 -3.423 1.00 1.15 C ATOM 435 CG GLU A 26 2.820 -3.486 -4.666 1.00 1.74 C ATOM 436 CD GLU A 26 3.071 -4.276 -5.938 1.00 2.61 C ATOM 437 OE1 GLU A 26 2.219 -5.118 -6.292 1.00 2.91 O ATOM 438 OE2 GLU A 26 4.121 -4.054 -6.577 1.00 3.48 O ATOM 0 H GLU A 26 1.535 -3.687 -1.772 1.00 0.80 H new ATOM 0 HA GLU A 26 1.845 -5.741 -3.737 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.505 -3.471 -2.639 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.275 -4.680 -3.648 1.00 1.15 H new ATOM 0 HG2 GLU A 26 1.751 -3.295 -4.566 1.00 1.74 H new ATOM 0 HG3 GLU A 26 3.311 -2.516 -4.742 1.00 1.74 H new ATOM 445 N ASN A 27 3.810 -5.930 -1.064 1.00 0.80 N ATOM 446 CA ASN A 27 4.588 -6.856 -0.241 1.00 0.85 C ATOM 447 C ASN A 27 3.686 -7.629 0.718 1.00 0.76 C ATOM 448 O ASN A 27 2.611 -7.158 1.090 1.00 1.61 O ATOM 449 CB ASN A 27 5.656 -6.092 0.550 1.00 1.35 C ATOM 450 CG ASN A 27 6.724 -7.008 1.120 1.00 1.93 C ATOM 451 OD1 ASN A 27 6.673 -7.386 2.291 1.00 2.60 O ATOM 452 ND2 ASN A 27 7.701 -7.370 0.295 1.00 2.43 N ATOM 0 H ASN A 27 3.851 -4.959 -0.755 1.00 0.80 H new ATOM 0 HA ASN A 27 5.075 -7.570 -0.905 1.00 0.85 H new ATOM 0 HB2 ASN A 27 6.125 -5.353 -0.099 1.00 1.35 H new ATOM 0 HB3 ASN A 27 5.179 -5.545 1.363 1.00 1.35 H new ATOM 0 HD21 ASN A 27 8.446 -7.984 0.625 1.00 2.43 H new ATOM 0 HD22 ASN A 27 7.706 -7.034 -0.668 1.00 2.43 H new ATOM 459 N LYS A 28 4.135 -8.819 1.123 1.00 0.98 N ATOM 460 CA LYS A 28 3.371 -9.654 2.045 1.00 1.34 C ATOM 461 C LYS A 28 3.577 -9.190 3.487 1.00 2.12 C ATOM 462 O LYS A 28 4.293 -9.827 4.263 1.00 2.87 O ATOM 463 CB LYS A 28 3.775 -11.125 1.898 1.00 1.96 C ATOM 464 CG LYS A 28 3.040 -11.847 0.780 1.00 2.53 C ATOM 465 CD LYS A 28 3.736 -13.145 0.402 1.00 3.45 C ATOM 466 CE LYS A 28 4.795 -12.923 -0.668 1.00 4.19 C ATOM 467 NZ LYS A 28 4.199 -12.826 -2.031 1.00 4.53 N ATOM 0 H LYS A 28 5.023 -9.223 0.826 1.00 0.98 H new ATOM 0 HA LYS A 28 2.314 -9.557 1.798 1.00 1.34 H new ATOM 0 HB2 LYS A 28 4.848 -11.182 1.713 1.00 1.96 H new ATOM 0 HB3 LYS A 28 3.586 -11.641 2.839 1.00 1.96 H new ATOM 0 HG2 LYS A 28 2.018 -12.059 1.093 1.00 2.53 H new ATOM 0 HG3 LYS A 28 2.978 -11.199 -0.094 1.00 2.53 H new ATOM 0 HD2 LYS A 28 4.199 -13.581 1.287 1.00 3.45 H new ATOM 0 HD3 LYS A 28 2.999 -13.862 0.041 1.00 3.45 H new ATOM 0 HE2 LYS A 28 5.347 -12.009 -0.448 1.00 4.19 H new ATOM 0 HE3 LYS A 28 5.513 -13.743 -0.644 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 4.954 -12.675 -2.730 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 3.693 -13.707 -2.252 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 3.533 -12.028 -2.063 1.00 4.53 H new ATOM 481 N LYS A 29 2.945 -8.069 3.834 1.00 2.71 N ATOM 482 CA LYS A 29 3.053 -7.504 5.177 1.00 3.85 C ATOM 483 C LYS A 29 1.915 -6.520 5.449 1.00 4.78 C ATOM 484 O LYS A 29 1.599 -5.712 4.550 1.00 5.38 O ATOM 485 CB LYS A 29 4.405 -6.805 5.350 1.00 4.19 C ATOM 486 CG LYS A 29 4.776 -6.543 6.803 1.00 4.80 C ATOM 487 CD LYS A 29 5.981 -7.365 7.232 1.00 5.50 C ATOM 488 CE LYS A 29 6.528 -6.892 8.571 1.00 6.30 C ATOM 489 NZ LYS A 29 7.391 -7.918 9.218 1.00 7.15 N ATOM 0 H LYS A 29 2.351 -7.533 3.201 1.00 2.71 H new ATOM 0 HA LYS A 29 2.979 -8.320 5.896 1.00 3.85 H new ATOM 0 HB2 LYS A 29 5.182 -7.416 4.890 1.00 4.19 H new ATOM 0 HB3 LYS A 29 4.386 -5.857 4.812 1.00 4.19 H new ATOM 0 HG2 LYS A 29 4.992 -5.483 6.938 1.00 4.80 H new ATOM 0 HG3 LYS A 29 3.927 -6.780 7.444 1.00 4.80 H new ATOM 0 HD2 LYS A 29 5.700 -8.416 7.303 1.00 5.50 H new ATOM 0 HD3 LYS A 29 6.760 -7.294 6.473 1.00 5.50 H new ATOM 0 HE2 LYS A 29 7.101 -5.977 8.425 1.00 6.30 H new ATOM 0 HE3 LYS A 29 5.699 -6.646 9.234 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 7.742 -7.554 10.127 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 6.838 -8.783 9.382 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 8.197 -8.135 8.598 1.00 7.15 H new TER 503 LYS A 29