USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 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 142:sc= -1.2 USER MOD Set 1.2: A 8 CYS SG : rot -53:sc= -3.72! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.25! C(o=-17!,f=-21!) USER MOD Set 1.4: A 25 HIS : no HD1:sc= -2.69! K(o=-17!,f=-18) USER MOD Single : A 1 TYR N :NH3+ 145:sc= 0.0618 (180deg=0) 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0245 X(o=-0.024,f=-0.067) USER MOD Single : A 19 THR OG1 : rot 75:sc= 1.08 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) 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 -10.918 14.872 1.413 1.00 2.09 N ATOM 2 CA TYR A 1 -9.620 14.297 1.863 1.00 1.48 C ATOM 3 C TYR A 1 -8.504 14.585 0.860 1.00 1.12 C ATOM 4 O TYR A 1 -8.765 14.842 -0.318 1.00 1.44 O ATOM 5 CB TYR A 1 -9.789 12.786 2.051 1.00 1.73 C ATOM 6 CG TYR A 1 -10.548 12.415 3.305 1.00 2.39 C ATOM 7 CD1 TYR A 1 -9.919 12.403 4.543 1.00 2.60 C ATOM 8 CD2 TYR A 1 -11.896 12.083 3.251 1.00 3.44 C ATOM 9 CE1 TYR A 1 -10.610 12.068 5.692 1.00 3.57 C ATOM 10 CE2 TYR A 1 -12.595 11.748 4.395 1.00 4.29 C ATOM 11 CZ TYR A 1 -11.947 11.743 5.613 1.00 4.29 C ATOM 12 OH TYR A 1 -12.640 11.410 6.755 1.00 5.32 O ATOM 0 H1 TYR A 1 -11.695 14.243 1.700 1.00 2.09 H new ATOM 0 H2 TYR A 1 -11.052 15.808 1.847 1.00 2.09 H new ATOM 0 H3 TYR A 1 -10.915 14.968 0.377 1.00 2.09 H new ATOM 0 HA TYR A 1 -9.336 14.762 2.807 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -10.310 12.376 1.186 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -8.804 12.319 2.080 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -8.872 12.660 4.609 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -12.406 12.087 2.299 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -10.105 12.061 6.647 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -13.642 11.492 4.336 1.00 4.29 H new ATOM 0 HH TYR A 1 -13.571 11.209 6.526 1.00 5.32 H new ATOM 22 N LYS A 2 -7.261 14.545 1.338 1.00 0.88 N ATOM 23 CA LYS A 2 -6.099 14.805 0.492 1.00 0.93 C ATOM 24 C LYS A 2 -5.783 13.606 -0.403 1.00 0.72 C ATOM 25 O LYS A 2 -5.643 13.753 -1.618 1.00 0.91 O ATOM 26 CB LYS A 2 -4.880 15.151 1.353 1.00 1.41 C ATOM 27 CG LYS A 2 -3.706 15.705 0.561 1.00 2.00 C ATOM 28 CD LYS A 2 -3.141 16.961 1.208 1.00 2.61 C ATOM 29 CE LYS A 2 -1.923 17.480 0.456 1.00 3.34 C ATOM 30 NZ LYS A 2 -2.304 18.306 -0.723 1.00 4.02 N ATOM 0 H LYS A 2 -7.033 14.334 2.310 1.00 0.88 H new ATOM 0 HA LYS A 2 -6.337 15.654 -0.149 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -5.175 15.881 2.107 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -4.557 14.256 1.885 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -2.925 14.948 0.489 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -4.026 15.931 -0.456 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -3.909 17.734 1.235 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -2.867 16.747 2.241 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -1.307 18.074 1.131 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -1.314 16.638 0.127 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -1.445 18.639 -1.206 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -2.870 17.733 -1.380 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -2.863 19.124 -0.408 1.00 4.02 H new ATOM 44 N PHE A 3 -5.660 12.425 0.206 1.00 0.49 N ATOM 45 CA PHE A 3 -5.346 11.210 -0.535 1.00 0.44 C ATOM 46 C PHE A 3 -6.396 10.121 -0.308 1.00 0.52 C ATOM 47 O PHE A 3 -7.318 10.282 0.496 1.00 1.33 O ATOM 48 CB PHE A 3 -3.976 10.688 -0.111 1.00 0.43 C ATOM 49 CG PHE A 3 -2.882 10.978 -1.098 1.00 0.71 C ATOM 50 CD1 PHE A 3 -2.645 10.125 -2.164 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.087 12.103 -0.955 1.00 1.37 C ATOM 52 CE1 PHE A 3 -1.637 10.391 -3.070 1.00 1.73 C ATOM 53 CE2 PHE A 3 -1.078 12.374 -1.857 1.00 1.56 C ATOM 54 CZ PHE A 3 -0.851 11.517 -2.916 1.00 1.31 C ATOM 0 H PHE A 3 -5.774 12.288 1.210 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.341 11.460 -1.596 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.711 11.129 0.850 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -4.039 9.610 0.040 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -3.255 9.243 -2.288 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -2.259 12.776 -0.128 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -1.463 9.720 -3.898 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -0.466 13.256 -1.735 1.00 1.56 H new ATOM 0 HZ PHE A 3 -0.061 11.726 -3.622 1.00 1.31 H new ATOM 64 N ALA A 4 -6.234 9.006 -1.024 1.00 0.50 N ATOM 65 CA ALA A 4 -7.143 7.866 -0.920 1.00 0.42 C ATOM 66 C ALA A 4 -6.578 6.659 -1.666 1.00 0.41 C ATOM 67 O ALA A 4 -6.308 6.737 -2.867 1.00 0.55 O ATOM 68 CB ALA A 4 -8.519 8.230 -1.462 1.00 0.49 C ATOM 0 H ALA A 4 -5.472 8.870 -1.689 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.245 7.603 0.133 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.183 7.370 -1.377 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.928 9.062 -0.888 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.433 8.519 -2.509 1.00 0.49 H new ATOM 74 N CYS A 5 -6.393 5.545 -0.952 1.00 0.36 N ATOM 75 CA CYS A 5 -5.850 4.328 -1.560 1.00 0.37 C ATOM 76 C CYS A 5 -6.783 3.791 -2.645 1.00 0.45 C ATOM 77 O CYS A 5 -7.995 3.697 -2.443 1.00 0.50 O ATOM 78 CB CYS A 5 -5.614 3.244 -0.503 1.00 0.38 C ATOM 79 SG CYS A 5 -4.502 1.923 -1.039 1.00 0.40 S ATOM 0 H CYS A 5 -6.610 5.461 0.041 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.895 4.591 -2.016 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.204 3.709 0.394 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.573 2.807 -0.225 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.748 1.560 -0.044 1.00 0.40 H new ATOM 85 N PRO A 6 -6.224 3.423 -3.814 1.00 0.49 N ATOM 86 CA PRO A 6 -7.007 2.883 -4.930 1.00 0.59 C ATOM 87 C PRO A 6 -7.473 1.442 -4.684 1.00 0.60 C ATOM 88 O PRO A 6 -8.357 0.944 -5.383 1.00 0.67 O ATOM 89 CB PRO A 6 -6.026 2.937 -6.102 1.00 0.63 C ATOM 90 CG PRO A 6 -4.680 2.817 -5.472 1.00 0.56 C ATOM 91 CD PRO A 6 -4.783 3.497 -4.134 1.00 0.48 C ATOM 0 HA PRO A 6 -7.925 3.447 -5.093 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.207 2.126 -6.808 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.122 3.870 -6.657 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.396 1.771 -5.357 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.917 3.288 -6.091 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.179 2.992 -3.380 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.436 4.529 -4.181 1.00 0.48 H new ATOM 99 N GLU A 7 -6.869 0.778 -3.692 1.00 0.56 N ATOM 100 CA GLU A 7 -7.215 -0.598 -3.359 1.00 0.62 C ATOM 101 C GLU A 7 -8.093 -0.669 -2.108 1.00 0.64 C ATOM 102 O GLU A 7 -9.100 -1.378 -2.091 1.00 0.74 O ATOM 103 CB GLU A 7 -5.939 -1.415 -3.143 1.00 0.64 C ATOM 104 CG GLU A 7 -5.461 -2.147 -4.387 1.00 1.05 C ATOM 105 CD GLU A 7 -4.005 -2.564 -4.295 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.136 -1.672 -4.201 1.00 1.92 O ATOM 107 OE2 GLU A 7 -3.734 -3.783 -4.316 1.00 2.44 O ATOM 0 H GLU A 7 -6.136 1.178 -3.107 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.782 -1.013 -4.192 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.147 -0.750 -2.797 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.114 -2.142 -2.350 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.079 -3.031 -4.544 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.597 -1.504 -5.257 1.00 1.05 H new ATOM 114 N CYS A 8 -7.700 0.060 -1.059 1.00 0.56 N ATOM 115 CA CYS A 8 -8.449 0.065 0.198 1.00 0.60 C ATOM 116 C CYS A 8 -8.994 1.457 0.523 1.00 0.55 C ATOM 117 O CYS A 8 -8.664 2.438 -0.143 1.00 0.52 O ATOM 118 CB CYS A 8 -7.557 -0.436 1.333 1.00 0.62 C ATOM 119 SG CYS A 8 -6.229 0.699 1.782 1.00 0.51 S ATOM 0 H CYS A 8 -6.870 0.652 -1.057 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.303 -0.603 0.087 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.175 -0.621 2.212 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.121 -1.392 1.043 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.550 1.015 0.719 1.00 0.51 H new ATOM 125 N PRO A 9 -9.859 1.552 1.550 1.00 0.60 N ATOM 126 CA PRO A 9 -10.478 2.810 1.963 1.00 0.60 C ATOM 127 C PRO A 9 -9.686 3.574 3.038 1.00 0.53 C ATOM 128 O PRO A 9 -10.281 4.270 3.865 1.00 0.61 O ATOM 129 CB PRO A 9 -11.816 2.328 2.521 1.00 0.71 C ATOM 130 CG PRO A 9 -11.518 0.989 3.120 1.00 0.74 C ATOM 131 CD PRO A 9 -10.328 0.426 2.376 1.00 0.69 C ATOM 0 HA PRO A 9 -10.544 3.524 1.142 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.205 3.019 3.269 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.568 2.252 1.736 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.299 1.083 4.184 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.378 0.326 3.029 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.553 0.085 3.062 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.609 -0.429 1.762 1.00 0.69 H new ATOM 139 N LYS A 10 -8.352 3.462 3.023 1.00 0.45 N ATOM 140 CA LYS A 10 -7.526 4.167 4.001 1.00 0.40 C ATOM 141 C LYS A 10 -7.350 5.631 3.603 1.00 0.36 C ATOM 142 O LYS A 10 -7.360 5.971 2.418 1.00 0.45 O ATOM 143 CB LYS A 10 -6.152 3.503 4.162 1.00 0.42 C ATOM 144 CG LYS A 10 -6.215 2.010 4.452 1.00 0.59 C ATOM 145 CD LYS A 10 -6.134 1.723 5.944 1.00 0.95 C ATOM 146 CE LYS A 10 -5.000 0.761 6.266 1.00 1.27 C ATOM 147 NZ LYS A 10 -3.668 1.425 6.192 1.00 2.02 N ATOM 0 H LYS A 10 -7.831 2.897 2.353 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.043 4.117 4.959 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.575 3.662 3.251 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.614 3.997 4.971 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.143 1.600 4.052 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.397 1.505 3.939 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.986 2.656 6.488 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.079 1.301 6.286 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -5.146 0.350 7.265 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -5.027 -0.077 5.570 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -2.923 0.735 6.418 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -3.517 1.795 5.232 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -3.633 2.209 6.874 1.00 2.02 H new ATOM 161 N ARG A 11 -7.194 6.488 4.608 1.00 0.35 N ATOM 162 CA ARG A 11 -7.022 7.921 4.394 1.00 0.36 C ATOM 163 C ARG A 11 -5.930 8.473 5.306 1.00 0.40 C ATOM 164 O ARG A 11 -5.868 8.135 6.490 1.00 0.48 O ATOM 165 CB ARG A 11 -8.335 8.656 4.653 1.00 0.44 C ATOM 166 CG ARG A 11 -9.530 8.047 3.935 1.00 0.53 C ATOM 167 CD ARG A 11 -10.795 8.859 4.164 1.00 1.11 C ATOM 168 NE ARG A 11 -11.469 8.491 5.410 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.273 7.432 5.544 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.497 6.617 4.515 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.852 7.185 6.716 1.00 2.89 N ATOM 0 H ARG A 11 -7.183 6.210 5.589 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.725 8.079 3.357 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.532 8.663 5.725 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.227 9.695 4.342 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.322 7.990 2.866 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.684 7.026 4.285 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.545 9.920 4.188 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -11.477 8.711 3.326 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.315 9.080 6.228 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.053 6.798 3.615 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.112 5.811 4.627 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.682 7.803 7.509 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.466 6.377 6.821 1.00 2.89 H new ATOM 185 N PHE A 12 -5.056 9.305 4.740 1.00 0.44 N ATOM 186 CA PHE A 12 -3.945 9.884 5.498 1.00 0.53 C ATOM 187 C PHE A 12 -3.763 11.365 5.170 1.00 0.62 C ATOM 188 O PHE A 12 -4.098 11.815 4.072 1.00 0.66 O ATOM 189 CB PHE A 12 -2.644 9.131 5.199 1.00 0.56 C ATOM 190 CG PHE A 12 -2.744 7.628 5.304 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.657 6.921 4.536 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.913 6.918 6.158 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.740 5.552 4.611 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.996 5.539 6.240 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.912 4.857 5.462 1.00 0.47 C ATOM 0 H PHE A 12 -5.095 9.593 3.762 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.184 9.790 6.557 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.314 9.390 4.193 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.873 9.479 5.887 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.314 7.456 3.867 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.194 7.447 6.765 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.456 5.021 4.001 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.346 4.997 6.911 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.978 3.781 5.522 1.00 0.47 H new ATOM 205 N MET A 13 -3.219 12.115 6.129 1.00 0.69 N ATOM 206 CA MET A 13 -2.976 13.546 5.945 1.00 0.79 C ATOM 207 C MET A 13 -1.683 13.793 5.160 1.00 0.70 C ATOM 208 O MET A 13 -1.522 14.844 4.537 1.00 0.76 O ATOM 209 CB MET A 13 -2.906 14.255 7.302 1.00 0.91 C ATOM 210 CG MET A 13 -4.269 14.542 7.910 1.00 1.48 C ATOM 211 SD MET A 13 -4.249 14.500 9.712 1.00 1.96 S ATOM 212 CE MET A 13 -4.652 12.782 10.016 1.00 3.12 C ATOM 0 H MET A 13 -2.938 11.755 7.041 1.00 0.69 H new ATOM 0 HA MET A 13 -3.808 13.954 5.371 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.331 13.640 7.994 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.365 15.194 7.184 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.612 15.522 7.577 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.988 13.810 7.541 1.00 1.48 H new ATOM 0 HE1 MET A 13 -4.678 12.599 11.090 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.628 12.556 9.586 1.00 3.12 H new ATOM 0 HE3 MET A 13 -3.896 12.144 9.557 1.00 3.12 H new ATOM 222 N ARG A 14 -0.769 12.818 5.191 1.00 0.58 N ATOM 223 CA ARG A 14 0.505 12.929 4.482 1.00 0.52 C ATOM 224 C ARG A 14 0.460 12.167 3.159 1.00 0.48 C ATOM 225 O ARG A 14 -0.394 11.301 2.958 1.00 0.48 O ATOM 226 CB ARG A 14 1.649 12.390 5.349 1.00 0.51 C ATOM 227 CG ARG A 14 1.815 13.119 6.674 1.00 0.65 C ATOM 228 CD ARG A 14 0.987 12.474 7.775 1.00 1.57 C ATOM 229 NE ARG A 14 1.807 12.066 8.917 1.00 2.36 N ATOM 230 CZ ARG A 14 1.348 11.352 9.948 1.00 3.31 C ATOM 231 NH1 ARG A 14 0.076 10.962 9.986 1.00 3.59 N ATOM 232 NH2 ARG A 14 2.166 11.025 10.942 1.00 4.38 N ATOM 0 H ARG A 14 -0.890 11.943 5.701 1.00 0.58 H new ATOM 0 HA ARG A 14 0.681 13.984 4.272 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.475 11.332 5.547 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.581 12.460 4.788 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.867 13.119 6.961 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.517 14.161 6.557 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.223 13.175 8.111 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.467 11.604 7.374 1.00 1.57 H new ATOM 0 HE ARG A 14 2.788 12.344 8.926 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.556 11.208 9.224 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -0.267 10.417 10.777 1.00 3.59 H new ATOM 0 HH21 ARG A 14 3.142 11.319 10.917 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.818 10.480 11.731 1.00 4.38 H new ATOM 246 N SER A 15 1.387 12.498 2.262 1.00 0.50 N ATOM 247 CA SER A 15 1.462 11.848 0.957 1.00 0.55 C ATOM 248 C SER A 15 2.457 10.689 0.973 1.00 0.51 C ATOM 249 O SER A 15 2.138 9.584 0.533 1.00 0.54 O ATOM 250 CB SER A 15 1.836 12.863 -0.118 1.00 0.66 C ATOM 251 OG SER A 15 2.559 12.265 -1.181 1.00 0.69 O ATOM 0 H SER A 15 2.097 13.214 2.416 1.00 0.50 H new ATOM 0 HA SER A 15 0.479 11.438 0.725 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.931 13.327 -0.510 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.435 13.658 0.326 1.00 0.66 H new ATOM 0 HG SER A 15 2.779 12.946 -1.851 1.00 0.69 H new ATOM 257 N ASP A 16 3.663 10.949 1.486 1.00 0.49 N ATOM 258 CA ASP A 16 4.707 9.928 1.559 1.00 0.53 C ATOM 259 C ASP A 16 4.343 8.837 2.562 1.00 0.48 C ATOM 260 O ASP A 16 4.466 7.648 2.261 1.00 0.52 O ATOM 261 CB ASP A 16 6.048 10.558 1.935 1.00 0.59 C ATOM 262 CG ASP A 16 7.215 9.895 1.230 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.686 8.846 1.719 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.655 10.422 0.187 1.00 1.27 O ATOM 0 H ASP A 16 3.939 11.859 1.856 1.00 0.49 H new ATOM 0 HA ASP A 16 4.794 9.471 0.573 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.031 11.619 1.685 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.190 10.487 3.013 1.00 0.59 H new ATOM 269 N HIS A 17 3.892 9.246 3.750 1.00 0.44 N ATOM 270 CA HIS A 17 3.505 8.296 4.791 1.00 0.44 C ATOM 271 C HIS A 17 2.369 7.399 4.310 1.00 0.38 C ATOM 272 O HIS A 17 2.396 6.185 4.521 1.00 0.42 O ATOM 273 CB HIS A 17 3.077 9.026 6.063 1.00 0.48 C ATOM 274 CG HIS A 17 4.212 9.431 6.947 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.041 9.780 8.269 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.538 9.555 6.696 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.208 10.103 8.791 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.134 9.975 7.860 1.00 0.76 N ATOM 0 H HIS A 17 3.787 10.226 4.013 1.00 0.44 H new ATOM 0 HA HIS A 17 4.375 7.678 5.014 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.512 9.916 5.785 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.402 8.383 6.628 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.033 9.360 5.756 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.377 10.419 9.810 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.130 10.158 7.984 1.00 0.76 H new ATOM 287 N LEU A 18 1.374 8.001 3.653 1.00 0.35 N ATOM 288 CA LEU A 18 0.238 7.252 3.130 1.00 0.35 C ATOM 289 C LEU A 18 0.705 6.208 2.131 1.00 0.37 C ATOM 290 O LEU A 18 0.302 5.046 2.200 1.00 0.39 O ATOM 291 CB LEU A 18 -0.750 8.196 2.455 1.00 0.44 C ATOM 292 CG LEU A 18 -2.077 7.564 2.051 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.155 8.626 1.976 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.949 6.833 0.725 1.00 0.85 C ATOM 0 H LEU A 18 1.336 9.004 3.473 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.255 6.751 3.963 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.952 9.028 3.130 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.279 8.614 1.565 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.358 6.832 2.809 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.100 8.166 1.687 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.266 9.101 2.951 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.876 9.376 1.237 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.909 6.391 0.459 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.646 7.536 -0.051 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.200 6.046 0.814 1.00 0.85 H new ATOM 306 N THR A 19 1.563 6.631 1.202 1.00 0.42 N ATOM 307 CA THR A 19 2.090 5.730 0.193 1.00 0.50 C ATOM 308 C THR A 19 2.856 4.583 0.849 1.00 0.55 C ATOM 309 O THR A 19 2.851 3.459 0.343 1.00 0.62 O ATOM 310 CB THR A 19 2.991 6.482 -0.793 1.00 0.59 C ATOM 311 OG1 THR A 19 2.291 7.560 -1.394 1.00 0.59 O ATOM 312 CG2 THR A 19 3.526 5.607 -1.909 1.00 0.73 C ATOM 0 H THR A 19 1.903 7.590 1.133 1.00 0.42 H new ATOM 0 HA THR A 19 1.250 5.314 -0.363 1.00 0.50 H new ATOM 0 HB THR A 19 3.831 6.838 -0.197 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.197 8.290 -0.747 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.155 6.204 -2.569 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.114 4.794 -1.484 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.693 5.193 -2.478 1.00 0.73 H new ATOM 320 N LEU A 20 3.491 4.865 1.996 1.00 0.54 N ATOM 321 CA LEU A 20 4.229 3.842 2.728 1.00 0.63 C ATOM 322 C LEU A 20 3.290 2.692 3.079 1.00 0.62 C ATOM 323 O LEU A 20 3.641 1.522 2.931 1.00 0.71 O ATOM 324 CB LEU A 20 4.847 4.433 4.001 1.00 0.64 C ATOM 325 CG LEU A 20 5.810 3.515 4.760 1.00 0.72 C ATOM 326 CD1 LEU A 20 5.045 2.444 5.526 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.816 2.881 3.808 1.00 0.87 C ATOM 0 H LEU A 20 3.505 5.788 2.429 1.00 0.54 H new ATOM 0 HA LEU A 20 5.037 3.467 2.100 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.379 5.346 3.734 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.040 4.720 4.675 1.00 0.64 H new ATOM 0 HG LEU A 20 6.359 4.122 5.480 1.00 0.72 H new ATOM 0 HD11 LEU A 20 5.749 1.804 6.057 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.374 2.918 6.242 1.00 0.84 H new ATOM 0 HD13 LEU A 20 4.464 1.842 4.827 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.490 2.233 4.369 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.287 2.292 3.059 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.392 3.663 3.314 1.00 0.87 H new ATOM 339 N HIS A 21 2.084 3.048 3.526 1.00 0.53 N ATOM 340 CA HIS A 21 1.064 2.073 3.882 1.00 0.53 C ATOM 341 C HIS A 21 0.771 1.139 2.718 1.00 0.54 C ATOM 342 O HIS A 21 0.778 -0.076 2.871 1.00 0.60 O ATOM 343 CB HIS A 21 -0.237 2.803 4.304 1.00 0.47 C ATOM 344 CG HIS A 21 -1.427 2.575 3.399 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.241 3.578 2.929 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.938 1.423 2.888 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.199 3.012 2.179 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.056 1.710 2.125 1.00 0.47 N ATOM 0 H HIS A 21 1.793 4.018 3.649 1.00 0.53 H new ATOM 0 HA HIS A 21 1.438 1.478 4.715 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.502 2.485 5.312 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.035 3.873 4.350 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.136 4.575 3.117 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.533 0.435 3.053 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.987 3.559 1.683 1.00 0.88 H new ATOM 356 N ILE A 22 0.466 1.738 1.574 1.00 0.51 N ATOM 357 CA ILE A 22 0.093 0.997 0.368 1.00 0.54 C ATOM 358 C ILE A 22 1.111 -0.077 -0.025 1.00 0.63 C ATOM 359 O ILE A 22 0.790 -0.968 -0.814 1.00 0.70 O ATOM 360 CB ILE A 22 -0.181 1.950 -0.819 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.058 3.123 -0.367 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.877 1.211 -1.951 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.781 4.404 -1.104 1.00 0.51 C ATOM 0 H ILE A 22 0.469 2.751 1.452 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.830 0.474 0.617 1.00 0.54 H new ATOM 0 HB ILE A 22 0.777 2.328 -1.176 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.106 2.855 -0.503 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.907 3.288 0.700 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.061 1.899 -2.776 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.244 0.393 -2.295 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.826 0.810 -1.595 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.439 5.188 -0.730 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.257 4.696 -0.948 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.960 4.257 -2.169 1.00 0.51 H new ATOM 375 N LEU A 23 2.319 -0.025 0.540 1.00 0.65 N ATOM 376 CA LEU A 23 3.327 -1.037 0.242 1.00 0.75 C ATOM 377 C LEU A 23 2.785 -2.436 0.566 1.00 0.79 C ATOM 378 O LEU A 23 3.098 -3.400 -0.127 1.00 0.86 O ATOM 379 CB LEU A 23 4.631 -0.755 1.010 1.00 0.84 C ATOM 380 CG LEU A 23 4.984 -1.742 2.132 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.491 -1.818 2.318 1.00 0.85 C ATOM 382 CD2 LEU A 23 4.306 -1.339 3.433 1.00 1.27 C ATOM 0 H LEU A 23 2.618 0.696 1.196 1.00 0.65 H new ATOM 0 HA LEU A 23 3.556 -0.997 -0.823 1.00 0.75 H new ATOM 0 HB2 LEU A 23 5.454 -0.741 0.295 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.566 0.244 1.441 1.00 0.84 H new ATOM 0 HG LEU A 23 4.621 -2.730 1.848 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.724 -2.522 3.117 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.955 -2.154 1.391 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.876 -0.832 2.579 1.00 0.85 H new ATOM 0 HD21 LEU A 23 4.568 -2.051 4.216 1.00 1.27 H new ATOM 0 HD22 LEU A 23 4.638 -0.342 3.723 1.00 1.27 H new ATOM 0 HD23 LEU A 23 3.225 -1.335 3.294 1.00 1.27 H new ATOM 394 N LEU A 24 1.958 -2.539 1.617 1.00 0.77 N ATOM 395 CA LEU A 24 1.373 -3.830 2.011 1.00 0.85 C ATOM 396 C LEU A 24 0.625 -4.497 0.853 1.00 0.79 C ATOM 397 O LEU A 24 0.577 -5.725 0.767 1.00 0.83 O ATOM 398 CB LEU A 24 0.420 -3.668 3.204 1.00 0.91 C ATOM 399 CG LEU A 24 -0.565 -2.498 3.119 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.933 -2.954 2.634 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.680 -1.815 4.473 1.00 1.80 C ATOM 0 H LEU A 24 1.681 -1.753 2.205 1.00 0.77 H new ATOM 0 HA LEU A 24 2.206 -4.471 2.300 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.150 -4.590 3.317 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.017 -3.550 4.108 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.180 -1.784 2.391 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.606 -2.098 2.586 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.838 -3.397 1.643 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.336 -3.694 3.325 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.382 -0.984 4.403 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.038 -2.531 5.213 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.298 -1.439 4.775 1.00 1.80 H new ATOM 413 N HIS A 25 0.031 -3.685 -0.023 1.00 0.72 N ATOM 414 CA HIS A 25 -0.728 -4.201 -1.160 1.00 0.70 C ATOM 415 C HIS A 25 0.169 -4.924 -2.170 1.00 0.73 C ATOM 416 O HIS A 25 0.079 -6.144 -2.321 1.00 0.75 O ATOM 417 CB HIS A 25 -1.489 -3.065 -1.854 1.00 0.69 C ATOM 418 CG HIS A 25 -2.583 -2.470 -1.018 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.740 -3.137 -0.675 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.679 -1.241 -0.451 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.484 -2.309 0.073 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.883 -1.147 0.239 1.00 0.72 N ATOM 0 H HIS A 25 0.062 -2.667 0.034 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.440 -4.929 -0.770 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.783 -2.280 -2.125 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.918 -3.442 -2.783 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -1.938 -0.459 -0.524 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.450 -2.561 0.486 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -4.230 -0.345 0.765 1.00 0.72 H new ATOM 430 N GLU A 26 1.014 -4.168 -2.876 1.00 0.80 N ATOM 431 CA GLU A 26 1.901 -4.745 -3.890 1.00 0.89 C ATOM 432 C GLU A 26 3.300 -5.053 -3.347 1.00 0.78 C ATOM 433 O GLU A 26 3.855 -6.116 -3.631 1.00 0.90 O ATOM 434 CB GLU A 26 2.006 -3.805 -5.096 1.00 1.15 C ATOM 435 CG GLU A 26 0.991 -4.102 -6.191 1.00 1.74 C ATOM 436 CD GLU A 26 -0.443 -3.924 -5.727 1.00 2.61 C ATOM 437 OE1 GLU A 26 -1.034 -4.905 -5.229 1.00 3.48 O ATOM 438 OE2 GLU A 26 -0.976 -2.803 -5.863 1.00 2.91 O ATOM 0 H GLU A 26 1.103 -3.158 -2.765 1.00 0.80 H new ATOM 0 HA GLU A 26 1.458 -5.693 -4.195 1.00 0.89 H new ATOM 0 HB2 GLU A 26 1.873 -2.777 -4.758 1.00 1.15 H new ATOM 0 HB3 GLU A 26 3.010 -3.875 -5.514 1.00 1.15 H new ATOM 0 HG2 GLU A 26 1.177 -3.445 -7.041 1.00 1.74 H new ATOM 0 HG3 GLU A 26 1.130 -5.125 -6.542 1.00 1.74 H new ATOM 445 N ASN A 27 3.872 -4.118 -2.584 1.00 0.80 N ATOM 446 CA ASN A 27 5.214 -4.294 -2.023 1.00 0.85 C ATOM 447 C ASN A 27 5.262 -5.463 -1.037 1.00 0.76 C ATOM 448 O ASN A 27 4.862 -5.333 0.122 1.00 1.61 O ATOM 449 CB ASN A 27 5.681 -3.006 -1.336 1.00 1.35 C ATOM 450 CG ASN A 27 7.158 -2.736 -1.550 1.00 1.93 C ATOM 451 OD1 ASN A 27 8.012 -3.454 -1.031 1.00 2.60 O ATOM 452 ND2 ASN A 27 7.469 -1.696 -2.319 1.00 2.43 N ATOM 0 H ASN A 27 3.428 -3.233 -2.341 1.00 0.80 H new ATOM 0 HA ASN A 27 5.888 -4.522 -2.848 1.00 0.85 H new ATOM 0 HB2 ASN A 27 5.102 -2.165 -1.717 1.00 1.35 H new ATOM 0 HB3 ASN A 27 5.479 -3.074 -0.267 1.00 1.35 H new ATOM 0 HD21 ASN A 27 8.447 -1.468 -2.498 1.00 2.43 H new ATOM 0 HD22 ASN A 27 6.729 -1.126 -2.730 1.00 2.43 H new ATOM 459 N LYS A 28 5.761 -6.605 -1.508 1.00 0.98 N ATOM 460 CA LYS A 28 5.869 -7.802 -0.674 1.00 1.34 C ATOM 461 C LYS A 28 7.089 -8.639 -1.075 1.00 2.12 C ATOM 462 O LYS A 28 7.027 -9.869 -1.120 1.00 2.87 O ATOM 463 CB LYS A 28 4.586 -8.635 -0.781 1.00 1.96 C ATOM 464 CG LYS A 28 3.574 -8.336 0.315 1.00 2.53 C ATOM 465 CD LYS A 28 2.165 -8.728 -0.103 1.00 3.45 C ATOM 466 CE LYS A 28 1.218 -8.763 1.087 1.00 4.19 C ATOM 467 NZ LYS A 28 1.302 -10.051 1.831 1.00 4.53 N ATOM 0 H LYS A 28 6.097 -6.727 -2.463 1.00 0.98 H new ATOM 0 HA LYS A 28 6.001 -7.490 0.362 1.00 1.34 H new ATOM 0 HB2 LYS A 28 4.124 -8.452 -1.751 1.00 1.96 H new ATOM 0 HB3 LYS A 28 4.845 -9.693 -0.746 1.00 1.96 H new ATOM 0 HG2 LYS A 28 3.849 -8.875 1.222 1.00 2.53 H new ATOM 0 HG3 LYS A 28 3.601 -7.273 0.556 1.00 2.53 H new ATOM 0 HD2 LYS A 28 1.794 -8.019 -0.843 1.00 3.45 H new ATOM 0 HD3 LYS A 28 2.186 -9.707 -0.581 1.00 3.45 H new ATOM 0 HE2 LYS A 28 1.453 -7.939 1.761 1.00 4.19 H new ATOM 0 HE3 LYS A 28 0.196 -8.610 0.741 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 0.641 -10.032 2.633 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 1.053 -10.836 1.196 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 2.271 -10.185 2.184 1.00 4.53 H new ATOM 481 N LYS A 29 8.201 -7.957 -1.365 1.00 2.71 N ATOM 482 CA LYS A 29 9.439 -8.629 -1.762 1.00 3.85 C ATOM 483 C LYS A 29 10.647 -7.706 -1.589 1.00 4.78 C ATOM 484 O LYS A 29 11.690 -8.187 -1.098 1.00 5.38 O ATOM 485 CB LYS A 29 9.348 -9.108 -3.216 1.00 4.19 C ATOM 486 CG LYS A 29 8.924 -8.024 -4.199 1.00 4.80 C ATOM 487 CD LYS A 29 8.157 -8.608 -5.375 1.00 5.50 C ATOM 488 CE LYS A 29 7.917 -7.568 -6.459 1.00 6.30 C ATOM 489 NZ LYS A 29 6.748 -6.698 -6.152 1.00 7.15 N ATOM 0 H LYS A 29 8.268 -6.940 -1.332 1.00 2.71 H new ATOM 0 HA LYS A 29 9.572 -9.494 -1.112 1.00 3.85 H new ATOM 0 HB2 LYS A 29 10.318 -9.501 -3.520 1.00 4.19 H new ATOM 0 HB3 LYS A 29 8.638 -9.933 -3.272 1.00 4.19 H new ATOM 0 HG2 LYS A 29 8.303 -7.289 -3.687 1.00 4.80 H new ATOM 0 HG3 LYS A 29 9.806 -7.497 -4.564 1.00 4.80 H new ATOM 0 HD2 LYS A 29 8.713 -9.447 -5.792 1.00 5.50 H new ATOM 0 HD3 LYS A 29 7.201 -9.000 -5.028 1.00 5.50 H new ATOM 0 HE2 LYS A 29 8.808 -6.951 -6.572 1.00 6.30 H new ATOM 0 HE3 LYS A 29 7.754 -8.070 -7.413 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 6.621 -6.004 -6.917 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 5.892 -7.283 -6.070 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 6.913 -6.198 -5.255 1.00 7.15 H new TER 503 LYS A 29