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 172:sc= -3.88! USER MOD Set 1.2: A 8 CYS SG : rot -100:sc= -5.03! USER MOD Set 1.3: A 21 HIS : no HD1:sc= -12! C(o=-22!,f=-24!) USER MOD Set 1.4: A 25 HIS : no HE2:sc= -0.949 K(o=-22,f=-24) USER MOD Single : A 1 TYR N :NH3+ -157:sc= 0.686 (180deg=0.142) 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= -0.0755 X(o=-0.075,f=-0.5) USER MOD Single : A 19 THR OG1 : rot 74:sc= 1.03 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0.11) 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 -7.133 16.206 3.338 1.00 2.09 N ATOM 2 CA TYR A 1 -7.337 14.733 3.451 1.00 1.48 C ATOM 3 C TYR A 1 -7.783 14.122 2.117 1.00 1.12 C ATOM 4 O TYR A 1 -8.673 13.269 2.077 1.00 1.44 O ATOM 5 CB TYR A 1 -8.379 14.461 4.551 1.00 1.73 C ATOM 6 CG TYR A 1 -9.753 15.039 4.268 1.00 2.39 C ATOM 7 CD1 TYR A 1 -10.007 16.396 4.429 1.00 2.60 C ATOM 8 CD2 TYR A 1 -10.796 14.224 3.845 1.00 3.44 C ATOM 9 CE1 TYR A 1 -11.258 16.923 4.174 1.00 3.57 C ATOM 10 CE2 TYR A 1 -12.050 14.744 3.589 1.00 4.29 C ATOM 11 CZ TYR A 1 -12.276 16.094 3.754 1.00 4.29 C ATOM 12 OH TYR A 1 -13.524 16.616 3.499 1.00 5.32 O ATOM 0 H1 TYR A 1 -6.486 16.525 4.087 1.00 2.09 H new ATOM 0 H2 TYR A 1 -6.724 16.430 2.408 1.00 2.09 H new ATOM 0 H3 TYR A 1 -8.047 16.692 3.440 1.00 2.09 H new ATOM 0 HA TYR A 1 -6.390 14.263 3.714 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -8.472 13.384 4.688 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -8.012 14.871 5.492 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -9.213 17.049 4.759 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -10.623 13.166 3.714 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -11.438 17.980 4.303 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -12.849 14.096 3.261 1.00 4.29 H new ATOM 0 HH TYR A 1 -14.126 15.898 3.211 1.00 5.32 H new ATOM 22 N LYS A 2 -7.151 14.558 1.024 1.00 0.88 N ATOM 23 CA LYS A 2 -7.479 14.052 -0.310 1.00 0.93 C ATOM 24 C LYS A 2 -6.637 12.821 -0.675 1.00 0.72 C ATOM 25 O LYS A 2 -6.645 12.382 -1.827 1.00 0.91 O ATOM 26 CB LYS A 2 -7.275 15.154 -1.353 1.00 1.41 C ATOM 27 CG LYS A 2 -8.304 15.134 -2.473 1.00 2.00 C ATOM 28 CD LYS A 2 -8.848 16.525 -2.759 1.00 2.61 C ATOM 29 CE LYS A 2 -7.901 17.328 -3.637 1.00 3.34 C ATOM 30 NZ LYS A 2 -8.146 18.793 -3.527 1.00 4.02 N ATOM 0 H LYS A 2 -6.410 15.259 1.037 1.00 0.88 H new ATOM 0 HA LYS A 2 -8.526 13.747 -0.301 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -7.311 16.123 -0.856 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -6.279 15.054 -1.785 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -7.851 14.727 -3.377 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -9.125 14.470 -2.202 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -9.818 16.443 -3.249 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -9.010 17.053 -1.819 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -6.871 17.110 -3.354 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -8.018 17.018 -4.675 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -7.480 19.303 -4.141 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -9.121 19.005 -3.822 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -8.009 19.095 -2.541 1.00 4.02 H new ATOM 44 N PHE A 3 -5.917 12.266 0.304 1.00 0.49 N ATOM 45 CA PHE A 3 -5.084 11.099 0.083 1.00 0.44 C ATOM 46 C PHE A 3 -5.879 9.819 0.331 1.00 0.52 C ATOM 47 O PHE A 3 -6.387 9.599 1.432 1.00 1.33 O ATOM 48 CB PHE A 3 -3.867 11.146 1.010 1.00 0.43 C ATOM 49 CG PHE A 3 -3.266 12.518 1.178 1.00 0.71 C ATOM 50 CD1 PHE A 3 -3.752 13.394 2.136 1.00 1.37 C ATOM 51 CD2 PHE A 3 -2.212 12.929 0.377 1.00 1.53 C ATOM 52 CE1 PHE A 3 -3.201 14.651 2.293 1.00 1.56 C ATOM 53 CE2 PHE A 3 -1.656 14.185 0.529 1.00 1.73 C ATOM 54 CZ PHE A 3 -2.151 15.047 1.488 1.00 1.31 C ATOM 0 H PHE A 3 -5.900 12.616 1.262 1.00 0.49 H new ATOM 0 HA PHE A 3 -4.747 11.102 -0.953 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -4.157 10.767 1.990 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.103 10.473 0.621 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -4.573 13.090 2.768 1.00 1.37 H new ATOM 0 HD2 PHE A 3 -1.821 12.260 -0.375 1.00 1.53 H new ATOM 0 HE1 PHE A 3 -3.591 15.323 3.044 1.00 1.56 H new ATOM 0 HE2 PHE A 3 -0.835 14.492 -0.102 1.00 1.73 H new ATOM 0 HZ PHE A 3 -1.718 16.029 1.608 1.00 1.31 H new ATOM 64 N ALA A 4 -5.988 8.980 -0.700 1.00 0.50 N ATOM 65 CA ALA A 4 -6.726 7.725 -0.591 1.00 0.42 C ATOM 66 C ALA A 4 -6.091 6.625 -1.440 1.00 0.41 C ATOM 67 O ALA A 4 -5.482 6.900 -2.477 1.00 0.55 O ATOM 68 CB ALA A 4 -8.179 7.933 -0.997 1.00 0.49 C ATOM 0 H ALA A 4 -5.575 9.148 -1.617 1.00 0.50 H new ATOM 0 HA ALA A 4 -6.688 7.404 0.450 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.719 6.990 -0.912 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.637 8.674 -0.342 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.222 8.284 -2.028 1.00 0.49 H new ATOM 74 N CYS A 5 -6.243 5.379 -0.992 1.00 0.36 N ATOM 75 CA CYS A 5 -5.690 4.231 -1.705 1.00 0.37 C ATOM 76 C CYS A 5 -6.642 3.770 -2.811 1.00 0.45 C ATOM 77 O CYS A 5 -7.853 3.696 -2.605 1.00 0.50 O ATOM 78 CB CYS A 5 -5.428 3.076 -0.733 1.00 0.38 C ATOM 79 SG CYS A 5 -4.394 1.757 -1.406 1.00 0.40 S ATOM 0 H CYS A 5 -6.746 5.140 -0.137 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.747 4.536 -2.159 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -4.952 3.473 0.164 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.384 2.651 -0.426 1.00 0.38 H new ATOM 0 HG CYS A 5 -4.086 0.921 -0.459 1.00 0.40 H new ATOM 85 N PRO A 6 -6.103 3.450 -4.003 1.00 0.49 N ATOM 86 CA PRO A 6 -6.914 2.987 -5.137 1.00 0.59 C ATOM 87 C PRO A 6 -7.512 1.594 -4.913 1.00 0.60 C ATOM 88 O PRO A 6 -8.434 1.190 -5.624 1.00 0.67 O ATOM 89 CB PRO A 6 -5.918 2.961 -6.300 1.00 0.63 C ATOM 90 CG PRO A 6 -4.587 2.787 -5.656 1.00 0.56 C ATOM 91 CD PRO A 6 -4.667 3.507 -4.339 1.00 0.48 C ATOM 0 HA PRO A 6 -7.775 3.634 -5.305 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.134 2.144 -6.988 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -5.960 3.884 -6.878 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.359 1.731 -5.510 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.795 3.201 -6.280 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.057 3.021 -3.578 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.314 4.535 -4.421 1.00 0.48 H new ATOM 99 N GLU A 7 -6.982 0.862 -3.926 1.00 0.56 N ATOM 100 CA GLU A 7 -7.461 -0.482 -3.618 1.00 0.62 C ATOM 101 C GLU A 7 -8.308 -0.497 -2.344 1.00 0.64 C ATOM 102 O GLU A 7 -9.377 -1.109 -2.313 1.00 0.74 O ATOM 103 CB GLU A 7 -6.278 -1.443 -3.470 1.00 0.64 C ATOM 104 CG GLU A 7 -6.674 -2.912 -3.499 1.00 1.05 C ATOM 105 CD GLU A 7 -6.386 -3.625 -2.190 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.999 -3.258 -1.163 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.548 -4.551 -2.192 1.00 2.44 O ATOM 0 H GLU A 7 -6.220 1.182 -3.328 1.00 0.56 H new ATOM 0 HA GLU A 7 -8.091 -0.808 -4.445 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.565 -1.253 -4.272 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.766 -1.233 -2.531 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.737 -2.993 -3.725 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.138 -3.412 -4.306 1.00 1.05 H new ATOM 114 N CYS A 8 -7.821 0.166 -1.292 1.00 0.56 N ATOM 115 CA CYS A 8 -8.534 0.214 -0.015 1.00 0.60 C ATOM 116 C CYS A 8 -8.958 1.640 0.345 1.00 0.55 C ATOM 117 O CYS A 8 -8.524 2.608 -0.279 1.00 0.52 O ATOM 118 CB CYS A 8 -7.660 -0.369 1.095 1.00 0.62 C ATOM 119 SG CYS A 8 -6.191 0.611 1.461 1.00 0.51 S ATOM 0 H CYS A 8 -6.938 0.676 -1.300 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.439 -0.385 -0.118 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.257 -0.463 2.002 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.352 -1.375 0.810 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.156 0.074 0.886 1.00 0.51 H new ATOM 125 N PRO A 9 -9.837 1.779 1.356 1.00 0.60 N ATOM 126 CA PRO A 9 -10.352 3.071 1.801 1.00 0.60 C ATOM 127 C PRO A 9 -9.558 3.696 2.959 1.00 0.53 C ATOM 128 O PRO A 9 -10.141 4.090 3.972 1.00 0.61 O ATOM 129 CB PRO A 9 -11.759 2.691 2.257 1.00 0.71 C ATOM 130 CG PRO A 9 -11.614 1.312 2.822 1.00 0.74 C ATOM 131 CD PRO A 9 -10.427 0.674 2.131 1.00 0.69 C ATOM 0 HA PRO A 9 -10.298 3.830 1.021 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.135 3.388 3.006 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.463 2.706 1.425 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.458 1.351 3.900 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.519 0.728 2.652 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.717 0.266 2.850 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.734 -0.148 1.485 1.00 0.69 H new ATOM 139 N LYS A 10 -8.234 3.805 2.807 1.00 0.45 N ATOM 140 CA LYS A 10 -7.400 4.402 3.849 1.00 0.40 C ATOM 141 C LYS A 10 -7.156 5.885 3.567 1.00 0.36 C ATOM 142 O LYS A 10 -7.077 6.306 2.411 1.00 0.45 O ATOM 143 CB LYS A 10 -6.059 3.671 3.978 1.00 0.42 C ATOM 144 CG LYS A 10 -6.177 2.155 4.009 1.00 0.59 C ATOM 145 CD LYS A 10 -6.057 1.613 5.426 1.00 0.95 C ATOM 146 CE LYS A 10 -7.355 1.775 6.203 1.00 1.27 C ATOM 147 NZ LYS A 10 -7.114 1.900 7.669 1.00 2.02 N ATOM 0 H LYS A 10 -7.724 3.491 1.982 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.938 4.304 4.792 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.420 3.958 3.143 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.562 4.004 4.889 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.135 1.855 3.584 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.400 1.716 3.384 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.784 0.558 5.390 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -5.253 2.133 5.948 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.884 2.658 5.846 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -8.001 0.918 6.013 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -8.023 2.009 8.162 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.632 1.046 8.016 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -6.519 2.733 7.853 1.00 2.02 H new ATOM 161 N ARG A 11 -7.037 6.666 4.638 1.00 0.35 N ATOM 162 CA ARG A 11 -6.800 8.105 4.537 1.00 0.36 C ATOM 163 C ARG A 11 -5.666 8.521 5.467 1.00 0.40 C ATOM 164 O ARG A 11 -5.586 8.056 6.606 1.00 0.48 O ATOM 165 CB ARG A 11 -8.064 8.887 4.887 1.00 0.44 C ATOM 166 CG ARG A 11 -9.276 8.511 4.046 1.00 0.53 C ATOM 167 CD ARG A 11 -10.062 7.372 4.676 1.00 1.11 C ATOM 168 NE ARG A 11 -11.454 7.346 4.224 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.848 6.892 3.031 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.961 6.426 2.154 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.139 6.905 2.714 1.00 2.89 N ATOM 0 H ARG A 11 -7.102 6.322 5.596 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.521 8.331 3.508 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.300 8.725 5.939 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -7.866 9.952 4.765 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.923 9.380 3.930 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.951 8.221 3.047 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.584 6.424 4.431 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.036 7.471 5.761 1.00 1.11 H new ATOM 0 HE ARG A 11 -12.169 7.697 4.861 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -9.969 6.413 2.390 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -11.274 6.082 1.246 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.824 7.261 3.381 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.444 6.559 1.804 1.00 2.89 H new ATOM 185 N PHE A 12 -4.778 9.378 4.969 1.00 0.44 N ATOM 186 CA PHE A 12 -3.629 9.831 5.751 1.00 0.53 C ATOM 187 C PHE A 12 -3.416 11.334 5.603 1.00 0.62 C ATOM 188 O PHE A 12 -3.751 11.917 4.573 1.00 0.66 O ATOM 189 CB PHE A 12 -2.369 9.082 5.314 1.00 0.56 C ATOM 190 CG PHE A 12 -2.493 7.579 5.371 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.465 6.931 4.631 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.639 6.817 6.152 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.590 5.565 4.663 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.761 5.438 6.189 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.742 4.814 5.440 1.00 0.47 C ATOM 0 H PHE A 12 -4.831 9.772 4.030 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.832 9.618 6.801 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.120 9.377 4.295 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.538 9.391 5.948 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.138 7.511 4.017 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -0.872 7.303 6.737 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.356 5.080 4.077 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.092 4.851 6.801 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.841 3.739 5.466 1.00 0.47 H new ATOM 205 N MET A 13 -2.846 11.953 6.637 1.00 0.69 N ATOM 206 CA MET A 13 -2.577 13.391 6.619 1.00 0.79 C ATOM 207 C MET A 13 -1.451 13.723 5.638 1.00 0.70 C ATOM 208 O MET A 13 -1.482 14.764 4.978 1.00 0.76 O ATOM 209 CB MET A 13 -2.211 13.886 8.022 1.00 0.91 C ATOM 210 CG MET A 13 -3.392 13.938 8.977 1.00 1.48 C ATOM 211 SD MET A 13 -3.068 14.962 10.426 1.00 1.96 S ATOM 212 CE MET A 13 -3.514 16.581 9.803 1.00 3.12 C ATOM 0 H MET A 13 -2.562 11.482 7.496 1.00 0.69 H new ATOM 0 HA MET A 13 -3.484 13.899 6.290 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.445 13.233 8.440 1.00 0.91 H new ATOM 0 HB3 MET A 13 -1.773 14.881 7.944 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.264 14.326 8.450 1.00 1.48 H new ATOM 0 HG3 MET A 13 -3.639 12.926 9.299 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.367 17.325 10.586 1.00 3.12 H new ATOM 0 HE2 MET A 13 -2.886 16.827 8.946 1.00 3.12 H new ATOM 0 HE3 MET A 13 -4.560 16.578 9.497 1.00 3.12 H new ATOM 222 N ARG A 14 -0.462 12.831 5.547 1.00 0.58 N ATOM 223 CA ARG A 14 0.674 13.025 4.648 1.00 0.52 C ATOM 224 C ARG A 14 0.503 12.218 3.362 1.00 0.48 C ATOM 225 O ARG A 14 -0.271 11.259 3.315 1.00 0.48 O ATOM 226 CB ARG A 14 1.975 12.619 5.343 1.00 0.51 C ATOM 227 CG ARG A 14 2.438 13.610 6.401 1.00 0.65 C ATOM 228 CD ARG A 14 2.140 13.105 7.805 1.00 1.57 C ATOM 229 NE ARG A 14 3.354 12.686 8.506 1.00 2.36 N ATOM 230 CZ ARG A 14 4.115 13.498 9.245 1.00 3.31 C ATOM 231 NH1 ARG A 14 3.799 14.784 9.384 1.00 3.59 N ATOM 232 NH2 ARG A 14 5.200 13.021 9.847 1.00 4.38 N ATOM 0 H ARG A 14 -0.427 11.966 6.087 1.00 0.58 H new ATOM 0 HA ARG A 14 0.718 14.083 4.388 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.839 11.642 5.807 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.758 12.509 4.593 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.509 13.783 6.295 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.943 14.568 6.245 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.645 13.891 8.375 1.00 1.57 H new ATOM 0 HD3 ARG A 14 1.446 12.266 7.749 1.00 1.57 H new ATOM 0 HE ARG A 14 3.638 11.710 8.425 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.969 15.158 8.924 1.00 3.59 H new ATOM 0 HH12 ARG A 14 4.387 15.395 9.951 1.00 3.59 H new ATOM 0 HH21 ARG A 14 5.450 12.037 9.744 1.00 4.38 H new ATOM 0 HH22 ARG A 14 5.783 13.639 10.412 1.00 4.38 H new ATOM 246 N SER A 15 1.240 12.612 2.324 1.00 0.50 N ATOM 247 CA SER A 15 1.185 11.929 1.034 1.00 0.55 C ATOM 248 C SER A 15 2.187 10.776 0.986 1.00 0.51 C ATOM 249 O SER A 15 1.848 9.668 0.570 1.00 0.54 O ATOM 250 CB SER A 15 1.439 12.919 -0.103 1.00 0.66 C ATOM 251 OG SER A 15 2.441 12.461 -0.998 1.00 0.69 O ATOM 0 H SER A 15 1.883 13.403 2.353 1.00 0.50 H new ATOM 0 HA SER A 15 0.187 11.510 0.908 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.512 13.085 -0.652 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.739 13.880 0.314 1.00 0.66 H new ATOM 0 HG SER A 15 2.571 13.122 -1.710 1.00 0.69 H new ATOM 257 N ASP A 16 3.422 11.049 1.418 1.00 0.49 N ATOM 258 CA ASP A 16 4.476 10.037 1.428 1.00 0.53 C ATOM 259 C ASP A 16 4.143 8.907 2.399 1.00 0.48 C ATOM 260 O ASP A 16 4.303 7.732 2.070 1.00 0.52 O ATOM 261 CB ASP A 16 5.821 10.666 1.803 1.00 0.59 C ATOM 262 CG ASP A 16 6.941 10.229 0.880 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.518 9.146 1.120 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.242 10.966 -0.082 1.00 1.14 O ATOM 0 H ASP A 16 3.714 11.963 1.765 1.00 0.49 H new ATOM 0 HA ASP A 16 4.546 9.620 0.424 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.732 11.752 1.773 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.072 10.395 2.828 1.00 0.59 H new ATOM 269 N HIS A 17 3.673 9.273 3.595 1.00 0.44 N ATOM 270 CA HIS A 17 3.308 8.289 4.613 1.00 0.44 C ATOM 271 C HIS A 17 2.204 7.366 4.106 1.00 0.38 C ATOM 272 O HIS A 17 2.300 6.146 4.240 1.00 0.42 O ATOM 273 CB HIS A 17 2.853 8.987 5.895 1.00 0.48 C ATOM 274 CG HIS A 17 3.931 9.134 6.919 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.670 9.251 8.265 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.277 9.199 6.789 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.807 9.384 8.919 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.799 9.355 8.049 1.00 0.76 N ATOM 0 H HIS A 17 3.537 10.243 3.880 1.00 0.44 H new ATOM 0 HA HIS A 17 4.191 7.689 4.831 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.468 9.975 5.642 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.027 8.425 6.330 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.836 9.139 5.867 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.910 9.498 9.988 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.790 9.435 8.276 1.00 0.76 H new ATOM 287 N LEU A 18 1.162 7.954 3.512 1.00 0.35 N ATOM 288 CA LEU A 18 0.052 7.177 2.969 1.00 0.35 C ATOM 289 C LEU A 18 0.561 6.185 1.935 1.00 0.37 C ATOM 290 O LEU A 18 0.175 5.016 1.941 1.00 0.39 O ATOM 291 CB LEU A 18 -0.982 8.096 2.326 1.00 0.44 C ATOM 292 CG LEU A 18 -2.295 7.418 1.932 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.444 8.407 1.975 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.188 6.797 0.553 1.00 0.85 C ATOM 0 H LEU A 18 1.067 8.963 3.397 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.417 6.634 3.790 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.204 8.908 3.018 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.542 8.546 1.436 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.493 6.625 2.653 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.368 7.904 1.691 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.543 8.806 2.985 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.247 9.223 1.280 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -3.134 6.321 0.294 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.960 7.572 -0.178 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.393 6.051 0.551 1.00 0.85 H new ATOM 306 N THR A 19 1.436 6.662 1.050 1.00 0.42 N ATOM 307 CA THR A 19 2.006 5.817 0.016 1.00 0.50 C ATOM 308 C THR A 19 2.792 4.664 0.640 1.00 0.55 C ATOM 309 O THR A 19 2.798 3.551 0.109 1.00 0.62 O ATOM 310 CB THR A 19 2.907 6.633 -0.917 1.00 0.59 C ATOM 311 OG1 THR A 19 2.204 7.742 -1.451 1.00 0.59 O ATOM 312 CG2 THR A 19 3.451 5.832 -2.081 1.00 0.73 C ATOM 0 H THR A 19 1.761 7.629 1.033 1.00 0.42 H new ATOM 0 HA THR A 19 1.188 5.402 -0.573 1.00 0.50 H new ATOM 0 HB THR A 19 3.744 6.955 -0.297 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.089 8.423 -0.755 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.080 6.471 -2.700 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.042 4.997 -1.704 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.623 5.450 -2.678 1.00 0.73 H new ATOM 320 N LEU A 20 3.434 4.930 1.785 1.00 0.54 N ATOM 321 CA LEU A 20 4.197 3.905 2.494 1.00 0.63 C ATOM 322 C LEU A 20 3.270 2.761 2.903 1.00 0.62 C ATOM 323 O LEU A 20 3.656 1.592 2.877 1.00 0.71 O ATOM 324 CB LEU A 20 4.881 4.503 3.729 1.00 0.64 C ATOM 325 CG LEU A 20 5.975 3.633 4.353 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.140 4.491 4.822 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.413 2.818 5.509 1.00 0.87 C ATOM 0 H LEU A 20 3.438 5.845 2.236 1.00 0.54 H new ATOM 0 HA LEU A 20 4.969 3.517 1.829 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.316 5.464 3.454 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.121 4.701 4.485 1.00 0.64 H new ATOM 0 HG LEU A 20 6.342 2.945 3.592 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.907 3.854 5.262 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.560 5.030 3.973 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.789 5.205 5.567 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.204 2.205 5.941 1.00 0.87 H new ATOM 0 HD22 LEU A 20 5.018 3.491 6.271 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.613 2.173 5.145 1.00 0.87 H new ATOM 339 N HIS A 21 2.035 3.118 3.265 1.00 0.53 N ATOM 340 CA HIS A 21 1.023 2.152 3.663 1.00 0.53 C ATOM 341 C HIS A 21 0.682 1.209 2.516 1.00 0.54 C ATOM 342 O HIS A 21 0.630 -0.005 2.686 1.00 0.60 O ATOM 343 CB HIS A 21 -0.249 2.903 4.115 1.00 0.47 C ATOM 344 CG HIS A 21 -1.457 2.718 3.227 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.233 3.752 2.763 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.021 1.586 2.728 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.221 3.225 2.028 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.135 1.917 1.975 1.00 0.47 N ATOM 0 H HIS A 21 1.714 4.086 3.288 1.00 0.53 H new ATOM 0 HA HIS A 21 1.417 1.556 4.486 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.506 2.576 5.123 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.021 3.967 4.174 1.00 0.47 H new ATOM 0 HD2 HIS A 21 -1.656 0.583 2.893 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.991 3.804 1.540 1.00 0.88 H new ATOM 0 HE2 HIS A 21 -3.758 1.278 1.482 1.00 0.47 H new ATOM 356 N ILE A 22 0.402 1.801 1.363 1.00 0.51 N ATOM 357 CA ILE A 22 -0.006 1.053 0.176 1.00 0.54 C ATOM 358 C ILE A 22 0.991 -0.046 -0.212 1.00 0.63 C ATOM 359 O ILE A 22 0.640 -0.961 -0.961 1.00 0.70 O ATOM 360 CB ILE A 22 -0.281 1.996 -1.018 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.122 3.196 -0.563 1.00 0.56 C ATOM 362 CG2 ILE A 22 -1.020 1.256 -2.119 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.822 4.467 -1.309 1.00 0.51 C ATOM 0 H ILE A 22 0.450 2.810 1.222 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.937 0.551 0.440 1.00 0.54 H new ATOM 0 HB ILE A 22 0.676 2.348 -1.402 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.178 2.955 -0.685 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.954 3.362 0.501 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.206 1.934 -2.952 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.415 0.417 -2.462 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.970 0.885 -1.734 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.456 5.269 -0.931 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.225 4.734 -1.166 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -1.017 4.320 -2.371 1.00 0.51 H new ATOM 375 N LEU A 23 2.215 0.011 0.326 1.00 0.65 N ATOM 376 CA LEU A 23 3.213 -1.019 0.047 1.00 0.75 C ATOM 377 C LEU A 23 2.711 -2.393 0.516 1.00 0.79 C ATOM 378 O LEU A 23 3.138 -3.424 -0.006 1.00 0.86 O ATOM 379 CB LEU A 23 4.543 -0.686 0.728 1.00 0.84 C ATOM 380 CG LEU A 23 5.525 0.120 -0.130 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.804 1.474 0.505 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.819 -0.655 -0.331 1.00 1.27 C ATOM 0 H LEU A 23 2.533 0.753 0.950 1.00 0.65 H new ATOM 0 HA LEU A 23 3.374 -1.051 -1.030 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.337 -0.126 1.640 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.024 -1.617 1.027 1.00 0.84 H new ATOM 0 HG LEU A 23 5.071 0.288 -1.106 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.503 2.031 -0.119 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.872 2.033 0.594 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.237 1.329 1.495 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.504 -0.067 -0.942 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.278 -0.855 0.637 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.604 -1.599 -0.832 1.00 1.27 H new ATOM 394 N LEU A 24 1.788 -2.394 1.495 1.00 0.77 N ATOM 395 CA LEU A 24 1.211 -3.636 2.023 1.00 0.85 C ATOM 396 C LEU A 24 0.619 -4.479 0.894 1.00 0.79 C ATOM 397 O LEU A 24 0.885 -5.678 0.797 1.00 0.83 O ATOM 398 CB LEU A 24 0.108 -3.335 3.050 1.00 0.91 C ATOM 399 CG LEU A 24 0.500 -2.409 4.207 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.668 -1.500 4.581 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.953 -3.223 5.411 1.00 1.80 C ATOM 0 H LEU A 24 1.428 -1.547 1.934 1.00 0.77 H new ATOM 0 HA LEU A 24 2.015 -4.190 2.509 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.737 -2.890 2.525 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.238 -4.280 3.469 1.00 0.91 H new ATOM 0 HG LEU A 24 1.332 -1.784 3.884 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.373 -0.849 5.404 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.947 -0.893 3.720 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.519 -2.108 4.887 1.00 1.74 H new ATOM 0 HD21 LEU A 24 1.228 -2.550 6.223 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.141 -3.873 5.737 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.815 -3.830 5.136 1.00 1.80 H new ATOM 413 N HIS A 25 -0.185 -3.835 0.044 1.00 0.72 N ATOM 414 CA HIS A 25 -0.826 -4.510 -1.087 1.00 0.70 C ATOM 415 C HIS A 25 0.215 -5.094 -2.044 1.00 0.73 C ATOM 416 O HIS A 25 -0.014 -6.140 -2.654 1.00 0.75 O ATOM 417 CB HIS A 25 -1.744 -3.542 -1.844 1.00 0.69 C ATOM 418 CG HIS A 25 -2.629 -2.724 -0.951 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.710 -3.231 -0.264 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.567 -1.408 -0.632 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.259 -2.228 0.435 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.600 -1.100 0.245 1.00 0.72 N ATOM 0 H HIS A 25 -0.408 -2.842 0.119 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.425 -5.328 -0.687 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -1.131 -2.871 -2.446 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -2.367 -4.111 -2.534 1.00 0.69 H new ATOM 0 HD1 HIS A 25 -4.035 -4.198 -0.284 1.00 0.82 H new ATOM 0 HD2 HIS A 25 -1.831 -0.709 -1.001 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.127 -2.329 1.070 1.00 0.84 H new ATOM 430 N GLU A 26 1.360 -4.417 -2.165 1.00 0.80 N ATOM 431 CA GLU A 26 2.437 -4.875 -3.040 1.00 0.89 C ATOM 432 C GLU A 26 3.403 -5.794 -2.284 1.00 0.78 C ATOM 433 O GLU A 26 4.618 -5.584 -2.298 1.00 0.90 O ATOM 434 CB GLU A 26 3.192 -3.675 -3.625 1.00 1.15 C ATOM 435 CG GLU A 26 2.355 -2.828 -4.571 1.00 1.74 C ATOM 436 CD GLU A 26 1.979 -3.566 -5.842 1.00 2.61 C ATOM 437 OE1 GLU A 26 2.762 -3.515 -6.814 1.00 2.91 O ATOM 438 OE2 GLU A 26 0.900 -4.197 -5.866 1.00 3.48 O ATOM 0 H GLU A 26 1.563 -3.550 -1.667 1.00 0.80 H new ATOM 0 HA GLU A 26 1.994 -5.445 -3.857 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.548 -3.047 -2.808 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.073 -4.035 -4.157 1.00 1.15 H new ATOM 0 HG2 GLU A 26 1.447 -2.509 -4.059 1.00 1.74 H new ATOM 0 HG3 GLU A 26 2.909 -1.926 -4.830 1.00 1.74 H new ATOM 445 N ASN A 27 2.849 -6.813 -1.625 1.00 0.80 N ATOM 446 CA ASN A 27 3.652 -7.768 -0.863 1.00 0.85 C ATOM 447 C ASN A 27 3.142 -9.196 -1.073 1.00 0.76 C ATOM 448 O ASN A 27 2.836 -9.909 -0.114 1.00 1.61 O ATOM 449 CB ASN A 27 3.628 -7.405 0.627 1.00 1.35 C ATOM 450 CG ASN A 27 4.918 -7.773 1.336 1.00 1.93 C ATOM 451 OD1 ASN A 27 5.213 -8.951 1.541 1.00 2.60 O ATOM 452 ND2 ASN A 27 5.697 -6.765 1.717 1.00 2.43 N ATOM 0 H ASN A 27 1.846 -6.997 -1.604 1.00 0.80 H new ATOM 0 HA ASN A 27 4.680 -7.719 -1.221 1.00 0.85 H new ATOM 0 HB2 ASN A 27 3.451 -6.335 0.734 1.00 1.35 H new ATOM 0 HB3 ASN A 27 2.794 -7.916 1.109 1.00 1.35 H new ATOM 0 HD21 ASN A 27 6.576 -6.954 2.199 1.00 2.43 H new ATOM 0 HD22 ASN A 27 5.415 -5.803 1.528 1.00 2.43 H new ATOM 459 N LYS A 28 3.052 -9.606 -2.340 1.00 0.98 N ATOM 460 CA LYS A 28 2.579 -10.946 -2.686 1.00 1.34 C ATOM 461 C LYS A 28 3.743 -11.930 -2.803 1.00 2.12 C ATOM 462 O LYS A 28 4.910 -11.532 -2.808 1.00 2.87 O ATOM 463 CB LYS A 28 1.792 -10.907 -3.999 1.00 1.96 C ATOM 464 CG LYS A 28 0.368 -10.396 -3.841 1.00 2.53 C ATOM 465 CD LYS A 28 -0.522 -10.851 -4.990 1.00 3.45 C ATOM 466 CE LYS A 28 -0.473 -9.876 -6.156 1.00 4.19 C ATOM 467 NZ LYS A 28 -1.596 -10.092 -7.110 1.00 4.53 N ATOM 0 H LYS A 28 3.301 -9.028 -3.143 1.00 0.98 H new ATOM 0 HA LYS A 28 1.923 -11.288 -1.885 1.00 1.34 H new ATOM 0 HB2 LYS A 28 2.320 -10.272 -4.711 1.00 1.96 H new ATOM 0 HB3 LYS A 28 1.764 -11.910 -4.426 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -0.045 -10.753 -2.897 1.00 2.53 H new ATOM 0 HG3 LYS A 28 0.375 -9.307 -3.795 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -0.206 -11.838 -5.327 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -1.549 -10.948 -4.639 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -0.511 -8.855 -5.777 1.00 4.19 H new ATOM 0 HE3 LYS A 28 0.476 -9.986 -6.681 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -1.526 -9.407 -7.890 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -1.546 -11.058 -7.492 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -2.502 -9.962 -6.615 1.00 4.53 H new ATOM 481 N LYS A 29 3.414 -13.220 -2.895 1.00 2.71 N ATOM 482 CA LYS A 29 4.427 -14.267 -3.013 1.00 3.85 C ATOM 483 C LYS A 29 5.157 -14.183 -4.354 1.00 4.78 C ATOM 484 O LYS A 29 6.406 -14.187 -4.347 1.00 5.38 O ATOM 485 CB LYS A 29 3.787 -15.651 -2.852 1.00 4.19 C ATOM 486 CG LYS A 29 4.474 -16.524 -1.814 1.00 4.80 C ATOM 487 CD LYS A 29 5.802 -17.062 -2.325 1.00 5.50 C ATOM 488 CE LYS A 29 6.205 -18.339 -1.603 1.00 6.30 C ATOM 489 NZ LYS A 29 6.674 -18.073 -0.214 1.00 7.15 N ATOM 0 H LYS A 29 2.454 -13.563 -2.890 1.00 2.71 H new ATOM 0 HA LYS A 29 5.156 -14.116 -2.217 1.00 3.85 H new ATOM 0 HB2 LYS A 29 2.740 -15.528 -2.575 1.00 4.19 H new ATOM 0 HB3 LYS A 29 3.804 -16.164 -3.814 1.00 4.19 H new ATOM 0 HG2 LYS A 29 4.640 -15.946 -0.905 1.00 4.80 H new ATOM 0 HG3 LYS A 29 3.822 -17.356 -1.548 1.00 4.80 H new ATOM 0 HD2 LYS A 29 5.729 -17.256 -3.395 1.00 5.50 H new ATOM 0 HD3 LYS A 29 6.577 -16.307 -2.190 1.00 5.50 H new ATOM 0 HE2 LYS A 29 5.356 -19.022 -1.574 1.00 6.30 H new ATOM 0 HE3 LYS A 29 6.996 -18.837 -2.163 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 6.938 -18.970 0.241 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 7.500 -17.442 -0.241 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 5.911 -17.621 0.329 1.00 7.15 H new TER 503 LYS A 29