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 147:sc= -2.08! USER MOD Set 1.2: A 8 CYS SG : rot -56:sc= -4.95! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.56! C(o=-21!,f=-23!) USER MOD Set 1.4: A 25 HIS : no HD1:sc= -4.49! C(o=-21!,f=-23!) USER MOD Set 1.5: A 28 LYS NZ :NH3+ 179:sc= 0.0551 (180deg=0) USER MOD Single : A 1 TYR N :NH3+ 153:sc= 0.353 (180deg=0.105) 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= -0.113 X(o=-0.11,f=0.0059) USER MOD Single : A 19 THR OG1 : rot 78:sc= 0.954 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -7.324 13.161 6.720 1.00 2.09 N ATOM 2 CA TYR A 1 -7.784 12.296 5.597 1.00 1.48 C ATOM 3 C TYR A 1 -7.902 13.098 4.301 1.00 1.12 C ATOM 4 O TYR A 1 -9.002 13.470 3.884 1.00 1.44 O ATOM 5 CB TYR A 1 -9.139 11.676 5.967 1.00 1.73 C ATOM 6 CG TYR A 1 -9.140 10.933 7.286 1.00 2.39 C ATOM 7 CD1 TYR A 1 -8.204 9.940 7.551 1.00 3.44 C ATOM 8 CD2 TYR A 1 -10.080 11.227 8.266 1.00 2.60 C ATOM 9 CE1 TYR A 1 -8.206 9.262 8.754 1.00 4.29 C ATOM 10 CE2 TYR A 1 -10.086 10.553 9.472 1.00 3.57 C ATOM 11 CZ TYR A 1 -9.148 9.571 9.712 1.00 4.29 C ATOM 12 OH TYR A 1 -9.153 8.898 10.911 1.00 5.32 O ATOM 0 H1 TYR A 1 -7.671 12.774 7.621 1.00 2.09 H new ATOM 0 H2 TYR A 1 -6.284 13.189 6.733 1.00 2.09 H new ATOM 0 H3 TYR A 1 -7.695 14.124 6.591 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.051 11.506 5.432 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -9.889 12.466 6.007 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -9.441 10.990 5.176 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -7.463 9.695 6.804 1.00 3.44 H new ATOM 0 HD2 TYR A 1 -10.817 11.994 8.082 1.00 2.60 H new ATOM 0 HE1 TYR A 1 -7.472 8.493 8.944 1.00 4.29 H new ATOM 0 HE2 TYR A 1 -10.823 10.794 10.224 1.00 3.57 H new ATOM 0 HH TYR A 1 -9.880 9.238 11.474 1.00 5.32 H new ATOM 22 N LYS A 2 -6.759 13.366 3.670 1.00 0.88 N ATOM 23 CA LYS A 2 -6.728 14.128 2.423 1.00 0.93 C ATOM 24 C LYS A 2 -6.718 13.200 1.210 1.00 0.72 C ATOM 25 O LYS A 2 -7.532 13.354 0.297 1.00 0.91 O ATOM 26 CB LYS A 2 -5.500 15.044 2.389 1.00 1.41 C ATOM 27 CG LYS A 2 -5.790 16.469 2.833 1.00 2.00 C ATOM 28 CD LYS A 2 -4.664 17.415 2.443 1.00 2.61 C ATOM 29 CE LYS A 2 -5.083 18.871 2.584 1.00 3.34 C ATOM 30 NZ LYS A 2 -5.775 19.374 1.364 1.00 4.02 N ATOM 0 H LYS A 2 -5.842 13.066 4.002 1.00 0.88 H new ATOM 0 HA LYS A 2 -7.631 14.737 2.381 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -4.726 14.623 3.030 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -5.099 15.063 1.376 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -6.723 16.808 2.384 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -5.929 16.493 3.914 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -3.793 17.224 3.070 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -4.364 17.220 1.413 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -5.743 18.976 3.445 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -4.203 19.484 2.780 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -6.043 20.369 1.502 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -5.137 19.298 0.547 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -6.629 18.806 1.190 1.00 4.02 H new ATOM 44 N PHE A 3 -5.788 12.243 1.202 1.00 0.49 N ATOM 45 CA PHE A 3 -5.664 11.296 0.098 1.00 0.44 C ATOM 46 C PHE A 3 -6.491 10.034 0.347 1.00 0.52 C ATOM 47 O PHE A 3 -7.067 9.854 1.422 1.00 1.33 O ATOM 48 CB PHE A 3 -4.197 10.917 -0.101 1.00 0.43 C ATOM 49 CG PHE A 3 -3.490 11.740 -1.141 1.00 0.71 C ATOM 50 CD1 PHE A 3 -3.667 11.478 -2.490 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.647 12.774 -0.767 1.00 1.37 C ATOM 52 CE1 PHE A 3 -3.015 12.232 -3.448 1.00 1.73 C ATOM 53 CE2 PHE A 3 -1.993 13.531 -1.720 1.00 1.56 C ATOM 54 CZ PHE A 3 -2.178 13.260 -3.062 1.00 1.31 C ATOM 0 H PHE A 3 -5.109 12.105 1.951 1.00 0.49 H new ATOM 0 HA PHE A 3 -6.045 11.780 -0.801 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.673 11.022 0.849 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -4.139 9.866 -0.383 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -4.322 10.676 -2.797 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -2.500 12.991 0.281 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -3.160 12.017 -4.496 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -1.338 14.334 -1.416 1.00 1.56 H new ATOM 0 HZ PHE A 3 -1.669 13.852 -3.808 1.00 1.31 H new ATOM 64 N ALA A 4 -6.535 9.160 -0.661 1.00 0.50 N ATOM 65 CA ALA A 4 -7.278 7.905 -0.570 1.00 0.42 C ATOM 66 C ALA A 4 -6.653 6.833 -1.464 1.00 0.41 C ATOM 67 O ALA A 4 -6.302 7.104 -2.614 1.00 0.55 O ATOM 68 CB ALA A 4 -8.737 8.125 -0.945 1.00 0.49 C ATOM 0 H ALA A 4 -6.062 9.301 -1.553 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.230 7.556 0.461 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.278 7.181 -0.873 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.182 8.851 -0.265 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.798 8.500 -1.967 1.00 0.49 H new ATOM 74 N CYS A 5 -6.514 5.619 -0.929 1.00 0.36 N ATOM 75 CA CYS A 5 -5.928 4.510 -1.682 1.00 0.37 C ATOM 76 C CYS A 5 -6.858 4.050 -2.805 1.00 0.45 C ATOM 77 O CYS A 5 -8.069 3.936 -2.610 1.00 0.50 O ATOM 78 CB CYS A 5 -5.622 3.327 -0.758 1.00 0.38 C ATOM 79 SG CYS A 5 -4.351 2.205 -1.385 1.00 0.40 S ATOM 0 H CYS A 5 -6.799 5.379 0.021 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.999 4.872 -2.122 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.305 3.711 0.212 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.540 2.762 -0.593 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.680 1.709 -0.388 1.00 0.40 H new ATOM 85 N PRO A 6 -6.301 3.769 -4.000 1.00 0.49 N ATOM 86 CA PRO A 6 -7.088 3.307 -5.150 1.00 0.59 C ATOM 87 C PRO A 6 -7.592 1.869 -4.979 1.00 0.60 C ATOM 88 O PRO A 6 -8.536 1.455 -5.655 1.00 0.67 O ATOM 89 CB PRO A 6 -6.095 3.392 -6.312 1.00 0.63 C ATOM 90 CG PRO A 6 -4.756 3.237 -5.678 1.00 0.56 C ATOM 91 CD PRO A 6 -4.863 3.873 -4.319 1.00 0.48 C ATOM 0 HA PRO A 6 -7.989 3.904 -5.293 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.278 2.608 -7.047 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.178 4.345 -6.835 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.483 2.185 -5.596 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.983 3.721 -6.275 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.250 3.352 -3.583 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.530 4.911 -4.334 1.00 0.48 H new ATOM 99 N GLU A 7 -6.957 1.114 -4.076 1.00 0.56 N ATOM 100 CA GLU A 7 -7.339 -0.274 -3.822 1.00 0.62 C ATOM 101 C GLU A 7 -8.176 -0.396 -2.547 1.00 0.64 C ATOM 102 O GLU A 7 -9.247 -1.005 -2.561 1.00 0.74 O ATOM 103 CB GLU A 7 -6.089 -1.153 -3.713 1.00 0.64 C ATOM 104 CG GLU A 7 -6.274 -2.552 -4.279 1.00 1.05 C ATOM 105 CD GLU A 7 -6.969 -3.490 -3.311 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.286 -4.040 -2.421 1.00 1.92 O ATOM 107 OE2 GLU A 7 -8.198 -3.674 -3.441 1.00 2.44 O ATOM 0 H GLU A 7 -6.176 1.444 -3.510 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.947 -0.614 -4.660 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.266 -0.665 -4.235 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.800 -1.230 -2.665 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.854 -2.493 -5.200 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.300 -2.965 -4.542 1.00 1.05 H new ATOM 114 N CYS A 8 -7.682 0.179 -1.447 1.00 0.56 N ATOM 115 CA CYS A 8 -8.387 0.123 -0.167 1.00 0.60 C ATOM 116 C CYS A 8 -8.979 1.481 0.208 1.00 0.55 C ATOM 117 O CYS A 8 -8.706 2.493 -0.439 1.00 0.52 O ATOM 118 CB CYS A 8 -7.442 -0.355 0.935 1.00 0.62 C ATOM 119 SG CYS A 8 -6.195 0.860 1.413 1.00 0.51 S ATOM 0 H CYS A 8 -6.798 0.687 -1.419 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.209 -0.585 -0.272 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.030 -0.621 1.813 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.940 -1.263 0.600 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.509 1.212 0.367 1.00 0.51 H new ATOM 125 N PRO A 9 -9.816 1.512 1.261 1.00 0.60 N ATOM 126 CA PRO A 9 -10.469 2.730 1.731 1.00 0.60 C ATOM 127 C PRO A 9 -9.666 3.487 2.799 1.00 0.53 C ATOM 128 O PRO A 9 -10.245 4.043 3.734 1.00 0.61 O ATOM 129 CB PRO A 9 -11.768 2.181 2.318 1.00 0.71 C ATOM 130 CG PRO A 9 -11.407 0.831 2.854 1.00 0.74 C ATOM 131 CD PRO A 9 -10.208 0.346 2.070 1.00 0.69 C ATOM 0 HA PRO A 9 -10.595 3.465 0.936 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.151 2.830 3.106 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.546 2.109 1.558 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.174 0.889 3.917 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.242 0.139 2.748 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.401 0.029 2.730 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.461 -0.509 1.442 1.00 0.69 H new ATOM 139 N LYS A 10 -8.337 3.521 2.656 1.00 0.45 N ATOM 140 CA LYS A 10 -7.490 4.229 3.614 1.00 0.40 C ATOM 141 C LYS A 10 -7.354 5.699 3.228 1.00 0.36 C ATOM 142 O LYS A 10 -7.448 6.055 2.052 1.00 0.45 O ATOM 143 CB LYS A 10 -6.103 3.586 3.711 1.00 0.42 C ATOM 144 CG LYS A 10 -6.126 2.116 4.099 1.00 0.59 C ATOM 145 CD LYS A 10 -6.019 1.931 5.604 1.00 0.95 C ATOM 146 CE LYS A 10 -5.986 0.458 5.983 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.643 -0.147 5.759 1.00 2.02 N ATOM 0 H LYS A 10 -7.831 3.071 1.893 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.970 4.161 4.590 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.598 3.689 2.750 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.510 4.135 4.443 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.049 1.659 3.741 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.302 1.597 3.609 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.117 2.422 5.969 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.865 2.415 6.092 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.263 0.347 7.031 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -6.729 -0.083 5.398 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -4.665 -1.151 6.030 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -4.389 -0.065 4.754 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -3.937 0.352 6.337 1.00 2.02 H new ATOM 161 N ARG A 11 -7.130 6.542 4.230 1.00 0.35 N ATOM 162 CA ARG A 11 -6.975 7.979 4.023 1.00 0.36 C ATOM 163 C ARG A 11 -5.847 8.521 4.892 1.00 0.40 C ATOM 164 O ARG A 11 -5.710 8.136 6.056 1.00 0.48 O ATOM 165 CB ARG A 11 -8.271 8.713 4.347 1.00 0.44 C ATOM 166 CG ARG A 11 -9.473 8.231 3.551 1.00 0.53 C ATOM 167 CD ARG A 11 -10.778 8.557 4.262 1.00 1.11 C ATOM 168 NE ARG A 11 -11.922 8.526 3.351 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.548 7.408 2.967 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.150 6.219 3.415 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.578 7.481 2.131 1.00 2.89 N ATOM 0 H ARG A 11 -7.051 6.251 5.205 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.730 8.146 2.974 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.484 8.600 5.410 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.129 9.778 4.162 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.468 8.696 2.565 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.401 7.154 3.396 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.939 7.843 5.070 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.705 9.544 4.719 1.00 1.11 H new ATOM 0 HE ARG A 11 -12.265 9.414 2.985 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.360 6.154 4.058 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.635 5.373 3.116 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.890 8.388 1.784 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.057 6.630 1.837 1.00 2.89 H new ATOM 185 N PHE A 12 -5.028 9.397 4.316 1.00 0.44 N ATOM 186 CA PHE A 12 -3.892 9.970 5.039 1.00 0.53 C ATOM 187 C PHE A 12 -3.705 11.446 4.710 1.00 0.62 C ATOM 188 O PHE A 12 -3.951 11.879 3.582 1.00 0.66 O ATOM 189 CB PHE A 12 -2.610 9.203 4.704 1.00 0.56 C ATOM 190 CG PHE A 12 -2.732 7.705 4.811 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.611 7.011 3.997 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.961 6.991 5.714 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.723 5.644 4.077 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.070 5.614 5.800 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.954 4.941 4.978 1.00 0.47 C ATOM 0 H PHE A 12 -5.127 9.725 3.355 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.103 9.883 6.105 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.303 9.458 3.690 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.816 9.539 5.371 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.219 7.553 3.288 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.268 7.514 6.357 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.414 5.120 3.433 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.466 5.067 6.508 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.042 3.866 5.042 1.00 0.47 H new ATOM 205 N MET A 13 -3.249 12.211 5.702 1.00 0.69 N ATOM 206 CA MET A 13 -3.004 13.643 5.523 1.00 0.79 C ATOM 207 C MET A 13 -1.680 13.888 4.789 1.00 0.70 C ATOM 208 O MET A 13 -1.492 14.940 4.177 1.00 0.76 O ATOM 209 CB MET A 13 -3.003 14.372 6.874 1.00 0.91 C ATOM 210 CG MET A 13 -2.200 13.672 7.961 1.00 1.48 C ATOM 211 SD MET A 13 -1.598 14.811 9.224 1.00 1.96 S ATOM 212 CE MET A 13 -1.839 13.835 10.706 1.00 3.12 C ATOM 0 H MET A 13 -3.042 11.863 6.638 1.00 0.69 H new ATOM 0 HA MET A 13 -3.815 14.043 4.914 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.603 15.376 6.732 1.00 0.91 H new ATOM 0 HB3 MET A 13 -4.032 14.484 7.214 1.00 0.91 H new ATOM 0 HG2 MET A 13 -2.821 12.909 8.431 1.00 1.48 H new ATOM 0 HG3 MET A 13 -1.353 13.158 7.507 1.00 1.48 H new ATOM 0 HE1 MET A 13 -1.512 14.406 11.575 1.00 3.12 H new ATOM 0 HE2 MET A 13 -2.895 13.588 10.811 1.00 3.12 H new ATOM 0 HE3 MET A 13 -1.257 12.916 10.635 1.00 3.12 H new ATOM 222 N ARG A 14 -0.769 12.908 4.849 1.00 0.58 N ATOM 223 CA ARG A 14 0.528 13.019 4.183 1.00 0.52 C ATOM 224 C ARG A 14 0.523 12.261 2.856 1.00 0.48 C ATOM 225 O ARG A 14 -0.304 11.373 2.639 1.00 0.48 O ATOM 226 CB ARG A 14 1.646 12.476 5.081 1.00 0.51 C ATOM 227 CG ARG A 14 1.966 13.366 6.274 1.00 0.65 C ATOM 228 CD ARG A 14 1.053 13.075 7.456 1.00 1.57 C ATOM 229 NE ARG A 14 1.793 12.596 8.624 1.00 2.36 N ATOM 230 CZ ARG A 14 2.501 13.385 9.440 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.577 14.695 9.220 1.00 3.59 N ATOM 232 NH2 ARG A 14 3.136 12.858 10.482 1.00 4.38 N ATOM 0 H ARG A 14 -0.909 12.032 5.352 1.00 0.58 H new ATOM 0 HA ARG A 14 0.712 14.075 3.986 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.360 11.488 5.443 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.549 12.348 4.483 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.004 13.217 6.571 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.864 14.412 5.985 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.506 13.980 7.721 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.313 12.329 7.166 1.00 1.57 H new ATOM 0 HE ARG A 14 1.767 11.597 8.829 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.093 15.107 8.423 1.00 3.59 H new ATOM 0 HH12 ARG A 14 3.120 15.287 9.849 1.00 3.59 H new ATOM 0 HH21 ARG A 14 3.083 11.855 10.658 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.677 13.457 11.106 1.00 4.38 H new ATOM 246 N SER A 15 1.455 12.619 1.972 1.00 0.50 N ATOM 247 CA SER A 15 1.565 11.976 0.665 1.00 0.55 C ATOM 248 C SER A 15 2.596 10.844 0.689 1.00 0.51 C ATOM 249 O SER A 15 2.364 9.778 0.119 1.00 0.54 O ATOM 250 CB SER A 15 1.917 13.009 -0.406 1.00 0.66 C ATOM 251 OG SER A 15 2.940 12.548 -1.275 1.00 0.69 O ATOM 0 H SER A 15 2.145 13.352 2.139 1.00 0.50 H new ATOM 0 HA SER A 15 0.598 11.536 0.420 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.026 13.245 -0.988 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.239 13.933 0.074 1.00 0.66 H new ATOM 0 HG SER A 15 3.134 13.236 -1.945 1.00 0.69 H new ATOM 257 N ASP A 16 3.732 11.086 1.348 1.00 0.49 N ATOM 258 CA ASP A 16 4.796 10.084 1.440 1.00 0.53 C ATOM 259 C ASP A 16 4.442 8.982 2.439 1.00 0.48 C ATOM 260 O ASP A 16 4.713 7.805 2.191 1.00 0.52 O ATOM 261 CB ASP A 16 6.134 10.742 1.813 1.00 0.59 C ATOM 262 CG ASP A 16 6.177 11.268 3.240 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.250 12.007 3.636 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.147 10.946 3.958 1.00 1.14 O ATOM 0 H ASP A 16 3.938 11.964 1.824 1.00 0.49 H new ATOM 0 HA ASP A 16 4.899 9.622 0.458 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.936 10.017 1.678 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.329 11.565 1.125 1.00 0.59 H new ATOM 269 N HIS A 17 3.828 9.364 3.561 1.00 0.44 N ATOM 270 CA HIS A 17 3.432 8.398 4.583 1.00 0.44 C ATOM 271 C HIS A 17 2.335 7.480 4.052 1.00 0.38 C ATOM 272 O HIS A 17 2.370 6.269 4.275 1.00 0.42 O ATOM 273 CB HIS A 17 2.943 9.114 5.841 1.00 0.48 C ATOM 274 CG HIS A 17 4.040 9.710 6.666 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.858 10.119 7.969 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.335 9.976 6.368 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.988 10.610 8.436 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.902 10.535 7.486 1.00 0.76 N ATOM 0 H HIS A 17 3.596 10.332 3.783 1.00 0.44 H new ATOM 0 HA HIS A 17 4.305 7.797 4.838 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.250 9.904 5.551 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.383 8.408 6.454 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.829 9.784 5.427 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.141 11.007 9.429 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.871 10.842 7.569 1.00 0.76 H new ATOM 287 N LEU A 18 1.370 8.065 3.340 1.00 0.35 N ATOM 288 CA LEU A 18 0.273 7.302 2.760 1.00 0.35 C ATOM 289 C LEU A 18 0.805 6.226 1.827 1.00 0.37 C ATOM 290 O LEU A 18 0.382 5.072 1.889 1.00 0.39 O ATOM 291 CB LEU A 18 -0.657 8.228 1.988 1.00 0.44 C ATOM 292 CG LEU A 18 -1.964 7.596 1.520 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.031 8.659 1.367 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.767 6.849 0.214 1.00 0.85 C ATOM 0 H LEU A 18 1.330 9.067 3.153 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.279 6.826 3.570 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.892 9.087 2.617 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.124 8.608 1.117 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.288 6.878 2.273 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.960 8.197 1.033 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.195 9.150 2.326 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.707 9.396 0.632 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.713 6.407 -0.099 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.419 7.542 -0.552 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.027 6.061 0.354 1.00 0.85 H new ATOM 306 N THR A 19 1.740 6.617 0.961 1.00 0.42 N ATOM 307 CA THR A 19 2.335 5.686 0.018 1.00 0.50 C ATOM 308 C THR A 19 3.049 4.557 0.760 1.00 0.55 C ATOM 309 O THR A 19 3.054 3.413 0.301 1.00 0.62 O ATOM 310 CB THR A 19 3.307 6.408 -0.922 1.00 0.59 C ATOM 311 OG1 THR A 19 2.672 7.510 -1.550 1.00 0.59 O ATOM 312 CG2 THR A 19 3.862 5.519 -2.015 1.00 0.73 C ATOM 0 H THR A 19 2.097 7.570 0.897 1.00 0.42 H new ATOM 0 HA THR A 19 1.536 5.255 -0.585 1.00 0.50 H new ATOM 0 HB THR A 19 4.131 6.732 -0.287 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.614 8.257 -0.919 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.542 6.095 -2.642 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.401 4.684 -1.567 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.043 5.137 -2.624 1.00 0.73 H new ATOM 320 N LEU A 20 3.628 4.881 1.925 1.00 0.54 N ATOM 321 CA LEU A 20 4.315 3.882 2.741 1.00 0.63 C ATOM 322 C LEU A 20 3.341 2.769 3.127 1.00 0.62 C ATOM 323 O LEU A 20 3.710 1.595 3.169 1.00 0.71 O ATOM 324 CB LEU A 20 4.908 4.531 3.996 1.00 0.64 C ATOM 325 CG LEU A 20 5.923 3.670 4.752 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.137 4.496 5.148 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.279 3.041 5.979 1.00 0.87 C ATOM 0 H LEU A 20 3.632 5.822 2.318 1.00 0.54 H new ATOM 0 HA LEU A 20 5.131 3.453 2.160 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.389 5.466 3.710 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.094 4.786 4.674 1.00 0.64 H new ATOM 0 HG LEU A 20 6.256 2.870 4.090 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.847 3.866 5.684 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.612 4.897 4.253 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.824 5.318 5.791 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.015 2.432 6.504 1.00 0.87 H new ATOM 0 HD22 LEU A 20 4.917 3.826 6.643 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.443 2.413 5.670 1.00 0.87 H new ATOM 339 N HIS A 21 2.088 3.153 3.386 1.00 0.53 N ATOM 340 CA HIS A 21 1.039 2.210 3.744 1.00 0.53 C ATOM 341 C HIS A 21 0.803 1.212 2.625 1.00 0.54 C ATOM 342 O HIS A 21 0.756 0.009 2.854 1.00 0.60 O ATOM 343 CB HIS A 21 -0.272 2.975 4.042 1.00 0.47 C ATOM 344 CG HIS A 21 -1.405 2.717 3.074 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.165 3.706 2.496 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.913 1.547 2.600 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.090 3.120 1.723 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.977 1.812 1.753 1.00 0.47 N ATOM 0 H HIS A 21 1.779 4.124 3.352 1.00 0.53 H new ATOM 0 HA HIS A 21 1.356 1.665 4.633 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.607 2.712 5.046 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.057 4.044 4.047 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.046 4.710 2.632 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.543 0.563 2.846 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.833 3.655 1.149 1.00 0.88 H new ATOM 356 N ILE A 22 0.610 1.745 1.427 1.00 0.51 N ATOM 357 CA ILE A 22 0.311 0.938 0.246 1.00 0.54 C ATOM 358 C ILE A 22 1.346 -0.165 -0.005 1.00 0.63 C ATOM 359 O ILE A 22 1.092 -1.083 -0.787 1.00 0.70 O ATOM 360 CB ILE A 22 0.123 1.824 -1.008 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.757 3.034 -0.674 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.525 1.031 -2.132 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.407 4.276 -1.449 1.00 0.51 C ATOM 0 H ILE A 22 0.656 2.747 1.243 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.633 0.433 0.453 1.00 0.54 H new ATOM 0 HB ILE A 22 1.106 2.165 -1.332 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.799 2.778 -0.868 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.675 3.247 0.392 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.649 1.672 -3.005 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.109 0.183 -2.391 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.500 0.669 -1.807 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.074 5.087 -1.157 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.624 4.559 -1.236 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.517 4.082 -2.516 1.00 0.51 H new ATOM 375 N LEU A 23 2.491 -0.109 0.685 1.00 0.65 N ATOM 376 CA LEU A 23 3.509 -1.145 0.546 1.00 0.75 C ATOM 377 C LEU A 23 2.908 -2.518 0.868 1.00 0.79 C ATOM 378 O LEU A 23 3.295 -3.526 0.272 1.00 0.86 O ATOM 379 CB LEU A 23 4.699 -0.861 1.468 1.00 0.84 C ATOM 380 CG LEU A 23 5.637 0.252 0.995 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.593 0.654 2.108 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.410 -0.190 -0.240 1.00 1.27 C ATOM 0 H LEU A 23 2.730 0.637 1.338 1.00 0.65 H new ATOM 0 HA LEU A 23 3.864 -1.145 -0.484 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.319 -0.599 2.455 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.277 -1.778 1.582 1.00 0.84 H new ATOM 0 HG LEU A 23 5.034 1.120 0.730 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.252 1.446 1.753 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.023 1.013 2.965 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.190 -0.209 2.404 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.072 0.614 -0.562 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.002 -1.074 -0.002 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.710 -0.427 -1.042 1.00 1.27 H new ATOM 394 N LEU A 24 1.945 -2.548 1.807 1.00 0.77 N ATOM 395 CA LEU A 24 1.278 -3.800 2.194 1.00 0.85 C ATOM 396 C LEU A 24 0.578 -4.454 1.001 1.00 0.79 C ATOM 397 O LEU A 24 0.571 -5.680 0.875 1.00 0.83 O ATOM 398 CB LEU A 24 0.255 -3.564 3.314 1.00 0.91 C ATOM 399 CG LEU A 24 -0.690 -2.372 3.114 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.041 -2.818 2.575 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.860 -1.619 4.424 1.00 1.80 C ATOM 0 H LEU A 24 1.614 -1.723 2.308 1.00 0.77 H new ATOM 0 HA LEU A 24 2.056 -4.471 2.558 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.347 -4.466 3.427 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.795 -3.422 4.250 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.245 -1.706 2.375 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.686 -1.949 2.445 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.904 -3.315 1.615 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.503 -3.510 3.279 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.532 -0.774 4.274 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.280 -2.287 5.176 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.110 -1.255 4.763 1.00 1.80 H new ATOM 413 N HIS A 25 -0.015 -3.628 0.133 1.00 0.72 N ATOM 414 CA HIS A 25 -0.725 -4.123 -1.049 1.00 0.70 C ATOM 415 C HIS A 25 0.175 -4.995 -1.923 1.00 0.73 C ATOM 416 O HIS A 25 -0.298 -5.942 -2.553 1.00 0.75 O ATOM 417 CB HIS A 25 -1.279 -2.955 -1.867 1.00 0.69 C ATOM 418 CG HIS A 25 -2.481 -2.315 -1.247 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.703 -2.936 -1.130 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.631 -1.086 -0.689 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.539 -2.087 -0.518 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.935 -0.951 -0.230 1.00 0.72 N ATOM 0 H HIS A 25 -0.017 -2.612 0.228 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.553 -4.740 -0.700 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.499 -2.204 -1.989 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.539 -3.310 -2.864 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -1.860 -0.334 -0.614 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.572 -2.304 -0.290 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -4.342 -0.139 0.235 1.00 0.72 H new ATOM 430 N GLU A 26 1.474 -4.678 -1.952 1.00 0.80 N ATOM 431 CA GLU A 26 2.438 -5.444 -2.743 1.00 0.89 C ATOM 432 C GLU A 26 2.374 -6.930 -2.385 1.00 0.78 C ATOM 433 O GLU A 26 2.373 -7.789 -3.269 1.00 0.90 O ATOM 434 CB GLU A 26 3.855 -4.909 -2.517 1.00 1.15 C ATOM 435 CG GLU A 26 4.872 -5.425 -3.522 1.00 1.74 C ATOM 436 CD GLU A 26 6.263 -5.555 -2.930 1.00 2.61 C ATOM 437 OE1 GLU A 26 7.009 -4.553 -2.938 1.00 3.48 O ATOM 438 OE2 GLU A 26 6.607 -6.659 -2.457 1.00 2.91 O ATOM 0 H GLU A 26 1.880 -3.897 -1.437 1.00 0.80 H new ATOM 0 HA GLU A 26 2.181 -5.331 -3.796 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.834 -3.820 -2.562 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.180 -5.181 -1.513 1.00 1.15 H new ATOM 0 HG2 GLU A 26 4.548 -6.396 -3.895 1.00 1.74 H new ATOM 0 HG3 GLU A 26 4.907 -4.750 -4.377 1.00 1.74 H new ATOM 445 N ASN A 27 2.312 -7.222 -1.083 1.00 0.80 N ATOM 446 CA ASN A 27 2.236 -8.600 -0.603 1.00 0.85 C ATOM 447 C ASN A 27 0.807 -8.940 -0.173 1.00 0.76 C ATOM 448 O ASN A 27 0.523 -9.094 1.017 1.00 1.61 O ATOM 449 CB ASN A 27 3.207 -8.809 0.564 1.00 1.35 C ATOM 450 CG ASN A 27 4.660 -8.734 0.129 1.00 1.93 C ATOM 451 OD1 ASN A 27 5.223 -7.647 -0.001 1.00 2.60 O ATOM 452 ND2 ASN A 27 5.274 -9.890 -0.097 1.00 2.43 N ATOM 0 H ASN A 27 2.313 -6.520 -0.343 1.00 0.80 H new ATOM 0 HA ASN A 27 2.519 -9.267 -1.417 1.00 0.85 H new ATOM 0 HB2 ASN A 27 3.020 -8.055 1.328 1.00 1.35 H new ATOM 0 HB3 ASN A 27 3.017 -9.780 1.022 1.00 1.35 H new ATOM 0 HD21 ASN A 27 6.251 -9.900 -0.391 1.00 2.43 H new ATOM 0 HD22 ASN A 27 4.769 -10.768 0.023 1.00 2.43 H new ATOM 459 N LYS A 28 -0.090 -9.050 -1.153 1.00 0.98 N ATOM 460 CA LYS A 28 -1.491 -9.367 -0.886 1.00 1.34 C ATOM 461 C LYS A 28 -1.797 -10.828 -1.207 1.00 2.12 C ATOM 462 O LYS A 28 -1.348 -11.356 -2.227 1.00 2.87 O ATOM 463 CB LYS A 28 -2.407 -8.452 -1.703 1.00 1.96 C ATOM 464 CG LYS A 28 -3.677 -8.046 -0.969 1.00 2.53 C ATOM 465 CD LYS A 28 -3.484 -6.754 -0.191 1.00 3.45 C ATOM 466 CE LYS A 28 -4.814 -6.091 0.131 1.00 4.19 C ATOM 467 NZ LYS A 28 -4.672 -5.023 1.159 1.00 4.53 N ATOM 0 H LYS A 28 0.130 -8.924 -2.141 1.00 0.98 H new ATOM 0 HA LYS A 28 -1.675 -9.204 0.176 1.00 1.34 H new ATOM 0 HB2 LYS A 28 -1.855 -7.554 -1.980 1.00 1.96 H new ATOM 0 HB3 LYS A 28 -2.679 -8.958 -2.629 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -4.489 -7.922 -1.686 1.00 2.53 H new ATOM 0 HG3 LYS A 28 -3.974 -8.842 -0.286 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -2.947 -6.963 0.734 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -2.866 -6.068 -0.771 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -5.236 -5.664 -0.779 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -5.518 -6.844 0.486 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -5.599 -4.586 1.336 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -4.310 -5.437 2.042 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -4.008 -4.299 0.818 1.00 4.53 H new ATOM 481 N LYS A 29 -2.565 -11.475 -0.330 1.00 2.71 N ATOM 482 CA LYS A 29 -2.936 -12.878 -0.518 1.00 3.85 C ATOM 483 C LYS A 29 -4.150 -13.012 -1.441 1.00 4.78 C ATOM 484 O LYS A 29 -5.076 -12.177 -1.336 1.00 5.38 O ATOM 485 CB LYS A 29 -3.223 -13.545 0.834 1.00 4.19 C ATOM 486 CG LYS A 29 -4.432 -12.976 1.563 1.00 4.80 C ATOM 487 CD LYS A 29 -4.289 -13.104 3.071 1.00 5.50 C ATOM 488 CE LYS A 29 -4.633 -14.507 3.550 1.00 6.30 C ATOM 489 NZ LYS A 29 -4.437 -14.658 5.019 1.00 7.15 N ATOM 0 H LYS A 29 -2.942 -11.050 0.517 1.00 2.71 H new ATOM 0 HA LYS A 29 -2.094 -13.384 -0.989 1.00 3.85 H new ATOM 0 HB2 LYS A 29 -3.377 -14.612 0.675 1.00 4.19 H new ATOM 0 HB3 LYS A 29 -2.345 -13.441 1.472 1.00 4.19 H new ATOM 0 HG2 LYS A 29 -4.557 -11.926 1.297 1.00 4.80 H new ATOM 0 HG3 LYS A 29 -5.332 -13.497 1.237 1.00 4.80 H new ATOM 0 HD2 LYS A 29 -3.267 -12.860 3.362 1.00 5.50 H new ATOM 0 HD3 LYS A 29 -4.941 -12.381 3.561 1.00 5.50 H new ATOM 0 HE2 LYS A 29 -5.669 -14.733 3.297 1.00 6.30 H new ATOM 0 HE3 LYS A 29 -4.011 -15.232 3.025 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 -4.682 -15.628 5.304 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 -3.443 -14.468 5.258 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 -5.049 -13.984 5.522 1.00 7.15 H new TER 503 LYS A 29