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 143:sc= -0.319! USER MOD Set 1.2: A 8 CYS SG : rot -64:sc= -3.27! USER MOD Set 1.3: A 10 LYS NZ :NH3+ 164:sc=-0.00149 (180deg=-0.1) USER MOD Set 1.4: A 21 HIS : no HE2:sc= -10.2! C(o=-18!,f=-22!) USER MOD Set 1.5: A 25 HIS : no HD1:sc= -3.88! C(o=-18!,f=-19!) USER MOD Single : A 1 TYR N :NH3+ 144:sc= 0.547 (180deg=0.168) 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 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=-0.00238 X(o=-0.0024,f=-0.1) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.871 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0.049) 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 -8.103 13.953 6.518 1.00 2.09 N ATOM 2 CA TYR A 1 -8.232 13.065 5.328 1.00 1.48 C ATOM 3 C TYR A 1 -7.918 13.827 4.042 1.00 1.12 C ATOM 4 O TYR A 1 -8.788 14.494 3.477 1.00 1.44 O ATOM 5 CB TYR A 1 -9.658 12.499 5.274 1.00 1.73 C ATOM 6 CG TYR A 1 -10.163 11.961 6.597 1.00 2.39 C ATOM 7 CD1 TYR A 1 -9.481 10.951 7.265 1.00 2.60 C ATOM 8 CD2 TYR A 1 -11.321 12.464 7.176 1.00 3.44 C ATOM 9 CE1 TYR A 1 -9.939 10.459 8.472 1.00 3.57 C ATOM 10 CE2 TYR A 1 -11.785 11.978 8.382 1.00 4.29 C ATOM 11 CZ TYR A 1 -11.091 10.975 9.026 1.00 4.29 C ATOM 12 OH TYR A 1 -11.552 10.487 10.228 1.00 5.32 O ATOM 0 H1 TYR A 1 -8.829 13.702 7.219 1.00 2.09 H new ATOM 0 H2 TYR A 1 -7.159 13.834 6.939 1.00 2.09 H new ATOM 0 H3 TYR A 1 -8.230 14.943 6.228 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.516 12.248 5.417 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -10.335 13.282 4.931 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -9.692 11.700 4.533 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -8.578 10.544 6.834 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -11.868 13.249 6.674 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -9.397 9.674 8.979 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -12.687 12.381 8.819 1.00 4.29 H new ATOM 0 HH TYR A 1 -12.374 10.959 10.479 1.00 5.32 H new ATOM 22 N LYS A 2 -6.670 13.727 3.588 1.00 0.88 N ATOM 23 CA LYS A 2 -6.238 14.411 2.373 1.00 0.93 C ATOM 24 C LYS A 2 -6.326 13.490 1.157 1.00 0.72 C ATOM 25 O LYS A 2 -6.993 13.814 0.174 1.00 0.91 O ATOM 26 CB LYS A 2 -4.805 14.928 2.535 1.00 1.41 C ATOM 27 CG LYS A 2 -4.335 15.799 1.379 1.00 2.00 C ATOM 28 CD LYS A 2 -4.087 17.233 1.823 1.00 2.61 C ATOM 29 CE LYS A 2 -5.339 18.085 1.688 1.00 3.34 C ATOM 30 NZ LYS A 2 -5.015 19.516 1.431 1.00 4.02 N ATOM 0 H LYS A 2 -5.941 13.179 4.044 1.00 0.88 H new ATOM 0 HA LYS A 2 -6.907 15.255 2.209 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -4.737 15.500 3.460 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -4.130 14.078 2.635 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -3.419 15.384 0.959 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -5.083 15.787 0.586 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -3.751 17.241 2.860 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -3.285 17.666 1.225 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -5.953 17.700 0.874 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -5.932 18.005 2.599 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -5.896 20.062 1.346 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -4.451 19.891 2.220 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -4.472 19.596 0.548 1.00 4.02 H new ATOM 44 N PHE A 3 -5.638 12.350 1.227 1.00 0.49 N ATOM 45 CA PHE A 3 -5.625 11.392 0.132 1.00 0.44 C ATOM 46 C PHE A 3 -6.451 10.148 0.458 1.00 0.52 C ATOM 47 O PHE A 3 -6.989 10.013 1.559 1.00 1.33 O ATOM 48 CB PHE A 3 -4.186 10.982 -0.172 1.00 0.43 C ATOM 49 CG PHE A 3 -3.514 11.839 -1.207 1.00 0.71 C ATOM 50 CD1 PHE A 3 -3.711 11.603 -2.558 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.684 12.883 -0.826 1.00 1.37 C ATOM 52 CE1 PHE A 3 -3.092 12.391 -3.510 1.00 1.73 C ATOM 53 CE2 PHE A 3 -2.064 13.674 -1.774 1.00 1.56 C ATOM 54 CZ PHE A 3 -2.268 13.428 -3.118 1.00 1.31 C ATOM 0 H PHE A 3 -5.082 12.071 2.035 1.00 0.49 H new ATOM 0 HA PHE A 3 -6.071 11.873 -0.738 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.605 11.020 0.750 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -4.178 9.946 -0.511 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -4.355 10.795 -2.871 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -2.521 13.080 0.223 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -3.253 12.196 -4.560 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -1.420 14.484 -1.465 1.00 1.56 H new ATOM 0 HZ PHE A 3 -1.784 14.045 -3.861 1.00 1.31 H new ATOM 64 N ALA A 4 -6.536 9.238 -0.515 1.00 0.50 N ATOM 65 CA ALA A 4 -7.279 7.991 -0.357 1.00 0.42 C ATOM 66 C ALA A 4 -6.720 6.909 -1.279 1.00 0.41 C ATOM 67 O ALA A 4 -6.414 7.176 -2.444 1.00 0.55 O ATOM 68 CB ALA A 4 -8.758 8.217 -0.635 1.00 0.49 C ATOM 0 H ALA A 4 -6.094 9.346 -1.428 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.167 7.652 0.673 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.299 7.278 -0.513 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.151 8.955 0.064 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.885 8.579 -1.655 1.00 0.49 H new ATOM 74 N CYS A 5 -6.581 5.691 -0.754 1.00 0.36 N ATOM 75 CA CYS A 5 -6.049 4.575 -1.537 1.00 0.37 C ATOM 76 C CYS A 5 -7.009 4.171 -2.655 1.00 0.45 C ATOM 77 O CYS A 5 -8.216 4.056 -2.439 1.00 0.50 O ATOM 78 CB CYS A 5 -5.778 3.363 -0.641 1.00 0.38 C ATOM 79 SG CYS A 5 -4.622 2.165 -1.348 1.00 0.40 S ATOM 0 H CYS A 5 -6.828 5.453 0.206 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.113 4.912 -1.983 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.384 3.711 0.314 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.723 2.861 -0.432 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.872 1.677 -0.405 1.00 0.40 H new ATOM 85 N PRO A 6 -6.476 3.938 -3.871 1.00 0.49 N ATOM 86 CA PRO A 6 -7.287 3.527 -5.022 1.00 0.59 C ATOM 87 C PRO A 6 -7.750 2.069 -4.918 1.00 0.60 C ATOM 88 O PRO A 6 -8.716 1.672 -5.573 1.00 0.67 O ATOM 89 CB PRO A 6 -6.331 3.706 -6.203 1.00 0.63 C ATOM 90 CG PRO A 6 -4.973 3.516 -5.621 1.00 0.56 C ATOM 91 CD PRO A 6 -5.043 4.043 -4.212 1.00 0.48 C ATOM 0 HA PRO A 6 -8.206 4.108 -5.107 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.531 2.977 -6.989 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.435 4.694 -6.651 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.690 2.464 -5.629 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.222 4.053 -6.201 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.426 3.455 -3.533 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.691 5.073 -4.152 1.00 0.48 H new ATOM 99 N GLU A 7 -7.054 1.280 -4.092 1.00 0.56 N ATOM 100 CA GLU A 7 -7.388 -0.129 -3.901 1.00 0.62 C ATOM 101 C GLU A 7 -8.203 -0.338 -2.624 1.00 0.64 C ATOM 102 O GLU A 7 -9.254 -0.979 -2.651 1.00 0.74 O ATOM 103 CB GLU A 7 -6.108 -0.970 -3.848 1.00 0.64 C ATOM 104 CG GLU A 7 -6.358 -2.469 -3.915 1.00 1.05 C ATOM 105 CD GLU A 7 -5.921 -3.191 -2.654 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.641 -3.098 -1.636 1.00 1.92 O ATOM 107 OE2 GLU A 7 -4.860 -3.848 -2.684 1.00 2.44 O ATOM 0 H GLU A 7 -6.254 1.598 -3.545 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.996 -0.449 -4.747 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.460 -0.681 -4.675 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.571 -0.741 -2.927 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.420 -2.649 -4.083 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.825 -2.885 -4.770 1.00 1.05 H new ATOM 114 N CYS A 8 -7.707 0.198 -1.504 1.00 0.56 N ATOM 115 CA CYS A 8 -8.390 0.060 -0.217 1.00 0.60 C ATOM 116 C CYS A 8 -9.054 1.371 0.205 1.00 0.55 C ATOM 117 O CYS A 8 -8.869 2.409 -0.430 1.00 0.52 O ATOM 118 CB CYS A 8 -7.402 -0.403 0.856 1.00 0.62 C ATOM 119 SG CYS A 8 -6.262 0.881 1.417 1.00 0.51 S ATOM 0 H CYS A 8 -6.837 0.730 -1.464 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.173 -0.690 -0.330 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -7.962 -0.775 1.714 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.824 -1.240 0.465 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.498 1.245 0.430 1.00 0.51 H new ATOM 125 N PRO A 9 -9.850 1.330 1.288 1.00 0.60 N ATOM 126 CA PRO A 9 -10.560 2.496 1.804 1.00 0.60 C ATOM 127 C PRO A 9 -9.755 3.288 2.844 1.00 0.53 C ATOM 128 O PRO A 9 -10.315 3.765 3.836 1.00 0.61 O ATOM 129 CB PRO A 9 -11.793 1.855 2.442 1.00 0.71 C ATOM 130 CG PRO A 9 -11.319 0.525 2.940 1.00 0.74 C ATOM 131 CD PRO A 9 -10.136 0.126 2.086 1.00 0.69 C ATOM 0 HA PRO A 9 -10.774 3.231 1.028 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.180 2.467 3.257 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.599 1.741 1.717 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.033 0.587 3.990 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.113 -0.218 2.869 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.280 -0.160 2.698 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.372 -0.727 1.450 1.00 0.69 H new ATOM 139 N LYS A 10 -8.446 3.437 2.616 1.00 0.45 N ATOM 140 CA LYS A 10 -7.592 4.181 3.540 1.00 0.40 C ATOM 141 C LYS A 10 -7.559 5.666 3.179 1.00 0.36 C ATOM 142 O LYS A 10 -7.903 6.053 2.060 1.00 0.45 O ATOM 143 CB LYS A 10 -6.167 3.613 3.553 1.00 0.42 C ATOM 144 CG LYS A 10 -6.065 2.219 4.153 1.00 0.59 C ATOM 145 CD LYS A 10 -5.680 2.271 5.624 1.00 0.95 C ATOM 146 CE LYS A 10 -4.961 1.003 6.060 1.00 1.27 C ATOM 147 NZ LYS A 10 -3.571 0.934 5.521 1.00 2.02 N ATOM 0 H LYS A 10 -7.960 3.054 1.805 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.017 4.074 4.538 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.787 3.587 2.532 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.522 4.288 4.116 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.020 1.704 4.044 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.325 1.638 3.603 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.038 3.134 5.802 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.575 2.409 6.230 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.930 0.960 7.149 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -5.524 0.133 5.723 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.031 0.216 6.045 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -3.602 0.678 4.514 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -3.110 1.860 5.629 1.00 2.02 H new ATOM 161 N ARG A 11 -7.145 6.486 4.140 1.00 0.35 N ATOM 162 CA ARG A 11 -7.060 7.937 3.950 1.00 0.36 C ATOM 163 C ARG A 11 -5.951 8.528 4.818 1.00 0.40 C ATOM 164 O ARG A 11 -5.874 8.243 6.015 1.00 0.48 O ATOM 165 CB ARG A 11 -8.401 8.605 4.276 1.00 0.44 C ATOM 166 CG ARG A 11 -9.056 8.089 5.551 1.00 0.53 C ATOM 167 CD ARG A 11 -10.573 8.155 5.465 1.00 1.11 C ATOM 168 NE ARG A 11 -11.207 6.927 5.949 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.478 6.595 5.705 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.263 7.397 4.988 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.968 5.455 6.181 1.00 2.89 N ATOM 0 H ARG A 11 -6.860 6.170 5.067 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.823 8.129 2.904 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.247 9.680 4.368 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.084 8.452 3.441 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.745 7.060 5.730 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.713 8.678 6.402 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.932 9.002 6.049 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.870 8.332 4.431 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.644 6.285 6.507 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.895 8.274 4.619 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.232 7.134 4.807 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.374 4.835 6.732 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.938 5.200 5.996 1.00 2.89 H new ATOM 185 N PHE A 12 -5.081 9.337 4.208 1.00 0.44 N ATOM 186 CA PHE A 12 -3.965 9.944 4.935 1.00 0.53 C ATOM 187 C PHE A 12 -3.756 11.398 4.530 1.00 0.62 C ATOM 188 O PHE A 12 -3.855 11.745 3.352 1.00 0.66 O ATOM 189 CB PHE A 12 -2.671 9.165 4.685 1.00 0.56 C ATOM 190 CG PHE A 12 -2.822 7.668 4.721 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.633 7.023 3.803 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.145 6.907 5.659 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.766 5.656 3.815 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.277 5.531 5.678 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.091 4.906 4.752 1.00 0.47 C ATOM 0 H PHE A 12 -5.127 9.585 3.220 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.217 9.909 5.995 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.271 9.453 3.713 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.935 9.461 5.432 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.169 7.603 3.067 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.508 7.393 6.383 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.400 5.169 3.089 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.746 4.946 6.414 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.197 3.831 4.763 1.00 0.47 H new ATOM 205 N MET A 13 -3.440 12.238 5.514 1.00 0.69 N ATOM 206 CA MET A 13 -3.186 13.655 5.262 1.00 0.79 C ATOM 207 C MET A 13 -1.803 13.859 4.628 1.00 0.70 C ATOM 208 O MET A 13 -1.529 14.914 4.054 1.00 0.76 O ATOM 209 CB MET A 13 -3.302 14.468 6.558 1.00 0.91 C ATOM 210 CG MET A 13 -2.343 14.029 7.656 1.00 1.48 C ATOM 211 SD MET A 13 -3.076 14.134 9.300 1.00 1.96 S ATOM 212 CE MET A 13 -4.101 12.665 9.310 1.00 3.12 C ATOM 0 H MET A 13 -3.354 11.962 6.492 1.00 0.69 H new ATOM 0 HA MET A 13 -3.942 14.011 4.562 1.00 0.79 H new ATOM 0 HB2 MET A 13 -3.122 15.519 6.332 1.00 0.91 H new ATOM 0 HB3 MET A 13 -4.323 14.393 6.931 1.00 0.91 H new ATOM 0 HG2 MET A 13 -2.027 13.003 7.468 1.00 1.48 H new ATOM 0 HG3 MET A 13 -1.448 14.650 7.621 1.00 1.48 H new ATOM 0 HE1 MET A 13 -4.621 12.591 10.265 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.831 12.725 8.503 1.00 3.12 H new ATOM 0 HE3 MET A 13 -3.475 11.784 9.168 1.00 3.12 H new ATOM 222 N ARG A 14 -0.941 12.838 4.726 1.00 0.58 N ATOM 223 CA ARG A 14 0.403 12.898 4.156 1.00 0.52 C ATOM 224 C ARG A 14 0.447 12.165 2.816 1.00 0.48 C ATOM 225 O ARG A 14 -0.377 11.286 2.554 1.00 0.48 O ATOM 226 CB ARG A 14 1.429 12.281 5.114 1.00 0.51 C ATOM 227 CG ARG A 14 1.417 12.890 6.510 1.00 0.65 C ATOM 228 CD ARG A 14 0.433 12.177 7.428 1.00 1.57 C ATOM 229 NE ARG A 14 0.782 10.770 7.631 1.00 2.36 N ATOM 230 CZ ARG A 14 -0.111 9.788 7.792 1.00 3.31 C ATOM 231 NH1 ARG A 14 -1.417 10.046 7.777 1.00 3.59 N ATOM 232 NH2 ARG A 14 0.306 8.540 7.975 1.00 4.38 N ATOM 0 H ARG A 14 -1.156 11.959 5.197 1.00 0.58 H new ATOM 0 HA ARG A 14 0.655 13.947 3.999 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.239 11.211 5.194 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.425 12.396 4.687 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.418 12.837 6.938 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.154 13.946 6.444 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.405 12.685 8.392 1.00 1.57 H new ATOM 0 HD3 ARG A 14 -0.569 12.243 7.004 1.00 1.57 H new ATOM 0 HE ARG A 14 1.771 10.522 7.651 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -1.747 11.002 7.642 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -2.088 9.288 7.901 1.00 3.59 H new ATOM 0 HH21 ARG A 14 1.305 8.333 7.992 1.00 4.38 H new ATOM 0 HH22 ARG A 14 -0.373 7.788 8.098 1.00 4.38 H new ATOM 246 N SER A 15 1.411 12.531 1.974 1.00 0.50 N ATOM 247 CA SER A 15 1.560 11.906 0.662 1.00 0.55 C ATOM 248 C SER A 15 2.581 10.768 0.701 1.00 0.51 C ATOM 249 O SER A 15 2.320 9.675 0.195 1.00 0.54 O ATOM 250 CB SER A 15 1.951 12.953 -0.379 1.00 0.66 C ATOM 251 OG SER A 15 2.946 12.473 -1.271 1.00 0.69 O ATOM 0 H SER A 15 2.099 13.256 2.176 1.00 0.50 H new ATOM 0 HA SER A 15 0.600 11.474 0.379 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.068 13.247 -0.946 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.318 13.846 0.126 1.00 0.66 H new ATOM 0 HG SER A 15 3.167 13.172 -1.922 1.00 0.69 H new ATOM 257 N ASP A 16 3.744 11.034 1.301 1.00 0.49 N ATOM 258 CA ASP A 16 4.805 10.033 1.401 1.00 0.53 C ATOM 259 C ASP A 16 4.429 8.920 2.375 1.00 0.48 C ATOM 260 O ASP A 16 4.540 7.738 2.046 1.00 0.52 O ATOM 261 CB ASP A 16 6.119 10.686 1.834 1.00 0.59 C ATOM 262 CG ASP A 16 7.323 10.071 1.147 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.815 9.030 1.631 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.772 10.629 0.124 1.00 1.27 O ATOM 0 H ASP A 16 3.973 11.933 1.724 1.00 0.49 H new ATOM 0 HA ASP A 16 4.936 9.591 0.413 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.082 11.752 1.612 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.231 10.589 2.914 1.00 0.59 H new ATOM 269 N HIS A 17 3.980 9.303 3.573 1.00 0.44 N ATOM 270 CA HIS A 17 3.582 8.331 4.589 1.00 0.44 C ATOM 271 C HIS A 17 2.431 7.461 4.090 1.00 0.38 C ATOM 272 O HIS A 17 2.401 6.257 4.344 1.00 0.42 O ATOM 273 CB HIS A 17 3.179 9.037 5.884 1.00 0.48 C ATOM 274 CG HIS A 17 4.339 9.464 6.725 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.221 9.770 8.063 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.644 9.651 6.411 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.399 10.129 8.535 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.281 10.064 7.554 1.00 0.76 N ATOM 0 H HIS A 17 3.884 10.277 3.861 1.00 0.44 H new ATOM 0 HA HIS A 17 4.440 7.690 4.791 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.579 9.913 5.638 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.545 8.370 6.468 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.098 9.503 5.442 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.607 10.426 9.552 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.274 10.285 7.633 1.00 0.76 H new ATOM 287 N LEU A 18 1.494 8.075 3.364 1.00 0.35 N ATOM 288 CA LEU A 18 0.357 7.349 2.813 1.00 0.35 C ATOM 289 C LEU A 18 0.834 6.249 1.879 1.00 0.37 C ATOM 290 O LEU A 18 0.383 5.107 1.972 1.00 0.39 O ATOM 291 CB LEU A 18 -0.553 8.304 2.050 1.00 0.44 C ATOM 292 CG LEU A 18 -1.817 7.679 1.469 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.867 8.745 1.244 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.516 6.947 0.172 1.00 0.85 C ATOM 0 H LEU A 18 1.504 9.072 3.147 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.198 6.901 3.637 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.843 9.115 2.719 1.00 0.44 H new ATOM 0 HB3 LEU A 18 0.018 8.751 1.236 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.200 6.951 2.184 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.766 8.289 0.829 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.108 9.224 2.193 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.484 9.491 0.548 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.434 6.511 -0.221 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.107 7.648 -0.555 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.790 6.156 0.361 1.00 0.85 H new ATOM 306 N THR A 19 1.753 6.600 0.980 1.00 0.42 N ATOM 307 CA THR A 19 2.291 5.638 0.036 1.00 0.50 C ATOM 308 C THR A 19 2.986 4.495 0.777 1.00 0.55 C ATOM 309 O THR A 19 2.966 3.350 0.321 1.00 0.62 O ATOM 310 CB THR A 19 3.263 6.314 -0.939 1.00 0.59 C ATOM 311 OG1 THR A 19 2.661 7.442 -1.553 1.00 0.59 O ATOM 312 CG2 THR A 19 3.746 5.395 -2.042 1.00 0.73 C ATOM 0 H THR A 19 2.135 7.541 0.890 1.00 0.42 H new ATOM 0 HA THR A 19 1.462 5.227 -0.541 1.00 0.50 H new ATOM 0 HB THR A 19 4.119 6.606 -0.331 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.618 8.180 -0.910 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.430 5.938 -2.695 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.263 4.541 -1.604 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.893 5.043 -2.622 1.00 0.73 H new ATOM 320 N LEU A 20 3.576 4.811 1.939 1.00 0.54 N ATOM 321 CA LEU A 20 4.248 3.805 2.758 1.00 0.63 C ATOM 322 C LEU A 20 3.262 2.701 3.141 1.00 0.62 C ATOM 323 O LEU A 20 3.630 1.529 3.229 1.00 0.71 O ATOM 324 CB LEU A 20 4.842 4.450 4.014 1.00 0.64 C ATOM 325 CG LEU A 20 5.868 3.595 4.765 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.128 3.412 3.931 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.203 4.225 6.109 1.00 0.87 C ATOM 0 H LEU A 20 3.599 5.754 2.328 1.00 0.54 H new ATOM 0 HA LEU A 20 5.061 3.366 2.180 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.315 5.391 3.731 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.028 4.695 4.696 1.00 0.64 H new ATOM 0 HG LEU A 20 5.431 2.612 4.944 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.844 2.802 4.482 1.00 0.84 H new ATOM 0 HD12 LEU A 20 6.875 2.917 2.994 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.569 4.386 3.719 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.933 3.605 6.630 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.619 5.220 5.951 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.297 4.302 6.711 1.00 0.87 H new ATOM 339 N HIS A 21 2.001 3.091 3.347 1.00 0.53 N ATOM 340 CA HIS A 21 0.939 2.159 3.696 1.00 0.53 C ATOM 341 C HIS A 21 0.702 1.160 2.576 1.00 0.54 C ATOM 342 O HIS A 21 0.579 -0.033 2.811 1.00 0.60 O ATOM 343 CB HIS A 21 -0.359 2.942 3.976 1.00 0.47 C ATOM 344 CG HIS A 21 -1.465 2.728 2.971 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.127 3.749 2.331 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.030 1.580 2.515 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.058 3.201 1.540 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.038 1.890 1.615 1.00 0.47 N ATOM 0 H HIS A 21 1.694 4.061 3.275 1.00 0.53 H new ATOM 0 HA HIS A 21 1.240 1.609 4.588 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.727 2.663 4.963 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.123 4.005 4.012 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.942 4.746 2.439 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.739 0.582 2.808 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.739 3.765 0.919 1.00 0.88 H new ATOM 356 N ILE A 22 0.600 1.677 1.362 1.00 0.51 N ATOM 357 CA ILE A 22 0.324 0.856 0.184 1.00 0.54 C ATOM 358 C ILE A 22 1.401 -0.211 -0.067 1.00 0.63 C ATOM 359 O ILE A 22 1.226 -1.077 -0.926 1.00 0.70 O ATOM 360 CB ILE A 22 0.125 1.736 -1.072 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.764 2.941 -0.741 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.508 0.934 -2.199 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.407 4.189 -1.502 1.00 0.51 C ATOM 0 H ILE A 22 0.705 2.672 1.161 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.604 0.324 0.391 1.00 0.54 H new ATOM 0 HB ILE A 22 1.105 2.087 -1.396 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.802 2.683 -0.952 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.697 3.147 0.327 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.638 1.574 -3.072 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.139 0.096 -2.457 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.479 0.557 -1.877 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.080 4.996 -1.213 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.620 4.473 -1.273 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.502 4.003 -2.572 1.00 0.51 H new ATOM 375 N LEU A 23 2.500 -0.173 0.697 1.00 0.65 N ATOM 376 CA LEU A 23 3.561 -1.165 0.551 1.00 0.75 C ATOM 377 C LEU A 23 3.045 -2.565 0.897 1.00 0.79 C ATOM 378 O LEU A 23 3.441 -3.546 0.264 1.00 0.86 O ATOM 379 CB LEU A 23 4.761 -0.813 1.437 1.00 0.84 C ATOM 380 CG LEU A 23 5.889 -0.057 0.730 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.411 1.312 0.270 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.094 0.079 1.649 1.00 1.27 C ATOM 0 H LEU A 23 2.673 0.530 1.416 1.00 0.65 H new ATOM 0 HA LEU A 23 3.884 -1.159 -0.490 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.410 -0.211 2.275 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.168 -1.734 1.855 1.00 0.84 H new ATOM 0 HG LEU A 23 6.187 -0.628 -0.149 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.227 1.833 -0.230 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.578 1.193 -0.423 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.085 1.892 1.133 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.887 0.619 1.132 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.807 0.628 2.546 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.452 -0.912 1.929 1.00 1.27 H new ATOM 394 N LEU A 24 2.155 -2.660 1.901 1.00 0.77 N ATOM 395 CA LEU A 24 1.598 -3.964 2.298 1.00 0.85 C ATOM 396 C LEU A 24 0.809 -4.603 1.154 1.00 0.79 C ATOM 397 O LEU A 24 0.777 -5.829 1.030 1.00 0.83 O ATOM 398 CB LEU A 24 0.707 -3.884 3.551 1.00 0.91 C ATOM 399 CG LEU A 24 0.050 -2.540 3.860 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.081 -2.242 2.882 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.462 -2.539 5.289 1.00 1.80 C ATOM 0 H LEU A 24 1.812 -1.866 2.442 1.00 0.77 H new ATOM 0 HA LEU A 24 2.458 -4.588 2.542 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.082 -4.630 3.452 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.310 -4.170 4.412 1.00 0.91 H new ATOM 0 HG LEU A 24 0.796 -1.754 3.748 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.530 -1.279 3.127 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.685 -2.210 1.867 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.838 -3.023 2.952 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.930 -1.579 5.507 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.194 -3.337 5.414 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.370 -2.700 5.974 1.00 1.80 H new ATOM 413 N HIS A 25 0.177 -3.773 0.318 1.00 0.72 N ATOM 414 CA HIS A 25 -0.605 -4.267 -0.817 1.00 0.70 C ATOM 415 C HIS A 25 0.273 -5.076 -1.772 1.00 0.73 C ATOM 416 O HIS A 25 -0.105 -6.169 -2.195 1.00 0.75 O ATOM 417 CB HIS A 25 -1.259 -3.103 -1.569 1.00 0.69 C ATOM 418 CG HIS A 25 -2.404 -2.479 -0.835 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.354 -3.194 -0.138 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.748 -1.173 -0.701 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.226 -2.319 0.382 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.900 -1.080 0.070 1.00 0.72 N ATOM 0 H HIS A 25 0.192 -2.757 0.407 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.387 -4.918 -0.427 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.506 -2.340 -1.765 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.611 -3.460 -2.537 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -2.211 -0.338 -1.126 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.084 -2.593 0.979 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -4.392 -0.228 0.339 1.00 0.72 H new ATOM 430 N GLU A 26 1.448 -4.532 -2.097 1.00 0.80 N ATOM 431 CA GLU A 26 2.387 -5.205 -2.993 1.00 0.89 C ATOM 432 C GLU A 26 2.920 -6.490 -2.361 1.00 0.78 C ATOM 433 O GLU A 26 3.006 -7.526 -3.021 1.00 0.90 O ATOM 434 CB GLU A 26 3.551 -4.271 -3.344 1.00 1.15 C ATOM 435 CG GLU A 26 4.316 -4.689 -4.591 1.00 1.74 C ATOM 436 CD GLU A 26 3.551 -4.400 -5.869 1.00 2.61 C ATOM 437 OE1 GLU A 26 3.702 -3.285 -6.411 1.00 2.91 O ATOM 438 OE2 GLU A 26 2.801 -5.288 -6.326 1.00 3.48 O ATOM 0 H GLU A 26 1.770 -3.628 -1.753 1.00 0.80 H new ATOM 0 HA GLU A 26 1.853 -5.467 -3.907 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.165 -3.262 -3.487 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.241 -4.232 -2.501 1.00 1.15 H new ATOM 0 HG2 GLU A 26 5.272 -4.167 -4.618 1.00 1.74 H new ATOM 0 HG3 GLU A 26 4.537 -5.755 -4.537 1.00 1.74 H new ATOM 445 N ASN A 27 3.271 -6.415 -1.074 1.00 0.80 N ATOM 446 CA ASN A 27 3.789 -7.571 -0.347 1.00 0.85 C ATOM 447 C ASN A 27 2.646 -8.373 0.278 1.00 0.76 C ATOM 448 O ASN A 27 2.443 -8.347 1.494 1.00 1.61 O ATOM 449 CB ASN A 27 4.776 -7.114 0.735 1.00 1.35 C ATOM 450 CG ASN A 27 5.742 -8.212 1.142 1.00 1.93 C ATOM 451 OD1 ASN A 27 5.390 -9.113 1.902 1.00 2.60 O ATOM 452 ND2 ASN A 27 6.971 -8.141 0.638 1.00 2.43 N ATOM 0 H ASN A 27 3.205 -5.564 -0.516 1.00 0.80 H new ATOM 0 HA ASN A 27 4.313 -8.217 -1.051 1.00 0.85 H new ATOM 0 HB2 ASN A 27 5.340 -6.256 0.369 1.00 1.35 H new ATOM 0 HB3 ASN A 27 4.220 -6.780 1.611 1.00 1.35 H new ATOM 0 HD21 ASN A 27 7.663 -8.851 0.879 1.00 2.43 H new ATOM 0 HD22 ASN A 27 7.222 -7.377 0.011 1.00 2.43 H new ATOM 459 N LYS A 28 1.896 -9.080 -0.569 1.00 0.98 N ATOM 460 CA LYS A 28 0.766 -9.887 -0.110 1.00 1.34 C ATOM 461 C LYS A 28 0.387 -10.945 -1.148 1.00 2.12 C ATOM 462 O LYS A 28 0.628 -10.770 -2.344 1.00 2.87 O ATOM 463 CB LYS A 28 -0.439 -8.989 0.182 1.00 1.96 C ATOM 464 CG LYS A 28 -1.292 -9.468 1.346 1.00 2.53 C ATOM 465 CD LYS A 28 -2.204 -8.364 1.858 1.00 3.45 C ATOM 466 CE LYS A 28 -2.964 -8.797 3.102 1.00 4.19 C ATOM 467 NZ LYS A 28 -2.220 -8.476 4.352 1.00 4.53 N ATOM 0 H LYS A 28 2.051 -9.110 -1.577 1.00 0.98 H new ATOM 0 HA LYS A 28 1.065 -10.397 0.805 1.00 1.34 H new ATOM 0 HB2 LYS A 28 -0.086 -7.980 0.393 1.00 1.96 H new ATOM 0 HB3 LYS A 28 -1.061 -8.929 -0.711 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -1.893 -10.321 1.032 1.00 2.53 H new ATOM 0 HG3 LYS A 28 -0.647 -9.813 2.154 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -1.612 -7.477 2.083 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -2.912 -8.085 1.077 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -3.936 -8.304 3.122 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -3.151 -9.870 3.057 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -2.774 -8.788 5.175 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -1.303 -8.966 4.346 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -2.063 -7.449 4.409 1.00 4.53 H new ATOM 481 N LYS A 29 -0.210 -12.041 -0.679 1.00 2.71 N ATOM 482 CA LYS A 29 -0.628 -13.129 -1.563 1.00 3.85 C ATOM 483 C LYS A 29 -1.842 -12.720 -2.397 1.00 4.78 C ATOM 484 O LYS A 29 -1.774 -12.848 -3.637 1.00 5.38 O ATOM 485 CB LYS A 29 -0.949 -14.388 -0.750 1.00 4.19 C ATOM 486 CG LYS A 29 0.124 -15.464 -0.840 1.00 4.80 C ATOM 487 CD LYS A 29 1.340 -15.116 0.005 1.00 5.50 C ATOM 488 CE LYS A 29 1.138 -15.500 1.463 1.00 6.30 C ATOM 489 NZ LYS A 29 1.702 -16.845 1.771 1.00 7.15 N ATOM 0 H LYS A 29 -0.415 -12.199 0.308 1.00 2.71 H new ATOM 0 HA LYS A 29 0.198 -13.347 -2.240 1.00 3.85 H new ATOM 0 HB2 LYS A 29 -1.086 -14.110 0.295 1.00 4.19 H new ATOM 0 HB3 LYS A 29 -1.896 -14.802 -1.096 1.00 4.19 H new ATOM 0 HG2 LYS A 29 -0.288 -16.418 -0.510 1.00 4.80 H new ATOM 0 HG3 LYS A 29 0.427 -15.590 -1.879 1.00 4.80 H new ATOM 0 HD2 LYS A 29 2.217 -15.630 -0.389 1.00 5.50 H new ATOM 0 HD3 LYS A 29 1.539 -14.047 -0.066 1.00 5.50 H new ATOM 0 HE2 LYS A 29 1.610 -14.754 2.103 1.00 6.30 H new ATOM 0 HE3 LYS A 29 0.073 -15.492 1.696 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 1.543 -17.067 2.774 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 1.234 -17.561 1.180 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 2.723 -16.847 1.574 1.00 7.15 H new TER 503 LYS A 29