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 142:sc= -2.18! USER MOD Set 1.2: A 8 CYS SG : rot -55:sc= -3.83! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -8.87! C(o=-18!,f=-24!) USER MOD Set 1.4: A 25 HIS : no HD1:sc= -3! C(o=-18!,f=-20!) USER MOD Single : A 1 TYR N :NH3+ -167:sc= 0.861 (180deg=0.314) 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= -0.941 K(o=-0.94,f=-1.8!) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.12 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.187) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -8.790 13.719 5.621 1.00 2.09 N ATOM 2 CA TYR A 1 -8.513 12.734 4.539 1.00 1.48 C ATOM 3 C TYR A 1 -8.054 13.434 3.258 1.00 1.12 C ATOM 4 O TYR A 1 -8.848 13.697 2.353 1.00 1.44 O ATOM 5 CB TYR A 1 -9.777 11.886 4.291 1.00 1.73 C ATOM 6 CG TYR A 1 -10.991 12.669 3.824 1.00 2.39 C ATOM 7 CD1 TYR A 1 -11.654 13.545 4.676 1.00 2.60 C ATOM 8 CD2 TYR A 1 -11.476 12.523 2.528 1.00 3.44 C ATOM 9 CE1 TYR A 1 -12.762 14.252 4.250 1.00 3.57 C ATOM 10 CE2 TYR A 1 -12.583 13.227 2.097 1.00 4.29 C ATOM 11 CZ TYR A 1 -13.222 14.091 2.961 1.00 4.29 C ATOM 12 OH TYR A 1 -14.326 14.793 2.535 1.00 5.32 O ATOM 0 H1 TYR A 1 -8.883 13.220 6.529 1.00 2.09 H new ATOM 0 H2 TYR A 1 -8.006 14.400 5.679 1.00 2.09 H new ATOM 0 H3 TYR A 1 -9.674 14.225 5.412 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.700 12.079 4.852 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -9.546 11.125 3.546 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -10.033 11.363 5.213 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -11.297 13.675 5.687 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -10.978 11.848 1.848 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -13.266 14.928 4.925 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -12.947 13.101 1.088 1.00 4.29 H new ATOM 0 HH TYR A 1 -14.518 14.566 1.601 1.00 5.32 H new ATOM 22 N LYS A 2 -6.759 13.737 3.195 1.00 0.88 N ATOM 23 CA LYS A 2 -6.182 14.411 2.032 1.00 0.93 C ATOM 24 C LYS A 2 -6.133 13.479 0.822 1.00 0.72 C ATOM 25 O LYS A 2 -6.528 13.865 -0.280 1.00 0.91 O ATOM 26 CB LYS A 2 -4.774 14.920 2.354 1.00 1.41 C ATOM 27 CG LYS A 2 -4.761 16.180 3.208 1.00 2.00 C ATOM 28 CD LYS A 2 -4.482 17.418 2.371 1.00 2.61 C ATOM 29 CE LYS A 2 -4.639 18.691 3.188 1.00 3.34 C ATOM 30 NZ LYS A 2 -4.978 19.863 2.334 1.00 4.02 N ATOM 0 H LYS A 2 -6.089 13.527 3.935 1.00 0.88 H new ATOM 0 HA LYS A 2 -6.822 15.259 1.787 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -4.223 14.135 2.871 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -4.246 15.118 1.421 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -5.721 16.289 3.712 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -4.002 16.086 3.985 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -3.471 17.366 1.968 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -5.163 17.444 1.520 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -5.420 18.549 3.935 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -3.714 18.892 3.728 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -5.076 20.710 2.930 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -4.221 20.016 1.637 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -5.874 19.683 1.838 1.00 4.02 H new ATOM 44 N PHE A 3 -5.639 12.258 1.032 1.00 0.49 N ATOM 45 CA PHE A 3 -5.529 11.279 -0.039 1.00 0.44 C ATOM 46 C PHE A 3 -6.398 10.049 0.232 1.00 0.52 C ATOM 47 O PHE A 3 -6.976 9.907 1.312 1.00 1.33 O ATOM 48 CB PHE A 3 -4.073 10.853 -0.199 1.00 0.43 C ATOM 49 CG PHE A 3 -3.344 11.577 -1.295 1.00 0.71 C ATOM 50 CD1 PHE A 3 -2.694 12.773 -1.037 1.00 1.37 C ATOM 51 CD2 PHE A 3 -3.308 11.064 -2.581 1.00 1.53 C ATOM 52 CE1 PHE A 3 -2.021 13.443 -2.040 1.00 1.56 C ATOM 53 CE2 PHE A 3 -2.637 11.730 -3.590 1.00 1.73 C ATOM 54 CZ PHE A 3 -1.993 12.921 -3.318 1.00 1.31 C ATOM 0 H PHE A 3 -5.309 11.927 1.939 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.883 11.746 -0.958 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.550 11.019 0.743 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -4.038 9.782 -0.398 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -2.714 13.186 -0.039 1.00 1.37 H new ATOM 0 HD2 PHE A 3 -3.810 10.133 -2.798 1.00 1.53 H new ATOM 0 HE1 PHE A 3 -1.517 14.374 -1.825 1.00 1.56 H new ATOM 0 HE2 PHE A 3 -2.617 11.320 -4.589 1.00 1.73 H new ATOM 0 HZ PHE A 3 -1.468 13.444 -4.104 1.00 1.31 H new ATOM 64 N ALA A 4 -6.472 9.161 -0.760 1.00 0.50 N ATOM 65 CA ALA A 4 -7.254 7.932 -0.649 1.00 0.42 C ATOM 66 C ALA A 4 -6.619 6.811 -1.471 1.00 0.41 C ATOM 67 O ALA A 4 -6.185 7.033 -2.603 1.00 0.55 O ATOM 68 CB ALA A 4 -8.689 8.175 -1.097 1.00 0.49 C ATOM 0 H ALA A 4 -5.996 9.273 -1.655 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.264 7.624 0.397 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.259 7.250 -1.009 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.142 8.942 -0.468 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.695 8.507 -2.135 1.00 0.49 H new ATOM 74 N CYS A 5 -6.561 5.610 -0.895 1.00 0.36 N ATOM 75 CA CYS A 5 -5.969 4.460 -1.580 1.00 0.37 C ATOM 76 C CYS A 5 -6.880 3.941 -2.691 1.00 0.45 C ATOM 77 O CYS A 5 -8.097 3.851 -2.517 1.00 0.50 O ATOM 78 CB CYS A 5 -5.680 3.328 -0.590 1.00 0.38 C ATOM 79 SG CYS A 5 -4.474 2.120 -1.188 1.00 0.40 S ATOM 0 H CYS A 5 -6.915 5.408 0.040 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.034 4.798 -2.026 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.316 3.759 0.343 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.613 2.812 -0.361 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.709 1.747 -0.205 1.00 0.40 H new ATOM 85 N PRO A 6 -6.296 3.578 -3.849 1.00 0.49 N ATOM 86 CA PRO A 6 -7.055 3.049 -4.988 1.00 0.59 C ATOM 87 C PRO A 6 -7.506 1.600 -4.774 1.00 0.60 C ATOM 88 O PRO A 6 -8.404 1.118 -5.467 1.00 0.67 O ATOM 89 CB PRO A 6 -6.053 3.131 -6.141 1.00 0.63 C ATOM 90 CG PRO A 6 -4.719 3.002 -5.490 1.00 0.56 C ATOM 91 CD PRO A 6 -4.847 3.644 -4.135 1.00 0.48 C ATOM 0 HA PRO A 6 -7.976 3.606 -5.158 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.218 2.335 -6.867 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.143 4.076 -6.678 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.431 1.955 -5.399 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.948 3.494 -6.082 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.266 3.110 -3.383 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.488 4.673 -4.144 1.00 0.48 H new ATOM 99 N GLU A 7 -6.873 0.910 -3.819 1.00 0.56 N ATOM 100 CA GLU A 7 -7.198 -0.479 -3.520 1.00 0.62 C ATOM 101 C GLU A 7 -8.079 -0.593 -2.276 1.00 0.64 C ATOM 102 O GLU A 7 -9.082 -1.308 -2.284 1.00 0.74 O ATOM 103 CB GLU A 7 -5.907 -1.273 -3.318 1.00 0.64 C ATOM 104 CG GLU A 7 -5.344 -1.861 -4.602 1.00 1.05 C ATOM 105 CD GLU A 7 -4.639 -0.822 -5.457 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.447 -0.551 -5.200 1.00 2.44 O ATOM 107 OE2 GLU A 7 -5.283 -0.277 -6.378 1.00 1.92 O ATOM 0 H GLU A 7 -6.129 1.299 -3.240 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.756 -0.887 -4.362 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.157 -0.622 -2.868 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.095 -2.081 -2.611 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.644 -2.660 -4.356 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.153 -2.312 -5.177 1.00 1.05 H new ATOM 114 N CYS A 8 -7.693 0.109 -1.207 1.00 0.56 N ATOM 115 CA CYS A 8 -8.442 0.079 0.047 1.00 0.60 C ATOM 116 C CYS A 8 -9.038 1.446 0.376 1.00 0.55 C ATOM 117 O CYS A 8 -8.740 2.443 -0.283 1.00 0.52 O ATOM 118 CB CYS A 8 -7.532 -0.382 1.187 1.00 0.62 C ATOM 119 SG CYS A 8 -6.277 0.826 1.657 1.00 0.51 S ATOM 0 H CYS A 8 -6.865 0.705 -1.187 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.265 -0.626 -0.070 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.146 -0.611 2.058 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.038 -1.308 0.892 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.580 1.157 0.611 1.00 0.51 H new ATOM 125 N PRO A 9 -9.907 1.503 1.401 1.00 0.60 N ATOM 126 CA PRO A 9 -10.564 2.734 1.824 1.00 0.60 C ATOM 127 C PRO A 9 -9.781 3.518 2.887 1.00 0.53 C ATOM 128 O PRO A 9 -10.378 4.105 3.793 1.00 0.61 O ATOM 129 CB PRO A 9 -11.881 2.210 2.396 1.00 0.71 C ATOM 130 CG PRO A 9 -11.554 0.858 2.953 1.00 0.74 C ATOM 131 CD PRO A 9 -10.330 0.355 2.221 1.00 0.69 C ATOM 0 HA PRO A 9 -10.668 3.447 1.006 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.266 2.873 3.171 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.647 2.143 1.624 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.363 0.920 4.024 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.391 0.174 2.817 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.547 0.051 2.915 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.563 -0.512 1.603 1.00 0.69 H new ATOM 139 N LYS A 10 -8.448 3.544 2.771 1.00 0.45 N ATOM 140 CA LYS A 10 -7.618 4.277 3.726 1.00 0.40 C ATOM 141 C LYS A 10 -7.524 5.753 3.334 1.00 0.36 C ATOM 142 O LYS A 10 -7.757 6.117 2.179 1.00 0.45 O ATOM 143 CB LYS A 10 -6.214 3.663 3.827 1.00 0.42 C ATOM 144 CG LYS A 10 -6.205 2.222 4.317 1.00 0.59 C ATOM 145 CD LYS A 10 -5.901 2.136 5.806 1.00 0.95 C ATOM 146 CE LYS A 10 -4.463 1.710 6.062 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.276 0.240 5.899 1.00 2.02 N ATOM 0 H LYS A 10 -7.928 3.070 2.032 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.092 4.203 4.705 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.738 3.706 2.847 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.610 4.270 4.502 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.173 1.763 4.116 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.461 1.653 3.760 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.082 3.105 6.271 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.581 1.425 6.276 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -3.801 2.238 5.375 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.173 2.002 7.071 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.282 -0.006 6.083 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -4.888 -0.264 6.572 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.527 -0.036 4.928 1.00 2.02 H new ATOM 161 N ARG A 11 -7.190 6.594 4.309 1.00 0.35 N ATOM 162 CA ARG A 11 -7.071 8.037 4.083 1.00 0.36 C ATOM 163 C ARG A 11 -5.957 8.630 4.943 1.00 0.40 C ATOM 164 O ARG A 11 -5.877 8.357 6.143 1.00 0.48 O ATOM 165 CB ARG A 11 -8.400 8.739 4.390 1.00 0.44 C ATOM 166 CG ARG A 11 -9.104 8.208 5.632 1.00 0.53 C ATOM 167 CD ARG A 11 -10.301 9.067 6.006 1.00 1.11 C ATOM 168 NE ARG A 11 -11.243 8.356 6.868 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.364 8.896 7.351 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.689 10.154 7.060 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.162 8.176 8.130 1.00 2.89 N ATOM 0 H ARG A 11 -6.996 6.303 5.267 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.822 8.196 3.034 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.216 9.806 4.517 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.064 8.630 3.533 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.431 7.183 5.455 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.402 8.179 6.465 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.955 9.968 6.513 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.813 9.389 5.099 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.031 7.389 7.115 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.079 10.713 6.463 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.548 10.558 7.434 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.918 7.212 8.358 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.019 8.586 8.500 1.00 2.89 H new ATOM 185 N PHE A 12 -5.084 9.424 4.318 1.00 0.44 N ATOM 186 CA PHE A 12 -3.960 10.031 5.030 1.00 0.53 C ATOM 187 C PHE A 12 -3.763 11.488 4.626 1.00 0.62 C ATOM 188 O PHE A 12 -4.001 11.864 3.476 1.00 0.66 O ATOM 189 CB PHE A 12 -2.672 9.251 4.756 1.00 0.56 C ATOM 190 CG PHE A 12 -2.812 7.755 4.877 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.690 7.062 4.061 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.055 7.042 5.793 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.814 5.698 4.153 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.177 5.668 5.891 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.061 4.996 5.066 1.00 0.47 C ATOM 0 H PHE A 12 -5.134 9.660 3.327 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.191 9.996 6.095 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.323 9.491 3.752 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.902 9.589 5.450 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.286 7.603 3.341 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.363 7.565 6.437 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.504 5.175 3.508 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.584 5.121 6.609 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.160 3.923 5.138 1.00 0.47 H new ATOM 205 N MET A 13 -3.309 12.301 5.580 1.00 0.69 N ATOM 206 CA MET A 13 -3.055 13.719 5.329 1.00 0.79 C ATOM 207 C MET A 13 -1.721 13.916 4.599 1.00 0.70 C ATOM 208 O MET A 13 -1.518 14.931 3.932 1.00 0.76 O ATOM 209 CB MET A 13 -3.058 14.511 6.643 1.00 0.91 C ATOM 210 CG MET A 13 -2.026 14.034 7.652 1.00 1.48 C ATOM 211 SD MET A 13 -1.760 15.215 8.989 1.00 1.96 S ATOM 212 CE MET A 13 -1.924 14.149 10.420 1.00 3.12 C ATOM 0 H MET A 13 -3.110 12.001 6.534 1.00 0.69 H new ATOM 0 HA MET A 13 -3.856 14.094 4.692 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.877 15.563 6.422 1.00 0.91 H new ATOM 0 HB3 MET A 13 -4.049 14.446 7.093 1.00 0.91 H new ATOM 0 HG2 MET A 13 -2.349 13.082 8.073 1.00 1.48 H new ATOM 0 HG3 MET A 13 -1.081 13.852 7.140 1.00 1.48 H new ATOM 0 HE1 MET A 13 -1.785 14.735 11.328 1.00 3.12 H new ATOM 0 HE2 MET A 13 -2.917 13.699 10.427 1.00 3.12 H new ATOM 0 HE3 MET A 13 -1.170 13.363 10.377 1.00 3.12 H new ATOM 222 N ARG A 14 -0.820 12.936 4.729 1.00 0.58 N ATOM 223 CA ARG A 14 0.489 12.996 4.082 1.00 0.52 C ATOM 224 C ARG A 14 0.500 12.164 2.801 1.00 0.48 C ATOM 225 O ARG A 14 -0.313 11.254 2.632 1.00 0.48 O ATOM 226 CB ARG A 14 1.576 12.491 5.035 1.00 0.51 C ATOM 227 CG ARG A 14 1.776 13.373 6.259 1.00 0.65 C ATOM 228 CD ARG A 14 3.242 13.459 6.651 1.00 1.57 C ATOM 229 NE ARG A 14 4.033 14.205 5.671 1.00 2.36 N ATOM 230 CZ ARG A 14 5.316 14.531 5.838 1.00 3.31 C ATOM 231 NH1 ARG A 14 5.965 14.178 6.945 1.00 3.59 N ATOM 232 NH2 ARG A 14 5.953 15.213 4.893 1.00 4.38 N ATOM 0 H ARG A 14 -0.977 12.091 5.278 1.00 0.58 H new ATOM 0 HA ARG A 14 0.692 14.036 3.825 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.320 11.483 5.362 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.518 12.420 4.492 1.00 0.51 H new ATOM 0 HG2 ARG A 14 1.394 14.373 6.054 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.198 12.976 7.093 1.00 0.65 H new ATOM 0 HD2 ARG A 14 3.328 13.939 7.626 1.00 1.57 H new ATOM 0 HD3 ARG A 14 3.649 12.453 6.754 1.00 1.57 H new ATOM 0 HE ARG A 14 3.575 14.494 4.807 1.00 2.36 H new ATOM 0 HH11 ARG A 14 5.482 13.654 7.674 1.00 3.59 H new ATOM 0 HH12 ARG A 14 6.946 14.432 7.064 1.00 3.59 H new ATOM 0 HH21 ARG A 14 5.461 15.486 4.042 1.00 4.38 H new ATOM 0 HH22 ARG A 14 6.934 15.464 5.018 1.00 4.38 H new ATOM 246 N SER A 15 1.432 12.484 1.903 1.00 0.50 N ATOM 247 CA SER A 15 1.557 11.769 0.637 1.00 0.55 C ATOM 248 C SER A 15 2.574 10.630 0.745 1.00 0.51 C ATOM 249 O SER A 15 2.320 9.518 0.281 1.00 0.54 O ATOM 250 CB SER A 15 1.936 12.739 -0.485 1.00 0.66 C ATOM 251 OG SER A 15 3.131 12.353 -1.148 1.00 0.69 O ATOM 0 H SER A 15 2.111 13.234 2.031 1.00 0.50 H new ATOM 0 HA SER A 15 0.591 11.325 0.397 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.122 12.791 -1.208 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.059 13.740 -0.071 1.00 0.66 H new ATOM 0 HG SER A 15 3.335 12.998 -1.857 1.00 0.69 H new ATOM 257 N ASP A 16 3.722 10.916 1.366 1.00 0.49 N ATOM 258 CA ASP A 16 4.774 9.913 1.539 1.00 0.53 C ATOM 259 C ASP A 16 4.350 8.843 2.541 1.00 0.48 C ATOM 260 O ASP A 16 4.482 7.647 2.273 1.00 0.52 O ATOM 261 CB ASP A 16 6.076 10.569 1.997 1.00 0.59 C ATOM 262 CG ASP A 16 7.298 9.909 1.388 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.748 8.879 1.931 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.803 10.420 0.366 1.00 1.27 O ATOM 0 H ASP A 16 3.945 11.832 1.756 1.00 0.49 H new ATOM 0 HA ASP A 16 4.941 9.437 0.573 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.063 11.625 1.726 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.143 10.519 3.084 1.00 0.59 H new ATOM 269 N HIS A 17 3.836 9.280 3.694 1.00 0.44 N ATOM 270 CA HIS A 17 3.383 8.358 4.736 1.00 0.44 C ATOM 271 C HIS A 17 2.290 7.437 4.204 1.00 0.38 C ATOM 272 O HIS A 17 2.318 6.229 4.438 1.00 0.42 O ATOM 273 CB HIS A 17 2.858 9.125 5.948 1.00 0.48 C ATOM 274 CG HIS A 17 3.933 9.693 6.823 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.668 10.367 7.997 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.282 9.692 6.689 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.804 10.757 8.545 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.798 10.360 7.772 1.00 0.76 N ATOM 0 H HIS A 17 3.724 10.266 3.928 1.00 0.44 H new ATOM 0 HA HIS A 17 4.239 7.756 5.041 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.219 9.937 5.602 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.233 8.459 6.543 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.846 9.249 5.881 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.903 11.307 9.469 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.789 10.523 7.950 1.00 0.76 H new ATOM 287 N LEU A 18 1.336 8.017 3.475 1.00 0.35 N ATOM 288 CA LEU A 18 0.242 7.250 2.894 1.00 0.35 C ATOM 289 C LEU A 18 0.782 6.169 1.973 1.00 0.37 C ATOM 290 O LEU A 18 0.359 5.014 2.045 1.00 0.39 O ATOM 291 CB LEU A 18 -0.681 8.176 2.111 1.00 0.44 C ATOM 292 CG LEU A 18 -1.986 7.548 1.636 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.036 8.623 1.435 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.774 6.763 0.355 1.00 0.85 C ATOM 0 H LEU A 18 1.302 9.017 3.275 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.318 6.777 3.701 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.918 9.038 2.735 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.140 8.551 1.242 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.335 6.854 2.401 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.965 8.165 1.096 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.210 9.142 2.377 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.688 9.336 0.687 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.720 6.325 0.036 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.403 7.430 -0.423 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.047 5.970 0.530 1.00 0.85 H new ATOM 306 N THR A 19 1.720 6.551 1.109 1.00 0.42 N ATOM 307 CA THR A 19 2.322 5.611 0.179 1.00 0.50 C ATOM 308 C THR A 19 3.002 4.470 0.933 1.00 0.55 C ATOM 309 O THR A 19 3.002 3.328 0.469 1.00 0.62 O ATOM 310 CB THR A 19 3.325 6.316 -0.739 1.00 0.59 C ATOM 311 OG1 THR A 19 2.699 7.366 -1.456 1.00 0.59 O ATOM 312 CG2 THR A 19 3.969 5.391 -1.753 1.00 0.73 C ATOM 0 H THR A 19 2.076 7.504 1.037 1.00 0.42 H new ATOM 0 HA THR A 19 1.528 5.194 -0.440 1.00 0.50 H new ATOM 0 HB THR A 19 4.101 6.697 -0.075 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.557 8.130 -0.859 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.668 5.957 -2.369 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.505 4.597 -1.233 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.198 4.953 -2.387 1.00 0.73 H new ATOM 320 N LEU A 20 3.561 4.779 2.112 1.00 0.54 N ATOM 321 CA LEU A 20 4.215 3.766 2.936 1.00 0.63 C ATOM 322 C LEU A 20 3.229 2.641 3.244 1.00 0.62 C ATOM 323 O LEU A 20 3.574 1.462 3.190 1.00 0.71 O ATOM 324 CB LEU A 20 4.741 4.391 4.235 1.00 0.64 C ATOM 325 CG LEU A 20 5.562 3.462 5.137 1.00 0.72 C ATOM 326 CD1 LEU A 20 4.656 2.506 5.901 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.594 2.692 4.323 1.00 0.87 C ATOM 0 H LEU A 20 3.571 5.718 2.510 1.00 0.54 H new ATOM 0 HA LEU A 20 5.063 3.354 2.389 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.356 5.254 3.978 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.891 4.764 4.807 1.00 0.64 H new ATOM 0 HG LEU A 20 6.092 4.079 5.863 1.00 0.72 H new ATOM 0 HD11 LEU A 20 5.262 1.858 6.534 1.00 0.84 H new ATOM 0 HD12 LEU A 20 3.966 3.077 6.522 1.00 0.84 H new ATOM 0 HD13 LEU A 20 4.090 1.898 5.195 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.165 2.039 4.983 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.087 2.091 3.568 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.269 3.394 3.834 1.00 0.87 H new ATOM 339 N HIS A 21 1.992 3.030 3.552 1.00 0.53 N ATOM 340 CA HIS A 21 0.923 2.088 3.854 1.00 0.53 C ATOM 341 C HIS A 21 0.655 1.150 2.688 1.00 0.54 C ATOM 342 O HIS A 21 0.532 -0.054 2.869 1.00 0.60 O ATOM 343 CB HIS A 21 -0.362 2.866 4.205 1.00 0.47 C ATOM 344 CG HIS A 21 -1.492 2.722 3.218 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.162 3.784 2.659 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.081 1.608 2.711 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.120 3.294 1.864 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.111 1.979 1.861 1.00 0.47 N ATOM 0 H HIS A 21 1.706 4.008 3.598 1.00 0.53 H new ATOM 0 HA HIS A 21 1.236 1.481 4.703 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.711 2.535 5.183 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.113 3.923 4.296 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.964 4.771 2.822 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.792 0.592 2.935 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.812 3.900 1.298 1.00 0.88 H new ATOM 356 N ILE A 22 0.523 1.724 1.503 1.00 0.51 N ATOM 357 CA ILE A 22 0.212 0.951 0.299 1.00 0.54 C ATOM 358 C ILE A 22 1.278 -0.105 -0.029 1.00 0.63 C ATOM 359 O ILE A 22 1.066 -0.944 -0.907 1.00 0.70 O ATOM 360 CB ILE A 22 -0.030 1.868 -0.924 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.870 3.087 -0.527 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.741 1.106 -2.032 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.494 4.345 -1.264 1.00 0.51 C ATOM 0 H ILE A 22 0.626 2.726 1.343 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.712 0.418 0.523 1.00 0.54 H new ATOM 0 HB ILE A 22 0.941 2.205 -1.287 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.922 2.869 -0.712 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.763 3.258 0.544 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.902 1.768 -2.883 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.129 0.259 -2.342 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.702 0.745 -1.666 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.130 5.165 -0.932 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.549 4.589 -1.060 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.628 4.193 -2.335 1.00 0.51 H new ATOM 375 N LEU A 23 2.409 -0.090 0.688 1.00 0.65 N ATOM 376 CA LEU A 23 3.461 -1.078 0.462 1.00 0.75 C ATOM 377 C LEU A 23 2.937 -2.496 0.705 1.00 0.79 C ATOM 378 O LEU A 23 3.329 -3.430 0.003 1.00 0.86 O ATOM 379 CB LEU A 23 4.671 -0.810 1.363 1.00 0.84 C ATOM 380 CG LEU A 23 5.831 -0.065 0.693 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.425 1.358 0.342 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.055 -0.064 1.597 1.00 1.27 C ATOM 0 H LEU A 23 2.614 0.589 1.421 1.00 0.65 H new ATOM 0 HA LEU A 23 3.776 -0.992 -0.578 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.340 -0.233 2.227 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.042 -1.763 1.740 1.00 0.84 H new ATOM 0 HG LEU A 23 6.084 -0.585 -0.231 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.263 1.869 -0.132 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.578 1.336 -0.344 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.143 1.890 1.250 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.869 0.469 1.106 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.812 0.431 2.537 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.361 -1.091 1.796 1.00 1.27 H new ATOM 394 N LEU A 24 2.042 -2.658 1.697 1.00 0.77 N ATOM 395 CA LEU A 24 1.479 -3.987 1.994 1.00 0.85 C ATOM 396 C LEU A 24 0.720 -4.551 0.790 1.00 0.79 C ATOM 397 O LEU A 24 0.739 -5.759 0.552 1.00 0.83 O ATOM 398 CB LEU A 24 0.556 -3.991 3.226 1.00 0.91 C ATOM 399 CG LEU A 24 -0.079 -2.664 3.630 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.158 -2.247 2.638 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.653 -2.780 5.029 1.00 1.80 C ATOM 0 H LEU A 24 1.700 -1.905 2.293 1.00 0.77 H new ATOM 0 HA LEU A 24 2.335 -4.624 2.219 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.246 -4.707 3.044 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.129 -4.363 4.075 1.00 0.91 H new ATOM 0 HG LEU A 24 0.690 -1.892 3.622 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.593 -1.298 2.951 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.718 -2.135 1.647 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.936 -3.010 2.605 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.106 -1.831 5.316 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.410 -3.564 5.048 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.144 -3.028 5.730 1.00 1.80 H new ATOM 413 N HIS A 25 0.058 -3.672 0.031 1.00 0.72 N ATOM 414 CA HIS A 25 -0.700 -4.091 -1.151 1.00 0.70 C ATOM 415 C HIS A 25 0.220 -4.730 -2.191 1.00 0.73 C ATOM 416 O HIS A 25 -0.128 -5.745 -2.796 1.00 0.75 O ATOM 417 CB HIS A 25 -1.434 -2.899 -1.772 1.00 0.69 C ATOM 418 CG HIS A 25 -2.536 -2.360 -0.914 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.604 -3.108 -0.472 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.719 -1.114 -0.409 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.384 -2.312 0.270 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.890 -1.091 0.339 1.00 0.72 N ATOM 0 H HIS A 25 0.032 -2.669 0.214 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.433 -4.831 -0.831 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.716 -2.103 -1.969 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.848 -3.199 -2.734 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -2.059 -0.273 -0.564 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.298 -2.628 0.750 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -4.286 -0.294 0.838 1.00 0.72 H new ATOM 430 N GLU A 26 1.395 -4.129 -2.388 1.00 0.80 N ATOM 431 CA GLU A 26 2.371 -4.637 -3.351 1.00 0.89 C ATOM 432 C GLU A 26 2.946 -5.975 -2.886 1.00 0.78 C ATOM 433 O GLU A 26 3.049 -6.919 -3.670 1.00 0.90 O ATOM 434 CB GLU A 26 3.501 -3.622 -3.558 1.00 1.15 C ATOM 435 CG GLU A 26 3.015 -2.212 -3.873 1.00 1.74 C ATOM 436 CD GLU A 26 1.887 -2.187 -4.891 1.00 2.61 C ATOM 437 OE1 GLU A 26 2.168 -2.368 -6.094 1.00 3.48 O ATOM 438 OE2 GLU A 26 0.723 -1.988 -4.482 1.00 2.91 O ATOM 0 H GLU A 26 1.693 -3.289 -1.892 1.00 0.80 H new ATOM 0 HA GLU A 26 1.859 -4.791 -4.301 1.00 0.89 H new ATOM 0 HB2 GLU A 26 4.117 -3.591 -2.660 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.140 -3.966 -4.371 1.00 1.15 H new ATOM 0 HG2 GLU A 26 2.677 -1.736 -2.953 1.00 1.74 H new ATOM 0 HG3 GLU A 26 3.850 -1.621 -4.249 1.00 1.74 H new ATOM 445 N ASN A 27 3.314 -6.047 -1.605 1.00 0.80 N ATOM 446 CA ASN A 27 3.872 -7.268 -1.030 1.00 0.85 C ATOM 447 C ASN A 27 3.152 -7.633 0.266 1.00 0.76 C ATOM 448 O ASN A 27 3.417 -7.052 1.321 1.00 1.61 O ATOM 449 CB ASN A 27 5.372 -7.101 -0.770 1.00 1.35 C ATOM 450 CG ASN A 27 6.215 -7.462 -1.979 1.00 1.93 C ATOM 451 OD1 ASN A 27 6.469 -6.623 -2.845 1.00 2.60 O ATOM 452 ND2 ASN A 27 6.654 -8.714 -2.046 1.00 2.43 N ATOM 0 H ASN A 27 3.235 -5.272 -0.947 1.00 0.80 H new ATOM 0 HA ASN A 27 3.728 -8.077 -1.746 1.00 0.85 H new ATOM 0 HB2 ASN A 27 5.575 -6.069 -0.484 1.00 1.35 H new ATOM 0 HB3 ASN A 27 5.663 -7.728 0.073 1.00 1.35 H new ATOM 0 HD21 ASN A 27 7.225 -9.013 -2.837 1.00 2.43 H new ATOM 0 HD22 ASN A 27 6.420 -9.377 -1.307 1.00 2.43 H new ATOM 459 N LYS A 28 2.236 -8.598 0.176 1.00 0.98 N ATOM 460 CA LYS A 28 1.472 -9.045 1.339 1.00 1.34 C ATOM 461 C LYS A 28 1.954 -10.422 1.802 1.00 2.12 C ATOM 462 O LYS A 28 1.198 -11.396 1.798 1.00 2.87 O ATOM 463 CB LYS A 28 -0.025 -9.077 1.007 1.00 1.96 C ATOM 464 CG LYS A 28 -0.869 -8.198 1.917 1.00 2.53 C ATOM 465 CD LYS A 28 -1.150 -8.876 3.248 1.00 3.45 C ATOM 466 CE LYS A 28 -2.162 -8.095 4.073 1.00 4.19 C ATOM 467 NZ LYS A 28 -1.569 -6.866 4.670 1.00 4.53 N ATOM 0 H LYS A 28 2.006 -9.084 -0.691 1.00 0.98 H new ATOM 0 HA LYS A 28 1.631 -8.339 2.154 1.00 1.34 H new ATOM 0 HB2 LYS A 28 -0.167 -8.758 -0.026 1.00 1.96 H new ATOM 0 HB3 LYS A 28 -0.382 -10.105 1.075 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -0.354 -7.253 2.091 1.00 2.53 H new ATOM 0 HG3 LYS A 28 -1.811 -7.961 1.423 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -1.525 -9.884 3.071 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -0.221 -8.975 3.810 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -3.008 -7.820 3.443 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -2.551 -8.732 4.867 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -2.104 -6.601 5.521 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -0.578 -7.048 4.927 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -1.610 -6.090 3.979 1.00 4.53 H new ATOM 481 N LYS A 29 3.227 -10.492 2.196 1.00 2.71 N ATOM 482 CA LYS A 29 3.823 -11.743 2.660 1.00 3.85 C ATOM 483 C LYS A 29 4.618 -11.528 3.946 1.00 4.78 C ATOM 484 O LYS A 29 4.347 -12.244 4.932 1.00 5.38 O ATOM 485 CB LYS A 29 4.731 -12.329 1.575 1.00 4.19 C ATOM 486 CG LYS A 29 3.970 -12.931 0.404 1.00 4.80 C ATOM 487 CD LYS A 29 4.910 -13.618 -0.576 1.00 5.50 C ATOM 488 CE LYS A 29 4.176 -14.072 -1.827 1.00 6.30 C ATOM 489 NZ LYS A 29 5.083 -14.766 -2.783 1.00 7.15 N ATOM 0 H LYS A 29 3.864 -9.696 2.202 1.00 2.71 H new ATOM 0 HA LYS A 29 3.016 -12.445 2.870 1.00 3.85 H new ATOM 0 HB2 LYS A 29 5.392 -11.546 1.204 1.00 4.19 H new ATOM 0 HB3 LYS A 29 5.365 -13.097 2.019 1.00 4.19 H new ATOM 0 HG2 LYS A 29 3.239 -13.650 0.774 1.00 4.80 H new ATOM 0 HG3 LYS A 29 3.414 -12.148 -0.111 1.00 4.80 H new ATOM 0 HD2 LYS A 29 5.713 -12.934 -0.852 1.00 5.50 H new ATOM 0 HD3 LYS A 29 5.375 -14.478 -0.094 1.00 5.50 H new ATOM 0 HE2 LYS A 29 3.362 -14.741 -1.548 1.00 6.30 H new ATOM 0 HE3 LYS A 29 3.725 -13.209 -2.316 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 4.544 -15.060 -3.622 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 5.845 -14.119 -3.070 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 5.494 -15.604 -2.325 1.00 7.15 H new TER 503 LYS A 29