USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 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 -165:sc= -3.8! USER MOD Set 1.2: A 8 CYS SG : rot -106:sc= -4.61! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.6! C(o=-19!,f=-21!) USER MOD Set 1.4: A 25 HIS : no HE2:sc=-0.00849 K(o=-19,f=-22) USER MOD Set 1.5: A 28 LYS NZ :NH3+ -121:sc= 0.0194 (180deg=0) USER MOD Single : A 1 TYR N :NH3+ -127:sc= 0.944 (180deg=0.0914) 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= -0.0938 X(o=-0.094,f=-0.015) USER MOD Single : A 19 THR OG1 : rot 74:sc= 1.02 USER MOD Single : A 27 ASN : amide:sc=-0.00441 X(o=-0.0044,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc= 0.447 (180deg=0.437) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -8.100 13.495 5.538 1.00 2.09 N ATOM 2 CA TYR A 1 -8.529 12.516 4.498 1.00 1.48 C ATOM 3 C TYR A 1 -8.434 13.117 3.091 1.00 1.12 C ATOM 4 O TYR A 1 -9.396 13.086 2.321 1.00 1.44 O ATOM 5 CB TYR A 1 -9.970 12.062 4.800 1.00 1.73 C ATOM 6 CG TYR A 1 -10.914 13.186 5.177 1.00 2.39 C ATOM 7 CD1 TYR A 1 -11.571 13.927 4.202 1.00 2.60 C ATOM 8 CD2 TYR A 1 -11.148 13.505 6.510 1.00 3.44 C ATOM 9 CE1 TYR A 1 -12.432 14.953 4.544 1.00 3.57 C ATOM 10 CE2 TYR A 1 -12.007 14.529 6.859 1.00 4.29 C ATOM 11 CZ TYR A 1 -12.646 15.250 5.873 1.00 4.29 C ATOM 12 OH TYR A 1 -13.504 16.270 6.216 1.00 5.32 O ATOM 0 H1 TYR A 1 -7.369 13.064 6.140 1.00 2.09 H new ATOM 0 H2 TYR A 1 -7.713 14.344 5.078 1.00 2.09 H new ATOM 0 H3 TYR A 1 -8.918 13.761 6.123 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.861 11.656 4.526 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -10.367 11.548 3.925 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -9.947 11.336 5.612 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -11.406 13.697 3.160 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -10.650 12.943 7.286 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -12.935 15.519 3.774 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -12.177 14.764 7.899 1.00 4.29 H new ATOM 0 HH TYR A 1 -13.544 16.349 7.192 1.00 5.32 H new ATOM 22 N LYS A 2 -7.262 13.661 2.762 1.00 0.88 N ATOM 23 CA LYS A 2 -7.037 14.269 1.451 1.00 0.93 C ATOM 24 C LYS A 2 -6.765 13.206 0.387 1.00 0.72 C ATOM 25 O LYS A 2 -7.338 13.250 -0.703 1.00 0.91 O ATOM 26 CB LYS A 2 -5.868 15.256 1.513 1.00 1.41 C ATOM 27 CG LYS A 2 -6.283 16.707 1.312 1.00 2.00 C ATOM 28 CD LYS A 2 -5.353 17.427 0.348 1.00 2.61 C ATOM 29 CE LYS A 2 -4.110 17.950 1.053 1.00 3.34 C ATOM 30 NZ LYS A 2 -3.250 18.755 0.144 1.00 4.02 N ATOM 0 H LYS A 2 -6.455 13.693 3.385 1.00 0.88 H new ATOM 0 HA LYS A 2 -7.944 14.806 1.174 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -5.373 15.159 2.479 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -5.136 14.987 0.751 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -7.303 16.745 0.931 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -6.282 17.223 2.272 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -5.059 16.747 -0.451 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -5.884 18.257 -0.119 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -4.407 18.560 1.906 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -3.536 17.111 1.446 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -2.415 19.092 0.664 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -2.945 18.166 -0.657 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -3.789 19.571 -0.211 1.00 4.02 H new ATOM 44 N PHE A 3 -5.885 12.255 0.707 1.00 0.49 N ATOM 45 CA PHE A 3 -5.533 11.187 -0.223 1.00 0.44 C ATOM 46 C PHE A 3 -6.372 9.932 0.023 1.00 0.52 C ATOM 47 O PHE A 3 -7.071 9.824 1.032 1.00 1.33 O ATOM 48 CB PHE A 3 -4.048 10.850 -0.092 1.00 0.43 C ATOM 49 CG PHE A 3 -3.177 11.546 -1.100 1.00 0.71 C ATOM 50 CD1 PHE A 3 -3.051 11.051 -2.388 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.482 12.695 -0.757 1.00 1.37 C ATOM 52 CE1 PHE A 3 -2.250 11.689 -3.315 1.00 1.73 C ATOM 53 CE2 PHE A 3 -1.680 13.338 -1.680 1.00 1.56 C ATOM 54 CZ PHE A 3 -1.563 12.834 -2.960 1.00 1.31 C ATOM 0 H PHE A 3 -5.404 12.205 1.605 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.741 11.540 -1.233 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.712 11.116 0.910 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.919 9.773 -0.196 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -3.585 10.156 -2.670 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -2.568 13.092 0.244 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -2.161 11.293 -4.316 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -1.145 14.234 -1.401 1.00 1.56 H new ATOM 0 HZ PHE A 3 -0.935 13.334 -3.683 1.00 1.31 H new ATOM 64 N ALA A 4 -6.289 8.982 -0.912 1.00 0.50 N ATOM 65 CA ALA A 4 -7.031 7.727 -0.812 1.00 0.42 C ATOM 66 C ALA A 4 -6.338 6.613 -1.596 1.00 0.41 C ATOM 67 O ALA A 4 -5.750 6.860 -2.651 1.00 0.55 O ATOM 68 CB ALA A 4 -8.457 7.915 -1.309 1.00 0.49 C ATOM 0 H ALA A 4 -5.712 9.061 -1.750 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.059 7.434 0.238 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.998 6.972 -1.229 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.956 8.672 -0.704 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.440 8.236 -2.351 1.00 0.49 H new ATOM 74 N CYS A 5 -6.413 5.386 -1.076 1.00 0.36 N ATOM 75 CA CYS A 5 -5.793 4.236 -1.731 1.00 0.37 C ATOM 76 C CYS A 5 -6.696 3.674 -2.828 1.00 0.45 C ATOM 77 O CYS A 5 -7.915 3.592 -2.660 1.00 0.50 O ATOM 78 CB CYS A 5 -5.481 3.139 -0.708 1.00 0.38 C ATOM 79 SG CYS A 5 -4.333 1.879 -1.302 1.00 0.40 S ATOM 0 H CYS A 5 -6.896 5.165 -0.205 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.863 4.576 -2.187 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.065 3.601 0.188 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.413 2.656 -0.414 1.00 0.38 H new ATOM 0 HG CYS A 5 -4.373 0.848 -0.511 1.00 0.40 H new ATOM 85 N PRO A 6 -6.108 3.271 -3.971 1.00 0.49 N ATOM 86 CA PRO A 6 -6.865 2.706 -5.096 1.00 0.59 C ATOM 87 C PRO A 6 -7.383 1.290 -4.815 1.00 0.60 C ATOM 88 O PRO A 6 -8.246 0.787 -5.538 1.00 0.67 O ATOM 89 CB PRO A 6 -5.839 2.680 -6.232 1.00 0.63 C ATOM 90 CG PRO A 6 -4.521 2.573 -5.547 1.00 0.56 C ATOM 91 CD PRO A 6 -4.660 3.332 -4.256 1.00 0.48 C ATOM 0 HA PRO A 6 -7.758 3.291 -5.314 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.008 1.835 -6.900 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -5.898 3.583 -6.840 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.262 1.531 -5.361 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.726 2.994 -6.163 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.075 2.876 -3.458 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.314 4.361 -4.357 1.00 0.48 H new ATOM 99 N GLU A 7 -6.849 0.650 -3.769 1.00 0.56 N ATOM 100 CA GLU A 7 -7.252 -0.704 -3.402 1.00 0.62 C ATOM 101 C GLU A 7 -8.130 -0.708 -2.150 1.00 0.64 C ATOM 102 O GLU A 7 -9.141 -1.411 -2.098 1.00 0.74 O ATOM 103 CB GLU A 7 -6.013 -1.574 -3.176 1.00 0.64 C ATOM 104 CG GLU A 7 -5.669 -2.463 -4.360 1.00 1.05 C ATOM 105 CD GLU A 7 -4.632 -1.839 -5.274 1.00 1.65 C ATOM 106 OE1 GLU A 7 -5.002 -0.958 -6.079 1.00 2.44 O ATOM 107 OE2 GLU A 7 -3.449 -2.229 -5.185 1.00 1.92 O ATOM 0 H GLU A 7 -6.135 1.053 -3.162 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.840 -1.114 -4.224 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.162 -0.929 -2.957 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.174 -2.199 -2.298 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -5.298 -3.421 -3.995 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.575 -2.669 -4.931 1.00 1.05 H new ATOM 114 N CYS A 8 -7.735 0.071 -1.140 1.00 0.56 N ATOM 115 CA CYS A 8 -8.484 0.147 0.114 1.00 0.60 C ATOM 116 C CYS A 8 -8.985 1.568 0.379 1.00 0.55 C ATOM 117 O CYS A 8 -8.583 2.517 -0.293 1.00 0.52 O ATOM 118 CB CYS A 8 -7.609 -0.323 1.275 1.00 0.62 C ATOM 119 SG CYS A 8 -6.182 0.736 1.593 1.00 0.51 S ATOM 0 H CYS A 8 -6.901 0.657 -1.167 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.353 -0.506 0.027 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.218 -0.376 2.178 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.259 -1.334 1.067 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.101 0.144 1.178 1.00 0.51 H new ATOM 125 N PRO A 9 -9.889 1.726 1.363 1.00 0.60 N ATOM 126 CA PRO A 9 -10.465 3.020 1.718 1.00 0.60 C ATOM 127 C PRO A 9 -9.678 3.769 2.804 1.00 0.53 C ATOM 128 O PRO A 9 -10.274 4.405 3.677 1.00 0.61 O ATOM 129 CB PRO A 9 -11.846 2.618 2.229 1.00 0.71 C ATOM 130 CG PRO A 9 -11.649 1.274 2.858 1.00 0.74 C ATOM 131 CD PRO A 9 -10.440 0.646 2.201 1.00 0.69 C ATOM 0 HA PRO A 9 -10.467 3.716 0.879 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.225 3.340 2.952 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.570 2.571 1.415 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.496 1.371 3.933 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.531 0.650 2.717 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.715 0.305 2.941 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.717 -0.222 1.603 1.00 0.69 H new ATOM 139 N LYS A 10 -8.343 3.708 2.746 1.00 0.45 N ATOM 140 CA LYS A 10 -7.513 4.401 3.730 1.00 0.40 C ATOM 141 C LYS A 10 -7.382 5.881 3.374 1.00 0.36 C ATOM 142 O LYS A 10 -7.511 6.267 2.210 1.00 0.45 O ATOM 143 CB LYS A 10 -6.125 3.758 3.844 1.00 0.42 C ATOM 144 CG LYS A 10 -6.159 2.272 4.164 1.00 0.59 C ATOM 145 CD LYS A 10 -6.375 2.025 5.650 1.00 0.95 C ATOM 146 CE LYS A 10 -7.378 0.906 5.890 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.779 1.348 5.637 1.00 2.02 N ATOM 0 H LYS A 10 -7.822 3.192 2.037 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.005 4.313 4.698 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.589 3.906 2.907 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.559 4.274 4.620 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.957 1.795 3.595 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.223 1.810 3.850 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.425 1.770 6.119 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.729 2.940 6.124 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.142 0.062 5.242 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.289 0.554 6.918 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -9.430 0.556 5.812 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -9.014 2.137 6.273 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.872 1.660 4.649 1.00 2.02 H new ATOM 161 N ARG A 11 -7.132 6.701 4.389 1.00 0.35 N ATOM 162 CA ARG A 11 -6.989 8.145 4.206 1.00 0.36 C ATOM 163 C ARG A 11 -5.903 8.696 5.124 1.00 0.40 C ATOM 164 O ARG A 11 -5.891 8.411 6.324 1.00 0.48 O ATOM 165 CB ARG A 11 -8.322 8.853 4.475 1.00 0.44 C ATOM 166 CG ARG A 11 -8.970 8.473 5.800 1.00 0.53 C ATOM 167 CD ARG A 11 -9.932 7.304 5.641 1.00 1.11 C ATOM 168 NE ARG A 11 -11.287 7.743 5.304 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.351 6.935 5.279 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.226 5.643 5.574 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.546 7.422 4.961 1.00 2.89 N ATOM 0 H ARG A 11 -7.023 6.390 5.354 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.697 8.333 3.173 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.159 9.931 4.458 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.014 8.623 3.665 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.196 8.212 6.522 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.505 9.333 6.203 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.564 6.637 4.862 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.958 6.729 6.567 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.428 8.727 5.074 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.313 5.262 5.822 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.044 5.034 5.552 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.650 8.411 4.736 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.359 6.806 4.942 1.00 2.89 H new ATOM 185 N PHE A 12 -4.975 9.465 4.552 1.00 0.44 N ATOM 186 CA PHE A 12 -3.868 10.025 5.327 1.00 0.53 C ATOM 187 C PHE A 12 -3.657 11.505 5.018 1.00 0.62 C ATOM 188 O PHE A 12 -3.906 11.959 3.899 1.00 0.66 O ATOM 189 CB PHE A 12 -2.576 9.257 5.043 1.00 0.56 C ATOM 190 CG PHE A 12 -2.705 7.756 5.109 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.594 7.089 4.282 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.928 7.013 5.982 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.707 5.720 4.321 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.040 5.634 6.028 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.932 4.989 5.193 1.00 0.47 C ATOM 0 H PHE A 12 -4.968 9.713 3.563 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.128 9.928 6.381 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.216 9.533 4.052 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.817 9.574 5.758 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.208 7.654 3.596 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.228 7.514 6.633 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.404 5.217 3.667 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.432 5.064 6.715 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.021 3.913 5.224 1.00 0.47 H new ATOM 205 N MET A 13 -3.170 12.243 6.016 1.00 0.69 N ATOM 206 CA MET A 13 -2.892 13.670 5.859 1.00 0.79 C ATOM 207 C MET A 13 -1.555 13.888 5.143 1.00 0.70 C ATOM 208 O MET A 13 -1.318 14.953 4.571 1.00 0.76 O ATOM 209 CB MET A 13 -2.871 14.365 7.224 1.00 0.91 C ATOM 210 CG MET A 13 -4.250 14.748 7.737 1.00 1.48 C ATOM 211 SD MET A 13 -4.185 15.671 9.285 1.00 1.96 S ATOM 212 CE MET A 13 -5.431 14.815 10.243 1.00 3.12 C ATOM 0 H MET A 13 -2.960 11.875 6.944 1.00 0.69 H new ATOM 0 HA MET A 13 -3.687 14.104 5.252 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.393 13.707 7.950 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.257 15.263 7.155 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.760 15.347 6.983 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.843 13.845 7.882 1.00 1.48 H new ATOM 0 HE1 MET A 13 -5.508 15.271 11.230 1.00 3.12 H new ATOM 0 HE2 MET A 13 -6.393 14.885 9.734 1.00 3.12 H new ATOM 0 HE3 MET A 13 -5.152 13.767 10.349 1.00 3.12 H new ATOM 222 N ARG A 14 -0.687 12.869 5.177 1.00 0.58 N ATOM 223 CA ARG A 14 0.623 12.941 4.533 1.00 0.52 C ATOM 224 C ARG A 14 0.598 12.228 3.182 1.00 0.48 C ATOM 225 O ARG A 14 -0.238 11.355 2.947 1.00 0.48 O ATOM 226 CB ARG A 14 1.695 12.312 5.431 1.00 0.51 C ATOM 227 CG ARG A 14 1.717 12.869 6.848 1.00 0.65 C ATOM 228 CD ARG A 14 0.735 12.137 7.753 1.00 1.57 C ATOM 229 NE ARG A 14 1.288 11.895 9.085 1.00 2.36 N ATOM 230 CZ ARG A 14 1.295 12.797 10.072 1.00 3.31 C ATOM 231 NH1 ARG A 14 0.779 14.009 9.888 1.00 3.59 N ATOM 232 NH2 ARG A 14 1.823 12.481 11.250 1.00 4.38 N ATOM 0 H ARG A 14 -0.873 11.983 5.647 1.00 0.58 H new ATOM 0 HA ARG A 14 0.865 13.991 4.372 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.531 11.235 5.477 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.673 12.466 4.975 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.723 12.784 7.258 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.471 13.931 6.826 1.00 0.65 H new ATOM 0 HD2 ARG A 14 -0.180 12.722 7.842 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.462 11.186 7.296 1.00 1.57 H new ATOM 0 HE ARG A 14 1.695 10.979 9.273 1.00 2.36 H new ATOM 0 HH11 ARG A 14 0.372 14.259 8.987 1.00 3.59 H new ATOM 0 HH12 ARG A 14 0.790 14.689 10.648 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.221 11.554 11.398 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.831 13.166 12.006 1.00 4.38 H new ATOM 246 N SER A 15 1.518 12.608 2.297 1.00 0.50 N ATOM 247 CA SER A 15 1.598 12.005 0.969 1.00 0.55 C ATOM 248 C SER A 15 2.605 10.854 0.942 1.00 0.51 C ATOM 249 O SER A 15 2.300 9.768 0.446 1.00 0.54 O ATOM 250 CB SER A 15 1.955 13.064 -0.071 1.00 0.66 C ATOM 251 OG SER A 15 2.826 12.557 -1.071 1.00 0.69 O ATOM 0 H SER A 15 2.217 13.329 2.476 1.00 0.50 H new ATOM 0 HA SER A 15 0.620 11.591 0.723 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.043 13.434 -0.539 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.427 13.913 0.424 1.00 0.66 H new ATOM 0 HG SER A 15 3.029 13.265 -1.718 1.00 0.69 H new ATOM 257 N ASP A 16 3.804 11.099 1.474 1.00 0.49 N ATOM 258 CA ASP A 16 4.858 10.084 1.507 1.00 0.53 C ATOM 259 C ASP A 16 4.531 8.964 2.496 1.00 0.48 C ATOM 260 O ASP A 16 4.763 7.789 2.206 1.00 0.52 O ATOM 261 CB ASP A 16 6.216 10.724 1.844 1.00 0.59 C ATOM 262 CG ASP A 16 6.317 11.217 3.279 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.406 11.948 3.729 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.313 10.880 3.950 1.00 1.14 O ATOM 0 H ASP A 16 4.069 11.993 1.888 1.00 0.49 H new ATOM 0 HA ASP A 16 4.918 9.640 0.514 1.00 0.53 H new ATOM 0 HB2 ASP A 16 7.007 9.996 1.662 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.392 11.561 1.168 1.00 0.59 H new ATOM 269 N HIS A 17 3.983 9.328 3.658 1.00 0.44 N ATOM 270 CA HIS A 17 3.619 8.343 4.676 1.00 0.44 C ATOM 271 C HIS A 17 2.478 7.460 4.185 1.00 0.38 C ATOM 272 O HIS A 17 2.501 6.243 4.373 1.00 0.42 O ATOM 273 CB HIS A 17 3.215 9.033 5.979 1.00 0.48 C ATOM 274 CG HIS A 17 4.357 9.672 6.709 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.237 10.202 7.975 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.645 9.870 6.341 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.399 10.700 8.354 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.272 10.511 7.382 1.00 0.76 N ATOM 0 H HIS A 17 3.783 10.294 3.916 1.00 0.44 H new ATOM 0 HA HIS A 17 4.493 7.719 4.866 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.467 9.794 5.758 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.742 8.301 6.634 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.096 9.578 5.404 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.601 11.181 9.300 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.252 10.794 7.401 1.00 0.76 H new ATOM 287 N LEU A 18 1.485 8.078 3.543 1.00 0.35 N ATOM 288 CA LEU A 18 0.345 7.346 3.009 1.00 0.35 C ATOM 289 C LEU A 18 0.808 6.299 2.010 1.00 0.37 C ATOM 290 O LEU A 18 0.364 5.150 2.050 1.00 0.39 O ATOM 291 CB LEU A 18 -0.619 8.308 2.327 1.00 0.44 C ATOM 292 CG LEU A 18 -1.921 7.687 1.836 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.989 8.753 1.720 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.718 6.984 0.505 1.00 0.85 C ATOM 0 H LEU A 18 1.451 9.085 3.382 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.163 6.848 3.835 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.859 9.111 3.024 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.111 8.765 1.478 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.246 6.941 2.561 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.917 8.302 1.368 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.155 9.210 2.696 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.666 9.516 1.012 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.662 6.549 0.176 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.371 7.703 -0.237 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.975 6.195 0.620 1.00 0.85 H new ATOM 306 N THR A 19 1.707 6.704 1.114 1.00 0.42 N ATOM 307 CA THR A 19 2.233 5.802 0.106 1.00 0.50 C ATOM 308 C THR A 19 2.936 4.614 0.762 1.00 0.55 C ATOM 309 O THR A 19 2.890 3.497 0.242 1.00 0.62 O ATOM 310 CB THR A 19 3.194 6.540 -0.833 1.00 0.59 C ATOM 311 OG1 THR A 19 2.562 7.669 -1.417 1.00 0.59 O ATOM 312 CG2 THR A 19 3.719 5.676 -1.962 1.00 0.73 C ATOM 0 H THR A 19 2.082 7.651 1.070 1.00 0.42 H new ATOM 0 HA THR A 19 1.397 5.426 -0.484 1.00 0.50 H new ATOM 0 HB THR A 19 4.033 6.836 -0.204 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.482 8.381 -0.749 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.393 6.263 -2.586 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.258 4.824 -1.548 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.884 5.319 -2.565 1.00 0.73 H new ATOM 320 N LEU A 20 3.567 4.857 1.919 1.00 0.54 N ATOM 321 CA LEU A 20 4.250 3.797 2.654 1.00 0.63 C ATOM 322 C LEU A 20 3.265 2.677 2.980 1.00 0.62 C ATOM 323 O LEU A 20 3.584 1.495 2.851 1.00 0.71 O ATOM 324 CB LEU A 20 4.872 4.358 3.940 1.00 0.64 C ATOM 325 CG LEU A 20 5.721 3.375 4.755 1.00 0.72 C ATOM 326 CD1 LEU A 20 4.835 2.423 5.546 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.671 2.599 3.851 1.00 0.87 C ATOM 0 H LEU A 20 3.616 5.775 2.360 1.00 0.54 H new ATOM 0 HA LEU A 20 5.050 3.392 2.035 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.493 5.214 3.677 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.070 4.730 4.577 1.00 0.64 H new ATOM 0 HG LEU A 20 6.319 3.951 5.461 1.00 0.72 H new ATOM 0 HD11 LEU A 20 5.459 1.735 6.117 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.206 2.994 6.229 1.00 0.84 H new ATOM 0 HD13 LEU A 20 4.205 1.857 4.860 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.262 1.908 4.452 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.096 2.038 3.115 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.336 3.295 3.339 1.00 0.87 H new ATOM 339 N HIS A 21 2.058 3.071 3.389 1.00 0.53 N ATOM 340 CA HIS A 21 0.997 2.129 3.722 1.00 0.53 C ATOM 341 C HIS A 21 0.682 1.204 2.552 1.00 0.54 C ATOM 342 O HIS A 21 0.588 -0.009 2.713 1.00 0.60 O ATOM 343 CB HIS A 21 -0.278 2.908 4.123 1.00 0.47 C ATOM 344 CG HIS A 21 -1.443 2.767 3.172 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.153 3.829 2.668 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.024 1.656 2.647 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.123 3.337 1.886 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.086 2.026 1.841 1.00 0.47 N ATOM 0 H HIS A 21 1.792 4.050 3.497 1.00 0.53 H new ATOM 0 HA HIS A 21 1.339 1.515 4.555 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.594 2.573 5.111 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.026 3.965 4.210 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.974 4.815 2.855 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.706 0.640 2.831 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.845 3.943 1.359 1.00 0.88 H new ATOM 356 N ILE A 22 0.469 1.806 1.390 1.00 0.51 N ATOM 357 CA ILE A 22 0.094 1.069 0.184 1.00 0.54 C ATOM 358 C ILE A 22 1.081 -0.055 -0.163 1.00 0.63 C ATOM 359 O ILE A 22 0.742 -0.955 -0.935 1.00 0.70 O ATOM 360 CB ILE A 22 -0.112 2.016 -1.021 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.942 3.235 -0.599 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.823 1.293 -2.154 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.582 4.498 -1.332 1.00 0.51 C ATOM 0 H ILE A 22 0.550 2.814 1.253 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.859 0.591 0.409 1.00 0.54 H new ATOM 0 HB ILE A 22 0.868 2.344 -1.367 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.998 3.019 -0.764 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.813 3.398 0.471 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.959 1.976 -2.993 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.224 0.440 -2.474 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.796 0.944 -1.809 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.211 5.315 -0.979 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.465 4.740 -1.147 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.738 4.355 -2.401 1.00 0.51 H new ATOM 375 N LEU A 23 2.278 -0.036 0.435 1.00 0.65 N ATOM 376 CA LEU A 23 3.256 -1.095 0.199 1.00 0.75 C ATOM 377 C LEU A 23 2.673 -2.455 0.605 1.00 0.79 C ATOM 378 O LEU A 23 3.073 -3.491 0.071 1.00 0.86 O ATOM 379 CB LEU A 23 4.552 -0.826 0.973 1.00 0.84 C ATOM 380 CG LEU A 23 5.632 -0.071 0.193 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.204 1.366 -0.066 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.953 -0.107 0.947 1.00 1.27 C ATOM 0 H LEU A 23 2.587 0.693 1.078 1.00 0.65 H new ATOM 0 HA LEU A 23 3.490 -1.111 -0.866 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.309 -0.256 1.870 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.964 -1.780 1.303 1.00 0.84 H new ATOM 0 HG LEU A 23 5.768 -0.564 -0.769 1.00 0.96 H new ATOM 0 HD11 LEU A 23 5.986 1.884 -0.621 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.282 1.372 -0.647 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.037 1.873 0.884 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.711 0.434 0.380 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.828 0.361 1.923 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.269 -1.142 1.079 1.00 1.27 H new ATOM 394 N LEU A 24 1.709 -2.440 1.542 1.00 0.77 N ATOM 395 CA LEU A 24 1.053 -3.668 2.001 1.00 0.85 C ATOM 396 C LEU A 24 0.477 -4.443 0.815 1.00 0.79 C ATOM 397 O LEU A 24 0.705 -5.645 0.678 1.00 0.83 O ATOM 398 CB LEU A 24 -0.081 -3.351 2.989 1.00 0.91 C ATOM 399 CG LEU A 24 0.291 -2.448 4.169 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.862 -1.505 4.503 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.664 -3.286 5.384 1.00 1.80 C ATOM 0 H LEU A 24 1.370 -1.590 1.993 1.00 0.77 H new ATOM 0 HA LEU A 24 1.806 -4.274 2.504 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.895 -2.879 2.438 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.466 -4.291 3.384 1.00 0.91 H new ATOM 0 HG LEU A 24 1.156 -1.848 3.886 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.581 -0.870 5.344 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.085 -0.882 3.637 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.744 -2.088 4.767 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.926 -2.628 6.213 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.183 -3.910 5.669 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.517 -3.920 5.141 1.00 1.80 H new ATOM 413 N HIS A 25 -0.270 -3.734 -0.037 1.00 0.72 N ATOM 414 CA HIS A 25 -0.890 -4.336 -1.221 1.00 0.70 C ATOM 415 C HIS A 25 0.160 -4.929 -2.161 1.00 0.73 C ATOM 416 O HIS A 25 -0.089 -5.942 -2.816 1.00 0.75 O ATOM 417 CB HIS A 25 -1.737 -3.297 -1.969 1.00 0.69 C ATOM 418 CG HIS A 25 -2.697 -2.558 -1.087 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.867 -3.099 -0.602 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.632 -1.299 -0.585 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.460 -2.174 0.164 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.748 -1.064 0.207 1.00 0.72 N ATOM 0 H HIS A 25 -0.460 -2.738 0.072 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.536 -5.146 -0.880 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -1.074 -2.579 -2.452 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -2.295 -3.797 -2.760 1.00 0.69 H new ATOM 0 HD1 HIS A 25 -4.219 -4.037 -0.792 1.00 0.82 H new ATOM 0 HD2 HIS A 25 -1.838 -0.592 -0.772 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.398 -2.318 0.679 1.00 0.84 H new ATOM 430 N GLU A 26 1.338 -4.297 -2.217 1.00 0.80 N ATOM 431 CA GLU A 26 2.429 -4.768 -3.070 1.00 0.89 C ATOM 432 C GLU A 26 2.789 -6.221 -2.753 1.00 0.78 C ATOM 433 O GLU A 26 3.064 -7.010 -3.658 1.00 0.90 O ATOM 434 CB GLU A 26 3.663 -3.876 -2.895 1.00 1.15 C ATOM 435 CG GLU A 26 4.672 -3.998 -4.027 1.00 1.74 C ATOM 436 CD GLU A 26 6.011 -3.376 -3.681 1.00 2.61 C ATOM 437 OE1 GLU A 26 6.179 -2.159 -3.913 1.00 2.91 O ATOM 438 OE2 GLU A 26 6.893 -4.104 -3.178 1.00 3.48 O ATOM 0 H GLU A 26 1.558 -3.458 -1.680 1.00 0.80 H new ATOM 0 HA GLU A 26 2.092 -4.716 -4.105 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.341 -2.837 -2.817 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.153 -4.129 -1.955 1.00 1.15 H new ATOM 0 HG2 GLU A 26 4.816 -5.051 -4.269 1.00 1.74 H new ATOM 0 HG3 GLU A 26 4.272 -3.517 -4.920 1.00 1.74 H new ATOM 445 N ASN A 27 2.778 -6.567 -1.463 1.00 0.80 N ATOM 446 CA ASN A 27 3.097 -7.925 -1.026 1.00 0.85 C ATOM 447 C ASN A 27 1.897 -8.853 -1.214 1.00 0.76 C ATOM 448 O ASN A 27 2.013 -9.908 -1.839 1.00 1.61 O ATOM 449 CB ASN A 27 3.536 -7.925 0.442 1.00 1.35 C ATOM 450 CG ASN A 27 4.159 -9.244 0.862 1.00 1.93 C ATOM 451 OD1 ASN A 27 5.366 -9.444 0.730 1.00 2.60 O ATOM 452 ND2 ASN A 27 3.335 -10.157 1.371 1.00 2.43 N ATOM 0 H ASN A 27 2.551 -5.924 -0.704 1.00 0.80 H new ATOM 0 HA ASN A 27 3.918 -8.294 -1.640 1.00 0.85 H new ATOM 0 HB2 ASN A 27 4.253 -7.120 0.603 1.00 1.35 H new ATOM 0 HB3 ASN A 27 2.674 -7.716 1.076 1.00 1.35 H new ATOM 0 HD21 ASN A 27 3.698 -11.062 1.669 1.00 2.43 H new ATOM 0 HD22 ASN A 27 2.340 -9.951 1.463 1.00 2.43 H new ATOM 459 N LYS A 28 0.746 -8.452 -0.671 1.00 0.98 N ATOM 460 CA LYS A 28 -0.476 -9.249 -0.782 1.00 1.34 C ATOM 461 C LYS A 28 -1.243 -8.897 -2.056 1.00 2.12 C ATOM 462 O LYS A 28 -2.025 -7.946 -2.084 1.00 2.87 O ATOM 463 CB LYS A 28 -1.371 -9.053 0.452 1.00 1.96 C ATOM 464 CG LYS A 28 -1.579 -7.598 0.848 1.00 2.53 C ATOM 465 CD LYS A 28 -2.911 -7.394 1.553 1.00 3.45 C ATOM 466 CE LYS A 28 -3.740 -6.306 0.887 1.00 4.19 C ATOM 467 NZ LYS A 28 -3.965 -5.142 1.789 1.00 4.53 N ATOM 0 H LYS A 28 0.635 -7.582 -0.151 1.00 0.98 H new ATOM 0 HA LYS A 28 -0.186 -10.299 -0.834 1.00 1.34 H new ATOM 0 HB2 LYS A 28 -2.343 -9.507 0.258 1.00 1.96 H new ATOM 0 HB3 LYS A 28 -0.932 -9.588 1.294 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -0.768 -7.279 1.502 1.00 2.53 H new ATOM 0 HG3 LYS A 28 -1.537 -6.969 -0.041 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -3.470 -8.330 1.552 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -2.734 -7.130 2.596 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -3.236 -5.970 -0.019 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -4.702 -6.719 0.582 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -4.986 -5.000 1.925 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -3.515 -5.324 2.709 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -3.551 -4.288 1.364 1.00 4.53 H new ATOM 481 N LYS A 29 -1.007 -9.676 -3.112 1.00 2.71 N ATOM 482 CA LYS A 29 -1.669 -9.455 -4.397 1.00 3.85 C ATOM 483 C LYS A 29 -3.109 -9.966 -4.367 1.00 4.78 C ATOM 484 O LYS A 29 -4.024 -9.163 -4.646 1.00 5.38 O ATOM 485 CB LYS A 29 -0.890 -10.142 -5.523 1.00 4.19 C ATOM 486 CG LYS A 29 0.144 -9.244 -6.188 1.00 4.80 C ATOM 487 CD LYS A 29 1.355 -9.021 -5.293 1.00 5.50 C ATOM 488 CE LYS A 29 2.310 -10.205 -5.338 1.00 6.30 C ATOM 489 NZ LYS A 29 3.505 -9.990 -4.476 1.00 7.15 N ATOM 0 H LYS A 29 -0.362 -10.466 -3.102 1.00 2.71 H new ATOM 0 HA LYS A 29 -1.691 -8.382 -4.585 1.00 3.85 H new ATOM 0 HB2 LYS A 29 -0.389 -11.023 -5.121 1.00 4.19 H new ATOM 0 HB3 LYS A 29 -1.593 -10.492 -6.278 1.00 4.19 H new ATOM 0 HG2 LYS A 29 0.464 -9.692 -7.129 1.00 4.80 H new ATOM 0 HG3 LYS A 29 -0.311 -8.284 -6.431 1.00 4.80 H new ATOM 0 HD2 LYS A 29 1.879 -8.118 -5.607 1.00 5.50 H new ATOM 0 HD3 LYS A 29 1.025 -8.858 -4.267 1.00 5.50 H new ATOM 0 HE2 LYS A 29 1.787 -11.105 -5.015 1.00 6.30 H new ATOM 0 HE3 LYS A 29 2.630 -10.374 -6.366 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 4.162 -10.789 -4.587 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 3.981 -9.109 -4.756 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 3.208 -9.922 -3.482 1.00 7.15 H new TER 503 LYS A 29