USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 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= -2.61! USER MOD Set 1.2: A 8 CYS SG : rot -111:sc= -4.59! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11.1! C(o=-21!,f=-23!) USER MOD Set 1.4: A 25 HIS : no HE2:sc= -2.36! X(o=-21!,f=-21) USER MOD Single : A 1 TYR N :NH3+ -110:sc= 0.0372 (180deg=-0.292) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -123:sc= 0.636 (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= -0.121 X(o=-0.12,f=-0.059) USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.05 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -7.885 12.952 7.026 1.00 2.09 N ATOM 2 CA TYR A 1 -8.067 12.109 5.811 1.00 1.48 C ATOM 3 C TYR A 1 -8.094 12.968 4.547 1.00 1.12 C ATOM 4 O TYR A 1 -9.156 13.426 4.118 1.00 1.44 O ATOM 5 CB TYR A 1 -9.376 11.320 5.946 1.00 1.73 C ATOM 6 CG TYR A 1 -9.389 10.331 7.095 1.00 2.39 C ATOM 7 CD1 TYR A 1 -8.248 9.615 7.441 1.00 3.44 C ATOM 8 CD2 TYR A 1 -10.546 10.112 7.831 1.00 2.60 C ATOM 9 CE1 TYR A 1 -8.262 8.711 8.486 1.00 4.29 C ATOM 10 CE2 TYR A 1 -10.567 9.211 8.879 1.00 3.57 C ATOM 11 CZ TYR A 1 -9.423 8.514 9.202 1.00 4.29 C ATOM 12 OH TYR A 1 -9.441 7.615 10.244 1.00 5.32 O ATOM 0 H1 TYR A 1 -6.938 12.788 7.423 1.00 2.09 H new ATOM 0 H2 TYR A 1 -7.985 13.955 6.771 1.00 2.09 H new ATOM 0 H3 TYR A 1 -8.605 12.702 7.733 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.227 11.420 5.725 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -10.199 12.023 6.077 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -9.561 10.782 5.016 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -7.336 9.768 6.884 1.00 3.44 H new ATOM 0 HD2 TYR A 1 -11.445 10.655 7.580 1.00 2.60 H new ATOM 0 HE1 TYR A 1 -7.368 8.162 8.740 1.00 4.29 H new ATOM 0 HE2 TYR A 1 -11.475 9.054 9.442 1.00 3.57 H new ATOM 0 HH TYR A 1 -10.335 7.596 10.644 1.00 5.32 H new ATOM 22 N LYS A 2 -6.918 13.187 3.959 1.00 0.88 N ATOM 23 CA LYS A 2 -6.803 13.996 2.748 1.00 0.93 C ATOM 24 C LYS A 2 -6.815 13.125 1.492 1.00 0.72 C ATOM 25 O LYS A 2 -7.667 13.296 0.620 1.00 0.91 O ATOM 26 CB LYS A 2 -5.521 14.837 2.792 1.00 1.41 C ATOM 27 CG LYS A 2 -5.471 15.930 1.736 1.00 2.00 C ATOM 28 CD LYS A 2 -4.446 16.999 2.085 1.00 2.61 C ATOM 29 CE LYS A 2 -3.032 16.554 1.745 1.00 3.34 C ATOM 30 NZ LYS A 2 -2.646 16.933 0.357 1.00 4.02 N ATOM 0 H LYS A 2 -6.032 12.815 4.302 1.00 0.88 H new ATOM 0 HA LYS A 2 -7.667 14.659 2.707 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -5.429 15.292 3.778 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -4.661 14.180 2.663 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -5.225 15.491 0.769 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -6.456 16.387 1.638 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -4.679 17.917 1.545 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -4.509 17.230 3.148 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -2.332 17.001 2.451 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -2.955 15.473 1.860 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -2.369 16.081 -0.171 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -3.453 17.386 -0.116 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -1.846 17.597 0.388 1.00 4.02 H new ATOM 44 N PHE A 3 -5.857 12.201 1.402 1.00 0.49 N ATOM 45 CA PHE A 3 -5.744 11.311 0.255 1.00 0.44 C ATOM 46 C PHE A 3 -6.547 10.025 0.457 1.00 0.52 C ATOM 47 O PHE A 3 -7.188 9.836 1.491 1.00 1.33 O ATOM 48 CB PHE A 3 -4.274 10.972 0.018 1.00 0.43 C ATOM 49 CG PHE A 3 -3.515 12.037 -0.719 1.00 0.71 C ATOM 50 CD1 PHE A 3 -3.681 12.206 -2.084 1.00 1.37 C ATOM 51 CD2 PHE A 3 -2.636 12.870 -0.046 1.00 1.53 C ATOM 52 CE1 PHE A 3 -2.983 13.185 -2.765 1.00 1.56 C ATOM 53 CE2 PHE A 3 -1.935 13.851 -0.720 1.00 1.73 C ATOM 54 CZ PHE A 3 -2.109 14.009 -2.081 1.00 1.31 C ATOM 0 H PHE A 3 -5.145 12.052 2.118 1.00 0.49 H new ATOM 0 HA PHE A 3 -6.154 11.825 -0.615 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.792 10.796 0.980 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -4.212 10.040 -0.545 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -4.364 11.565 -2.622 1.00 1.37 H new ATOM 0 HD2 PHE A 3 -2.497 12.751 1.018 1.00 1.53 H new ATOM 0 HE1 PHE A 3 -3.120 13.306 -3.829 1.00 1.56 H new ATOM 0 HE2 PHE A 3 -1.252 14.493 -0.184 1.00 1.73 H new ATOM 0 HZ PHE A 3 -1.563 14.776 -2.610 1.00 1.31 H new ATOM 64 N ALA A 4 -6.503 9.144 -0.546 1.00 0.50 N ATOM 65 CA ALA A 4 -7.219 7.872 -0.491 1.00 0.42 C ATOM 66 C ALA A 4 -6.559 6.826 -1.391 1.00 0.41 C ATOM 67 O ALA A 4 -6.118 7.139 -2.498 1.00 0.55 O ATOM 68 CB ALA A 4 -8.675 8.067 -0.886 1.00 0.49 C ATOM 0 H ALA A 4 -5.977 9.291 -1.407 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.178 7.507 0.535 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.196 7.110 -0.840 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.147 8.770 -0.200 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.727 8.460 -1.901 1.00 0.49 H new ATOM 74 N CYS A 5 -6.495 5.583 -0.907 1.00 0.36 N ATOM 75 CA CYS A 5 -5.889 4.490 -1.670 1.00 0.37 C ATOM 76 C CYS A 5 -6.812 4.027 -2.797 1.00 0.45 C ATOM 77 O CYS A 5 -8.025 3.916 -2.609 1.00 0.50 O ATOM 78 CB CYS A 5 -5.569 3.305 -0.752 1.00 0.38 C ATOM 79 SG CYS A 5 -4.367 2.139 -1.434 1.00 0.40 S ATOM 0 H CYS A 5 -6.855 5.309 0.007 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.964 4.867 -2.107 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.190 3.687 0.196 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.493 2.770 -0.533 1.00 0.38 H new ATOM 0 HG CYS A 5 -4.398 1.034 -0.750 1.00 0.40 H new ATOM 85 N PRO A 6 -6.248 3.741 -3.985 1.00 0.49 N ATOM 86 CA PRO A 6 -7.028 3.274 -5.139 1.00 0.59 C ATOM 87 C PRO A 6 -7.546 1.843 -4.959 1.00 0.60 C ATOM 88 O PRO A 6 -8.478 1.425 -5.649 1.00 0.67 O ATOM 89 CB PRO A 6 -6.025 3.340 -6.293 1.00 0.63 C ATOM 90 CG PRO A 6 -4.692 3.184 -5.646 1.00 0.56 C ATOM 91 CD PRO A 6 -4.807 3.839 -4.296 1.00 0.48 C ATOM 0 HA PRO A 6 -7.922 3.878 -5.296 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.207 2.549 -7.021 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.097 4.288 -6.827 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.427 2.131 -5.548 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.911 3.655 -6.243 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.200 3.328 -3.549 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.472 4.876 -4.323 1.00 0.48 H new ATOM 99 N GLU A 7 -6.933 1.095 -4.035 1.00 0.56 N ATOM 100 CA GLU A 7 -7.324 -0.284 -3.771 1.00 0.62 C ATOM 101 C GLU A 7 -8.168 -0.392 -2.501 1.00 0.64 C ATOM 102 O GLU A 7 -9.246 -0.989 -2.515 1.00 0.74 O ATOM 103 CB GLU A 7 -6.075 -1.156 -3.640 1.00 0.64 C ATOM 104 CG GLU A 7 -5.570 -1.701 -4.966 1.00 1.05 C ATOM 105 CD GLU A 7 -4.876 -0.643 -5.803 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.691 -0.353 -5.531 1.00 2.44 O ATOM 107 OE2 GLU A 7 -5.518 -0.102 -6.730 1.00 1.92 O ATOM 0 H GLU A 7 -6.161 1.428 -3.458 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.930 -0.631 -4.608 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.283 -0.572 -3.171 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.293 -1.990 -2.973 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.878 -2.522 -4.778 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.408 -2.113 -5.529 1.00 1.05 H new ATOM 114 N CYS A 8 -7.669 0.182 -1.402 1.00 0.56 N ATOM 115 CA CYS A 8 -8.376 0.140 -0.123 1.00 0.60 C ATOM 116 C CYS A 8 -8.972 1.502 0.232 1.00 0.55 C ATOM 117 O CYS A 8 -8.701 2.504 -0.430 1.00 0.52 O ATOM 118 CB CYS A 8 -7.429 -0.323 0.985 1.00 0.62 C ATOM 119 SG CYS A 8 -6.167 0.888 1.432 1.00 0.51 S ATOM 0 H CYS A 8 -6.779 0.680 -1.375 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.197 -0.571 -0.217 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.015 -0.564 1.872 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.938 -1.243 0.667 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.001 0.462 1.046 1.00 0.51 H new ATOM 125 N PRO A 9 -9.808 1.548 1.285 1.00 0.60 N ATOM 126 CA PRO A 9 -10.462 2.773 1.733 1.00 0.60 C ATOM 127 C PRO A 9 -9.647 3.567 2.765 1.00 0.53 C ATOM 128 O PRO A 9 -10.220 4.265 3.604 1.00 0.61 O ATOM 129 CB PRO A 9 -11.750 2.236 2.356 1.00 0.71 C ATOM 130 CG PRO A 9 -11.390 0.888 2.898 1.00 0.74 C ATOM 131 CD PRO A 9 -10.196 0.394 2.113 1.00 0.69 C ATOM 0 HA PRO A 9 -10.605 3.483 0.919 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.110 2.895 3.146 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.546 2.163 1.615 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.153 0.951 3.960 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.228 0.198 2.799 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.385 0.086 2.773 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.452 -0.469 1.499 1.00 0.69 H new ATOM 139 N LYS A 10 -8.313 3.480 2.694 1.00 0.45 N ATOM 140 CA LYS A 10 -7.455 4.213 3.622 1.00 0.40 C ATOM 141 C LYS A 10 -7.330 5.670 3.192 1.00 0.36 C ATOM 142 O LYS A 10 -7.456 5.993 2.009 1.00 0.45 O ATOM 143 CB LYS A 10 -6.063 3.578 3.717 1.00 0.42 C ATOM 144 CG LYS A 10 -6.074 2.123 4.163 1.00 0.59 C ATOM 145 CD LYS A 10 -5.959 1.997 5.675 1.00 0.95 C ATOM 146 CE LYS A 10 -6.639 0.734 6.184 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.926 -0.501 5.748 1.00 2.02 N ATOM 0 H LYS A 10 -7.812 2.914 2.009 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.919 4.167 4.607 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.577 3.645 2.743 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.458 4.157 4.415 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.995 1.646 3.827 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.249 1.591 3.690 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -4.907 1.985 5.961 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.409 2.870 6.149 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.684 0.761 7.273 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.667 0.705 5.823 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -6.423 -1.337 6.117 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -5.905 -0.541 4.709 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.953 -0.487 6.114 1.00 2.02 H new ATOM 161 N ARG A 11 -7.083 6.543 4.162 1.00 0.35 N ATOM 162 CA ARG A 11 -6.939 7.972 3.907 1.00 0.36 C ATOM 163 C ARG A 11 -5.827 8.557 4.768 1.00 0.40 C ATOM 164 O ARG A 11 -5.693 8.211 5.944 1.00 0.48 O ATOM 165 CB ARG A 11 -8.249 8.699 4.190 1.00 0.44 C ATOM 166 CG ARG A 11 -9.434 8.172 3.394 1.00 0.53 C ATOM 167 CD ARG A 11 -10.757 8.533 4.051 1.00 1.11 C ATOM 168 NE ARG A 11 -11.580 7.353 4.316 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.454 6.574 5.395 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.533 6.839 6.319 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.253 5.524 5.549 1.00 2.89 N ATOM 0 H ARG A 11 -6.977 6.282 5.142 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.680 8.107 2.857 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.474 8.619 5.253 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.119 9.759 3.970 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.405 8.581 2.384 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.357 7.089 3.301 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.565 9.058 4.987 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -11.306 9.220 3.407 1.00 1.11 H new ATOM 0 HE ARG A 11 -12.297 7.109 3.633 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -9.915 7.643 6.207 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -10.445 6.238 7.139 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.960 5.314 4.845 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -12.159 4.928 6.371 1.00 2.89 H new ATOM 185 N PHE A 12 -5.014 9.427 4.171 1.00 0.44 N ATOM 186 CA PHE A 12 -3.891 10.038 4.884 1.00 0.53 C ATOM 187 C PHE A 12 -3.692 11.493 4.475 1.00 0.62 C ATOM 188 O PHE A 12 -3.857 11.850 3.308 1.00 0.66 O ATOM 189 CB PHE A 12 -2.601 9.257 4.617 1.00 0.56 C ATOM 190 CG PHE A 12 -2.734 7.764 4.763 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.587 7.050 3.939 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.001 7.072 5.715 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.710 5.687 4.055 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.121 5.699 5.838 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.979 5.007 5.002 1.00 0.47 C ATOM 0 H PHE A 12 -5.110 9.724 3.200 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.126 10.007 5.948 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.258 9.482 3.607 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.830 9.609 5.302 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.166 7.574 3.192 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.329 7.610 6.367 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.381 5.148 3.402 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.547 5.169 6.584 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.075 3.935 5.092 1.00 0.47 H new ATOM 205 N MET A 13 -3.311 12.322 5.444 1.00 0.69 N ATOM 206 CA MET A 13 -3.059 13.740 5.191 1.00 0.79 C ATOM 207 C MET A 13 -1.687 13.945 4.540 1.00 0.70 C ATOM 208 O MET A 13 -1.429 14.989 3.940 1.00 0.76 O ATOM 209 CB MET A 13 -3.141 14.538 6.496 1.00 0.91 C ATOM 210 CG MET A 13 -4.561 14.731 7.004 1.00 1.48 C ATOM 211 SD MET A 13 -4.620 15.581 8.593 1.00 1.96 S ATOM 212 CE MET A 13 -4.594 14.190 9.723 1.00 3.12 C ATOM 0 H MET A 13 -3.170 12.037 6.413 1.00 0.69 H new ATOM 0 HA MET A 13 -3.825 14.100 4.504 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.557 14.027 7.261 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.683 15.515 6.344 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.131 15.301 6.270 1.00 1.48 H new ATOM 0 HG3 MET A 13 -5.044 13.759 7.098 1.00 1.48 H new ATOM 0 HE1 MET A 13 -4.626 14.555 10.750 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.459 13.554 9.537 1.00 3.12 H new ATOM 0 HE3 MET A 13 -3.681 13.614 9.571 1.00 3.12 H new ATOM 222 N ARG A 14 -0.815 12.938 4.660 1.00 0.58 N ATOM 223 CA ARG A 14 0.526 13.000 4.085 1.00 0.52 C ATOM 224 C ARG A 14 0.583 12.232 2.766 1.00 0.48 C ATOM 225 O ARG A 14 -0.241 11.349 2.515 1.00 0.48 O ATOM 226 CB ARG A 14 1.554 12.422 5.066 1.00 0.51 C ATOM 227 CG ARG A 14 1.605 13.145 6.404 1.00 0.65 C ATOM 228 CD ARG A 14 0.506 12.666 7.344 1.00 1.57 C ATOM 229 NE ARG A 14 1.044 12.032 8.548 1.00 2.36 N ATOM 230 CZ ARG A 14 0.388 11.118 9.270 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.839 10.733 8.922 1.00 3.59 N ATOM 232 NH2 ARG A 14 0.961 10.587 10.345 1.00 4.38 N ATOM 0 H ARG A 14 -1.019 12.069 5.153 1.00 0.58 H new ATOM 0 HA ARG A 14 0.765 14.046 3.893 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.324 11.371 5.241 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.541 12.460 4.606 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.578 12.983 6.869 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.504 14.218 6.242 1.00 0.65 H new ATOM 0 HD2 ARG A 14 -0.119 13.512 7.630 1.00 1.57 H new ATOM 0 HD3 ARG A 14 -0.136 11.958 6.819 1.00 1.57 H new ATOM 0 HE ARG A 14 1.978 12.304 8.856 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -1.286 11.136 8.098 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -1.332 10.035 9.479 1.00 3.59 H new ATOM 0 HH21 ARG A 14 1.900 10.877 10.618 1.00 4.38 H new ATOM 0 HH22 ARG A 14 0.462 9.890 10.897 1.00 4.38 H new ATOM 246 N SER A 15 1.559 12.574 1.927 1.00 0.50 N ATOM 247 CA SER A 15 1.725 11.918 0.634 1.00 0.55 C ATOM 248 C SER A 15 2.727 10.766 0.722 1.00 0.51 C ATOM 249 O SER A 15 2.471 9.674 0.214 1.00 0.54 O ATOM 250 CB SER A 15 2.156 12.934 -0.422 1.00 0.66 C ATOM 251 OG SER A 15 3.184 12.428 -1.261 1.00 0.69 O ATOM 0 H SER A 15 2.247 13.302 2.121 1.00 0.50 H new ATOM 0 HA SER A 15 0.764 11.496 0.340 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.295 13.211 -1.031 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.504 13.842 0.070 1.00 0.66 H new ATOM 0 HG SER A 15 3.430 13.107 -1.923 1.00 0.69 H new ATOM 257 N ASP A 16 3.869 11.020 1.365 1.00 0.49 N ATOM 258 CA ASP A 16 4.913 10.005 1.514 1.00 0.53 C ATOM 259 C ASP A 16 4.505 8.921 2.515 1.00 0.48 C ATOM 260 O ASP A 16 4.786 7.740 2.301 1.00 0.52 O ATOM 261 CB ASP A 16 6.243 10.652 1.931 1.00 0.59 C ATOM 262 CG ASP A 16 6.238 11.179 3.359 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.307 11.935 3.717 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.172 10.840 4.115 1.00 1.14 O ATOM 0 H ASP A 16 4.094 11.919 1.790 1.00 0.49 H new ATOM 0 HA ASP A 16 5.048 9.526 0.544 1.00 0.53 H new ATOM 0 HB2 ASP A 16 7.044 9.920 1.825 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.469 11.472 1.250 1.00 0.59 H new ATOM 269 N HIS A 17 3.836 9.323 3.598 1.00 0.44 N ATOM 270 CA HIS A 17 3.389 8.371 4.615 1.00 0.44 C ATOM 271 C HIS A 17 2.306 7.456 4.055 1.00 0.38 C ATOM 272 O HIS A 17 2.335 6.244 4.275 1.00 0.42 O ATOM 273 CB HIS A 17 2.858 9.101 5.849 1.00 0.48 C ATOM 274 CG HIS A 17 3.925 9.743 6.678 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.691 10.250 7.937 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.236 9.970 6.421 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.808 10.763 8.418 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.760 10.606 7.518 1.00 0.76 N ATOM 0 H HIS A 17 3.594 10.295 3.792 1.00 0.44 H new ATOM 0 HA HIS A 17 4.249 7.768 4.907 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.150 9.866 5.530 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.306 8.394 6.468 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.769 9.701 5.521 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.923 11.232 9.384 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.729 10.908 7.621 1.00 0.76 H new ATOM 287 N LEU A 18 1.359 8.041 3.322 1.00 0.35 N ATOM 288 CA LEU A 18 0.277 7.274 2.717 1.00 0.35 C ATOM 289 C LEU A 18 0.838 6.206 1.791 1.00 0.37 C ATOM 290 O LEU A 18 0.409 5.052 1.829 1.00 0.39 O ATOM 291 CB LEU A 18 -0.650 8.194 1.930 1.00 0.44 C ATOM 292 CG LEU A 18 -1.951 7.550 1.455 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.019 8.605 1.253 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.731 6.767 0.173 1.00 0.85 C ATOM 0 H LEU A 18 1.321 9.043 3.134 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.289 6.794 3.515 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.895 9.055 2.551 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.111 8.571 1.061 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.287 6.855 2.224 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.940 8.130 0.914 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.202 9.122 2.195 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.684 9.323 0.504 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.672 6.318 -0.145 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.368 7.438 -0.605 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.995 5.982 0.348 1.00 0.85 H new ATOM 306 N THR A 19 1.804 6.601 0.961 1.00 0.42 N ATOM 307 CA THR A 19 2.426 5.677 0.027 1.00 0.50 C ATOM 308 C THR A 19 3.100 4.526 0.775 1.00 0.55 C ATOM 309 O THR A 19 3.119 3.393 0.290 1.00 0.62 O ATOM 310 CB THR A 19 3.440 6.407 -0.861 1.00 0.59 C ATOM 311 OG1 THR A 19 2.830 7.499 -1.531 1.00 0.59 O ATOM 312 CG2 THR A 19 4.070 5.519 -1.917 1.00 0.73 C ATOM 0 H THR A 19 2.168 7.553 0.920 1.00 0.42 H new ATOM 0 HA THR A 19 1.646 5.262 -0.612 1.00 0.50 H new ATOM 0 HB THR A 19 4.221 6.745 -0.180 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.713 8.243 -0.904 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.777 6.102 -2.508 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.594 4.695 -1.434 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.292 5.122 -2.569 1.00 0.73 H new ATOM 320 N LEU A 20 3.630 4.817 1.971 1.00 0.54 N ATOM 321 CA LEU A 20 4.275 3.794 2.791 1.00 0.63 C ATOM 322 C LEU A 20 3.277 2.681 3.105 1.00 0.62 C ATOM 323 O LEU A 20 3.606 1.498 3.032 1.00 0.71 O ATOM 324 CB LEU A 20 4.813 4.415 4.088 1.00 0.64 C ATOM 325 CG LEU A 20 5.643 3.484 4.982 1.00 0.72 C ATOM 326 CD1 LEU A 20 4.746 2.510 5.733 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.684 2.733 4.162 1.00 0.87 C ATOM 0 H LEU A 20 3.623 5.749 2.387 1.00 0.54 H new ATOM 0 HA LEU A 20 5.114 3.370 2.240 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.425 5.279 3.828 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.968 4.786 4.668 1.00 0.64 H new ATOM 0 HG LEU A 20 6.165 4.099 5.715 1.00 0.72 H new ATOM 0 HD11 LEU A 20 5.358 1.861 6.360 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.049 3.066 6.359 1.00 0.84 H new ATOM 0 HD13 LEU A 20 4.188 1.904 5.019 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.260 2.079 4.817 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.185 2.135 3.400 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.353 3.447 3.682 1.00 0.87 H new ATOM 339 N HIS A 21 2.049 3.083 3.440 1.00 0.53 N ATOM 340 CA HIS A 21 0.977 2.150 3.751 1.00 0.53 C ATOM 341 C HIS A 21 0.719 1.191 2.594 1.00 0.54 C ATOM 342 O HIS A 21 0.633 -0.019 2.780 1.00 0.60 O ATOM 343 CB HIS A 21 -0.315 2.934 4.071 1.00 0.47 C ATOM 344 CG HIS A 21 -1.431 2.772 3.068 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.115 3.821 2.506 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.986 1.649 2.540 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.046 3.313 1.689 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.007 2.001 1.674 1.00 0.47 N ATOM 0 H HIS A 21 1.776 4.064 3.502 1.00 0.53 H new ATOM 0 HA HIS A 21 1.281 1.562 4.617 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.679 2.619 5.049 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.068 3.993 4.148 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.944 4.811 2.680 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.678 0.638 2.762 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.741 3.907 1.115 1.00 0.88 H new ATOM 356 N ILE A 22 0.544 1.764 1.410 1.00 0.51 N ATOM 357 CA ILE A 22 0.223 0.997 0.207 1.00 0.54 C ATOM 358 C ILE A 22 1.202 -0.155 -0.048 1.00 0.63 C ATOM 359 O ILE A 22 0.866 -1.100 -0.764 1.00 0.70 O ATOM 360 CB ILE A 22 0.110 1.913 -1.033 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.742 3.143 -0.702 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.522 1.168 -2.196 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.343 4.381 -1.459 1.00 0.51 C ATOM 0 H ILE A 22 0.620 2.769 1.254 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.751 0.543 0.388 1.00 0.54 H new ATOM 0 HB ILE A 22 1.115 2.227 -1.315 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.787 2.918 -0.917 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.673 3.344 0.367 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.592 1.831 -3.058 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.092 0.304 -2.452 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.520 0.833 -1.914 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -0.991 5.208 -1.171 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.692 4.633 -1.226 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.440 4.200 -2.529 1.00 0.51 H new ATOM 375 N LEU A 23 2.389 -0.107 0.567 1.00 0.65 N ATOM 376 CA LEU A 23 3.364 -1.188 0.415 1.00 0.75 C ATOM 377 C LEU A 23 2.748 -2.527 0.841 1.00 0.79 C ATOM 378 O LEU A 23 3.137 -3.579 0.333 1.00 0.86 O ATOM 379 CB LEU A 23 4.626 -0.905 1.234 1.00 0.84 C ATOM 380 CG LEU A 23 5.782 -0.285 0.446 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.616 0.619 1.340 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.648 -1.373 -0.174 1.00 1.27 C ATOM 0 H LEU A 23 2.694 0.660 1.167 1.00 0.65 H new ATOM 0 HA LEU A 23 3.643 -1.246 -0.637 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.366 -0.237 2.055 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.969 -1.839 1.679 1.00 0.84 H new ATOM 0 HG LEU A 23 5.364 0.322 -0.357 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.433 1.050 0.761 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.989 1.419 1.735 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.025 0.037 2.166 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.465 -0.914 -0.731 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.056 -2.006 0.614 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.044 -1.978 -0.850 1.00 1.27 H new ATOM 394 N LEU A 24 1.771 -2.475 1.763 1.00 0.77 N ATOM 395 CA LEU A 24 1.085 -3.681 2.238 1.00 0.85 C ATOM 396 C LEU A 24 0.507 -4.465 1.061 1.00 0.79 C ATOM 397 O LEU A 24 0.690 -5.679 0.960 1.00 0.83 O ATOM 398 CB LEU A 24 -0.055 -3.324 3.206 1.00 0.91 C ATOM 399 CG LEU A 24 0.306 -2.374 4.352 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.837 -1.395 4.613 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.634 -3.163 5.613 1.00 1.80 C ATOM 0 H LEU A 24 1.442 -1.610 2.191 1.00 0.77 H new ATOM 0 HA LEU A 24 1.820 -4.292 2.762 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.865 -2.876 2.631 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.442 -4.248 3.635 1.00 0.91 H new ATOM 0 HG LEU A 24 1.189 -1.803 4.064 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.565 -0.727 5.430 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.027 -0.809 3.714 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.736 -1.949 4.882 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.888 -2.473 6.418 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.231 -3.758 5.905 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.480 -3.823 5.420 1.00 1.80 H new ATOM 413 N HIS A 25 -0.193 -3.751 0.173 1.00 0.72 N ATOM 414 CA HIS A 25 -0.810 -4.356 -1.009 1.00 0.70 C ATOM 415 C HIS A 25 0.232 -5.070 -1.870 1.00 0.73 C ATOM 416 O HIS A 25 -0.012 -6.173 -2.363 1.00 0.75 O ATOM 417 CB HIS A 25 -1.531 -3.289 -1.840 1.00 0.69 C ATOM 418 CG HIS A 25 -2.566 -2.525 -1.069 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.615 -3.115 -0.401 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.693 -1.189 -0.857 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.329 -2.144 0.182 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.810 -0.958 -0.064 1.00 0.72 N ATOM 0 H HIS A 25 -0.346 -2.746 0.253 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.536 -5.093 -0.667 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.795 -2.589 -2.235 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -2.007 -3.767 -2.696 1.00 0.69 H new ATOM 0 HD1 HIS A 25 -3.813 -4.115 -0.358 1.00 0.82 H new ATOM 0 HD2 HIS A 25 -2.031 -0.428 -1.243 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.215 -2.311 0.777 1.00 0.84 H new ATOM 430 N GLU A 26 1.394 -4.437 -2.040 1.00 0.80 N ATOM 431 CA GLU A 26 2.477 -5.013 -2.836 1.00 0.89 C ATOM 432 C GLU A 26 3.046 -6.259 -2.156 1.00 0.78 C ATOM 433 O GLU A 26 3.230 -7.295 -2.797 1.00 0.90 O ATOM 434 CB GLU A 26 3.587 -3.979 -3.052 1.00 1.15 C ATOM 435 CG GLU A 26 3.228 -2.900 -4.065 1.00 1.74 C ATOM 436 CD GLU A 26 2.401 -1.779 -3.462 1.00 2.61 C ATOM 437 OE1 GLU A 26 2.996 -0.847 -2.881 1.00 2.91 O ATOM 438 OE2 GLU A 26 1.157 -1.832 -3.573 1.00 3.48 O ATOM 0 H GLU A 26 1.608 -3.525 -1.637 1.00 0.80 H new ATOM 0 HA GLU A 26 2.070 -5.303 -3.805 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.822 -3.506 -2.098 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.490 -4.492 -3.385 1.00 1.15 H new ATOM 0 HG2 GLU A 26 4.143 -2.484 -4.486 1.00 1.74 H new ATOM 0 HG3 GLU A 26 2.675 -3.351 -4.889 1.00 1.74 H new ATOM 445 N ASN A 27 3.314 -6.150 -0.852 1.00 0.80 N ATOM 446 CA ASN A 27 3.854 -7.265 -0.076 1.00 0.85 C ATOM 447 C ASN A 27 3.630 -7.046 1.418 1.00 0.76 C ATOM 448 O ASN A 27 3.951 -5.983 1.954 1.00 1.61 O ATOM 449 CB ASN A 27 5.348 -7.445 -0.360 1.00 1.35 C ATOM 450 CG ASN A 27 5.659 -8.793 -0.982 1.00 1.93 C ATOM 451 OD1 ASN A 27 5.963 -8.885 -2.171 1.00 2.60 O ATOM 452 ND2 ASN A 27 5.582 -9.852 -0.180 1.00 2.43 N ATOM 0 H ASN A 27 3.165 -5.298 -0.312 1.00 0.80 H new ATOM 0 HA ASN A 27 3.327 -8.170 -0.377 1.00 0.85 H new ATOM 0 HB2 ASN A 27 5.686 -6.653 -1.028 1.00 1.35 H new ATOM 0 HB3 ASN A 27 5.907 -7.339 0.570 1.00 1.35 H new ATOM 0 HD21 ASN A 27 5.779 -10.784 -0.545 1.00 2.43 H new ATOM 0 HD22 ASN A 27 5.326 -9.732 0.800 1.00 2.43 H new ATOM 459 N LYS A 28 3.078 -8.060 2.085 1.00 0.98 N ATOM 460 CA LYS A 28 2.811 -7.981 3.519 1.00 1.34 C ATOM 461 C LYS A 28 4.079 -8.250 4.327 1.00 2.12 C ATOM 462 O LYS A 28 4.849 -9.158 4.006 1.00 2.87 O ATOM 463 CB LYS A 28 1.715 -8.976 3.916 1.00 1.96 C ATOM 464 CG LYS A 28 0.989 -8.603 5.199 1.00 2.53 C ATOM 465 CD LYS A 28 -0.504 -8.873 5.097 1.00 3.45 C ATOM 466 CE LYS A 28 -1.270 -8.204 6.227 1.00 4.19 C ATOM 467 NZ LYS A 28 -2.734 -8.464 6.140 1.00 4.53 N ATOM 0 H LYS A 28 2.808 -8.944 1.655 1.00 0.98 H new ATOM 0 HA LYS A 28 2.469 -6.970 3.742 1.00 1.34 H new ATOM 0 HB2 LYS A 28 0.990 -9.047 3.106 1.00 1.96 H new ATOM 0 HB3 LYS A 28 2.159 -9.965 4.034 1.00 1.96 H new ATOM 0 HG2 LYS A 28 1.406 -9.170 6.031 1.00 2.53 H new ATOM 0 HG3 LYS A 28 1.154 -7.548 5.418 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -0.876 -8.510 4.139 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -0.683 -9.948 5.121 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -0.894 -8.566 7.184 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -1.091 -7.129 6.200 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -3.218 -7.990 6.929 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -3.099 -8.096 5.238 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -2.908 -9.488 6.192 1.00 4.53 H new ATOM 481 N LYS A 29 4.288 -7.454 5.375 1.00 2.71 N ATOM 482 CA LYS A 29 5.462 -7.600 6.235 1.00 3.85 C ATOM 483 C LYS A 29 5.058 -7.896 7.680 1.00 4.78 C ATOM 484 O LYS A 29 5.735 -8.727 8.322 1.00 5.38 O ATOM 485 CB LYS A 29 6.330 -6.336 6.177 1.00 4.19 C ATOM 486 CG LYS A 29 5.556 -5.041 6.392 1.00 4.80 C ATOM 487 CD LYS A 29 5.213 -4.366 5.071 1.00 5.50 C ATOM 488 CE LYS A 29 6.197 -3.256 4.735 1.00 6.30 C ATOM 489 NZ LYS A 29 7.372 -3.762 3.972 1.00 7.15 N ATOM 0 H LYS A 29 3.658 -6.700 5.649 1.00 2.71 H new ATOM 0 HA LYS A 29 6.042 -8.445 5.866 1.00 3.85 H new ATOM 0 HB2 LYS A 29 7.112 -6.410 6.933 1.00 4.19 H new ATOM 0 HB3 LYS A 29 6.827 -6.293 5.208 1.00 4.19 H new ATOM 0 HG2 LYS A 29 4.639 -5.252 6.942 1.00 4.80 H new ATOM 0 HG3 LYS A 29 6.147 -4.361 7.006 1.00 4.80 H new ATOM 0 HD2 LYS A 29 5.214 -5.108 4.272 1.00 5.50 H new ATOM 0 HD3 LYS A 29 4.205 -3.955 5.123 1.00 5.50 H new ATOM 0 HE2 LYS A 29 5.690 -2.487 4.152 1.00 6.30 H new ATOM 0 HE3 LYS A 29 6.539 -2.784 5.656 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 8.017 -2.973 3.764 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 7.872 -4.477 4.538 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 7.049 -4.189 3.081 1.00 7.15 H new TER 503 LYS A 29