USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 265 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -2.96 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.75 K(o=-1.8,f=-5.5!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.105 K(o=-0.1,f=-1) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 105:sc= -1.08 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.274 -1.645 2.769 1.00 71.31 N ATOM 2 CA LYS A 1 1.741 -1.922 1.440 1.00 32.23 C ATOM 3 C LYS A 1 2.694 -2.810 0.646 1.00 53.52 C ATOM 4 O LYS A 1 3.686 -2.333 0.094 1.00 70.42 O ATOM 5 CB LYS A 1 1.495 -0.615 0.684 1.00 11.53 C ATOM 6 CG LYS A 1 0.412 -0.719 -0.376 1.00 21.23 C ATOM 7 CD LYS A 1 0.411 0.492 -1.293 1.00 62.15 C ATOM 8 CE LYS A 1 -0.001 0.118 -2.709 1.00 14.21 C ATOM 9 NZ LYS A 1 -0.463 1.304 -3.483 1.00 61.53 N ATOM 0 H1 LYS A 1 1.609 -1.039 3.291 1.00 71.31 H new ATOM 0 H2 LYS A 1 2.405 -2.539 3.284 1.00 71.31 H new ATOM 0 H3 LYS A 1 3.189 -1.159 2.682 1.00 71.31 H new ATOM 0 HA LYS A 1 0.794 -2.449 1.558 1.00 32.23 H new ATOM 0 HB2 LYS A 1 1.219 0.161 1.398 1.00 11.53 H new ATOM 0 HB3 LYS A 1 2.425 -0.298 0.211 1.00 11.53 H new ATOM 0 HG2 LYS A 1 0.565 -1.623 -0.966 1.00 21.23 H new ATOM 0 HG3 LYS A 1 -0.562 -0.813 0.105 1.00 21.23 H new ATOM 0 HD2 LYS A 1 -0.272 1.246 -0.901 1.00 62.15 H new ATOM 0 HD3 LYS A 1 1.405 0.939 -1.308 1.00 62.15 H new ATOM 0 HE2 LYS A 1 0.842 -0.345 -3.222 1.00 14.21 H new ATOM 0 HE3 LYS A 1 -0.798 -0.624 -2.671 1.00 14.21 H new ATOM 0 HZ1 LYS A 1 -0.735 1.008 -4.442 1.00 61.53 H new ATOM 0 HZ2 LYS A 1 -1.283 1.731 -3.007 1.00 61.53 H new ATOM 0 HZ3 LYS A 1 0.306 2.002 -3.541 1.00 61.53 H new ATOM 23 N TYR A 2 2.385 -4.100 0.591 1.00 64.41 N ATOM 24 CA TYR A 2 3.215 -5.054 -0.136 1.00 21.24 C ATOM 25 C TYR A 2 2.461 -5.635 -1.328 1.00 31.02 C ATOM 26 O TYR A 2 2.572 -6.823 -1.627 1.00 23.42 O ATOM 27 CB TYR A 2 3.667 -6.181 0.795 1.00 72.34 C ATOM 28 CG TYR A 2 5.090 -6.632 0.553 1.00 12.03 C ATOM 29 CD1 TYR A 2 5.380 -7.603 -0.398 1.00 12.15 C ATOM 30 CD2 TYR A 2 6.144 -6.088 1.276 1.00 10.13 C ATOM 31 CE1 TYR A 2 6.678 -8.018 -0.621 1.00 63.41 C ATOM 32 CE2 TYR A 2 7.446 -6.496 1.058 1.00 35.14 C ATOM 33 CZ TYR A 2 7.708 -7.462 0.109 1.00 54.31 C ATOM 34 OH TYR A 2 9.003 -7.872 -0.110 1.00 74.11 O ATOM 0 H TYR A 2 1.566 -4.510 1.041 1.00 64.41 H new ATOM 0 HA TYR A 2 4.092 -4.525 -0.508 1.00 21.24 H new ATOM 0 HB2 TYR A 2 3.571 -5.848 1.828 1.00 72.34 H new ATOM 0 HB3 TYR A 2 2.999 -7.033 0.671 1.00 72.34 H new ATOM 0 HD1 TYR A 2 4.577 -8.040 -0.972 1.00 12.15 H new ATOM 0 HD2 TYR A 2 5.942 -5.333 2.021 1.00 10.13 H new ATOM 0 HE1 TYR A 2 6.886 -8.774 -1.363 1.00 63.41 H new ATOM 0 HE2 TYR A 2 8.254 -6.061 1.627 1.00 35.14 H new ATOM 0 HH TYR A 2 9.607 -7.381 0.486 1.00 74.11 H new ATOM 44 N GLU A 3 1.694 -4.786 -2.005 1.00 33.31 N ATOM 45 CA GLU A 3 0.921 -5.215 -3.165 1.00 14.14 C ATOM 46 C GLU A 3 1.815 -5.354 -4.393 1.00 72.43 C ATOM 47 O GLU A 3 2.247 -6.455 -4.737 1.00 42.24 O ATOM 48 CB GLU A 3 -0.206 -4.220 -3.450 1.00 40.25 C ATOM 49 CG GLU A 3 -1.323 -4.253 -2.421 1.00 72.12 C ATOM 50 CD GLU A 3 -2.699 -4.317 -3.056 1.00 11.14 C ATOM 51 OE1 GLU A 3 -2.944 -5.252 -3.846 1.00 52.15 O ATOM 52 OE2 GLU A 3 -3.530 -3.432 -2.762 1.00 31.42 O ATOM 0 H GLU A 3 1.591 -3.799 -1.771 1.00 33.31 H new ATOM 0 HA GLU A 3 0.487 -6.190 -2.941 1.00 14.14 H new ATOM 0 HB2 GLU A 3 0.211 -3.214 -3.489 1.00 40.25 H new ATOM 0 HB3 GLU A 3 -0.624 -4.430 -4.434 1.00 40.25 H new ATOM 0 HG2 GLU A 3 -1.187 -5.116 -1.770 1.00 72.12 H new ATOM 0 HG3 GLU A 3 -1.258 -3.366 -1.791 1.00 72.12 H new ATOM 59 N ILE A 4 2.087 -4.232 -5.050 1.00 51.21 N ATOM 60 CA ILE A 4 2.929 -4.228 -6.240 1.00 24.45 C ATOM 61 C ILE A 4 3.901 -3.053 -6.222 1.00 14.12 C ATOM 62 O ILE A 4 5.057 -3.181 -6.626 1.00 73.42 O ATOM 63 CB ILE A 4 2.086 -4.164 -7.527 1.00 10.44 C ATOM 64 CG1 ILE A 4 2.984 -4.300 -8.758 1.00 32.00 C ATOM 65 CG2 ILE A 4 1.299 -2.863 -7.579 1.00 43.54 C ATOM 66 CD1 ILE A 4 2.373 -3.727 -10.018 1.00 1.35 C ATOM 0 H ILE A 4 1.736 -3.313 -4.778 1.00 51.21 H new ATOM 0 HA ILE A 4 3.492 -5.162 -6.231 1.00 24.45 H new ATOM 0 HB ILE A 4 1.379 -4.994 -7.523 1.00 10.44 H new ATOM 0 HG12 ILE A 4 3.932 -3.799 -8.563 1.00 32.00 H new ATOM 0 HG13 ILE A 4 3.208 -5.354 -8.920 1.00 32.00 H new ATOM 0 HG21 ILE A 4 0.708 -2.832 -8.494 1.00 43.54 H new ATOM 0 HG22 ILE A 4 0.635 -2.804 -6.716 1.00 43.54 H new ATOM 0 HG23 ILE A 4 1.989 -2.019 -7.564 1.00 43.54 H new ATOM 0 HD11 ILE A 4 3.065 -3.858 -10.850 1.00 1.35 H new ATOM 0 HD12 ILE A 4 1.439 -4.244 -10.237 1.00 1.35 H new ATOM 0 HD13 ILE A 4 2.174 -2.665 -9.876 1.00 1.35 H new ATOM 78 N THR A 5 3.424 -1.905 -5.749 1.00 30.54 N ATOM 79 CA THR A 5 4.249 -0.707 -5.677 1.00 5.51 C ATOM 80 C THR A 5 5.621 -1.018 -5.090 1.00 4.11 C ATOM 81 O THR A 5 6.617 -0.383 -5.440 1.00 1.05 O ATOM 82 CB THR A 5 3.577 0.389 -4.828 1.00 31.30 C ATOM 83 OG1 THR A 5 4.200 1.654 -5.077 1.00 62.41 O ATOM 84 CG2 THR A 5 3.667 0.056 -3.346 1.00 50.42 C ATOM 0 H THR A 5 2.470 -1.781 -5.410 1.00 30.54 H new ATOM 0 HA THR A 5 4.367 -0.344 -6.698 1.00 5.51 H new ATOM 0 HB THR A 5 2.525 0.442 -5.109 1.00 31.30 H new ATOM 0 HG1 THR A 5 3.766 2.345 -4.534 1.00 62.41 H new ATOM 0 HG21 THR A 5 3.186 0.844 -2.766 1.00 50.42 H new ATOM 0 HG22 THR A 5 3.165 -0.893 -3.155 1.00 50.42 H new ATOM 0 HG23 THR A 5 4.714 -0.022 -3.054 1.00 50.42 H new ATOM 92 N THR A 6 5.668 -2.000 -4.195 1.00 63.22 N ATOM 93 CA THR A 6 6.918 -2.396 -3.559 1.00 44.41 C ATOM 94 C THR A 6 7.236 -3.861 -3.835 1.00 45.32 C ATOM 95 O THR A 6 8.390 -4.283 -3.746 1.00 11.53 O ATOM 96 CB THR A 6 6.869 -2.171 -2.036 1.00 44.10 C ATOM 97 OG1 THR A 6 8.179 -1.868 -1.543 1.00 42.11 O ATOM 98 CG2 THR A 6 6.326 -3.401 -1.325 1.00 25.13 C ATOM 0 H THR A 6 4.854 -2.536 -3.894 1.00 63.22 H new ATOM 0 HA THR A 6 7.702 -1.771 -3.986 1.00 44.41 H new ATOM 0 HB THR A 6 6.203 -1.332 -1.836 1.00 44.10 H new ATOM 0 HG1 THR A 6 8.139 -1.725 -0.574 1.00 42.11 H new ATOM 0 HG21 THR A 6 6.301 -3.219 -0.251 1.00 25.13 H new ATOM 0 HG22 THR A 6 5.318 -3.612 -1.681 1.00 25.13 H new ATOM 0 HG23 THR A 6 6.970 -4.255 -1.533 1.00 25.13 H new ATOM 106 N ILE A 7 6.208 -4.631 -4.171 1.00 73.44 N ATOM 107 CA ILE A 7 6.379 -6.049 -4.462 1.00 61.34 C ATOM 108 C ILE A 7 7.492 -6.271 -5.481 1.00 5.15 C ATOM 109 O ILE A 7 8.333 -7.156 -5.315 1.00 11.31 O ATOM 110 CB ILE A 7 5.078 -6.676 -4.997 1.00 54.42 C ATOM 111 CG1 ILE A 7 4.818 -8.022 -4.319 1.00 70.53 C ATOM 112 CG2 ILE A 7 5.152 -6.842 -6.508 1.00 33.14 C ATOM 113 CD1 ILE A 7 5.980 -8.985 -4.423 1.00 23.02 C ATOM 0 H ILE A 7 5.247 -4.297 -4.249 1.00 73.44 H new ATOM 0 HA ILE A 7 6.647 -6.533 -3.523 1.00 61.34 H new ATOM 0 HB ILE A 7 4.248 -6.008 -4.765 1.00 54.42 H new ATOM 0 HG12 ILE A 7 4.591 -7.852 -3.267 1.00 70.53 H new ATOM 0 HG13 ILE A 7 3.936 -8.480 -4.766 1.00 70.53 H new ATOM 0 HG21 ILE A 7 4.225 -7.286 -6.871 1.00 33.14 H new ATOM 0 HG22 ILE A 7 5.294 -5.867 -6.975 1.00 33.14 H new ATOM 0 HG23 ILE A 7 5.990 -7.492 -6.762 1.00 33.14 H new ATOM 0 HD11 ILE A 7 5.725 -9.918 -3.920 1.00 23.02 H new ATOM 0 HD12 ILE A 7 6.194 -9.185 -5.473 1.00 23.02 H new ATOM 0 HD13 ILE A 7 6.859 -8.547 -3.951 1.00 23.02 H new ATOM 125 N HIS A 8 7.494 -5.460 -6.534 1.00 33.11 N ATOM 126 CA HIS A 8 8.506 -5.566 -7.579 1.00 11.22 C ATOM 127 C HIS A 8 9.909 -5.551 -6.980 1.00 11.35 C ATOM 128 O HIS A 8 10.843 -6.113 -7.549 1.00 22.45 O ATOM 129 CB HIS A 8 8.355 -4.422 -8.582 1.00 51.10 C ATOM 130 CG HIS A 8 8.753 -3.087 -8.033 1.00 4.24 C ATOM 131 ND1 HIS A 8 8.576 -2.733 -6.712 1.00 34.03 N ATOM 132 CD2 HIS A 8 9.326 -2.017 -8.633 1.00 75.22 C ATOM 133 CE1 HIS A 8 9.019 -1.503 -6.524 1.00 65.00 C ATOM 134 NE2 HIS A 8 9.480 -1.046 -7.675 1.00 22.35 N ATOM 0 H HIS A 8 6.806 -4.722 -6.686 1.00 33.11 H new ATOM 0 HA HIS A 8 8.361 -6.514 -8.096 1.00 11.22 H new ATOM 0 HB2 HIS A 8 8.961 -4.639 -9.462 1.00 51.10 H new ATOM 0 HB3 HIS A 8 7.318 -4.375 -8.913 1.00 51.10 H new ATOM 0 HD2 HIS A 8 9.609 -1.941 -9.672 1.00 75.22 H new ATOM 0 HE1 HIS A 8 9.007 -0.963 -5.589 1.00 65.00 H new ATOM 0 HE2 HIS A 8 9.884 -0.122 -7.827 1.00 22.35 H new ATOM 142 N ASN A 9 10.048 -4.902 -5.828 1.00 23.12 N ATOM 143 CA ASN A 9 11.338 -4.813 -5.152 1.00 53.42 C ATOM 144 C ASN A 9 11.777 -6.179 -4.635 1.00 33.13 C ATOM 145 O ASN A 9 12.970 -6.480 -4.578 1.00 52.22 O ATOM 146 CB ASN A 9 11.262 -3.816 -3.994 1.00 32.35 C ATOM 147 CG ASN A 9 12.614 -3.218 -3.656 1.00 32.33 C ATOM 148 OD1 ASN A 9 13.655 -3.817 -3.927 1.00 50.40 O ATOM 149 ND2 ASN A 9 12.603 -2.031 -3.060 1.00 65.50 N ATOM 0 H ASN A 9 9.284 -4.430 -5.344 1.00 23.12 H new ATOM 0 HA ASN A 9 12.076 -4.465 -5.875 1.00 53.42 H new ATOM 0 HB2 ASN A 9 10.568 -3.016 -4.252 1.00 32.35 H new ATOM 0 HB3 ASN A 9 10.859 -4.316 -3.113 1.00 32.35 H new ATOM 0 HD21 ASN A 9 13.482 -1.579 -2.808 1.00 65.50 H new ATOM 0 HD22 ASN A 9 11.716 -1.572 -2.855 1.00 65.50 H new ATOM 156 N LEU A 10 10.805 -7.003 -4.259 1.00 30.04 N ATOM 157 CA LEU A 10 11.090 -8.339 -3.746 1.00 41.21 C ATOM 158 C LEU A 10 10.989 -9.381 -4.855 1.00 54.25 C ATOM 159 O LEU A 10 11.572 -10.461 -4.762 1.00 74.10 O ATOM 160 CB LEU A 10 10.124 -8.688 -2.613 1.00 24.45 C ATOM 161 CG LEU A 10 9.740 -10.163 -2.489 1.00 74.13 C ATOM 162 CD1 LEU A 10 9.382 -10.503 -1.051 1.00 24.22 C ATOM 163 CD2 LEU A 10 8.582 -10.492 -3.420 1.00 53.24 C ATOM 0 H LEU A 10 9.813 -6.770 -4.300 1.00 30.04 H new ATOM 0 HA LEU A 10 12.109 -8.344 -3.360 1.00 41.21 H new ATOM 0 HB2 LEU A 10 10.570 -8.369 -1.671 1.00 24.45 H new ATOM 0 HB3 LEU A 10 9.212 -8.106 -2.747 1.00 24.45 H new ATOM 0 HG LEU A 10 10.599 -10.768 -2.780 1.00 74.13 H new ATOM 0 HD11 LEU A 10 9.112 -11.557 -0.983 1.00 24.22 H new ATOM 0 HD12 LEU A 10 10.239 -10.306 -0.406 1.00 24.22 H new ATOM 0 HD13 LEU A 10 8.539 -9.891 -0.731 1.00 24.22 H new ATOM 0 HD21 LEU A 10 8.322 -11.546 -3.319 1.00 53.24 H new ATOM 0 HD22 LEU A 10 7.720 -9.879 -3.159 1.00 53.24 H new ATOM 0 HD23 LEU A 10 8.874 -10.288 -4.450 1.00 53.24 H new ATOM 175 N PHE A 11 10.246 -9.048 -5.906 1.00 61.33 N ATOM 176 CA PHE A 11 10.069 -9.955 -7.035 1.00 1.22 C ATOM 177 C PHE A 11 11.366 -10.696 -7.346 1.00 3.31 C ATOM 178 O PHE A 11 12.378 -10.082 -7.684 1.00 5.11 O ATOM 179 CB PHE A 11 9.602 -9.181 -8.269 1.00 51.14 C ATOM 180 CG PHE A 11 8.108 -9.140 -8.421 1.00 42.32 C ATOM 181 CD1 PHE A 11 7.283 -9.594 -7.406 1.00 35.33 C ATOM 182 CD2 PHE A 11 7.530 -8.647 -9.580 1.00 12.22 C ATOM 183 CE1 PHE A 11 5.908 -9.557 -7.542 1.00 35.40 C ATOM 184 CE2 PHE A 11 6.156 -8.607 -9.722 1.00 34.14 C ATOM 185 CZ PHE A 11 5.343 -9.064 -8.702 1.00 65.01 C ATOM 0 H PHE A 11 9.757 -8.158 -5.999 1.00 61.33 H new ATOM 0 HA PHE A 11 9.309 -10.688 -6.765 1.00 1.22 H new ATOM 0 HB2 PHE A 11 9.982 -8.161 -8.213 1.00 51.14 H new ATOM 0 HB3 PHE A 11 10.037 -9.635 -9.159 1.00 51.14 H new ATOM 0 HD1 PHE A 11 7.719 -9.982 -6.497 1.00 35.33 H new ATOM 0 HD2 PHE A 11 8.160 -8.290 -10.381 1.00 12.22 H new ATOM 0 HE1 PHE A 11 5.276 -9.913 -6.742 1.00 35.40 H new ATOM 0 HE2 PHE A 11 5.718 -8.219 -10.630 1.00 34.14 H new ATOM 0 HZ PHE A 11 4.269 -9.036 -8.812 1.00 65.01 H new ATOM 195 N ARG A 12 11.328 -12.019 -7.228 1.00 54.14 N ATOM 196 CA ARG A 12 12.500 -12.844 -7.495 1.00 35.21 C ATOM 197 C ARG A 12 12.917 -12.739 -8.959 1.00 33.40 C ATOM 198 O ARG A 12 13.952 -12.157 -9.281 1.00 5.23 O ATOM 199 CB ARG A 12 12.213 -14.304 -7.138 1.00 65.13 C ATOM 200 CG ARG A 12 13.066 -15.298 -7.910 1.00 2.11 C ATOM 201 CD ARG A 12 14.550 -15.032 -7.709 1.00 60.43 C ATOM 202 NE ARG A 12 15.285 -15.054 -8.971 1.00 24.21 N ATOM 203 CZ ARG A 12 16.609 -14.982 -9.051 1.00 44.01 C ATOM 204 NH1 ARG A 12 17.339 -14.884 -7.949 1.00 23.45 N ATOM 205 NH2 ARG A 12 17.206 -15.008 -10.236 1.00 51.11 N ATOM 0 H ARG A 12 10.498 -12.543 -6.949 1.00 54.14 H new ATOM 0 HA ARG A 12 13.319 -12.480 -6.875 1.00 35.21 H new ATOM 0 HB2 ARG A 12 12.379 -14.448 -6.070 1.00 65.13 H new ATOM 0 HB3 ARG A 12 11.161 -14.516 -7.328 1.00 65.13 H new ATOM 0 HG2 ARG A 12 12.830 -16.311 -7.585 1.00 2.11 H new ATOM 0 HG3 ARG A 12 12.825 -15.239 -8.971 1.00 2.11 H new ATOM 0 HD2 ARG A 12 14.683 -14.063 -7.229 1.00 60.43 H new ATOM 0 HD3 ARG A 12 14.965 -15.781 -7.035 1.00 60.43 H new ATOM 0 HE ARG A 12 14.753 -15.129 -9.838 1.00 24.21 H new ATOM 0 HH11 ARG A 12 16.884 -14.864 -7.036 1.00 23.45 H new ATOM 0 HH12 ARG A 12 18.355 -14.829 -8.014 1.00 23.45 H new ATOM 0 HH21 ARG A 12 16.648 -15.083 -11.087 1.00 51.11 H new ATOM 0 HH22 ARG A 12 18.223 -14.953 -10.296 1.00 51.11 H new ATOM 219 N LYS A 13 12.103 -13.308 -9.843 1.00 24.04 N ATOM 220 CA LYS A 13 12.386 -13.279 -11.273 1.00 1.13 C ATOM 221 C LYS A 13 11.667 -12.114 -11.946 1.00 33.41 C ATOM 222 O LYS A 13 12.143 -10.979 -11.921 1.00 3.23 O ATOM 223 CB LYS A 13 11.964 -14.598 -11.924 1.00 1.11 C ATOM 224 CG LYS A 13 12.129 -14.611 -13.434 1.00 12.12 C ATOM 225 CD LYS A 13 13.322 -13.778 -13.872 1.00 12.03 C ATOM 226 CE LYS A 13 13.852 -14.232 -15.223 1.00 42.42 C ATOM 227 NZ LYS A 13 15.127 -13.548 -15.576 1.00 63.23 N ATOM 0 H LYS A 13 11.242 -13.795 -9.594 1.00 24.04 H new ATOM 0 HA LYS A 13 13.460 -13.144 -11.403 1.00 1.13 H new ATOM 0 HB2 LYS A 13 12.552 -15.409 -11.496 1.00 1.11 H new ATOM 0 HB3 LYS A 13 10.921 -14.797 -11.679 1.00 1.11 H new ATOM 0 HG2 LYS A 13 12.255 -15.638 -13.778 1.00 12.12 H new ATOM 0 HG3 LYS A 13 11.224 -14.226 -13.903 1.00 12.12 H new ATOM 0 HD2 LYS A 13 13.034 -12.728 -13.927 1.00 12.03 H new ATOM 0 HD3 LYS A 13 14.113 -13.853 -13.126 1.00 12.03 H new ATOM 0 HE2 LYS A 13 14.010 -15.310 -15.207 1.00 42.42 H new ATOM 0 HE3 LYS A 13 13.106 -14.030 -15.992 1.00 42.42 H new ATOM 0 HZ1 LYS A 13 15.456 -13.884 -16.503 1.00 63.23 H new ATOM 0 HZ2 LYS A 13 14.970 -12.521 -15.616 1.00 63.23 H new ATOM 0 HZ3 LYS A 13 15.846 -13.761 -14.856 1.00 63.23 H new ATOM 241 N LEU A 14 10.517 -12.403 -12.546 1.00 10.42 N ATOM 242 CA LEU A 14 9.730 -11.379 -13.225 1.00 5.54 C ATOM 243 C LEU A 14 8.474 -11.040 -12.429 1.00 21.14 C ATOM 244 O LEU A 14 8.465 -10.103 -11.630 1.00 51.52 O ATOM 245 CB LEU A 14 9.347 -11.849 -14.629 1.00 21.33 C ATOM 246 CG LEU A 14 8.271 -11.029 -15.341 1.00 70.21 C ATOM 247 CD1 LEU A 14 8.848 -10.344 -16.570 1.00 3.33 C ATOM 248 CD2 LEU A 14 7.094 -11.913 -15.725 1.00 74.42 C ATOM 0 H LEU A 14 10.109 -13.337 -12.576 1.00 10.42 H new ATOM 0 HA LEU A 14 10.341 -10.480 -13.304 1.00 5.54 H new ATOM 0 HB2 LEU A 14 10.244 -11.849 -15.248 1.00 21.33 H new ATOM 0 HB3 LEU A 14 9.005 -12.882 -14.564 1.00 21.33 H new ATOM 0 HG LEU A 14 7.914 -10.260 -14.655 1.00 70.21 H new ATOM 0 HD11 LEU A 14 8.068 -9.765 -17.064 1.00 3.33 H new ATOM 0 HD12 LEU A 14 9.658 -9.679 -16.269 1.00 3.33 H new ATOM 0 HD13 LEU A 14 9.233 -11.096 -17.259 1.00 3.33 H new ATOM 0 HD21 LEU A 14 6.338 -11.313 -16.231 1.00 74.42 H new ATOM 0 HD22 LEU A 14 7.436 -12.704 -16.393 1.00 74.42 H new ATOM 0 HD23 LEU A 14 6.664 -12.357 -14.827 1.00 74.42 H new ATOM 260 N THR A 15 7.414 -11.811 -12.650 1.00 31.33 N ATOM 261 CA THR A 15 6.152 -11.594 -11.953 1.00 24.41 C ATOM 262 C THR A 15 5.654 -12.881 -11.305 1.00 72.11 C ATOM 263 O THR A 15 5.481 -12.949 -10.088 1.00 1.33 O ATOM 264 CB THR A 15 5.068 -11.060 -12.907 1.00 50.04 C ATOM 265 OG1 THR A 15 5.236 -9.651 -13.100 1.00 60.11 O ATOM 266 CG2 THR A 15 3.677 -11.339 -12.357 1.00 64.55 C ATOM 0 H THR A 15 7.404 -12.592 -13.306 1.00 31.33 H new ATOM 0 HA THR A 15 6.342 -10.850 -11.179 1.00 24.41 H new ATOM 0 HB THR A 15 5.173 -11.573 -13.863 1.00 50.04 H new ATOM 0 HG1 THR A 15 4.544 -9.319 -13.709 1.00 60.11 H new ATOM 0 HG21 THR A 15 2.928 -10.953 -13.048 1.00 64.55 H new ATOM 0 HG22 THR A 15 3.541 -12.414 -12.239 1.00 64.55 H new ATOM 0 HG23 THR A 15 3.564 -10.851 -11.389 1.00 64.55 H new ATOM 274 N HIS A 16 5.424 -13.901 -12.126 1.00 64.20 N ATOM 275 CA HIS A 16 4.947 -15.188 -11.632 1.00 15.42 C ATOM 276 C HIS A 16 5.833 -16.325 -12.131 1.00 53.33 C ATOM 277 O HIS A 16 5.516 -17.500 -11.944 1.00 10.51 O ATOM 278 CB HIS A 16 3.501 -15.421 -12.071 1.00 71.53 C ATOM 279 CG HIS A 16 3.230 -15.007 -13.485 1.00 21.40 C ATOM 280 ND1 HIS A 16 4.088 -15.285 -14.528 1.00 4.01 N ATOM 281 CD2 HIS A 16 2.188 -14.334 -14.026 1.00 42.11 C ATOM 282 CE1 HIS A 16 3.587 -14.799 -15.649 1.00 50.42 C ATOM 283 NE2 HIS A 16 2.434 -14.217 -15.372 1.00 51.11 N ATOM 0 H HIS A 16 5.560 -13.861 -13.136 1.00 64.20 H new ATOM 0 HA HIS A 16 4.990 -15.170 -10.543 1.00 15.42 H new ATOM 0 HB2 HIS A 16 3.262 -16.478 -11.959 1.00 71.53 H new ATOM 0 HB3 HIS A 16 2.835 -14.871 -11.406 1.00 71.53 H new ATOM 0 HD2 HIS A 16 1.324 -13.959 -13.498 1.00 42.11 H new ATOM 0 HE1 HIS A 16 4.042 -14.866 -16.626 1.00 50.42 H new ATOM 0 HE2 HIS A 16 1.825 -13.756 -16.048 1.00 51.11 H new ATOM 291 N ARG A 17 6.943 -15.967 -12.768 1.00 22.21 N ATOM 292 CA ARG A 17 7.874 -16.958 -13.296 1.00 13.51 C ATOM 293 C ARG A 17 8.074 -18.099 -12.303 1.00 44.30 C ATOM 294 O ARG A 17 7.473 -19.166 -12.437 1.00 45.42 O ATOM 295 CB ARG A 17 9.219 -16.304 -13.617 1.00 22.11 C ATOM 296 CG ARG A 17 10.190 -17.229 -14.333 1.00 21.15 C ATOM 297 CD ARG A 17 10.444 -16.773 -15.761 1.00 3.23 C ATOM 298 NE ARG A 17 11.867 -16.772 -16.090 1.00 61.20 N ATOM 299 CZ ARG A 17 12.337 -16.591 -17.319 1.00 72.44 C ATOM 300 NH1 ARG A 17 11.501 -16.397 -18.330 1.00 71.31 N ATOM 301 NH2 ARG A 17 13.645 -16.604 -17.540 1.00 23.25 N ATOM 0 H ARG A 17 7.220 -14.999 -12.931 1.00 22.21 H new ATOM 0 HA ARG A 17 7.449 -17.368 -14.212 1.00 13.51 H new ATOM 0 HB2 ARG A 17 9.047 -15.423 -14.235 1.00 22.11 H new ATOM 0 HB3 ARG A 17 9.676 -15.958 -12.690 1.00 22.11 H new ATOM 0 HG2 ARG A 17 11.133 -17.261 -13.787 1.00 21.15 H new ATOM 0 HG3 ARG A 17 9.790 -18.243 -14.339 1.00 21.15 H new ATOM 0 HD2 ARG A 17 9.913 -17.429 -16.451 1.00 3.23 H new ATOM 0 HD3 ARG A 17 10.039 -15.770 -15.899 1.00 3.23 H new ATOM 0 HE ARG A 17 12.537 -16.918 -15.335 1.00 61.20 H new ATOM 0 HH11 ARG A 17 10.495 -16.387 -18.165 1.00 71.31 H new ATOM 0 HH12 ARG A 17 11.864 -16.258 -19.273 1.00 71.31 H new ATOM 0 HH21 ARG A 17 14.292 -16.753 -16.765 1.00 23.25 H new ATOM 0 HH22 ARG A 17 14.004 -16.465 -18.485 1.00 23.25 H new ATOM 315 N LEU A 18 8.923 -17.867 -11.307 1.00 73.34 N ATOM 316 CA LEU A 18 9.203 -18.876 -10.291 1.00 45.24 C ATOM 317 C LEU A 18 9.003 -18.308 -8.890 1.00 45.51 C ATOM 318 O LEU A 18 9.911 -18.343 -8.059 1.00 30.42 O ATOM 319 CB LEU A 18 10.634 -19.397 -10.443 1.00 54.14 C ATOM 320 CG LEU A 18 11.749 -18.391 -10.157 1.00 13.43 C ATOM 321 CD1 LEU A 18 12.785 -18.994 -9.221 1.00 74.10 C ATOM 322 CD2 LEU A 18 12.401 -17.933 -11.453 1.00 73.23 C ATOM 0 H LEU A 18 9.429 -16.990 -11.182 1.00 73.34 H new ATOM 0 HA LEU A 18 8.505 -19.701 -10.431 1.00 45.24 H new ATOM 0 HB2 LEU A 18 10.762 -20.250 -9.776 1.00 54.14 H new ATOM 0 HB3 LEU A 18 10.758 -19.767 -11.461 1.00 54.14 H new ATOM 0 HG LEU A 18 11.310 -17.521 -9.668 1.00 13.43 H new ATOM 0 HD11 LEU A 18 13.571 -18.263 -9.029 1.00 74.10 H new ATOM 0 HD12 LEU A 18 12.309 -19.270 -8.280 1.00 74.10 H new ATOM 0 HD13 LEU A 18 13.219 -19.881 -9.682 1.00 74.10 H new ATOM 0 HD21 LEU A 18 13.192 -17.217 -11.229 1.00 73.23 H new ATOM 0 HD22 LEU A 18 12.826 -18.793 -11.970 1.00 73.23 H new ATOM 0 HD23 LEU A 18 11.653 -17.460 -12.089 1.00 73.23 H new ATOM 334 N PHE A 19 7.809 -17.785 -8.634 1.00 73.01 N ATOM 335 CA PHE A 19 7.489 -17.210 -7.333 1.00 34.13 C ATOM 336 C PHE A 19 6.704 -18.202 -6.478 1.00 41.53 C ATOM 337 O PHE A 19 5.915 -17.808 -5.619 1.00 72.22 O ATOM 338 CB PHE A 19 6.684 -15.920 -7.505 1.00 62.13 C ATOM 339 CG PHE A 19 7.378 -14.889 -8.349 1.00 22.21 C ATOM 340 CD1 PHE A 19 7.965 -13.778 -7.765 1.00 61.13 C ATOM 341 CD2 PHE A 19 7.443 -15.031 -9.726 1.00 21.13 C ATOM 342 CE1 PHE A 19 8.605 -12.828 -8.539 1.00 11.33 C ATOM 343 CE2 PHE A 19 8.082 -14.084 -10.504 1.00 72.41 C ATOM 344 CZ PHE A 19 8.662 -12.981 -9.910 1.00 43.21 C ATOM 0 H PHE A 19 7.047 -17.747 -9.311 1.00 73.01 H new ATOM 0 HA PHE A 19 8.426 -16.980 -6.825 1.00 34.13 H new ATOM 0 HB2 PHE A 19 5.721 -16.159 -7.956 1.00 62.13 H new ATOM 0 HB3 PHE A 19 6.479 -15.495 -6.522 1.00 62.13 H new ATOM 0 HD1 PHE A 19 7.922 -13.653 -6.693 1.00 61.13 H new ATOM 0 HD2 PHE A 19 6.989 -15.891 -10.196 1.00 21.13 H new ATOM 0 HE1 PHE A 19 9.060 -11.967 -8.072 1.00 11.33 H new ATOM 0 HE2 PHE A 19 8.128 -14.207 -11.576 1.00 72.41 H new ATOM 0 HZ PHE A 19 9.160 -12.239 -10.517 1.00 43.21 H new ATOM 354 N ARG A 20 6.927 -19.489 -6.721 1.00 41.13 N ATOM 355 CA ARG A 20 6.240 -20.537 -5.976 1.00 64.22 C ATOM 356 C ARG A 20 7.227 -21.595 -5.491 1.00 5.33 C ATOM 357 O ARG A 20 6.907 -22.403 -4.619 1.00 64.10 O ATOM 358 CB ARG A 20 5.165 -21.190 -6.846 1.00 55.43 C ATOM 359 CG ARG A 20 4.275 -20.190 -7.567 1.00 44.24 C ATOM 360 CD ARG A 20 3.340 -19.478 -6.602 1.00 25.10 C ATOM 361 NE ARG A 20 2.002 -19.309 -7.161 1.00 32.02 N ATOM 362 CZ ARG A 20 0.907 -19.180 -6.420 1.00 0.43 C ATOM 363 NH1 ARG A 20 0.992 -19.199 -5.097 1.00 31.32 N ATOM 364 NH2 ARG A 20 -0.276 -19.029 -7.002 1.00 62.40 N ATOM 0 H ARG A 20 7.578 -19.831 -7.428 1.00 41.13 H new ATOM 0 HA ARG A 20 5.767 -20.079 -5.107 1.00 64.22 H new ATOM 0 HB2 ARG A 20 5.647 -21.832 -7.583 1.00 55.43 H new ATOM 0 HB3 ARG A 20 4.544 -21.832 -6.221 1.00 55.43 H new ATOM 0 HG2 ARG A 20 4.894 -19.456 -8.083 1.00 44.24 H new ATOM 0 HG3 ARG A 20 3.690 -20.705 -8.329 1.00 44.24 H new ATOM 0 HD2 ARG A 20 3.276 -20.046 -5.674 1.00 25.10 H new ATOM 0 HD3 ARG A 20 3.754 -18.501 -6.350 1.00 25.10 H new ATOM 0 HE ARG A 20 1.902 -19.289 -8.176 1.00 32.02 H new ATOM 0 HH11 ARG A 20 1.900 -19.313 -4.646 1.00 31.32 H new ATOM 0 HH12 ARG A 20 0.150 -19.100 -4.530 1.00 31.32 H new ATOM 0 HH21 ARG A 20 -0.345 -19.012 -8.019 1.00 62.40 H new ATOM 0 HH22 ARG A 20 -1.116 -18.930 -6.432 1.00 62.40 H new ATOM 378 N ARG A 21 8.428 -21.583 -6.061 1.00 53.22 N ATOM 379 CA ARG A 21 9.461 -22.542 -5.688 1.00 14.41 C ATOM 380 C ARG A 21 9.707 -22.516 -4.182 1.00 65.23 C ATOM 381 O ARG A 21 9.326 -23.440 -3.465 1.00 54.12 O ATOM 382 CB ARG A 21 10.761 -22.239 -6.434 1.00 3.41 C ATOM 383 CG ARG A 21 10.682 -22.503 -7.929 1.00 20.15 C ATOM 384 CD ARG A 21 10.505 -23.984 -8.223 1.00 61.44 C ATOM 385 NE ARG A 21 11.339 -24.424 -9.339 1.00 52.21 N ATOM 386 CZ ARG A 21 12.642 -24.661 -9.234 1.00 54.01 C ATOM 387 NH1 ARG A 21 13.256 -24.502 -8.070 1.00 20.21 N ATOM 388 NH2 ARG A 21 13.333 -25.058 -10.295 1.00 35.30 N ATOM 0 H ARG A 21 8.709 -20.920 -6.783 1.00 53.22 H new ATOM 0 HA ARG A 21 9.115 -23.538 -5.965 1.00 14.41 H new ATOM 0 HB2 ARG A 21 11.028 -21.195 -6.272 1.00 3.41 H new ATOM 0 HB3 ARG A 21 11.563 -22.843 -6.009 1.00 3.41 H new ATOM 0 HG2 ARG A 21 9.849 -21.944 -8.355 1.00 20.15 H new ATOM 0 HG3 ARG A 21 11.589 -22.141 -8.412 1.00 20.15 H new ATOM 0 HD2 ARG A 21 10.755 -24.563 -7.334 1.00 61.44 H new ATOM 0 HD3 ARG A 21 9.458 -24.186 -8.451 1.00 61.44 H new ATOM 0 HE ARG A 21 10.897 -24.556 -10.248 1.00 52.21 H new ATOM 0 HH11 ARG A 21 12.728 -24.197 -7.252 1.00 20.21 H new ATOM 0 HH12 ARG A 21 14.256 -24.685 -7.992 1.00 20.21 H new ATOM 0 HH21 ARG A 21 12.864 -25.181 -11.192 1.00 35.30 H new ATOM 0 HH22 ARG A 21 14.333 -25.240 -10.213 1.00 35.30 H new ATOM 402 N ASN A 22 10.349 -21.452 -3.711 1.00 1.11 N ATOM 403 CA ASN A 22 10.648 -21.307 -2.291 1.00 0.41 C ATOM 404 C ASN A 22 9.639 -20.384 -1.614 1.00 72.11 C ATOM 405 O ASN A 22 9.148 -20.676 -0.523 1.00 63.44 O ATOM 406 CB ASN A 22 12.064 -20.759 -2.100 1.00 21.51 C ATOM 407 CG ASN A 22 12.538 -20.870 -0.663 1.00 54.45 C ATOM 408 OD1 ASN A 22 12.446 -19.914 0.107 1.00 44.31 O ATOM 409 ND2 ASN A 22 13.047 -22.040 -0.297 1.00 2.22 N ATOM 0 H ASN A 22 10.672 -20.678 -4.291 1.00 1.11 H new ATOM 0 HA ASN A 22 10.581 -22.292 -1.829 1.00 0.41 H new ATOM 0 HB2 ASN A 22 12.751 -21.301 -2.749 1.00 21.51 H new ATOM 0 HB3 ASN A 22 12.091 -19.714 -2.409 1.00 21.51 H new ATOM 0 HD21 ASN A 22 13.382 -22.174 0.657 1.00 2.22 H new ATOM 0 HD22 ASN A 22 13.103 -22.805 -0.970 1.00 2.22 H new ATOM 416 N PHE A 23 9.333 -19.269 -2.269 1.00 73.01 N ATOM 417 CA PHE A 23 8.382 -18.303 -1.731 1.00 41.11 C ATOM 418 C PHE A 23 6.965 -18.611 -2.206 1.00 63.25 C ATOM 419 O PHE A 23 6.577 -18.245 -3.315 1.00 62.30 O ATOM 420 CB PHE A 23 8.774 -16.884 -2.147 1.00 42.34 C ATOM 421 CG PHE A 23 9.905 -16.839 -3.135 1.00 23.44 C ATOM 422 CD1 PHE A 23 11.199 -17.138 -2.740 1.00 23.24 C ATOM 423 CD2 PHE A 23 9.675 -16.499 -4.458 1.00 14.53 C ATOM 424 CE1 PHE A 23 12.242 -17.099 -3.646 1.00 4.14 C ATOM 425 CE2 PHE A 23 10.714 -16.458 -5.368 1.00 54.12 C ATOM 426 CZ PHE A 23 11.999 -16.757 -4.961 1.00 62.25 C ATOM 0 H PHE A 23 9.730 -19.012 -3.173 1.00 73.01 H new ATOM 0 HA PHE A 23 8.405 -18.375 -0.644 1.00 41.11 H new ATOM 0 HB2 PHE A 23 7.905 -16.388 -2.579 1.00 42.34 H new ATOM 0 HB3 PHE A 23 9.055 -16.318 -1.259 1.00 42.34 H new ATOM 0 HD1 PHE A 23 11.395 -17.405 -1.712 1.00 23.24 H new ATOM 0 HD2 PHE A 23 8.672 -16.263 -4.782 1.00 14.53 H new ATOM 0 HE1 PHE A 23 13.246 -17.336 -3.325 1.00 4.14 H new ATOM 0 HE2 PHE A 23 10.521 -16.192 -6.397 1.00 54.12 H new ATOM 0 HZ PHE A 23 12.813 -16.723 -5.670 1.00 62.25 H new ATOM 436 N GLY A 24 6.197 -19.288 -1.358 1.00 60.33 N ATOM 437 CA GLY A 24 4.832 -19.636 -1.709 1.00 3.31 C ATOM 438 C GLY A 24 4.223 -18.664 -2.700 1.00 12.35 C ATOM 439 O GLY A 24 4.293 -18.875 -3.910 1.00 74.15 O ATOM 0 H GLY A 24 6.495 -19.602 -0.434 1.00 60.33 H new ATOM 0 HA2 GLY A 24 4.814 -20.641 -2.132 1.00 3.31 H new ATOM 0 HA3 GLY A 24 4.222 -19.659 -0.806 1.00 3.31 H new ATOM 443 N TYR A 25 3.622 -17.596 -2.185 1.00 62.33 N ATOM 444 CA TYR A 25 2.994 -16.590 -3.033 1.00 60.11 C ATOM 445 C TYR A 25 3.325 -15.183 -2.545 1.00 13.00 C ATOM 446 O TYR A 25 2.431 -14.376 -2.285 1.00 21.30 O ATOM 447 CB TYR A 25 1.478 -16.790 -3.059 1.00 53.35 C ATOM 448 CG TYR A 25 0.813 -16.217 -4.291 1.00 30.11 C ATOM 449 CD1 TYR A 25 -0.485 -15.724 -4.238 1.00 0.34 C ATOM 450 CD2 TYR A 25 1.482 -16.170 -5.508 1.00 30.24 C ATOM 451 CE1 TYR A 25 -1.097 -15.200 -5.360 1.00 62.21 C ATOM 452 CE2 TYR A 25 0.879 -15.647 -6.635 1.00 34.12 C ATOM 453 CZ TYR A 25 -0.411 -15.164 -6.556 1.00 42.31 C ATOM 454 OH TYR A 25 -1.016 -14.643 -7.677 1.00 61.21 O ATOM 0 H TYR A 25 3.557 -17.405 -1.185 1.00 62.33 H new ATOM 0 HA TYR A 25 3.386 -16.706 -4.043 1.00 60.11 H new ATOM 0 HB2 TYR A 25 1.259 -17.856 -3.001 1.00 53.35 H new ATOM 0 HB3 TYR A 25 1.043 -16.327 -2.173 1.00 53.35 H new ATOM 0 HD1 TYR A 25 -1.025 -15.751 -3.303 1.00 0.34 H new ATOM 0 HD2 TYR A 25 2.491 -16.549 -5.574 1.00 30.24 H new ATOM 0 HE1 TYR A 25 -2.107 -14.821 -5.301 1.00 62.21 H new ATOM 0 HE2 TYR A 25 1.414 -15.616 -7.573 1.00 34.12 H new ATOM 0 HH TYR A 25 -0.397 -14.691 -8.435 1.00 61.21 H new ATOM 464 N THR A 26 4.617 -14.894 -2.423 1.00 73.21 N ATOM 465 CA THR A 26 5.068 -13.586 -1.966 1.00 54.22 C ATOM 466 C THR A 26 4.400 -12.467 -2.758 1.00 2.04 C ATOM 467 O THR A 26 4.287 -11.337 -2.281 1.00 4.15 O ATOM 468 CB THR A 26 6.597 -13.444 -2.088 1.00 74.35 C ATOM 469 OG1 THR A 26 7.054 -12.354 -1.280 1.00 71.51 O ATOM 470 CG2 THR A 26 7.005 -13.215 -3.536 1.00 13.11 C ATOM 0 H THR A 26 5.370 -15.549 -2.635 1.00 73.21 H new ATOM 0 HA THR A 26 4.786 -13.503 -0.916 1.00 54.22 H new ATOM 0 HB THR A 26 7.055 -14.370 -1.740 1.00 74.35 H new ATOM 0 HG1 THR A 26 7.489 -12.704 -0.474 1.00 71.51 H new ATOM 0 HG21 THR A 26 8.089 -13.118 -3.598 1.00 13.11 H new ATOM 0 HG22 THR A 26 6.681 -14.060 -4.143 1.00 13.11 H new ATOM 0 HG23 THR A 26 6.537 -12.303 -3.906 1.00 13.11 H new ATOM 478 N LEU A 27 3.958 -12.788 -3.969 1.00 5.43 N ATOM 479 CA LEU A 27 3.300 -11.809 -4.827 1.00 45.31 C ATOM 480 C LEU A 27 2.192 -11.081 -4.073 1.00 41.11 C ATOM 481 O LEU A 27 1.845 -9.947 -4.403 1.00 12.24 O ATOM 482 CB LEU A 27 2.724 -12.494 -6.067 1.00 62.22 C ATOM 483 CG LEU A 27 3.718 -13.282 -6.922 1.00 0.43 C ATOM 484 CD1 LEU A 27 3.025 -13.868 -8.142 1.00 45.01 C ATOM 485 CD2 LEU A 27 4.881 -12.394 -7.341 1.00 70.31 C ATOM 0 H LEU A 27 4.043 -13.718 -4.379 1.00 5.43 H new ATOM 0 HA LEU A 27 4.045 -11.076 -5.137 1.00 45.31 H new ATOM 0 HB2 LEU A 27 1.932 -13.172 -5.748 1.00 62.22 H new ATOM 0 HB3 LEU A 27 2.259 -11.734 -6.694 1.00 62.22 H new ATOM 0 HG LEU A 27 4.112 -14.104 -6.324 1.00 0.43 H new ATOM 0 HD11 LEU A 27 3.748 -14.425 -8.738 1.00 45.01 H new ATOM 0 HD12 LEU A 27 2.227 -14.537 -7.821 1.00 45.01 H new ATOM 0 HD13 LEU A 27 2.603 -13.062 -8.743 1.00 45.01 H new ATOM 0 HD21 LEU A 27 5.579 -12.971 -7.949 1.00 70.31 H new ATOM 0 HD22 LEU A 27 4.505 -11.552 -7.921 1.00 70.31 H new ATOM 0 HD23 LEU A 27 5.394 -12.023 -6.454 1.00 70.31 H new ATOM 497 N ARG A 28 1.642 -11.740 -3.058 1.00 63.25 N ATOM 498 CA ARG A 28 0.574 -11.156 -2.257 1.00 1.43 C ATOM 499 C ARG A 28 0.994 -9.799 -1.699 1.00 15.24 C ATOM 500 O ARG A 28 0.214 -9.127 -1.022 1.00 25.41 O ATOM 501 CB ARG A 28 0.195 -12.095 -1.111 1.00 30.33 C ATOM 502 CG ARG A 28 1.248 -12.179 -0.018 1.00 10.22 C ATOM 503 CD ARG A 28 1.231 -13.535 0.670 1.00 52.10 C ATOM 504 NE ARG A 28 0.870 -13.428 2.081 1.00 24.42 N ATOM 505 CZ ARG A 28 1.730 -13.089 3.036 1.00 71.54 C ATOM 506 NH1 ARG A 28 2.993 -12.825 2.732 1.00 61.35 N ATOM 507 NH2 ARG A 28 1.326 -13.014 4.297 1.00 3.14 N ATOM 0 H ARG A 28 1.919 -12.679 -2.771 1.00 63.25 H new ATOM 0 HA ARG A 28 -0.293 -11.013 -2.902 1.00 1.43 H new ATOM 0 HB2 ARG A 28 -0.745 -11.759 -0.673 1.00 30.33 H new ATOM 0 HB3 ARG A 28 0.021 -13.093 -1.513 1.00 30.33 H new ATOM 0 HG2 ARG A 28 2.234 -12.000 -0.447 1.00 10.22 H new ATOM 0 HG3 ARG A 28 1.073 -11.394 0.718 1.00 10.22 H new ATOM 0 HD2 ARG A 28 0.522 -14.190 0.163 1.00 52.10 H new ATOM 0 HD3 ARG A 28 2.213 -13.999 0.581 1.00 52.10 H new ATOM 0 HE ARG A 28 -0.095 -13.624 2.348 1.00 24.42 H new ATOM 0 HH11 ARG A 28 3.307 -12.882 1.763 1.00 61.35 H new ATOM 0 HH12 ARG A 28 3.651 -12.565 3.467 1.00 61.35 H new ATOM 0 HH21 ARG A 28 0.355 -13.217 4.534 1.00 3.14 H new ATOM 0 HH22 ARG A 28 1.986 -12.754 5.029 1.00 3.14 H new