USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 275 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 13 HIS : no HE2:sc= -3.06 K(o=-3.1,f=-4.8!) USER MOD Single : A 14 ASN : amide:sc= -6.15! C(o=-6.2!,f=-5.4!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 160:sc= -0.0819 (180deg=-0.673) USER MOD Single : A 23 THR OG1 : rot 58:sc= 0.0259 USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.984 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.934 K(o=-0.93,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 9.475 5.523 -0.146 1.00 0.00 N ATOM 46 CA ALA A 5 9.370 4.608 1.025 1.00 0.00 C ATOM 47 C ALA A 5 8.444 3.438 0.681 1.00 0.00 C ATOM 48 O ALA A 5 8.793 2.284 0.858 1.00 0.00 O ATOM 49 CB ALA A 5 8.805 5.376 2.222 1.00 0.00 C ATOM 0 HA ALA A 5 10.359 4.223 1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.728 4.708 3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.468 6.206 2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.817 5.762 1.973 1.00 0.00 H new ATOM 55 N ILE A 6 7.266 3.719 0.186 1.00 0.00 N ATOM 56 CA ILE A 6 6.332 2.613 -0.168 1.00 0.00 C ATOM 57 C ILE A 6 6.878 1.873 -1.385 1.00 0.00 C ATOM 58 O ILE A 6 6.691 0.682 -1.533 1.00 0.00 O ATOM 59 CB ILE A 6 4.934 3.172 -0.465 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.964 2.004 -0.692 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.970 4.070 -1.712 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.543 2.540 -0.864 1.00 0.00 C ATOM 0 H ILE A 6 6.914 4.661 0.013 1.00 0.00 H new ATOM 0 HA ILE A 6 6.250 1.922 0.671 1.00 0.00 H new ATOM 0 HB ILE A 6 4.599 3.771 0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.260 1.440 -1.577 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.004 1.316 0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.971 4.459 -1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.656 4.900 -1.543 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.309 3.489 -2.569 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.857 1.708 -1.025 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.249 3.085 0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.508 3.210 -1.723 1.00 0.00 H new ATOM 74 N ARG A 7 7.578 2.563 -2.252 1.00 0.00 N ATOM 75 CA ARG A 7 8.162 1.880 -3.446 1.00 0.00 C ATOM 76 C ARG A 7 8.978 0.687 -2.948 1.00 0.00 C ATOM 77 O ARG A 7 9.090 -0.332 -3.600 1.00 0.00 O ATOM 78 CB ARG A 7 9.067 2.857 -4.206 1.00 0.00 C ATOM 79 CG ARG A 7 9.499 2.233 -5.542 1.00 0.00 C ATOM 80 CD ARG A 7 10.444 3.190 -6.305 1.00 0.00 C ATOM 81 NE ARG A 7 10.275 2.990 -7.783 1.00 0.00 N ATOM 82 CZ ARG A 7 10.355 1.804 -8.324 1.00 0.00 C ATOM 83 NH1 ARG A 7 10.780 0.784 -7.631 1.00 0.00 N ATOM 84 NH2 ARG A 7 10.063 1.649 -9.587 1.00 0.00 N ATOM 0 H ARG A 7 7.769 3.563 -2.185 1.00 0.00 H new ATOM 0 HA ARG A 7 7.375 1.543 -4.121 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.538 3.793 -4.385 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.944 3.097 -3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.002 1.283 -5.361 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.621 2.018 -6.151 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.223 4.224 -6.040 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.479 3.002 -6.018 1.00 0.00 H new ATOM 0 HE ARG A 7 10.094 3.798 -8.378 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.054 0.908 -6.656 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.838 -0.138 -8.064 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.774 2.452 -10.146 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.124 0.725 -10.015 1.00 0.00 H new ATOM 98 N ARG A 8 9.523 0.817 -1.768 1.00 0.00 N ATOM 99 CA ARG A 8 10.314 -0.297 -1.170 1.00 0.00 C ATOM 100 C ARG A 8 9.350 -1.386 -0.682 1.00 0.00 C ATOM 101 O ARG A 8 9.296 -2.454 -1.235 1.00 0.00 O ATOM 102 CB ARG A 8 11.131 0.232 0.013 1.00 0.00 C ATOM 103 CG ARG A 8 12.055 -0.872 0.533 1.00 0.00 C ATOM 104 CD ARG A 8 12.968 -0.305 1.620 1.00 0.00 C ATOM 105 NE ARG A 8 13.837 0.758 1.033 1.00 0.00 N ATOM 106 CZ ARG A 8 14.498 1.579 1.809 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.401 1.478 3.108 1.00 0.00 N ATOM 108 NH2 ARG A 8 15.257 2.502 1.284 1.00 0.00 N ATOM 0 H ARG A 8 9.453 1.654 -1.189 1.00 0.00 H new ATOM 0 HA ARG A 8 10.991 -0.711 -1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.719 1.097 -0.295 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.464 0.567 0.808 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.465 -1.696 0.933 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.653 -1.275 -0.284 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.371 0.106 2.434 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.582 -1.099 2.045 1.00 0.00 H new ATOM 0 HE ARG A 8 13.916 0.845 0.020 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.809 0.757 3.521 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.918 2.120 3.709 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.334 2.583 0.270 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.773 3.142 1.888 1.00 0.00 H new ATOM 122 N LEU A 9 8.590 -1.114 0.352 1.00 0.00 N ATOM 123 CA LEU A 9 7.614 -2.123 0.899 1.00 0.00 C ATOM 124 C LEU A 9 6.842 -2.820 -0.238 1.00 0.00 C ATOM 125 O LEU A 9 6.864 -4.030 -0.354 1.00 0.00 O ATOM 126 CB LEU A 9 6.625 -1.369 1.847 1.00 0.00 C ATOM 127 CG LEU A 9 6.230 -2.236 3.077 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.278 -2.116 4.196 1.00 0.00 C ATOM 129 CD2 LEU A 9 4.852 -1.806 3.623 1.00 0.00 C ATOM 0 H LEU A 9 8.602 -0.224 0.850 1.00 0.00 H new ATOM 0 HA LEU A 9 8.151 -2.897 1.446 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.085 -0.442 2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.728 -1.095 1.292 1.00 0.00 H new ATOM 0 HG LEU A 9 6.182 -3.274 2.747 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.977 -2.732 5.044 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.246 -2.455 3.826 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.355 -1.076 4.512 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.593 -2.423 4.483 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.891 -0.760 3.926 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.098 -1.931 2.846 1.00 0.00 H new ATOM 141 N LEU A 10 6.149 -2.078 -1.059 1.00 0.00 N ATOM 142 CA LEU A 10 5.367 -2.717 -2.165 1.00 0.00 C ATOM 143 C LEU A 10 6.272 -3.684 -2.949 1.00 0.00 C ATOM 144 O LEU A 10 5.938 -4.833 -3.159 1.00 0.00 O ATOM 145 CB LEU A 10 4.815 -1.609 -3.095 1.00 0.00 C ATOM 146 CG LEU A 10 3.488 -2.043 -3.751 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.049 -0.965 -4.747 1.00 0.00 C ATOM 148 CD2 LEU A 10 3.664 -3.387 -4.486 1.00 0.00 C ATOM 0 H LEU A 10 6.088 -1.061 -1.015 1.00 0.00 H new ATOM 0 HA LEU A 10 4.533 -3.286 -1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.659 -0.694 -2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.549 -1.380 -3.868 1.00 0.00 H new ATOM 0 HG LEU A 10 2.730 -2.168 -2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.111 -1.263 -5.216 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.908 -0.020 -4.222 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.815 -0.843 -5.513 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.718 -3.678 -4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.424 -3.281 -5.260 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.974 -4.153 -3.775 1.00 0.00 H new ATOM 160 N ALA A 11 7.417 -3.224 -3.378 1.00 0.00 N ATOM 161 CA ALA A 11 8.342 -4.111 -4.143 1.00 0.00 C ATOM 162 C ALA A 11 9.008 -5.107 -3.192 1.00 0.00 C ATOM 163 O ALA A 11 9.476 -6.151 -3.605 1.00 0.00 O ATOM 164 CB ALA A 11 9.417 -3.260 -4.823 1.00 0.00 C ATOM 0 H ALA A 11 7.752 -2.272 -3.232 1.00 0.00 H new ATOM 0 HA ALA A 11 7.776 -4.657 -4.897 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.093 -3.907 -5.382 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.944 -2.553 -5.505 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.980 -2.713 -4.067 1.00 0.00 H new ATOM 170 N GLU A 12 9.054 -4.801 -1.924 1.00 0.00 N ATOM 171 CA GLU A 12 9.686 -5.740 -0.961 1.00 0.00 C ATOM 172 C GLU A 12 8.831 -7.014 -0.927 1.00 0.00 C ATOM 173 O GLU A 12 9.251 -8.068 -1.362 1.00 0.00 O ATOM 174 CB GLU A 12 9.742 -5.105 0.442 1.00 0.00 C ATOM 175 CG GLU A 12 10.706 -5.895 1.351 1.00 0.00 C ATOM 176 CD GLU A 12 10.097 -7.254 1.704 1.00 0.00 C ATOM 177 OE1 GLU A 12 9.272 -7.297 2.602 1.00 0.00 O ATOM 178 OE2 GLU A 12 10.466 -8.229 1.071 1.00 0.00 O ATOM 0 H GLU A 12 8.682 -3.943 -1.516 1.00 0.00 H new ATOM 0 HA GLU A 12 10.706 -5.971 -1.268 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.071 -4.068 0.366 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.745 -5.092 0.882 1.00 0.00 H new ATOM 0 HG2 GLU A 12 11.662 -6.036 0.846 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.906 -5.330 2.261 1.00 0.00 H new ATOM 185 N HIS A 13 7.626 -6.917 -0.412 1.00 0.00 N ATOM 186 CA HIS A 13 6.738 -8.108 -0.346 1.00 0.00 C ATOM 187 C HIS A 13 6.433 -8.647 -1.760 1.00 0.00 C ATOM 188 O HIS A 13 6.377 -9.841 -1.959 1.00 0.00 O ATOM 189 CB HIS A 13 5.455 -7.688 0.352 1.00 0.00 C ATOM 190 CG HIS A 13 5.808 -6.987 1.638 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.571 -7.589 2.631 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.533 -5.725 2.100 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.722 -6.690 3.624 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.106 -5.549 3.352 1.00 0.00 N ATOM 0 H HIS A 13 7.225 -6.058 -0.035 1.00 0.00 H new ATOM 0 HA HIS A 13 7.228 -8.910 0.206 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.875 -7.026 -0.291 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.834 -8.560 0.556 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.948 -8.537 2.612 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.958 -4.981 1.570 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.278 -6.877 4.531 1.00 0.00 H new ATOM 202 N ASN A 14 6.251 -7.777 -2.737 1.00 0.00 N ATOM 203 CA ASN A 14 5.974 -8.208 -4.152 1.00 0.00 C ATOM 204 C ASN A 14 4.491 -8.584 -4.359 1.00 0.00 C ATOM 205 O ASN A 14 4.154 -9.743 -4.504 1.00 0.00 O ATOM 206 CB ASN A 14 6.881 -9.395 -4.563 1.00 0.00 C ATOM 207 CG ASN A 14 8.276 -9.209 -3.963 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.595 -9.791 -2.945 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.129 -8.419 -4.555 1.00 0.00 N ATOM 0 H ASN A 14 6.284 -6.766 -2.607 1.00 0.00 H new ATOM 0 HA ASN A 14 6.200 -7.354 -4.791 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.448 -10.333 -4.217 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.947 -9.456 -5.649 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.062 -8.291 -4.163 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.863 -7.930 -5.410 1.00 0.00 H new ATOM 216 N LEU A 15 3.608 -7.602 -4.415 1.00 0.00 N ATOM 217 CA LEU A 15 2.143 -7.874 -4.663 1.00 0.00 C ATOM 218 C LEU A 15 1.646 -6.902 -5.738 1.00 0.00 C ATOM 219 O LEU A 15 2.031 -5.750 -5.773 1.00 0.00 O ATOM 220 CB LEU A 15 1.326 -7.652 -3.371 1.00 0.00 C ATOM 221 CG LEU A 15 1.496 -8.849 -2.392 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.160 -8.401 -0.963 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.550 -10.008 -2.769 1.00 0.00 C ATOM 0 H LEU A 15 3.842 -6.616 -4.299 1.00 0.00 H new ATOM 0 HA LEU A 15 2.017 -8.908 -4.985 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.650 -6.731 -2.885 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.272 -7.528 -3.620 1.00 0.00 H new ATOM 0 HG LEU A 15 2.530 -9.189 -2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.280 -9.242 -0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.831 -7.595 -0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.130 -8.048 -0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.688 -10.833 -2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.483 -9.664 -2.724 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.776 -10.348 -3.780 1.00 0.00 H new ATOM 235 N ASP A 16 0.782 -7.354 -6.608 1.00 0.00 N ATOM 236 CA ASP A 16 0.249 -6.454 -7.672 1.00 0.00 C ATOM 237 C ASP A 16 -0.771 -5.497 -7.049 1.00 0.00 C ATOM 238 O ASP A 16 -1.802 -5.911 -6.558 1.00 0.00 O ATOM 239 CB ASP A 16 -0.430 -7.294 -8.756 1.00 0.00 C ATOM 240 CG ASP A 16 0.609 -8.193 -9.430 1.00 0.00 C ATOM 241 OD1 ASP A 16 1.596 -7.664 -9.913 1.00 0.00 O ATOM 242 OD2 ASP A 16 0.400 -9.395 -9.450 1.00 0.00 O ATOM 0 H ASP A 16 0.422 -8.308 -6.628 1.00 0.00 H new ATOM 0 HA ASP A 16 1.064 -5.883 -8.118 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.222 -7.901 -8.318 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.898 -6.644 -9.495 1.00 0.00 H new ATOM 247 N ALA A 17 -0.481 -4.220 -7.051 1.00 0.00 N ATOM 248 CA ALA A 17 -1.416 -3.217 -6.448 1.00 0.00 C ATOM 249 C ALA A 17 -2.873 -3.481 -6.873 1.00 0.00 C ATOM 250 O ALA A 17 -3.799 -2.962 -6.282 1.00 0.00 O ATOM 251 CB ALA A 17 -1.007 -1.814 -6.907 1.00 0.00 C ATOM 0 H ALA A 17 0.371 -3.825 -7.448 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.355 -3.300 -5.363 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.683 -1.078 -6.472 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.013 -1.607 -6.582 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.059 -1.757 -7.994 1.00 0.00 H new ATOM 257 N SER A 18 -3.085 -4.272 -7.896 1.00 0.00 N ATOM 258 CA SER A 18 -4.483 -4.553 -8.361 1.00 0.00 C ATOM 259 C SER A 18 -5.105 -5.682 -7.531 1.00 0.00 C ATOM 260 O SER A 18 -6.208 -6.114 -7.801 1.00 0.00 O ATOM 261 CB SER A 18 -4.443 -4.977 -9.829 1.00 0.00 C ATOM 262 OG SER A 18 -3.690 -6.176 -9.952 1.00 0.00 O ATOM 0 H SER A 18 -2.351 -4.737 -8.431 1.00 0.00 H new ATOM 0 HA SER A 18 -5.085 -3.652 -8.242 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.455 -5.130 -10.203 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.995 -4.189 -10.435 1.00 0.00 H new ATOM 0 HG SER A 18 -3.664 -6.451 -10.892 1.00 0.00 H new ATOM 268 N ALA A 19 -4.414 -6.166 -6.524 1.00 0.00 N ATOM 269 CA ALA A 19 -4.973 -7.276 -5.677 1.00 0.00 C ATOM 270 C ALA A 19 -5.678 -6.692 -4.462 1.00 0.00 C ATOM 271 O ALA A 19 -6.391 -7.373 -3.752 1.00 0.00 O ATOM 272 CB ALA A 19 -3.832 -8.185 -5.213 1.00 0.00 C ATOM 0 H ALA A 19 -3.487 -5.842 -6.250 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.687 -7.853 -6.265 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.235 -8.990 -4.599 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.328 -8.609 -6.082 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.119 -7.604 -4.628 1.00 0.00 H new ATOM 278 N ILE A 20 -5.479 -5.428 -4.241 1.00 0.00 N ATOM 279 CA ILE A 20 -6.112 -4.707 -3.079 1.00 0.00 C ATOM 280 C ILE A 20 -6.982 -3.568 -3.629 1.00 0.00 C ATOM 281 O ILE A 20 -7.016 -3.333 -4.822 1.00 0.00 O ATOM 282 CB ILE A 20 -4.993 -4.140 -2.177 1.00 0.00 C ATOM 283 CG1 ILE A 20 -4.055 -5.289 -1.719 1.00 0.00 C ATOM 284 CG2 ILE A 20 -5.590 -3.420 -0.948 1.00 0.00 C ATOM 285 CD1 ILE A 20 -4.827 -6.397 -0.977 1.00 0.00 C ATOM 0 H ILE A 20 -4.889 -4.837 -4.827 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.733 -5.385 -2.493 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.419 -3.413 -2.752 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.552 -5.715 -2.587 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.280 -4.887 -1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.783 -3.029 -0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.223 -2.597 -1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.185 -4.125 -0.367 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.135 -7.182 -0.673 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.308 -5.976 -0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.585 -6.817 -1.638 1.00 0.00 H new ATOM 297 N LYS A 21 -7.691 -2.864 -2.771 1.00 0.00 N ATOM 298 CA LYS A 21 -8.578 -1.736 -3.219 1.00 0.00 C ATOM 299 C LYS A 21 -8.256 -0.488 -2.397 1.00 0.00 C ATOM 300 O LYS A 21 -8.545 -0.413 -1.220 1.00 0.00 O ATOM 301 CB LYS A 21 -10.041 -2.124 -2.992 1.00 0.00 C ATOM 302 CG LYS A 21 -10.371 -3.374 -3.810 1.00 0.00 C ATOM 303 CD LYS A 21 -11.831 -3.768 -3.573 1.00 0.00 C ATOM 304 CE LYS A 21 -12.168 -5.004 -4.408 1.00 0.00 C ATOM 305 NZ LYS A 21 -11.278 -6.131 -4.008 1.00 0.00 N ATOM 0 H LYS A 21 -7.692 -3.027 -1.764 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.411 -1.534 -4.277 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.218 -2.312 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.695 -1.303 -3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.202 -3.183 -4.870 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.711 -4.193 -3.524 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.996 -3.974 -2.516 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.490 -2.943 -3.843 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.212 -5.281 -4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.042 -4.785 -5.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.704 -7.032 -4.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.350 -6.020 -4.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.158 -6.129 -2.975 1.00 0.00 H new ATOM 319 N GLY A 22 -7.651 0.490 -3.013 1.00 0.00 N ATOM 320 CA GLY A 22 -7.294 1.740 -2.278 1.00 0.00 C ATOM 321 C GLY A 22 -8.512 2.322 -1.592 1.00 0.00 C ATOM 322 O GLY A 22 -9.373 2.922 -2.205 1.00 0.00 O ATOM 0 H GLY A 22 -7.387 0.479 -3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.522 1.526 -1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.877 2.470 -2.972 1.00 0.00 H new ATOM 326 N THR A 23 -8.578 2.140 -0.310 1.00 0.00 N ATOM 327 CA THR A 23 -9.715 2.659 0.479 1.00 0.00 C ATOM 328 C THR A 23 -9.478 4.151 0.809 1.00 0.00 C ATOM 329 O THR A 23 -10.060 4.704 1.719 1.00 0.00 O ATOM 330 CB THR A 23 -9.779 1.796 1.749 1.00 0.00 C ATOM 331 OG1 THR A 23 -10.266 0.509 1.395 1.00 0.00 O ATOM 332 CG2 THR A 23 -10.703 2.397 2.828 1.00 0.00 C ATOM 0 H THR A 23 -7.875 1.642 0.235 1.00 0.00 H new ATOM 0 HA THR A 23 -10.659 2.603 -0.063 1.00 0.00 H new ATOM 0 HB THR A 23 -8.774 1.745 2.169 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.682 0.114 0.715 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.711 1.747 3.703 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.337 3.384 3.112 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.715 2.485 2.432 1.00 0.00 H new ATOM 340 N GLY A 24 -8.631 4.818 0.062 1.00 0.00 N ATOM 341 CA GLY A 24 -8.365 6.261 0.325 1.00 0.00 C ATOM 342 C GLY A 24 -9.504 7.103 -0.267 1.00 0.00 C ATOM 343 O GLY A 24 -10.565 7.223 0.314 1.00 0.00 O ATOM 0 H GLY A 24 -8.112 4.420 -0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.286 6.438 1.398 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.413 6.554 -0.118 1.00 0.00 H new ATOM 347 N VAL A 25 -9.302 7.653 -1.443 1.00 0.00 N ATOM 348 CA VAL A 25 -10.383 8.461 -2.126 1.00 0.00 C ATOM 349 C VAL A 25 -10.285 8.190 -3.633 1.00 0.00 C ATOM 350 O VAL A 25 -9.205 7.986 -4.149 1.00 0.00 O ATOM 351 CB VAL A 25 -10.222 9.982 -1.872 1.00 0.00 C ATOM 352 CG1 VAL A 25 -10.590 10.334 -0.421 1.00 0.00 C ATOM 353 CG2 VAL A 25 -8.780 10.437 -2.164 1.00 0.00 C ATOM 0 H VAL A 25 -8.430 7.580 -1.968 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.352 8.164 -1.723 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.900 10.504 -2.547 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.470 11.406 -0.265 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.626 10.053 -0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.936 9.792 0.262 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.692 11.507 -1.979 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.090 9.898 -1.515 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.536 10.228 -3.206 1.00 0.00 H new ATOM 363 N GLY A 26 -11.386 8.174 -4.360 1.00 0.00 N ATOM 364 CA GLY A 26 -11.297 7.902 -5.827 1.00 0.00 C ATOM 365 C GLY A 26 -10.489 6.618 -6.062 1.00 0.00 C ATOM 366 O GLY A 26 -10.072 6.327 -7.166 1.00 0.00 O ATOM 0 H GLY A 26 -12.327 8.336 -4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.296 7.798 -6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.822 8.741 -6.335 1.00 0.00 H new ATOM 370 N GLY A 27 -10.264 5.844 -5.023 1.00 0.00 N ATOM 371 CA GLY A 27 -9.484 4.577 -5.168 1.00 0.00 C ATOM 372 C GLY A 27 -7.980 4.854 -5.030 1.00 0.00 C ATOM 373 O GLY A 27 -7.168 4.197 -5.651 1.00 0.00 O ATOM 0 H GLY A 27 -10.591 6.040 -4.077 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.799 3.860 -4.410 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.689 4.125 -6.139 1.00 0.00 H new ATOM 377 N ARG A 28 -7.592 5.802 -4.207 1.00 0.00 N ATOM 378 CA ARG A 28 -6.135 6.084 -4.023 1.00 0.00 C ATOM 379 C ARG A 28 -5.585 5.059 -3.031 1.00 0.00 C ATOM 380 O ARG A 28 -6.263 4.654 -2.107 1.00 0.00 O ATOM 381 CB ARG A 28 -5.950 7.510 -3.468 1.00 0.00 C ATOM 382 CG ARG A 28 -6.120 8.553 -4.594 1.00 0.00 C ATOM 383 CD ARG A 28 -4.945 8.500 -5.607 1.00 0.00 C ATOM 384 NE ARG A 28 -5.323 7.617 -6.752 1.00 0.00 N ATOM 385 CZ ARG A 28 -4.620 7.627 -7.857 1.00 0.00 C ATOM 386 NH1 ARG A 28 -3.578 8.407 -7.966 1.00 0.00 N ATOM 387 NH2 ARG A 28 -4.960 6.854 -8.852 1.00 0.00 N ATOM 0 H ARG A 28 -8.220 6.389 -3.658 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.605 6.013 -4.973 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.677 7.697 -2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.961 7.607 -3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.060 8.374 -5.117 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.181 9.551 -4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.713 9.503 -5.966 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.046 8.120 -5.121 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.133 7.003 -6.672 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.309 9.011 -7.189 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.033 8.412 -8.828 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.772 6.243 -8.769 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.413 6.861 -9.713 1.00 0.00 H new ATOM 401 N LEU A 29 -4.367 4.622 -3.213 1.00 0.00 N ATOM 402 CA LEU A 29 -3.791 3.608 -2.277 1.00 0.00 C ATOM 403 C LEU A 29 -3.320 4.308 -1.000 1.00 0.00 C ATOM 404 O LEU A 29 -2.989 5.476 -1.005 1.00 0.00 O ATOM 405 CB LEU A 29 -2.621 2.903 -2.972 1.00 0.00 C ATOM 406 CG LEU A 29 -2.005 1.809 -2.075 1.00 0.00 C ATOM 407 CD1 LEU A 29 -3.046 0.711 -1.747 1.00 0.00 C ATOM 408 CD2 LEU A 29 -0.811 1.193 -2.818 1.00 0.00 C ATOM 0 H LEU A 29 -3.747 4.921 -3.966 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.544 2.867 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.966 2.458 -3.905 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.856 3.635 -3.232 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.681 2.252 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.587 -0.048 -1.114 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.892 1.157 -1.224 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.393 0.250 -2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.360 0.416 -2.201 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.152 0.758 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.072 1.967 -3.024 1.00 0.00 H new ATOM 420 N THR A 30 -3.299 3.596 0.099 1.00 0.00 N ATOM 421 CA THR A 30 -2.864 4.197 1.397 1.00 0.00 C ATOM 422 C THR A 30 -2.234 3.090 2.254 1.00 0.00 C ATOM 423 O THR A 30 -2.732 1.983 2.318 1.00 0.00 O ATOM 424 CB THR A 30 -4.092 4.801 2.101 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.183 3.903 1.981 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.482 6.129 1.439 1.00 0.00 C ATOM 0 H THR A 30 -3.568 2.613 0.152 1.00 0.00 H new ATOM 0 HA THR A 30 -2.130 4.987 1.237 1.00 0.00 H new ATOM 0 HB THR A 30 -3.849 4.973 3.149 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.854 4.110 2.665 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.352 6.547 1.946 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.650 6.829 1.510 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.722 5.956 0.390 1.00 0.00 H new ATOM 434 N ARG A 31 -1.122 3.369 2.885 1.00 0.00 N ATOM 435 CA ARG A 31 -0.440 2.321 3.704 1.00 0.00 C ATOM 436 C ARG A 31 -1.377 1.774 4.795 1.00 0.00 C ATOM 437 O ARG A 31 -1.114 0.746 5.385 1.00 0.00 O ATOM 438 CB ARG A 31 0.823 2.903 4.363 1.00 0.00 C ATOM 439 CG ARG A 31 1.870 3.291 3.287 1.00 0.00 C ATOM 440 CD ARG A 31 3.270 3.368 3.909 1.00 0.00 C ATOM 441 NE ARG A 31 3.261 4.334 5.046 1.00 0.00 N ATOM 442 CZ ARG A 31 4.249 4.359 5.904 1.00 0.00 C ATOM 443 NH1 ARG A 31 5.255 3.537 5.772 1.00 0.00 N ATOM 444 NH2 ARG A 31 4.228 5.209 6.894 1.00 0.00 N ATOM 0 H ARG A 31 -0.657 4.277 2.869 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.164 1.503 3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.560 3.780 4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.252 2.172 5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.863 2.557 2.481 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.608 4.252 2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.578 2.383 4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.996 3.681 3.158 1.00 0.00 H new ATOM 0 HE ARG A 31 2.479 4.980 5.155 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.273 2.873 4.998 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.023 3.559 6.443 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.443 5.852 6.998 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.997 5.231 7.564 1.00 0.00 H new ATOM 458 N GLU A 32 -2.449 2.455 5.087 1.00 0.00 N ATOM 459 CA GLU A 32 -3.375 1.978 6.162 1.00 0.00 C ATOM 460 C GLU A 32 -3.977 0.604 5.819 1.00 0.00 C ATOM 461 O GLU A 32 -4.278 -0.179 6.699 1.00 0.00 O ATOM 462 CB GLU A 32 -4.502 3.006 6.351 1.00 0.00 C ATOM 463 CG GLU A 32 -5.421 3.032 5.116 1.00 0.00 C ATOM 464 CD GLU A 32 -6.332 4.262 5.169 1.00 0.00 C ATOM 465 OE1 GLU A 32 -6.776 4.600 6.255 1.00 0.00 O ATOM 466 OE2 GLU A 32 -6.572 4.845 4.125 1.00 0.00 O ATOM 0 H GLU A 32 -2.728 3.323 4.629 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.805 1.871 7.085 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.083 2.758 7.239 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.076 3.996 6.515 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.821 3.052 4.206 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.023 2.124 5.081 1.00 0.00 H new ATOM 473 N ASP A 33 -4.168 0.301 4.556 1.00 0.00 N ATOM 474 CA ASP A 33 -4.765 -1.022 4.171 1.00 0.00 C ATOM 475 C ASP A 33 -3.635 -2.030 3.941 1.00 0.00 C ATOM 476 O ASP A 33 -3.511 -2.989 4.677 1.00 0.00 O ATOM 477 CB ASP A 33 -5.570 -0.852 2.878 1.00 0.00 C ATOM 478 CG ASP A 33 -6.589 0.275 3.058 1.00 0.00 C ATOM 479 OD1 ASP A 33 -7.661 0.002 3.572 1.00 0.00 O ATOM 480 OD2 ASP A 33 -6.280 1.393 2.677 1.00 0.00 O ATOM 0 H ASP A 33 -3.936 0.913 3.773 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.421 -1.381 4.964 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.902 -0.624 2.048 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.080 -1.782 2.629 1.00 0.00 H new ATOM 485 N VAL A 34 -2.806 -1.820 2.923 1.00 0.00 N ATOM 486 CA VAL A 34 -1.665 -2.757 2.638 1.00 0.00 C ATOM 487 C VAL A 34 -1.031 -3.243 3.955 1.00 0.00 C ATOM 488 O VAL A 34 -0.499 -4.331 4.038 1.00 0.00 O ATOM 489 CB VAL A 34 -0.609 -2.015 1.803 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.402 -3.019 1.236 1.00 0.00 C ATOM 491 CG2 VAL A 34 -1.300 -1.272 0.652 1.00 0.00 C ATOM 0 H VAL A 34 -2.879 -1.032 2.279 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.037 -3.622 2.089 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.085 -1.299 2.435 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.149 -2.489 0.645 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.893 -3.543 2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.116 -3.740 0.604 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.553 -0.745 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.826 -1.988 0.021 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.013 -0.554 1.058 1.00 0.00 H new ATOM 501 N GLU A 35 -1.113 -2.439 4.990 1.00 0.00 N ATOM 502 CA GLU A 35 -0.551 -2.840 6.316 1.00 0.00 C ATOM 503 C GLU A 35 -1.597 -3.697 7.047 1.00 0.00 C ATOM 504 O GLU A 35 -1.277 -4.764 7.531 1.00 0.00 O ATOM 505 CB GLU A 35 -0.236 -1.585 7.140 1.00 0.00 C ATOM 506 CG GLU A 35 0.979 -0.866 6.540 1.00 0.00 C ATOM 507 CD GLU A 35 1.181 0.476 7.247 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.193 1.140 7.511 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.323 0.814 7.515 1.00 0.00 O ATOM 0 H GLU A 35 -1.548 -1.517 4.970 1.00 0.00 H new ATOM 0 HA GLU A 35 0.368 -3.411 6.180 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.098 -0.918 7.149 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.034 -1.859 8.176 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.870 -1.484 6.649 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.830 -0.707 5.472 1.00 0.00 H new ATOM 516 N LYS A 36 -2.856 -3.254 7.127 1.00 0.00 N ATOM 517 CA LYS A 36 -3.911 -4.080 7.817 1.00 0.00 C ATOM 518 C LYS A 36 -3.769 -5.546 7.385 1.00 0.00 C ATOM 519 O LYS A 36 -3.895 -6.459 8.178 1.00 0.00 O ATOM 520 CB LYS A 36 -5.298 -3.562 7.426 1.00 0.00 C ATOM 521 CG LYS A 36 -6.368 -4.293 8.239 1.00 0.00 C ATOM 522 CD LYS A 36 -7.739 -3.680 7.947 1.00 0.00 C ATOM 523 CE LYS A 36 -8.807 -4.398 8.774 1.00 0.00 C ATOM 524 NZ LYS A 36 -10.149 -3.834 8.452 1.00 0.00 N ATOM 0 H LYS A 36 -3.183 -2.366 6.746 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.788 -4.005 8.897 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.360 -2.489 7.606 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.468 -3.717 6.360 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.371 -5.353 7.986 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.144 -4.220 9.303 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.732 -2.617 8.187 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.968 -3.765 6.885 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.789 -5.467 8.561 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.598 -4.282 9.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.875 -4.322 9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.162 -2.819 8.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.348 -3.967 7.440 1.00 0.00 H new ATOM 538 N HIS A 37 -3.444 -5.762 6.139 1.00 0.00 N ATOM 539 CA HIS A 37 -3.213 -7.144 5.647 1.00 0.00 C ATOM 540 C HIS A 37 -1.933 -7.608 6.331 1.00 0.00 C ATOM 541 O HIS A 37 -1.963 -8.300 7.329 1.00 0.00 O ATOM 542 CB HIS A 37 -3.032 -7.098 4.123 1.00 0.00 C ATOM 543 CG HIS A 37 -2.618 -8.444 3.595 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.594 -9.579 4.389 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.210 -8.850 2.346 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.185 -10.604 3.618 1.00 0.00 C ATOM 547 NE2 HIS A 37 -1.937 -10.214 2.364 1.00 0.00 N ATOM 0 H HIS A 37 -3.328 -5.031 5.437 1.00 0.00 H new ATOM 0 HA HIS A 37 -4.040 -7.820 5.866 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.964 -6.788 3.651 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -2.280 -6.353 3.864 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.116 -8.208 1.483 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.071 -11.619 3.970 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.616 -10.792 1.587 1.00 0.00 H new ATOM 555 N LEU A 38 -0.805 -7.182 5.825 1.00 0.00 N ATOM 556 CA LEU A 38 0.505 -7.540 6.475 1.00 0.00 C ATOM 557 C LEU A 38 0.409 -7.270 8.005 1.00 0.00 C ATOM 558 O LEU A 38 0.051 -8.158 8.752 1.00 0.00 O ATOM 559 CB LEU A 38 1.624 -6.676 5.879 1.00 0.00 C ATOM 560 CG LEU A 38 1.697 -6.866 4.353 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.617 -5.789 3.759 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.245 -8.270 4.007 1.00 0.00 C ATOM 0 H LEU A 38 -0.728 -6.601 4.990 1.00 0.00 H new ATOM 0 HA LEU A 38 0.724 -8.593 6.299 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.445 -5.627 6.113 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.579 -6.945 6.331 1.00 0.00 H new ATOM 0 HG LEU A 38 0.696 -6.774 3.932 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.675 -5.916 2.678 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.216 -4.802 3.988 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.614 -5.884 4.189 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.290 -8.386 2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.245 -8.384 4.426 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.587 -9.031 4.427 1.00 0.00 H new ATOM 574 N ALA A 39 0.710 -6.056 8.489 1.00 0.00 N ATOM 575 CA ALA A 39 0.604 -5.776 9.957 1.00 0.00 C ATOM 576 C ALA A 39 -0.709 -6.338 10.520 1.00 0.00 C ATOM 577 O ALA A 39 -1.654 -6.579 9.794 1.00 0.00 O ATOM 578 CB ALA A 39 0.621 -4.259 10.163 1.00 0.00 C ATOM 0 H ALA A 39 1.020 -5.267 7.921 1.00 0.00 H new ATOM 0 HA ALA A 39 1.439 -6.249 10.474 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.545 -4.035 11.227 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.552 -3.849 9.772 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.222 -3.811 9.637 1.00 0.00 H new