USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=6 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= -1.81 K(o=-1.8,f=-3.4!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.0087) USER MOD Single : A 18 SER OG : rot -0:sc= -0.35 USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -0.114 (180deg=-0.801) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 83:sc= 0.423 USER MOD Single : A 36 LYS NZ :NH3+ -149:sc= 0.793 (180deg=-0.265!) USER MOD Single : A 37 HIS : no HD1:sc= -0.781 K(o=-0.78,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 7.869 5.756 0.394 1.00 0.00 N ATOM 46 CA ALA A 5 8.549 4.629 1.095 1.00 0.00 C ATOM 47 C ALA A 5 7.776 3.333 0.840 1.00 0.00 C ATOM 48 O ALA A 5 8.304 2.244 0.972 1.00 0.00 O ATOM 49 CB ALA A 5 8.588 4.914 2.598 1.00 0.00 C ATOM 0 HA ALA A 5 9.567 4.525 0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.085 4.091 3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.136 5.838 2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.571 5.016 2.976 1.00 0.00 H new ATOM 55 N ILE A 6 6.527 3.438 0.469 1.00 0.00 N ATOM 56 CA ILE A 6 5.729 2.210 0.201 1.00 0.00 C ATOM 57 C ILE A 6 6.256 1.551 -1.068 1.00 0.00 C ATOM 58 O ILE A 6 6.201 0.348 -1.218 1.00 0.00 O ATOM 59 CB ILE A 6 4.244 2.564 0.044 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.432 1.269 -0.102 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.033 3.454 -1.191 1.00 0.00 C ATOM 62 CD1 ILE A 6 1.940 1.597 -0.119 1.00 0.00 C ATOM 0 H ILE A 6 6.028 4.318 0.341 1.00 0.00 H new ATOM 0 HA ILE A 6 5.824 1.519 1.038 1.00 0.00 H new ATOM 0 HB ILE A 6 3.910 3.112 0.925 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.712 0.754 -1.021 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.656 0.593 0.723 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.975 3.696 -1.288 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.607 4.374 -1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.367 2.924 -2.083 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.366 0.676 -0.223 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.666 2.092 0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.722 2.257 -0.959 1.00 0.00 H new ATOM 74 N ARG A 7 6.797 2.324 -1.978 1.00 0.00 N ATOM 75 CA ARG A 7 7.358 1.724 -3.225 1.00 0.00 C ATOM 76 C ARG A 7 8.351 0.640 -2.801 1.00 0.00 C ATOM 77 O ARG A 7 8.502 -0.381 -3.440 1.00 0.00 O ATOM 78 CB ARG A 7 8.073 2.816 -4.039 1.00 0.00 C ATOM 79 CG ARG A 7 8.831 2.216 -5.240 1.00 0.00 C ATOM 80 CD ARG A 7 7.903 1.327 -6.090 1.00 0.00 C ATOM 81 NE ARG A 7 6.564 1.978 -6.228 1.00 0.00 N ATOM 82 CZ ARG A 7 5.713 1.558 -7.130 1.00 0.00 C ATOM 83 NH1 ARG A 7 6.027 0.566 -7.919 1.00 0.00 N ATOM 84 NH2 ARG A 7 4.547 2.134 -7.241 1.00 0.00 N ATOM 0 H ARG A 7 6.873 3.339 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 7 6.572 1.295 -3.846 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.343 3.544 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.772 3.352 -3.397 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.237 3.018 -5.856 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.677 1.629 -4.884 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.342 1.165 -7.075 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.795 0.348 -5.624 1.00 0.00 H new ATOM 0 HE ARG A 7 6.312 2.754 -5.616 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.938 0.115 -7.834 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.361 0.242 -8.620 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.301 2.909 -6.626 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.882 1.809 -7.943 1.00 0.00 H new ATOM 98 N ARG A 8 9.000 0.862 -1.690 1.00 0.00 N ATOM 99 CA ARG A 8 9.963 -0.148 -1.165 1.00 0.00 C ATOM 100 C ARG A 8 9.174 -1.348 -0.628 1.00 0.00 C ATOM 101 O ARG A 8 9.243 -2.430 -1.167 1.00 0.00 O ATOM 102 CB ARG A 8 10.790 0.470 -0.034 1.00 0.00 C ATOM 103 CG ARG A 8 11.874 -0.516 0.406 1.00 0.00 C ATOM 104 CD ARG A 8 12.790 0.154 1.432 1.00 0.00 C ATOM 105 NE ARG A 8 11.970 0.664 2.572 1.00 0.00 N ATOM 106 CZ ARG A 8 12.543 1.024 3.692 1.00 0.00 C ATOM 107 NH1 ARG A 8 13.840 0.941 3.823 1.00 0.00 N ATOM 108 NH2 ARG A 8 11.816 1.468 4.681 1.00 0.00 N ATOM 0 H ARG A 8 8.904 1.703 -1.121 1.00 0.00 H new ATOM 0 HA ARG A 8 10.634 -0.470 -1.961 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.246 1.401 -0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.145 0.717 0.809 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.417 -1.406 0.838 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.455 -0.843 -0.457 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.532 -0.558 1.793 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.336 0.975 0.967 1.00 0.00 H new ATOM 0 HE ARG A 8 10.957 0.732 2.477 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.409 0.595 3.051 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.283 1.223 4.697 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.803 1.534 4.580 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.261 1.749 5.555 1.00 0.00 H new ATOM 122 N LEU A 9 8.417 -1.164 0.428 1.00 0.00 N ATOM 123 CA LEU A 9 7.613 -2.293 1.002 1.00 0.00 C ATOM 124 C LEU A 9 6.829 -3.010 -0.115 1.00 0.00 C ATOM 125 O LEU A 9 6.811 -4.223 -0.186 1.00 0.00 O ATOM 126 CB LEU A 9 6.642 -1.711 2.079 1.00 0.00 C ATOM 127 CG LEU A 9 6.489 -2.681 3.286 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.645 -2.506 4.285 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.151 -2.437 4.011 1.00 0.00 C ATOM 0 H LEU A 9 8.320 -0.276 0.920 1.00 0.00 H new ATOM 0 HA LEU A 9 8.273 -3.026 1.466 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.017 -0.749 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.665 -1.528 1.631 1.00 0.00 H new ATOM 0 HG LEU A 9 6.510 -3.698 2.895 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.513 -3.196 5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.591 -2.716 3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.651 -1.482 4.659 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.062 -3.125 4.852 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.117 -1.411 4.376 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.326 -2.603 3.318 1.00 0.00 H new ATOM 141 N LEU A 10 6.187 -2.277 -0.986 1.00 0.00 N ATOM 142 CA LEU A 10 5.417 -2.931 -2.088 1.00 0.00 C ATOM 143 C LEU A 10 6.358 -3.869 -2.865 1.00 0.00 C ATOM 144 O LEU A 10 6.097 -5.046 -3.013 1.00 0.00 O ATOM 145 CB LEU A 10 4.846 -1.836 -3.023 1.00 0.00 C ATOM 146 CG LEU A 10 3.579 -2.329 -3.749 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.114 -1.259 -4.745 1.00 0.00 C ATOM 148 CD2 LEU A 10 3.863 -3.648 -4.491 1.00 0.00 C ATOM 0 H LEU A 10 6.162 -1.257 -0.983 1.00 0.00 H new ATOM 0 HA LEU A 10 4.590 -3.515 -1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.612 -0.944 -2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.600 -1.550 -3.756 1.00 0.00 H new ATOM 0 HG LEU A 10 2.795 -2.508 -3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.218 -1.606 -5.260 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.891 -0.336 -4.210 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.902 -1.074 -5.474 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.958 -3.982 -4.998 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.653 -3.490 -5.225 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.179 -4.407 -3.776 1.00 0.00 H new ATOM 160 N ALA A 11 7.453 -3.350 -3.350 1.00 0.00 N ATOM 161 CA ALA A 11 8.412 -4.203 -4.109 1.00 0.00 C ATOM 162 C ALA A 11 9.103 -5.180 -3.156 1.00 0.00 C ATOM 163 O ALA A 11 9.551 -6.236 -3.558 1.00 0.00 O ATOM 164 CB ALA A 11 9.461 -3.317 -4.783 1.00 0.00 C ATOM 0 H ALA A 11 7.725 -2.372 -3.254 1.00 0.00 H new ATOM 0 HA ALA A 11 7.869 -4.766 -4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.162 -3.941 -5.338 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.969 -2.627 -5.468 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.001 -2.751 -4.024 1.00 0.00 H new ATOM 170 N GLU A 12 9.188 -4.845 -1.895 1.00 0.00 N ATOM 171 CA GLU A 12 9.844 -5.771 -0.930 1.00 0.00 C ATOM 172 C GLU A 12 9.068 -7.098 -0.936 1.00 0.00 C ATOM 173 O GLU A 12 9.552 -8.111 -1.400 1.00 0.00 O ATOM 174 CB GLU A 12 9.808 -5.165 0.481 1.00 0.00 C ATOM 175 CG GLU A 12 10.739 -5.954 1.409 1.00 0.00 C ATOM 176 CD GLU A 12 10.687 -5.353 2.815 1.00 0.00 C ATOM 177 OE1 GLU A 12 9.828 -5.760 3.581 1.00 0.00 O ATOM 178 OE2 GLU A 12 11.507 -4.497 3.102 1.00 0.00 O ATOM 0 H GLU A 12 8.834 -3.976 -1.495 1.00 0.00 H new ATOM 0 HA GLU A 12 10.883 -5.935 -1.216 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.115 -4.120 0.446 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.790 -5.185 0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.438 -7.001 1.438 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.760 -5.926 1.027 1.00 0.00 H new ATOM 185 N HIS A 13 7.856 -7.092 -0.419 1.00 0.00 N ATOM 186 CA HIS A 13 7.043 -8.337 -0.390 1.00 0.00 C ATOM 187 C HIS A 13 6.752 -8.836 -1.821 1.00 0.00 C ATOM 188 O HIS A 13 6.781 -10.022 -2.070 1.00 0.00 O ATOM 189 CB HIS A 13 5.743 -8.028 0.339 1.00 0.00 C ATOM 190 CG HIS A 13 6.070 -7.365 1.650 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.770 -8.013 2.658 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.815 -6.105 2.129 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.908 -7.142 3.678 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.340 -5.976 3.408 1.00 0.00 N ATOM 0 H HIS A 13 7.402 -6.272 -0.017 1.00 0.00 H new ATOM 0 HA HIS A 13 7.589 -9.127 0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.115 -7.376 -0.268 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.179 -8.945 0.510 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.116 -8.972 2.632 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.286 -5.331 1.593 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.419 -7.367 4.602 1.00 0.00 H new ATOM 202 N ASN A 14 6.488 -7.939 -2.755 1.00 0.00 N ATOM 203 CA ASN A 14 6.213 -8.324 -4.187 1.00 0.00 C ATOM 204 C ASN A 14 4.741 -8.746 -4.392 1.00 0.00 C ATOM 205 O ASN A 14 4.444 -9.909 -4.582 1.00 0.00 O ATOM 206 CB ASN A 14 7.167 -9.461 -4.646 1.00 0.00 C ATOM 207 CG ASN A 14 7.343 -9.427 -6.170 1.00 0.00 C ATOM 208 OD1 ASN A 14 7.922 -8.504 -6.707 1.00 0.00 O ATOM 209 ND2 ASN A 14 6.864 -10.404 -6.892 1.00 0.00 N ATOM 0 H ASN A 14 6.451 -6.935 -2.579 1.00 0.00 H new ATOM 0 HA ASN A 14 6.397 -7.442 -4.800 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.136 -9.351 -4.159 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.765 -10.427 -4.341 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.976 -10.392 -7.906 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.378 -11.180 -6.442 1.00 0.00 H new ATOM 216 N LEU A 15 3.822 -7.796 -4.395 1.00 0.00 N ATOM 217 CA LEU A 15 2.365 -8.108 -4.634 1.00 0.00 C ATOM 218 C LEU A 15 1.838 -7.143 -5.704 1.00 0.00 C ATOM 219 O LEU A 15 2.325 -6.042 -5.854 1.00 0.00 O ATOM 220 CB LEU A 15 1.553 -7.908 -3.334 1.00 0.00 C ATOM 221 CG LEU A 15 1.731 -9.120 -2.374 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.414 -8.695 -0.934 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.778 -10.270 -2.758 1.00 0.00 C ATOM 0 H LEU A 15 4.022 -6.808 -4.240 1.00 0.00 H new ATOM 0 HA LEU A 15 2.261 -9.144 -4.958 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.877 -6.994 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.498 -7.783 -3.576 1.00 0.00 H new ATOM 0 HG LEU A 15 2.763 -9.461 -2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.540 -9.548 -0.267 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.091 -7.895 -0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.385 -8.340 -0.878 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.921 -11.105 -2.073 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.254 -9.923 -2.697 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.992 -10.595 -3.776 1.00 0.00 H new ATOM 235 N ASP A 16 0.838 -7.549 -6.439 1.00 0.00 N ATOM 236 CA ASP A 16 0.263 -6.659 -7.493 1.00 0.00 C ATOM 237 C ASP A 16 -0.744 -5.704 -6.847 1.00 0.00 C ATOM 238 O ASP A 16 -1.751 -6.125 -6.312 1.00 0.00 O ATOM 239 CB ASP A 16 -0.450 -7.515 -8.545 1.00 0.00 C ATOM 240 CG ASP A 16 -1.466 -8.429 -7.857 1.00 0.00 C ATOM 241 OD1 ASP A 16 -1.114 -9.024 -6.852 1.00 0.00 O ATOM 242 OD2 ASP A 16 -2.580 -8.520 -8.347 1.00 0.00 O ATOM 0 H ASP A 16 0.392 -8.462 -6.356 1.00 0.00 H new ATOM 0 HA ASP A 16 1.060 -6.087 -7.968 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.953 -6.875 -9.270 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.276 -8.112 -9.097 1.00 0.00 H new ATOM 247 N ALA A 17 -0.475 -4.422 -6.881 1.00 0.00 N ATOM 248 CA ALA A 17 -1.410 -3.427 -6.260 1.00 0.00 C ATOM 249 C ALA A 17 -2.870 -3.728 -6.641 1.00 0.00 C ATOM 250 O ALA A 17 -3.792 -3.241 -6.017 1.00 0.00 O ATOM 251 CB ALA A 17 -1.042 -2.021 -6.742 1.00 0.00 C ATOM 0 H ALA A 17 0.356 -4.018 -7.314 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.315 -3.493 -5.176 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.719 -1.294 -6.293 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.017 -1.792 -6.449 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.127 -1.975 -7.828 1.00 0.00 H new ATOM 257 N SER A 18 -3.090 -4.525 -7.656 1.00 0.00 N ATOM 258 CA SER A 18 -4.488 -4.852 -8.065 1.00 0.00 C ATOM 259 C SER A 18 -5.100 -5.840 -7.067 1.00 0.00 C ATOM 260 O SER A 18 -6.302 -5.915 -6.914 1.00 0.00 O ATOM 261 CB SER A 18 -4.475 -5.483 -9.458 1.00 0.00 C ATOM 262 OG SER A 18 -3.639 -6.632 -9.446 1.00 0.00 O ATOM 0 H SER A 18 -2.361 -4.963 -8.219 1.00 0.00 H new ATOM 0 HA SER A 18 -5.082 -3.938 -8.081 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.487 -5.759 -9.754 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.113 -4.763 -10.192 1.00 0.00 H new ATOM 0 HG SER A 18 -3.260 -6.751 -8.550 1.00 0.00 H new ATOM 268 N ALA A 19 -4.283 -6.605 -6.389 1.00 0.00 N ATOM 269 CA ALA A 19 -4.827 -7.590 -5.407 1.00 0.00 C ATOM 270 C ALA A 19 -5.388 -6.849 -4.198 1.00 0.00 C ATOM 271 O ALA A 19 -5.841 -7.447 -3.241 1.00 0.00 O ATOM 272 CB ALA A 19 -3.714 -8.539 -4.958 1.00 0.00 C ATOM 0 H ALA A 19 -3.267 -6.590 -6.473 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.623 -8.167 -5.878 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.114 -9.256 -4.242 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.319 -9.072 -5.823 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.914 -7.966 -4.489 1.00 0.00 H new ATOM 278 N ILE A 20 -5.367 -5.547 -4.248 1.00 0.00 N ATOM 279 CA ILE A 20 -5.904 -4.702 -3.124 1.00 0.00 C ATOM 280 C ILE A 20 -6.703 -3.546 -3.744 1.00 0.00 C ATOM 281 O ILE A 20 -6.552 -3.238 -4.910 1.00 0.00 O ATOM 282 CB ILE A 20 -4.735 -4.128 -2.274 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.948 -5.277 -1.531 1.00 0.00 C ATOM 284 CG2 ILE A 20 -5.300 -3.129 -1.240 1.00 0.00 C ATOM 285 CD1 ILE A 20 -2.428 -5.061 -1.630 1.00 0.00 C ATOM 0 H ILE A 20 -4.994 -5.014 -5.034 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.537 -5.305 -2.474 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.039 -3.621 -2.942 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.247 -5.308 -0.483 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.210 -6.242 -1.966 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.484 -2.724 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.807 -2.316 -1.759 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.008 -3.641 -0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.911 -5.867 -1.109 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.129 -5.055 -2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.166 -4.107 -1.173 1.00 0.00 H new ATOM 297 N LYS A 21 -7.541 -2.897 -2.966 1.00 0.00 N ATOM 298 CA LYS A 21 -8.349 -1.746 -3.487 1.00 0.00 C ATOM 299 C LYS A 21 -7.690 -0.443 -3.031 1.00 0.00 C ATOM 300 O LYS A 21 -6.481 -0.329 -2.988 1.00 0.00 O ATOM 301 CB LYS A 21 -9.768 -1.836 -2.916 1.00 0.00 C ATOM 302 CG LYS A 21 -10.371 -3.200 -3.259 1.00 0.00 C ATOM 303 CD LYS A 21 -11.834 -3.241 -2.811 1.00 0.00 C ATOM 304 CE LYS A 21 -12.461 -4.569 -3.234 1.00 0.00 C ATOM 305 NZ LYS A 21 -12.402 -4.697 -4.719 1.00 0.00 N ATOM 0 H LYS A 21 -7.700 -3.119 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.395 -1.773 -4.576 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.746 -1.698 -1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.388 -1.039 -3.327 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.303 -3.379 -4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.807 -3.992 -2.767 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.897 -3.125 -1.729 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.384 -2.410 -3.253 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.932 -5.399 -2.766 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.496 -4.619 -2.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.136 -5.361 -5.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.563 -3.766 -5.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.466 -5.053 -5.000 1.00 0.00 H new ATOM 319 N GLY A 22 -8.474 0.539 -2.677 1.00 0.00 N ATOM 320 CA GLY A 22 -7.898 1.835 -2.207 1.00 0.00 C ATOM 321 C GLY A 22 -8.940 2.590 -1.417 1.00 0.00 C ATOM 322 O GLY A 22 -9.817 3.236 -1.955 1.00 0.00 O ATOM 0 H GLY A 22 -9.493 0.501 -2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.019 1.652 -1.589 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.570 2.430 -3.059 1.00 0.00 H new ATOM 326 N THR A 23 -8.858 2.481 -0.128 1.00 0.00 N ATOM 327 CA THR A 23 -9.838 3.147 0.755 1.00 0.00 C ATOM 328 C THR A 23 -9.519 4.647 0.913 1.00 0.00 C ATOM 329 O THR A 23 -10.080 5.316 1.758 1.00 0.00 O ATOM 330 CB THR A 23 -9.802 2.409 2.104 1.00 0.00 C ATOM 331 OG1 THR A 23 -11.050 2.562 2.763 1.00 0.00 O ATOM 332 CG2 THR A 23 -8.673 2.933 3.009 1.00 0.00 C ATOM 0 H THR A 23 -8.138 1.947 0.359 1.00 0.00 H new ATOM 0 HA THR A 23 -10.839 3.099 0.327 1.00 0.00 H new ATOM 0 HB THR A 23 -9.610 1.355 1.905 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.027 2.090 3.622 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.680 2.387 3.952 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.713 2.789 2.513 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.825 3.995 3.203 1.00 0.00 H new ATOM 340 N GLY A 24 -8.629 5.187 0.111 1.00 0.00 N ATOM 341 CA GLY A 24 -8.293 6.638 0.229 1.00 0.00 C ATOM 342 C GLY A 24 -9.283 7.456 -0.621 1.00 0.00 C ATOM 343 O GLY A 24 -8.931 8.485 -1.151 1.00 0.00 O ATOM 0 H GLY A 24 -8.123 4.684 -0.618 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.344 6.952 1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.272 6.816 -0.108 1.00 0.00 H new ATOM 347 N VAL A 25 -10.496 6.957 -0.773 1.00 0.00 N ATOM 348 CA VAL A 25 -11.559 7.617 -1.626 1.00 0.00 C ATOM 349 C VAL A 25 -11.002 7.908 -3.034 1.00 0.00 C ATOM 350 O VAL A 25 -9.815 8.071 -3.219 1.00 0.00 O ATOM 351 CB VAL A 25 -12.162 8.902 -0.987 1.00 0.00 C ATOM 352 CG1 VAL A 25 -12.790 8.568 0.375 1.00 0.00 C ATOM 353 CG2 VAL A 25 -11.122 10.029 -0.808 1.00 0.00 C ATOM 0 H VAL A 25 -10.805 6.093 -0.328 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.385 6.910 -1.700 1.00 0.00 H new ATOM 0 HB VAL A 25 -12.923 9.267 -1.677 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -13.209 9.473 0.814 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -13.581 7.830 0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -12.026 8.163 1.039 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.601 10.898 -0.358 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.318 9.682 -0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.712 10.303 -1.780 1.00 0.00 H new ATOM 363 N GLY A 26 -11.839 7.939 -4.047 1.00 0.00 N ATOM 364 CA GLY A 26 -11.310 8.186 -5.418 1.00 0.00 C ATOM 365 C GLY A 26 -10.341 7.054 -5.779 1.00 0.00 C ATOM 366 O GLY A 26 -9.735 7.054 -6.832 1.00 0.00 O ATOM 0 H GLY A 26 -12.848 7.806 -3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.128 8.228 -6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.800 9.148 -5.459 1.00 0.00 H new ATOM 370 N GLY A 27 -10.197 6.081 -4.908 1.00 0.00 N ATOM 371 CA GLY A 27 -9.278 4.939 -5.187 1.00 0.00 C ATOM 372 C GLY A 27 -7.828 5.349 -4.922 1.00 0.00 C ATOM 373 O GLY A 27 -6.906 4.782 -5.475 1.00 0.00 O ATOM 0 H GLY A 27 -10.681 6.033 -4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.543 4.088 -4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.389 4.618 -6.223 1.00 0.00 H new ATOM 377 N ARG A 28 -7.608 6.318 -4.070 1.00 0.00 N ATOM 378 CA ARG A 28 -6.208 6.738 -3.767 1.00 0.00 C ATOM 379 C ARG A 28 -5.576 5.691 -2.850 1.00 0.00 C ATOM 380 O ARG A 28 -5.866 5.625 -1.674 1.00 0.00 O ATOM 381 CB ARG A 28 -6.219 8.102 -3.070 1.00 0.00 C ATOM 382 CG ARG A 28 -4.780 8.584 -2.867 1.00 0.00 C ATOM 383 CD ARG A 28 -4.792 10.006 -2.302 1.00 0.00 C ATOM 384 NE ARG A 28 -3.386 10.467 -2.091 1.00 0.00 N ATOM 385 CZ ARG A 28 -3.128 11.732 -1.880 1.00 0.00 C ATOM 386 NH1 ARG A 28 -4.099 12.605 -1.850 1.00 0.00 N ATOM 387 NH2 ARG A 28 -1.895 12.123 -1.700 1.00 0.00 N ATOM 0 H ARG A 28 -8.334 6.834 -3.573 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.633 6.820 -4.689 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.774 8.824 -3.669 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.728 8.027 -2.109 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.254 7.915 -2.186 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.241 8.562 -3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.308 10.678 -2.988 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.340 10.030 -1.360 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.623 9.791 -2.112 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.062 12.301 -1.991 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.894 13.590 -1.685 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.136 11.443 -1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.691 13.109 -1.535 1.00 0.00 H new ATOM 401 N LEU A 29 -4.723 4.861 -3.382 1.00 0.00 N ATOM 402 CA LEU A 29 -4.080 3.804 -2.547 1.00 0.00 C ATOM 403 C LEU A 29 -3.413 4.450 -1.324 1.00 0.00 C ATOM 404 O LEU A 29 -2.736 5.453 -1.429 1.00 0.00 O ATOM 405 CB LEU A 29 -3.054 3.055 -3.421 1.00 0.00 C ATOM 406 CG LEU A 29 -2.142 2.126 -2.591 1.00 0.00 C ATOM 407 CD1 LEU A 29 -2.984 1.092 -1.828 1.00 0.00 C ATOM 408 CD2 LEU A 29 -1.186 1.400 -3.546 1.00 0.00 C ATOM 0 H LEU A 29 -4.441 4.868 -4.362 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.820 3.092 -2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.581 2.466 -4.172 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.440 3.779 -3.957 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.581 2.719 -1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.327 0.444 -1.248 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.672 1.607 -1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.552 0.490 -2.538 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.534 0.739 -2.975 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.762 0.813 -4.261 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.581 2.132 -4.082 1.00 0.00 H new ATOM 420 N THR A 30 -3.614 3.867 -0.165 1.00 0.00 N ATOM 421 CA THR A 30 -3.023 4.397 1.106 1.00 0.00 C ATOM 422 C THR A 30 -2.276 3.251 1.803 1.00 0.00 C ATOM 423 O THR A 30 -2.720 2.120 1.814 1.00 0.00 O ATOM 424 CB THR A 30 -4.167 4.925 1.993 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.285 4.059 1.871 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.578 6.327 1.530 1.00 0.00 C ATOM 0 H THR A 30 -4.177 3.025 -0.045 1.00 0.00 H new ATOM 0 HA THR A 30 -2.324 5.211 0.911 1.00 0.00 H new ATOM 0 HB THR A 30 -3.830 4.966 3.029 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.170 3.290 2.468 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.387 6.696 2.160 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.724 7.000 1.605 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.916 6.284 0.495 1.00 0.00 H new ATOM 434 N ARG A 31 -1.127 3.534 2.355 1.00 0.00 N ATOM 435 CA ARG A 31 -0.321 2.467 3.021 1.00 0.00 C ATOM 436 C ARG A 31 -1.096 1.835 4.191 1.00 0.00 C ATOM 437 O ARG A 31 -0.755 0.772 4.672 1.00 0.00 O ATOM 438 CB ARG A 31 0.982 3.087 3.545 1.00 0.00 C ATOM 439 CG ARG A 31 1.866 1.998 4.173 1.00 0.00 C ATOM 440 CD ARG A 31 3.277 2.545 4.416 1.00 0.00 C ATOM 441 NE ARG A 31 3.211 3.678 5.387 1.00 0.00 N ATOM 442 CZ ARG A 31 4.299 4.127 5.958 1.00 0.00 C ATOM 443 NH1 ARG A 31 5.456 3.587 5.683 1.00 0.00 N ATOM 444 NH2 ARG A 31 4.228 5.118 6.804 1.00 0.00 N ATOM 0 H ARG A 31 -0.708 4.464 2.374 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.106 1.683 2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.516 3.575 2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.757 3.856 4.284 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.430 1.662 5.114 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.912 1.130 3.515 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.922 1.757 4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.715 2.882 3.476 1.00 0.00 H new ATOM 0 HE ARG A 31 2.311 4.105 5.607 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.513 2.813 5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.302 3.939 6.130 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.325 5.541 7.019 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.075 5.469 7.250 1.00 0.00 H new ATOM 458 N GLU A 32 -2.117 2.490 4.666 1.00 0.00 N ATOM 459 CA GLU A 32 -2.896 1.955 5.826 1.00 0.00 C ATOM 460 C GLU A 32 -3.597 0.626 5.488 1.00 0.00 C ATOM 461 O GLU A 32 -3.851 -0.177 6.366 1.00 0.00 O ATOM 462 CB GLU A 32 -3.947 3.003 6.235 1.00 0.00 C ATOM 463 CG GLU A 32 -4.646 2.602 7.555 1.00 0.00 C ATOM 464 CD GLU A 32 -5.710 1.528 7.293 1.00 0.00 C ATOM 465 OE1 GLU A 32 -6.596 1.783 6.493 1.00 0.00 O ATOM 466 OE2 GLU A 32 -5.618 0.473 7.896 1.00 0.00 O ATOM 0 H GLU A 32 -2.451 3.381 4.300 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.203 1.758 6.644 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.469 3.975 6.353 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.689 3.107 5.443 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.909 2.227 8.265 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.109 3.478 8.009 1.00 0.00 H new ATOM 473 N ASP A 33 -3.924 0.373 4.244 1.00 0.00 N ATOM 474 CA ASP A 33 -4.623 -0.911 3.901 1.00 0.00 C ATOM 475 C ASP A 33 -3.581 -2.008 3.686 1.00 0.00 C ATOM 476 O ASP A 33 -3.541 -2.974 4.423 1.00 0.00 O ATOM 477 CB ASP A 33 -5.438 -0.721 2.615 1.00 0.00 C ATOM 478 CG ASP A 33 -6.416 0.440 2.798 1.00 0.00 C ATOM 479 OD1 ASP A 33 -5.963 1.525 3.121 1.00 0.00 O ATOM 480 OD2 ASP A 33 -7.602 0.224 2.613 1.00 0.00 O ATOM 0 H ASP A 33 -3.740 0.993 3.455 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.291 -1.194 4.715 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.772 -0.520 1.776 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.982 -1.635 2.378 1.00 0.00 H new ATOM 485 N VAL A 34 -2.737 -1.875 2.677 1.00 0.00 N ATOM 486 CA VAL A 34 -1.692 -2.913 2.415 1.00 0.00 C ATOM 487 C VAL A 34 -1.037 -3.359 3.738 1.00 0.00 C ATOM 488 O VAL A 34 -0.513 -4.451 3.846 1.00 0.00 O ATOM 489 CB VAL A 34 -0.637 -2.329 1.458 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.173 -3.469 0.827 1.00 0.00 C ATOM 491 CG2 VAL A 34 -1.347 -1.523 0.353 1.00 0.00 C ATOM 0 H VAL A 34 -2.733 -1.089 2.027 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.151 -3.788 1.956 1.00 0.00 H new ATOM 0 HB VAL A 34 0.037 -1.675 2.011 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.919 -3.054 0.150 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.672 -4.038 1.611 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.496 -4.126 0.271 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.605 -1.107 -0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.020 -2.178 -0.200 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.920 -0.713 0.804 1.00 0.00 H new ATOM 501 N GLU A 35 -1.092 -2.527 4.757 1.00 0.00 N ATOM 502 CA GLU A 35 -0.506 -2.908 6.078 1.00 0.00 C ATOM 503 C GLU A 35 -1.521 -3.794 6.832 1.00 0.00 C ATOM 504 O GLU A 35 -1.154 -4.840 7.330 1.00 0.00 O ATOM 505 CB GLU A 35 -0.207 -1.637 6.902 1.00 0.00 C ATOM 506 CG GLU A 35 1.111 -0.995 6.439 1.00 0.00 C ATOM 507 CD GLU A 35 1.425 0.210 7.327 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.508 0.957 7.626 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.578 0.367 7.692 1.00 0.00 O ATOM 0 H GLU A 35 -1.519 -1.601 4.726 1.00 0.00 H new ATOM 0 HA GLU A 35 0.424 -3.456 5.928 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.024 -0.924 6.792 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.144 -1.889 7.961 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.922 -1.722 6.493 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.031 -0.683 5.398 1.00 0.00 H new ATOM 516 N LYS A 36 -2.797 -3.400 6.927 1.00 0.00 N ATOM 517 CA LYS A 36 -3.803 -4.259 7.656 1.00 0.00 C ATOM 518 C LYS A 36 -3.605 -5.733 7.261 1.00 0.00 C ATOM 519 O LYS A 36 -3.711 -6.630 8.075 1.00 0.00 O ATOM 520 CB LYS A 36 -5.228 -3.804 7.283 1.00 0.00 C ATOM 521 CG LYS A 36 -5.559 -2.438 7.944 1.00 0.00 C ATOM 522 CD LYS A 36 -6.080 -2.635 9.380 1.00 0.00 C ATOM 523 CE LYS A 36 -6.464 -1.277 9.974 1.00 0.00 C ATOM 524 NZ LYS A 36 -5.236 -0.454 10.166 1.00 0.00 N ATOM 0 H LYS A 36 -3.169 -2.535 6.535 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.661 -4.156 8.732 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.317 -3.720 6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.951 -4.554 7.605 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.667 -1.811 7.959 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.307 -1.914 7.350 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.944 -3.300 9.377 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.315 -3.109 9.994 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.160 -0.762 9.312 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.974 -1.416 10.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.364 0.176 10.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.422 -1.079 10.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.064 0.116 9.314 1.00 0.00 H new ATOM 538 N HIS A 37 -3.271 -5.969 6.025 1.00 0.00 N ATOM 539 CA HIS A 37 -3.004 -7.354 5.563 1.00 0.00 C ATOM 540 C HIS A 37 -1.714 -7.802 6.245 1.00 0.00 C ATOM 541 O HIS A 37 -1.717 -8.656 7.109 1.00 0.00 O ATOM 542 CB HIS A 37 -2.825 -7.348 4.038 1.00 0.00 C ATOM 543 CG HIS A 37 -2.468 -8.725 3.550 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.501 -9.837 4.376 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.066 -9.184 2.317 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.130 -10.901 3.638 1.00 0.00 C ATOM 547 NE2 HIS A 37 -1.855 -10.558 2.376 1.00 0.00 N ATOM 0 H HIS A 37 -3.171 -5.251 5.308 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.824 -8.029 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.744 -7.011 3.558 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -2.043 -6.642 3.759 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -1.934 -8.571 1.437 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.063 -11.909 4.020 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.555 -11.172 1.619 1.00 0.00 H new ATOM 555 N LEU A 38 -0.614 -7.198 5.887 1.00 0.00 N ATOM 556 CA LEU A 38 0.679 -7.556 6.546 1.00 0.00 C ATOM 557 C LEU A 38 0.584 -7.154 8.041 1.00 0.00 C ATOM 558 O LEU A 38 -0.133 -7.787 8.790 1.00 0.00 O ATOM 559 CB LEU A 38 1.832 -6.792 5.882 1.00 0.00 C ATOM 560 CG LEU A 38 1.902 -7.113 4.375 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.832 -6.103 3.690 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.435 -8.547 4.148 1.00 0.00 C ATOM 0 H LEU A 38 -0.552 -6.475 5.170 1.00 0.00 H new ATOM 0 HA LEU A 38 0.867 -8.625 6.449 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.694 -5.720 6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.775 -7.059 6.360 1.00 0.00 H new ATOM 0 HG LEU A 38 0.900 -7.046 3.950 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.887 -6.324 2.624 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.443 -5.095 3.833 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.829 -6.172 4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.477 -8.755 3.079 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.434 -8.636 4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.770 -9.263 4.631 1.00 0.00 H new ATOM 574 N ALA A 39 1.275 -6.104 8.501 1.00 0.00 N ATOM 575 CA ALA A 39 1.157 -5.716 9.941 1.00 0.00 C ATOM 576 C ALA A 39 1.366 -6.942 10.839 1.00 0.00 C ATOM 577 O ALA A 39 1.993 -7.908 10.450 1.00 0.00 O ATOM 578 CB ALA A 39 -0.235 -5.124 10.190 1.00 0.00 C ATOM 0 H ALA A 39 1.898 -5.522 7.941 1.00 0.00 H new ATOM 0 HA ALA A 39 1.921 -4.975 10.178 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.327 -4.839 11.238 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.374 -4.244 9.561 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.995 -5.867 9.948 1.00 0.00 H new