USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 244 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 9 SER OG : rot 170:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.49 X(o=-1.5,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0854 K(o=-0.085,f=-2.1!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.3 X(o=-0.3,f=-0.3) USER MOD Single : A 25 SER OG : rot 180:sc= 0.138 USER MOD Single : A 26 SER OG : rot 180:sc= -0.657 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.0361 X(o=-0.036,f=-0.17) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 162:sc= -0.107 (180deg=-0.55) USER MOD Single : A 34 LYS NZ :NH3+ 153:sc= -0.312 (180deg=-1.32) USER MOD ----------------------------------------------------------------- ATOM 22 N ASP A 3 2.543 -5.768 -0.483 1.00 63.31 N ATOM 23 CA ASP A 3 1.890 -6.829 0.275 1.00 55.13 C ATOM 24 C ASP A 3 2.333 -8.202 -0.219 1.00 24.40 C ATOM 25 O ASP A 3 2.030 -8.597 -1.345 1.00 75.31 O ATOM 26 CB ASP A 3 0.369 -6.701 0.165 1.00 4.42 C ATOM 27 CG ASP A 3 -0.353 -7.379 1.312 1.00 31.42 C ATOM 28 OD1 ASP A 3 -0.164 -6.949 2.469 1.00 34.31 O ATOM 29 OD2 ASP A 3 -1.107 -8.341 1.053 1.00 25.41 O ATOM 0 HA ASP A 3 2.182 -6.727 1.320 1.00 55.13 H new ATOM 0 HB2 ASP A 3 0.097 -5.646 0.141 1.00 4.42 H new ATOM 0 HB3 ASP A 3 0.038 -7.137 -0.778 1.00 4.42 H new ATOM 34 N CYS A 4 3.055 -8.926 0.630 1.00 10.04 N ATOM 35 CA CYS A 4 3.543 -10.255 0.281 1.00 12.32 C ATOM 36 C CYS A 4 3.921 -11.042 1.533 1.00 52.32 C ATOM 37 O CYS A 4 3.843 -10.528 2.650 1.00 65.03 O ATOM 38 CB CYS A 4 4.751 -10.149 -0.652 1.00 15.50 C ATOM 39 SG CYS A 4 5.994 -8.928 -0.122 1.00 44.42 S ATOM 0 H CYS A 4 3.315 -8.614 1.566 1.00 10.04 H new ATOM 0 HA CYS A 4 2.741 -10.786 -0.232 1.00 12.32 H new ATOM 0 HB2 CYS A 4 5.226 -11.127 -0.726 1.00 15.50 H new ATOM 0 HB3 CYS A 4 4.403 -9.887 -1.651 1.00 15.50 H new ATOM 44 N LEU A 5 4.330 -12.291 1.338 1.00 12.53 N ATOM 45 CA LEU A 5 4.721 -13.150 2.451 1.00 53.43 C ATOM 46 C LEU A 5 6.204 -13.497 2.375 1.00 31.31 C ATOM 47 O LEU A 5 6.832 -13.358 1.326 1.00 31.14 O ATOM 48 CB LEU A 5 3.884 -14.430 2.450 1.00 22.31 C ATOM 49 CG LEU A 5 2.369 -14.242 2.367 1.00 60.30 C ATOM 50 CD1 LEU A 5 1.700 -15.512 1.863 1.00 24.15 C ATOM 51 CD2 LEU A 5 1.806 -13.843 3.723 1.00 10.40 C ATOM 0 H LEU A 5 4.400 -12.731 0.421 1.00 12.53 H new ATOM 0 HA LEU A 5 4.542 -12.607 3.379 1.00 53.43 H new ATOM 0 HB2 LEU A 5 4.200 -15.046 1.608 1.00 22.31 H new ATOM 0 HB3 LEU A 5 4.111 -14.989 3.357 1.00 22.31 H new ATOM 0 HG LEU A 5 2.160 -13.440 1.659 1.00 60.30 H new ATOM 0 HD11 LEU A 5 0.622 -15.359 1.811 1.00 24.15 H new ATOM 0 HD12 LEU A 5 2.081 -15.755 0.871 1.00 24.15 H new ATOM 0 HD13 LEU A 5 1.917 -16.333 2.546 1.00 24.15 H new ATOM 0 HD21 LEU A 5 0.727 -13.714 3.645 1.00 10.40 H new ATOM 0 HD22 LEU A 5 2.026 -14.623 4.452 1.00 10.40 H new ATOM 0 HD23 LEU A 5 2.261 -12.906 4.045 1.00 10.40 H new ATOM 63 N GLY A 6 6.758 -13.953 3.495 1.00 53.11 N ATOM 64 CA GLY A 6 8.162 -14.316 3.533 1.00 3.34 C ATOM 65 C GLY A 6 8.405 -15.742 3.082 1.00 63.13 C ATOM 66 O GLY A 6 7.706 -16.251 2.205 1.00 23.02 O ATOM 0 H GLY A 6 6.259 -14.077 4.376 1.00 53.11 H new ATOM 0 HA2 GLY A 6 8.727 -13.636 2.896 1.00 3.34 H new ATOM 0 HA3 GLY A 6 8.539 -14.190 4.548 1.00 3.34 H new ATOM 70 N PHE A 7 9.400 -16.389 3.680 1.00 60.22 N ATOM 71 CA PHE A 7 9.735 -17.765 3.332 1.00 65.11 C ATOM 72 C PHE A 7 9.006 -18.749 4.241 1.00 32.44 C ATOM 73 O PHE A 7 8.688 -18.433 5.388 1.00 51.13 O ATOM 74 CB PHE A 7 11.246 -17.985 3.432 1.00 44.14 C ATOM 75 CG PHE A 7 11.824 -18.723 2.257 1.00 14.55 C ATOM 76 CD1 PHE A 7 11.543 -20.065 2.060 1.00 43.11 C ATOM 77 CD2 PHE A 7 12.647 -18.074 1.352 1.00 41.54 C ATOM 78 CE1 PHE A 7 12.073 -20.747 0.980 1.00 14.32 C ATOM 79 CE2 PHE A 7 13.179 -18.750 0.270 1.00 11.10 C ATOM 80 CZ PHE A 7 12.892 -20.088 0.085 1.00 63.33 C ATOM 0 H PHE A 7 9.988 -15.983 4.408 1.00 60.22 H new ATOM 0 HA PHE A 7 9.416 -17.941 2.305 1.00 65.11 H new ATOM 0 HB2 PHE A 7 11.741 -17.018 3.522 1.00 44.14 H new ATOM 0 HB3 PHE A 7 11.465 -18.541 4.344 1.00 44.14 H new ATOM 0 HD1 PHE A 7 10.903 -20.585 2.758 1.00 43.11 H new ATOM 0 HD2 PHE A 7 12.876 -17.028 1.493 1.00 41.54 H new ATOM 0 HE1 PHE A 7 11.847 -21.793 0.837 1.00 14.32 H new ATOM 0 HE2 PHE A 7 13.818 -18.232 -0.430 1.00 11.10 H new ATOM 0 HZ PHE A 7 13.308 -20.618 -0.759 1.00 63.33 H new ATOM 90 N TRP A 8 8.744 -19.943 3.721 1.00 14.13 N ATOM 91 CA TRP A 8 8.051 -20.974 4.486 1.00 52.13 C ATOM 92 C TRP A 8 6.738 -20.443 5.051 1.00 1.10 C ATOM 93 O TRP A 8 6.267 -20.905 6.090 1.00 20.11 O ATOM 94 CB TRP A 8 8.941 -21.481 5.621 1.00 4.02 C ATOM 95 CG TRP A 8 10.357 -21.731 5.199 1.00 65.31 C ATOM 96 CD1 TRP A 8 11.475 -21.094 5.659 1.00 74.52 C ATOM 97 CD2 TRP A 8 10.807 -22.685 4.231 1.00 60.44 C ATOM 98 NE1 TRP A 8 12.592 -21.595 5.035 1.00 73.33 N ATOM 99 CE2 TRP A 8 12.209 -22.573 4.155 1.00 41.23 C ATOM 100 CE3 TRP A 8 10.162 -23.625 3.422 1.00 21.10 C ATOM 101 CZ2 TRP A 8 12.974 -23.364 3.302 1.00 50.13 C ATOM 102 CZ3 TRP A 8 10.923 -24.409 2.576 1.00 74.23 C ATOM 103 CH2 TRP A 8 12.316 -24.276 2.521 1.00 4.52 C ATOM 0 H TRP A 8 9.001 -20.221 2.774 1.00 14.13 H new ATOM 0 HA TRP A 8 7.827 -21.801 3.813 1.00 52.13 H new ATOM 0 HB2 TRP A 8 8.934 -20.752 6.432 1.00 4.02 H new ATOM 0 HB3 TRP A 8 8.520 -22.404 6.019 1.00 4.02 H new ATOM 0 HD1 TRP A 8 11.480 -20.312 6.404 1.00 74.52 H new ATOM 0 HE1 TRP A 8 13.551 -21.289 5.200 1.00 73.33 H new ATOM 0 HE3 TRP A 8 9.088 -23.736 3.458 1.00 21.10 H new ATOM 0 HZ2 TRP A 8 14.048 -23.262 3.258 1.00 50.13 H new ATOM 0 HZ3 TRP A 8 10.435 -25.138 1.946 1.00 74.23 H new ATOM 0 HH2 TRP A 8 12.882 -24.905 1.850 1.00 4.52 H new ATOM 114 N SER A 9 6.152 -19.470 4.361 1.00 51.03 N ATOM 115 CA SER A 9 4.895 -18.874 4.797 1.00 54.23 C ATOM 116 C SER A 9 3.711 -19.514 4.077 1.00 44.20 C ATOM 117 O SER A 9 3.639 -19.504 2.849 1.00 51.24 O ATOM 118 CB SER A 9 4.906 -17.365 4.542 1.00 33.31 C ATOM 119 OG SER A 9 4.135 -16.679 5.513 1.00 55.44 O ATOM 0 H SER A 9 6.528 -19.078 3.498 1.00 51.03 H new ATOM 0 HA SER A 9 4.788 -19.054 5.867 1.00 54.23 H new ATOM 0 HB2 SER A 9 5.932 -16.997 4.561 1.00 33.31 H new ATOM 0 HB3 SER A 9 4.512 -17.158 3.547 1.00 33.31 H new ATOM 0 HG SER A 9 4.286 -15.714 5.429 1.00 55.44 H new ATOM 125 N ALA A 10 2.786 -20.070 4.852 1.00 61.11 N ATOM 126 CA ALA A 10 1.605 -20.713 4.290 1.00 70.30 C ATOM 127 C ALA A 10 0.895 -19.792 3.304 1.00 51.11 C ATOM 128 O ALA A 10 0.726 -18.600 3.563 1.00 34.15 O ATOM 129 CB ALA A 10 0.654 -21.134 5.401 1.00 42.12 C ATOM 0 H ALA A 10 2.832 -20.088 5.871 1.00 61.11 H new ATOM 0 HA ALA A 10 1.929 -21.601 3.748 1.00 70.30 H new ATOM 0 HB1 ALA A 10 -0.224 -21.613 4.967 1.00 42.12 H new ATOM 0 HB2 ALA A 10 1.159 -21.835 6.065 1.00 42.12 H new ATOM 0 HB3 ALA A 10 0.345 -20.256 5.968 1.00 42.12 H new ATOM 135 N CYS A 11 0.482 -20.351 2.171 1.00 12.24 N ATOM 136 CA CYS A 11 -0.209 -19.580 1.145 1.00 11.41 C ATOM 137 C CYS A 11 -1.180 -20.461 0.364 1.00 44.43 C ATOM 138 O CYS A 11 -1.363 -21.634 0.683 1.00 31.32 O ATOM 139 CB CYS A 11 0.802 -18.943 0.189 1.00 14.21 C ATOM 140 SG CYS A 11 2.014 -20.115 -0.500 1.00 2.14 S ATOM 0 H CYS A 11 0.614 -21.336 1.941 1.00 12.24 H new ATOM 0 HA CYS A 11 -0.778 -18.792 1.639 1.00 11.41 H new ATOM 0 HB2 CYS A 11 0.262 -18.471 -0.632 1.00 14.21 H new ATOM 0 HB3 CYS A 11 1.336 -18.152 0.716 1.00 14.21 H new ATOM 145 N ASN A 12 -1.798 -19.885 -0.662 1.00 51.22 N ATOM 146 CA ASN A 12 -2.750 -20.617 -1.489 1.00 71.14 C ATOM 147 C ASN A 12 -2.167 -20.897 -2.871 1.00 54.35 C ATOM 148 O ASN A 12 -1.492 -20.059 -3.469 1.00 3.42 O ATOM 149 CB ASN A 12 -4.054 -19.828 -1.624 1.00 1.45 C ATOM 150 CG ASN A 12 -5.280 -20.714 -1.517 1.00 41.15 C ATOM 151 OD1 ASN A 12 -5.481 -21.397 -0.513 1.00 42.02 O ATOM 152 ND2 ASN A 12 -6.107 -20.707 -2.557 1.00 3.53 N ATOM 0 H ASN A 12 -1.657 -18.914 -0.940 1.00 51.22 H new ATOM 0 HA ASN A 12 -2.959 -21.569 -1.002 1.00 71.14 H new ATOM 0 HB2 ASN A 12 -4.094 -19.062 -0.849 1.00 1.45 H new ATOM 0 HB3 ASN A 12 -4.065 -19.311 -2.584 1.00 1.45 H new ATOM 0 HD21 ASN A 12 -6.948 -21.284 -2.543 1.00 3.53 H new ATOM 0 HD22 ASN A 12 -5.901 -20.125 -3.369 1.00 3.53 H new ATOM 159 N PRO A 13 -2.435 -22.103 -3.393 1.00 62.13 N ATOM 160 CA PRO A 13 -1.948 -22.521 -4.711 1.00 64.12 C ATOM 161 C PRO A 13 -2.632 -21.769 -5.848 1.00 33.35 C ATOM 162 O PRO A 13 -2.129 -21.727 -6.970 1.00 61.33 O ATOM 163 CB PRO A 13 -2.302 -24.009 -4.765 1.00 30.34 C ATOM 164 CG PRO A 13 -3.455 -24.158 -3.832 1.00 45.04 C ATOM 165 CD PRO A 13 -3.234 -23.152 -2.737 1.00 43.31 C ATOM 0 HA PRO A 13 -0.884 -22.317 -4.835 1.00 64.12 H new ATOM 0 HB2 PRO A 13 -2.569 -24.316 -5.776 1.00 30.34 H new ATOM 0 HB3 PRO A 13 -1.460 -24.628 -4.456 1.00 30.34 H new ATOM 0 HG2 PRO A 13 -4.399 -23.975 -4.346 1.00 45.04 H new ATOM 0 HG3 PRO A 13 -3.503 -25.170 -3.429 1.00 45.04 H new ATOM 0 HD2 PRO A 13 -4.177 -22.760 -2.356 1.00 43.31 H new ATOM 0 HD3 PRO A 13 -2.705 -23.589 -1.890 1.00 43.31 H new ATOM 173 N LYS A 14 -3.783 -21.176 -5.549 1.00 51.13 N ATOM 174 CA LYS A 14 -4.537 -20.423 -6.545 1.00 31.41 C ATOM 175 C LYS A 14 -4.209 -18.936 -6.466 1.00 12.13 C ATOM 176 O LYS A 14 -4.449 -18.187 -7.412 1.00 5.02 O ATOM 177 CB LYS A 14 -6.039 -20.637 -6.345 1.00 53.25 C ATOM 178 CG LYS A 14 -6.422 -22.089 -6.118 1.00 14.23 C ATOM 179 CD LYS A 14 -7.925 -22.292 -6.224 1.00 25.44 C ATOM 180 CE LYS A 14 -8.398 -23.428 -5.329 1.00 65.01 C ATOM 181 NZ LYS A 14 -9.866 -23.369 -5.088 1.00 22.23 N ATOM 0 H LYS A 14 -4.214 -21.202 -4.625 1.00 51.13 H new ATOM 0 HA LYS A 14 -4.252 -20.787 -7.532 1.00 31.41 H new ATOM 0 HB2 LYS A 14 -6.371 -20.045 -5.492 1.00 53.25 H new ATOM 0 HB3 LYS A 14 -6.570 -20.262 -7.220 1.00 53.25 H new ATOM 0 HG2 LYS A 14 -5.916 -22.718 -6.850 1.00 14.23 H new ATOM 0 HG3 LYS A 14 -6.079 -22.407 -5.133 1.00 14.23 H new ATOM 0 HD2 LYS A 14 -8.438 -21.371 -5.947 1.00 25.44 H new ATOM 0 HD3 LYS A 14 -8.192 -22.507 -7.259 1.00 25.44 H new ATOM 0 HE2 LYS A 14 -8.143 -24.383 -5.789 1.00 65.01 H new ATOM 0 HE3 LYS A 14 -7.871 -23.383 -4.376 1.00 65.01 H new ATOM 0 HZ1 LYS A 14 -10.149 -24.159 -4.474 1.00 22.23 H new ATOM 0 HZ2 LYS A 14 -10.106 -22.469 -4.626 1.00 22.23 H new ATOM 0 HZ3 LYS A 14 -10.370 -23.438 -5.995 1.00 22.23 H new ATOM 195 N ASN A 15 -3.659 -18.515 -5.331 1.00 70.43 N ATOM 196 CA ASN A 15 -3.297 -17.117 -5.130 1.00 14.15 C ATOM 197 C ASN A 15 -1.977 -17.000 -4.375 1.00 65.01 C ATOM 198 O ASN A 15 -1.957 -16.902 -3.148 1.00 53.50 O ATOM 199 CB ASN A 15 -4.402 -16.388 -4.362 1.00 34.52 C ATOM 200 CG ASN A 15 -4.286 -14.881 -4.473 1.00 0.51 C ATOM 201 OD1 ASN A 15 -3.251 -14.355 -4.883 1.00 22.21 O ATOM 202 ND2 ASN A 15 -5.351 -14.177 -4.107 1.00 2.43 N ATOM 0 H ASN A 15 -3.455 -19.122 -4.537 1.00 70.43 H new ATOM 0 HA ASN A 15 -3.177 -16.654 -6.110 1.00 14.15 H new ATOM 0 HB2 ASN A 15 -5.374 -16.704 -4.742 1.00 34.52 H new ATOM 0 HB3 ASN A 15 -4.361 -16.676 -3.312 1.00 34.52 H new ATOM 0 HD21 ASN A 15 -5.332 -13.159 -4.160 1.00 2.43 H new ATOM 0 HD22 ASN A 15 -6.188 -14.655 -3.773 1.00 2.43 H new ATOM 209 N ASP A 16 -0.875 -17.011 -5.117 1.00 62.12 N ATOM 210 CA ASP A 16 0.451 -16.905 -4.519 1.00 50.53 C ATOM 211 C ASP A 16 0.758 -15.461 -4.131 1.00 34.51 C ATOM 212 O ASP A 16 0.935 -14.600 -4.992 1.00 3.40 O ATOM 213 CB ASP A 16 1.514 -17.422 -5.489 1.00 44.44 C ATOM 214 CG ASP A 16 2.917 -17.019 -5.079 1.00 22.21 C ATOM 215 OD1 ASP A 16 3.276 -15.839 -5.272 1.00 13.24 O ATOM 216 OD2 ASP A 16 3.657 -17.885 -4.566 1.00 0.13 O ATOM 0 H ASP A 16 -0.874 -17.092 -6.134 1.00 62.12 H new ATOM 0 HA ASP A 16 0.466 -17.516 -3.617 1.00 50.53 H new ATOM 0 HB2 ASP A 16 1.453 -18.509 -5.545 1.00 44.44 H new ATOM 0 HB3 ASP A 16 1.307 -17.039 -6.488 1.00 44.44 H new ATOM 221 N LYS A 17 0.817 -15.205 -2.829 1.00 1.44 N ATOM 222 CA LYS A 17 1.102 -13.866 -2.325 1.00 22.55 C ATOM 223 C LYS A 17 2.473 -13.817 -1.657 1.00 40.04 C ATOM 224 O LYS A 17 2.706 -13.015 -0.752 1.00 73.22 O ATOM 225 CB LYS A 17 0.023 -13.433 -1.330 1.00 21.45 C ATOM 226 CG LYS A 17 -1.333 -13.194 -1.969 1.00 54.14 C ATOM 227 CD LYS A 17 -1.949 -11.887 -1.498 1.00 73.22 C ATOM 228 CE LYS A 17 -3.417 -11.790 -1.887 1.00 64.41 C ATOM 229 NZ LYS A 17 -4.198 -10.986 -0.907 1.00 73.51 N ATOM 0 H LYS A 17 0.671 -15.907 -2.103 1.00 1.44 H new ATOM 0 HA LYS A 17 1.104 -13.179 -3.171 1.00 22.55 H new ATOM 0 HB2 LYS A 17 -0.077 -14.198 -0.560 1.00 21.45 H new ATOM 0 HB3 LYS A 17 0.346 -12.519 -0.831 1.00 21.45 H new ATOM 0 HG2 LYS A 17 -1.227 -13.177 -3.054 1.00 54.14 H new ATOM 0 HG3 LYS A 17 -2.001 -14.020 -1.727 1.00 54.14 H new ATOM 0 HD2 LYS A 17 -1.852 -11.808 -0.415 1.00 73.22 H new ATOM 0 HD3 LYS A 17 -1.401 -11.049 -1.929 1.00 73.22 H new ATOM 0 HE2 LYS A 17 -3.502 -11.340 -2.876 1.00 64.41 H new ATOM 0 HE3 LYS A 17 -3.842 -12.792 -1.956 1.00 64.41 H new ATOM 0 HZ1 LYS A 17 -5.193 -10.943 -1.207 1.00 73.51 H new ATOM 0 HZ2 LYS A 17 -4.138 -11.429 0.032 1.00 73.51 H new ATOM 0 HZ3 LYS A 17 -3.809 -10.023 -0.860 1.00 73.51 H new ATOM 243 N CYS A 18 3.378 -14.678 -2.111 1.00 1.31 N ATOM 244 CA CYS A 18 4.726 -14.732 -1.559 1.00 45.13 C ATOM 245 C CYS A 18 5.578 -13.583 -2.091 1.00 64.14 C ATOM 246 O CYS A 18 5.191 -12.894 -3.035 1.00 42.44 O ATOM 247 CB CYS A 18 5.386 -16.070 -1.899 1.00 73.11 C ATOM 248 SG CYS A 18 4.335 -17.521 -1.569 1.00 62.32 S ATOM 0 H CYS A 18 3.202 -15.348 -2.860 1.00 1.31 H new ATOM 0 HA CYS A 18 4.652 -14.636 -0.476 1.00 45.13 H new ATOM 0 HB2 CYS A 18 5.665 -16.068 -2.953 1.00 73.11 H new ATOM 0 HB3 CYS A 18 6.308 -16.164 -1.326 1.00 73.11 H new ATOM 253 N CYS A 19 6.741 -13.383 -1.479 1.00 72.13 N ATOM 254 CA CYS A 19 7.649 -12.319 -1.890 1.00 14.33 C ATOM 255 C CYS A 19 9.008 -12.887 -2.287 1.00 40.54 C ATOM 256 O CYS A 19 9.200 -14.102 -2.316 1.00 43.42 O ATOM 257 CB CYS A 19 7.819 -11.302 -0.760 1.00 3.53 C ATOM 258 SG CYS A 19 7.623 -9.568 -1.284 1.00 44.11 S ATOM 0 H CYS A 19 7.077 -13.944 -0.696 1.00 72.13 H new ATOM 0 HA CYS A 19 7.216 -11.820 -2.757 1.00 14.33 H new ATOM 0 HB2 CYS A 19 7.091 -11.519 0.022 1.00 3.53 H new ATOM 0 HB3 CYS A 19 8.808 -11.427 -0.319 1.00 3.53 H new ATOM 263 N ALA A 20 9.948 -11.998 -2.593 1.00 53.22 N ATOM 264 CA ALA A 20 11.289 -12.409 -2.987 1.00 24.52 C ATOM 265 C ALA A 20 11.241 -13.411 -4.136 1.00 24.24 C ATOM 266 O ALA A 20 12.128 -14.253 -4.275 1.00 13.22 O ATOM 267 CB ALA A 20 12.030 -13.003 -1.797 1.00 53.32 C ATOM 0 H ALA A 20 9.805 -10.988 -2.575 1.00 53.22 H new ATOM 0 HA ALA A 20 11.826 -11.526 -3.332 1.00 24.52 H new ATOM 0 HB1 ALA A 20 13.031 -13.306 -2.106 1.00 53.32 H new ATOM 0 HB2 ALA A 20 12.105 -12.257 -1.006 1.00 53.32 H new ATOM 0 HB3 ALA A 20 11.486 -13.872 -1.427 1.00 53.32 H new ATOM 273 N ASN A 21 10.200 -13.315 -4.956 1.00 1.52 N ATOM 274 CA ASN A 21 10.036 -14.214 -6.092 1.00 42.32 C ATOM 275 C ASN A 21 9.869 -15.656 -5.625 1.00 21.33 C ATOM 276 O ASN A 21 10.266 -16.595 -6.317 1.00 3.23 O ATOM 277 CB ASN A 21 11.239 -14.106 -7.032 1.00 21.43 C ATOM 278 CG ASN A 21 11.768 -12.689 -7.134 1.00 4.14 C ATOM 279 OD1 ASN A 21 11.070 -11.785 -7.594 1.00 22.34 O ATOM 280 ND2 ASN A 21 13.009 -12.488 -6.704 1.00 33.44 N ATOM 0 H ASN A 21 9.457 -12.623 -4.855 1.00 1.52 H new ATOM 0 HA ASN A 21 9.135 -13.919 -6.630 1.00 42.32 H new ATOM 0 HB2 ASN A 21 12.033 -14.763 -6.678 1.00 21.43 H new ATOM 0 HB3 ASN A 21 10.954 -14.457 -8.024 1.00 21.43 H new ATOM 0 HD21 ASN A 21 13.419 -11.555 -6.748 1.00 33.44 H new ATOM 0 HD22 ASN A 21 13.552 -13.267 -6.330 1.00 33.44 H new ATOM 287 N LEU A 22 9.278 -15.826 -4.447 1.00 44.00 N ATOM 288 CA LEU A 22 9.057 -17.154 -3.886 1.00 64.52 C ATOM 289 C LEU A 22 8.010 -17.917 -4.690 1.00 74.53 C ATOM 290 O LEU A 22 7.446 -17.393 -5.651 1.00 71.20 O ATOM 291 CB LEU A 22 8.616 -17.046 -2.426 1.00 24.15 C ATOM 292 CG LEU A 22 9.738 -16.954 -1.391 1.00 24.53 C ATOM 293 CD1 LEU A 22 9.311 -16.091 -0.214 1.00 55.34 C ATOM 294 CD2 LEU A 22 10.141 -18.343 -0.916 1.00 62.24 C ATOM 0 H LEU A 22 8.943 -15.060 -3.862 1.00 44.00 H new ATOM 0 HA LEU A 22 9.997 -17.703 -3.935 1.00 64.52 H new ATOM 0 HB2 LEU A 22 7.981 -16.166 -2.323 1.00 24.15 H new ATOM 0 HB3 LEU A 22 8.000 -17.913 -2.188 1.00 24.15 H new ATOM 0 HG LEU A 22 10.602 -16.487 -1.863 1.00 24.53 H new ATOM 0 HD11 LEU A 22 10.123 -16.038 0.512 1.00 55.34 H new ATOM 0 HD12 LEU A 22 9.073 -15.087 -0.566 1.00 55.34 H new ATOM 0 HD13 LEU A 22 8.431 -16.528 0.258 1.00 55.34 H new ATOM 0 HD21 LEU A 22 10.940 -18.258 -0.180 1.00 62.24 H new ATOM 0 HD22 LEU A 22 9.281 -18.836 -0.463 1.00 62.24 H new ATOM 0 HD23 LEU A 22 10.490 -18.931 -1.765 1.00 62.24 H new ATOM 306 N VAL A 23 7.752 -19.159 -4.290 1.00 12.52 N ATOM 307 CA VAL A 23 6.769 -19.993 -4.971 1.00 22.13 C ATOM 308 C VAL A 23 5.841 -20.676 -3.972 1.00 4.31 C ATOM 309 O VAL A 23 6.273 -21.110 -2.903 1.00 72.05 O ATOM 310 CB VAL A 23 7.451 -21.067 -5.839 1.00 35.41 C ATOM 311 CG1 VAL A 23 8.412 -21.899 -5.003 1.00 42.54 C ATOM 312 CG2 VAL A 23 6.408 -21.953 -6.506 1.00 4.34 C ATOM 0 H VAL A 23 8.210 -19.609 -3.498 1.00 12.52 H new ATOM 0 HA VAL A 23 6.184 -19.334 -5.613 1.00 22.13 H new ATOM 0 HB VAL A 23 8.025 -20.568 -6.620 1.00 35.41 H new ATOM 0 HG11 VAL A 23 8.884 -22.652 -5.633 1.00 42.54 H new ATOM 0 HG12 VAL A 23 9.178 -21.251 -4.576 1.00 42.54 H new ATOM 0 HG13 VAL A 23 7.864 -22.390 -4.199 1.00 42.54 H new ATOM 0 HG21 VAL A 23 6.907 -22.706 -7.116 1.00 4.34 H new ATOM 0 HG22 VAL A 23 5.806 -22.445 -5.742 1.00 4.34 H new ATOM 0 HG23 VAL A 23 5.763 -21.343 -7.139 1.00 4.34 H new ATOM 322 N CYS A 24 4.564 -20.768 -4.327 1.00 1.34 N ATOM 323 CA CYS A 24 3.573 -21.398 -3.462 1.00 44.42 C ATOM 324 C CYS A 24 3.372 -22.862 -3.843 1.00 1.45 C ATOM 325 O CYS A 24 2.595 -23.179 -4.743 1.00 42.42 O ATOM 326 CB CYS A 24 2.242 -20.649 -3.548 1.00 33.22 C ATOM 327 SG CYS A 24 1.149 -20.910 -2.114 1.00 12.21 S ATOM 0 H CYS A 24 4.191 -20.414 -5.208 1.00 1.34 H new ATOM 0 HA CYS A 24 3.941 -21.355 -2.437 1.00 44.42 H new ATOM 0 HB2 CYS A 24 2.443 -19.582 -3.649 1.00 33.22 H new ATOM 0 HB3 CYS A 24 1.719 -20.962 -4.452 1.00 33.22 H new ATOM 332 N SER A 25 4.077 -23.750 -3.149 1.00 44.33 N ATOM 333 CA SER A 25 3.979 -25.180 -3.416 1.00 43.01 C ATOM 334 C SER A 25 2.549 -25.673 -3.216 1.00 64.02 C ATOM 335 O SER A 25 1.984 -25.547 -2.130 1.00 55.44 O ATOM 336 CB SER A 25 4.931 -25.957 -2.504 1.00 51.22 C ATOM 337 OG SER A 25 4.690 -27.351 -2.584 1.00 54.14 O ATOM 0 H SER A 25 4.722 -23.504 -2.398 1.00 44.33 H new ATOM 0 HA SER A 25 4.262 -25.351 -4.455 1.00 43.01 H new ATOM 0 HB2 SER A 25 5.963 -25.746 -2.786 1.00 51.22 H new ATOM 0 HB3 SER A 25 4.807 -25.622 -1.474 1.00 51.22 H new ATOM 0 HG SER A 25 5.312 -27.825 -1.993 1.00 54.14 H new ATOM 343 N SER A 26 1.971 -26.236 -4.273 1.00 0.45 N ATOM 344 CA SER A 26 0.606 -26.745 -4.216 1.00 12.33 C ATOM 345 C SER A 26 0.521 -27.972 -3.313 1.00 53.21 C ATOM 346 O SER A 26 -0.569 -28.426 -2.964 1.00 21.23 O ATOM 347 CB SER A 26 0.111 -27.095 -5.620 1.00 71.42 C ATOM 348 OG SER A 26 -0.714 -26.068 -6.142 1.00 2.22 O ATOM 0 H SER A 26 2.427 -26.351 -5.178 1.00 0.45 H new ATOM 0 HA SER A 26 -0.030 -25.964 -3.799 1.00 12.33 H new ATOM 0 HB2 SER A 26 0.964 -27.252 -6.281 1.00 71.42 H new ATOM 0 HB3 SER A 26 -0.445 -28.032 -5.590 1.00 71.42 H new ATOM 0 HG SER A 26 -1.016 -26.316 -7.041 1.00 2.22 H new ATOM 354 N LYS A 27 1.679 -28.504 -2.939 1.00 20.24 N ATOM 355 CA LYS A 27 1.739 -29.678 -2.076 1.00 33.04 C ATOM 356 C LYS A 27 1.856 -29.271 -0.610 1.00 40.34 C ATOM 357 O LYS A 27 0.952 -29.521 0.188 1.00 5.42 O ATOM 358 CB LYS A 27 2.924 -30.564 -2.466 1.00 52.12 C ATOM 359 CG LYS A 27 2.802 -31.995 -1.973 1.00 74.43 C ATOM 360 CD LYS A 27 2.003 -32.852 -2.941 1.00 72.12 C ATOM 361 CE LYS A 27 2.837 -33.257 -4.147 1.00 2.32 C ATOM 362 NZ LYS A 27 3.640 -34.482 -3.880 1.00 32.32 N ATOM 0 H LYS A 27 2.590 -28.141 -3.220 1.00 20.24 H new ATOM 0 HA LYS A 27 0.814 -30.240 -2.206 1.00 33.04 H new ATOM 0 HB2 LYS A 27 3.021 -30.570 -3.552 1.00 52.12 H new ATOM 0 HB3 LYS A 27 3.840 -30.128 -2.067 1.00 52.12 H new ATOM 0 HG2 LYS A 27 3.796 -32.422 -1.843 1.00 74.43 H new ATOM 0 HG3 LYS A 27 2.321 -32.004 -0.995 1.00 74.43 H new ATOM 0 HD2 LYS A 27 1.646 -33.745 -2.428 1.00 72.12 H new ATOM 0 HD3 LYS A 27 1.123 -32.302 -3.274 1.00 72.12 H new ATOM 0 HE2 LYS A 27 2.181 -33.431 -5.000 1.00 2.32 H new ATOM 0 HE3 LYS A 27 3.503 -32.438 -4.419 1.00 2.32 H new ATOM 0 HZ1 LYS A 27 4.194 -34.725 -4.726 1.00 32.32 H new ATOM 0 HZ2 LYS A 27 4.284 -34.308 -3.082 1.00 32.32 H new ATOM 0 HZ3 LYS A 27 3.003 -35.270 -3.645 1.00 32.32 H new ATOM 376 N HIS A 28 2.974 -28.641 -0.264 1.00 1.24 N ATOM 377 CA HIS A 28 3.208 -28.197 1.106 1.00 41.21 C ATOM 378 C HIS A 28 2.342 -26.986 1.440 1.00 42.21 C ATOM 379 O HIS A 28 2.135 -26.661 2.609 1.00 11.22 O ATOM 380 CB HIS A 28 4.684 -27.854 1.308 1.00 24.11 C ATOM 381 CG HIS A 28 5.447 -28.907 2.052 1.00 1.42 C ATOM 382 ND1 HIS A 28 5.057 -29.390 3.283 1.00 0.13 N ATOM 383 CD2 HIS A 28 6.582 -29.570 1.732 1.00 64.44 C ATOM 384 CE1 HIS A 28 5.920 -30.304 3.689 1.00 62.14 C ATOM 385 NE2 HIS A 28 6.855 -30.433 2.765 1.00 44.22 N ATOM 0 H HIS A 28 3.732 -28.426 -0.912 1.00 1.24 H new ATOM 0 HA HIS A 28 2.937 -29.012 1.777 1.00 41.21 H new ATOM 0 HB2 HIS A 28 5.149 -27.699 0.334 1.00 24.11 H new ATOM 0 HB3 HIS A 28 4.759 -26.911 1.850 1.00 24.11 H new ATOM 0 HD2 HIS A 28 7.165 -29.444 0.832 1.00 64.44 H new ATOM 0 HE1 HIS A 28 5.870 -30.852 4.618 1.00 62.14 H new ATOM 0 HE2 HIS A 28 7.650 -31.070 2.811 1.00 44.22 H new ATOM 393 N LYS A 29 1.839 -26.321 0.405 1.00 4.23 N ATOM 394 CA LYS A 29 0.995 -25.146 0.588 1.00 44.25 C ATOM 395 C LYS A 29 1.723 -24.073 1.392 1.00 52.15 C ATOM 396 O LYS A 29 1.267 -23.671 2.462 1.00 23.23 O ATOM 397 CB LYS A 29 -0.306 -25.532 1.293 1.00 35.01 C ATOM 398 CG LYS A 29 -0.969 -26.770 0.713 1.00 42.41 C ATOM 399 CD LYS A 29 -2.348 -26.996 1.309 1.00 2.35 C ATOM 400 CE LYS A 29 -2.813 -28.430 1.109 1.00 13.15 C ATOM 401 NZ LYS A 29 -3.354 -28.652 -0.260 1.00 42.33 N ATOM 0 H LYS A 29 2.001 -26.576 -0.569 1.00 4.23 H new ATOM 0 HA LYS A 29 0.761 -24.741 -0.396 1.00 44.25 H new ATOM 0 HB2 LYS A 29 -0.100 -25.702 2.350 1.00 35.01 H new ATOM 0 HB3 LYS A 29 -1.003 -24.696 1.235 1.00 35.01 H new ATOM 0 HG2 LYS A 29 -1.052 -26.666 -0.369 1.00 42.41 H new ATOM 0 HG3 LYS A 29 -0.343 -27.642 0.902 1.00 42.41 H new ATOM 0 HD2 LYS A 29 -2.328 -26.764 2.374 1.00 2.35 H new ATOM 0 HD3 LYS A 29 -3.061 -26.313 0.847 1.00 2.35 H new ATOM 0 HE2 LYS A 29 -1.979 -29.110 1.285 1.00 13.15 H new ATOM 0 HE3 LYS A 29 -3.580 -28.669 1.846 1.00 13.15 H new ATOM 0 HZ1 LYS A 29 -3.660 -29.641 -0.356 1.00 42.33 H new ATOM 0 HZ2 LYS A 29 -4.166 -28.021 -0.419 1.00 42.33 H new ATOM 0 HZ3 LYS A 29 -2.615 -28.449 -0.963 1.00 42.33 H new ATOM 415 N TRP A 30 2.853 -23.613 0.868 1.00 41.40 N ATOM 416 CA TRP A 30 3.642 -22.585 1.537 1.00 3.43 C ATOM 417 C TRP A 30 4.582 -21.894 0.555 1.00 54.21 C ATOM 418 O TRP A 30 4.753 -22.346 -0.578 1.00 3.34 O ATOM 419 CB TRP A 30 4.446 -23.197 2.686 1.00 52.41 C ATOM 420 CG TRP A 30 5.465 -24.196 2.231 1.00 65.42 C ATOM 421 CD1 TRP A 30 5.626 -24.686 0.966 1.00 33.00 C ATOM 422 CD2 TRP A 30 6.464 -24.829 3.038 1.00 64.52 C ATOM 423 NE1 TRP A 30 6.664 -25.585 0.938 1.00 21.41 N ATOM 424 CE2 TRP A 30 7.196 -25.690 2.196 1.00 33.41 C ATOM 425 CE3 TRP A 30 6.814 -24.751 4.389 1.00 72.45 C ATOM 426 CZ2 TRP A 30 8.253 -26.467 2.663 1.00 11.34 C ATOM 427 CZ3 TRP A 30 7.863 -25.523 4.851 1.00 41.32 C ATOM 428 CH2 TRP A 30 8.573 -26.371 3.990 1.00 2.54 C ATOM 0 H TRP A 30 3.243 -23.935 -0.018 1.00 41.40 H new ATOM 0 HA TRP A 30 2.955 -21.840 1.939 1.00 3.43 H new ATOM 0 HB2 TRP A 30 4.949 -22.400 3.233 1.00 52.41 H new ATOM 0 HB3 TRP A 30 3.761 -23.679 3.383 1.00 52.41 H new ATOM 0 HD1 TRP A 30 5.025 -24.407 0.113 1.00 33.00 H new ATOM 0 HE1 TRP A 30 6.987 -26.092 0.114 1.00 21.41 H new ATOM 0 HE3 TRP A 30 6.274 -24.099 5.060 1.00 72.45 H new ATOM 0 HZ2 TRP A 30 8.801 -27.122 2.002 1.00 11.34 H new ATOM 0 HZ3 TRP A 30 8.140 -25.472 5.893 1.00 41.32 H new ATOM 0 HH2 TRP A 30 9.389 -26.960 4.382 1.00 2.54 H new ATOM 439 N CYS A 31 5.188 -20.796 0.995 1.00 60.32 N ATOM 440 CA CYS A 31 6.110 -20.043 0.154 1.00 3.53 C ATOM 441 C CYS A 31 7.516 -20.632 0.225 1.00 41.12 C ATOM 442 O CYS A 31 8.330 -20.229 1.056 1.00 12.31 O ATOM 443 CB CYS A 31 6.139 -18.574 0.582 1.00 1.13 C ATOM 444 SG CYS A 31 4.527 -17.734 0.466 1.00 13.13 S ATOM 0 H CYS A 31 5.057 -20.408 1.929 1.00 60.32 H new ATOM 0 HA CYS A 31 5.759 -20.108 -0.876 1.00 3.53 H new ATOM 0 HB2 CYS A 31 6.495 -18.513 1.610 1.00 1.13 H new ATOM 0 HB3 CYS A 31 6.860 -18.040 -0.037 1.00 1.13 H new ATOM 449 N LYS A 32 7.795 -21.589 -0.654 1.00 0.22 N ATOM 450 CA LYS A 32 9.102 -22.234 -0.694 1.00 40.10 C ATOM 451 C LYS A 32 9.937 -21.699 -1.853 1.00 23.20 C ATOM 452 O LYS A 32 9.516 -20.790 -2.567 1.00 2.25 O ATOM 453 CB LYS A 32 8.941 -23.750 -0.824 1.00 64.32 C ATOM 454 CG LYS A 32 8.184 -24.177 -2.069 1.00 54.14 C ATOM 455 CD LYS A 32 9.122 -24.714 -3.137 1.00 22.22 C ATOM 456 CE LYS A 32 9.728 -26.048 -2.726 1.00 52.34 C ATOM 457 NZ LYS A 32 8.681 -27.067 -2.437 1.00 1.43 N ATOM 0 H LYS A 32 7.133 -21.935 -1.348 1.00 0.22 H new ATOM 0 HA LYS A 32 9.620 -22.009 0.238 1.00 40.10 H new ATOM 0 HB2 LYS A 32 9.928 -24.212 -0.833 1.00 64.32 H new ATOM 0 HB3 LYS A 32 8.420 -24.128 0.055 1.00 64.32 H new ATOM 0 HG2 LYS A 32 7.454 -24.943 -1.807 1.00 54.14 H new ATOM 0 HG3 LYS A 32 7.627 -23.328 -2.466 1.00 54.14 H new ATOM 0 HD2 LYS A 32 8.578 -24.833 -4.074 1.00 22.22 H new ATOM 0 HD3 LYS A 32 9.918 -23.992 -3.320 1.00 22.22 H new ATOM 0 HE2 LYS A 32 10.379 -26.412 -3.521 1.00 52.34 H new ATOM 0 HE3 LYS A 32 10.351 -25.907 -1.843 1.00 52.34 H new ATOM 0 HZ1 LYS A 32 9.105 -28.016 -2.461 1.00 1.43 H new ATOM 0 HZ2 LYS A 32 8.277 -26.892 -1.495 1.00 1.43 H new ATOM 0 HZ3 LYS A 32 7.929 -27.005 -3.153 1.00 1.43 H new ATOM 471 N GLY A 33 11.124 -22.272 -2.035 1.00 54.54 N ATOM 472 CA GLY A 33 11.998 -21.840 -3.110 1.00 40.01 C ATOM 473 C GLY A 33 11.833 -22.676 -4.363 1.00 73.44 C ATOM 474 O GLY A 33 11.971 -23.899 -4.326 1.00 33.31 O ATOM 0 H GLY A 33 11.495 -23.027 -1.458 1.00 54.54 H new ATOM 0 HA2 GLY A 33 11.792 -20.796 -3.344 1.00 40.01 H new ATOM 0 HA3 GLY A 33 13.034 -21.893 -2.775 1.00 40.01 H new ATOM 478 N LYS A 34 11.534 -22.017 -5.478 1.00 24.03 N ATOM 479 CA LYS A 34 11.349 -22.707 -6.749 1.00 1.40 C ATOM 480 C LYS A 34 12.581 -23.532 -7.105 1.00 23.22 C ATOM 481 O LYS A 34 13.604 -22.990 -7.526 1.00 71.13 O ATOM 482 CB LYS A 34 11.059 -21.698 -7.862 1.00 42.55 C ATOM 483 CG LYS A 34 9.839 -22.047 -8.697 1.00 42.42 C ATOM 484 CD LYS A 34 10.086 -21.799 -10.176 1.00 30.30 C ATOM 485 CE LYS A 34 10.247 -20.317 -10.474 1.00 3.52 C ATOM 486 NZ LYS A 34 11.666 -19.879 -10.360 1.00 22.13 N ATOM 0 H LYS A 34 11.415 -21.005 -5.527 1.00 24.03 H new ATOM 0 HA LYS A 34 10.499 -23.382 -6.647 1.00 1.40 H new ATOM 0 HB2 LYS A 34 10.916 -20.712 -7.419 1.00 42.55 H new ATOM 0 HB3 LYS A 34 11.929 -21.631 -8.515 1.00 42.55 H new ATOM 0 HG2 LYS A 34 9.578 -23.094 -8.541 1.00 42.42 H new ATOM 0 HG3 LYS A 34 8.988 -21.453 -8.365 1.00 42.42 H new ATOM 0 HD2 LYS A 34 10.982 -22.334 -10.491 1.00 30.30 H new ATOM 0 HD3 LYS A 34 9.255 -22.200 -10.757 1.00 30.30 H new ATOM 0 HE2 LYS A 34 9.882 -20.107 -11.479 1.00 3.52 H new ATOM 0 HE3 LYS A 34 9.632 -19.739 -9.784 1.00 3.52 H new ATOM 0 HZ1 LYS A 34 11.826 -19.056 -10.975 1.00 22.13 H new ATOM 0 HZ2 LYS A 34 11.871 -19.619 -9.374 1.00 22.13 H new ATOM 0 HZ3 LYS A 34 12.293 -20.656 -10.651 1.00 22.13 H new ATOM 500 N LEU A 35 12.477 -24.845 -6.934 1.00 63.50 N ATOM 501 CA LEU A 35 13.583 -25.747 -7.239 1.00 2.41 C ATOM 502 C LEU A 35 13.645 -26.047 -8.733 1.00 43.41 C ATOM 503 O LEU A 35 12.621 -26.066 -9.416 1.00 3.32 O ATOM 504 CB LEU A 35 13.437 -27.050 -6.451 1.00 41.32 C ATOM 505 CG LEU A 35 13.321 -26.907 -4.933 1.00 65.02 C ATOM 506 CD1 LEU A 35 12.727 -28.167 -4.322 1.00 50.44 C ATOM 507 CD2 LEU A 35 14.681 -26.606 -4.321 1.00 5.34 C ATOM 0 H LEU A 35 11.638 -25.309 -6.586 1.00 63.50 H new ATOM 0 HA LEU A 35 14.511 -25.255 -6.947 1.00 2.41 H new ATOM 0 HB2 LEU A 35 12.553 -27.574 -6.815 1.00 41.32 H new ATOM 0 HB3 LEU A 35 14.297 -27.683 -6.672 1.00 41.32 H new ATOM 0 HG LEU A 35 12.654 -26.073 -4.716 1.00 65.02 H new ATOM 0 HD11 LEU A 35 12.652 -28.047 -3.241 1.00 50.44 H new ATOM 0 HD12 LEU A 35 11.734 -28.340 -4.738 1.00 50.44 H new ATOM 0 HD13 LEU A 35 13.368 -29.019 -4.549 1.00 50.44 H new ATOM 0 HD21 LEU A 35 14.580 -26.507 -3.240 1.00 5.34 H new ATOM 0 HD22 LEU A 35 15.370 -27.419 -4.548 1.00 5.34 H new ATOM 0 HD23 LEU A 35 15.069 -25.675 -4.736 1.00 5.34 H new