USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 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 Set 1.1: A 15 ASN : amide:sc= -0.096 K(o=-0.096,f=-2!) USER MOD Set 1.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 170:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.51 X(o=-1.5,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.261 X(o=-0.26,f=-0.26) USER MOD Single : A 25 SER OG : rot 170:sc= 0.205 USER MOD Single : A 26 SER OG : rot 180:sc= 0.104 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc=-0.00211 X(o=-0.0021,f=-0.01) USER MOD Single : A 29 LYS NZ :NH3+ -165:sc=-0.00639 (180deg=-0.122) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -0.0888 (180deg=-0.517) USER MOD Single : A 34 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00861) USER MOD ----------------------------------------------------------------- ATOM 22 N ASP A 3 2.010 -5.916 -0.348 1.00 23.13 N ATOM 23 CA ASP A 3 1.697 -6.930 0.653 1.00 53.32 C ATOM 24 C ASP A 3 2.113 -8.316 0.171 1.00 3.11 C ATOM 25 O ASP A 3 1.555 -8.844 -0.791 1.00 65.13 O ATOM 26 CB ASP A 3 0.201 -6.915 0.973 1.00 62.52 C ATOM 27 CG ASP A 3 -0.160 -7.870 2.094 1.00 51.10 C ATOM 28 OD1 ASP A 3 0.758 -8.511 2.646 1.00 4.31 O ATOM 29 OD2 ASP A 3 -1.361 -7.977 2.419 1.00 54.42 O ATOM 0 HA ASP A 3 2.257 -6.697 1.559 1.00 53.32 H new ATOM 0 HB2 ASP A 3 -0.098 -5.904 1.250 1.00 62.52 H new ATOM 0 HB3 ASP A 3 -0.362 -7.180 0.078 1.00 62.52 H new ATOM 34 N CYS A 4 3.098 -8.900 0.846 1.00 51.03 N ATOM 35 CA CYS A 4 3.591 -10.224 0.487 1.00 43.04 C ATOM 36 C CYS A 4 3.924 -11.037 1.734 1.00 23.22 C ATOM 37 O CYS A 4 3.806 -10.547 2.858 1.00 22.21 O ATOM 38 CB CYS A 4 4.830 -10.105 -0.404 1.00 33.41 C ATOM 39 SG CYS A 4 6.056 -8.895 0.186 1.00 45.42 S ATOM 0 H CYS A 4 3.570 -8.477 1.645 1.00 51.03 H new ATOM 0 HA CYS A 4 2.804 -10.741 -0.063 1.00 43.04 H new ATOM 0 HB2 CYS A 4 5.307 -11.083 -0.478 1.00 33.41 H new ATOM 0 HB3 CYS A 4 4.516 -9.827 -1.410 1.00 33.41 H new ATOM 44 N LEU A 5 4.341 -12.282 1.528 1.00 1.44 N ATOM 45 CA LEU A 5 4.692 -13.164 2.636 1.00 40.01 C ATOM 46 C LEU A 5 6.177 -13.511 2.606 1.00 0.01 C ATOM 47 O LEU A 5 6.845 -13.337 1.588 1.00 63.21 O ATOM 48 CB LEU A 5 3.856 -14.444 2.579 1.00 43.14 C ATOM 49 CG LEU A 5 2.340 -14.254 2.522 1.00 41.50 C ATOM 50 CD1 LEU A 5 1.663 -15.514 2.007 1.00 32.13 C ATOM 51 CD2 LEU A 5 1.798 -13.877 3.893 1.00 4.41 C ATOM 0 H LEU A 5 4.444 -12.703 0.605 1.00 1.44 H new ATOM 0 HA LEU A 5 4.479 -12.640 3.567 1.00 40.01 H new ATOM 0 HB2 LEU A 5 4.163 -15.016 1.704 1.00 43.14 H new ATOM 0 HB3 LEU A 5 4.094 -15.048 3.454 1.00 43.14 H new ATOM 0 HG LEU A 5 2.121 -13.440 1.831 1.00 41.50 H new ATOM 0 HD11 LEU A 5 0.584 -15.360 1.973 1.00 32.13 H new ATOM 0 HD12 LEU A 5 2.029 -15.740 1.005 1.00 32.13 H new ATOM 0 HD13 LEU A 5 1.890 -16.347 2.673 1.00 32.13 H new ATOM 0 HD21 LEU A 5 0.718 -13.746 3.834 1.00 4.41 H new ATOM 0 HD22 LEU A 5 2.029 -14.669 4.606 1.00 4.41 H new ATOM 0 HD23 LEU A 5 2.259 -12.946 4.223 1.00 4.41 H new ATOM 63 N GLY A 6 6.687 -14.005 3.730 1.00 10.24 N ATOM 64 CA GLY A 6 8.089 -14.371 3.811 1.00 0.31 C ATOM 65 C GLY A 6 8.340 -15.803 3.385 1.00 72.54 C ATOM 66 O GLY A 6 7.603 -16.353 2.566 1.00 72.21 O ATOM 0 H GLY A 6 6.154 -14.158 4.586 1.00 10.24 H new ATOM 0 HA2 GLY A 6 8.673 -13.700 3.181 1.00 0.31 H new ATOM 0 HA3 GLY A 6 8.439 -14.233 4.834 1.00 0.31 H new ATOM 70 N PHE A 7 9.384 -16.410 3.939 1.00 20.13 N ATOM 71 CA PHE A 7 9.732 -17.787 3.609 1.00 20.35 C ATOM 72 C PHE A 7 8.962 -18.768 4.488 1.00 33.34 C ATOM 73 O PHE A 7 8.607 -18.454 5.624 1.00 13.53 O ATOM 74 CB PHE A 7 11.237 -18.009 3.776 1.00 72.23 C ATOM 75 CG PHE A 7 11.863 -18.754 2.632 1.00 72.43 C ATOM 76 CD1 PHE A 7 11.576 -20.093 2.420 1.00 24.42 C ATOM 77 CD2 PHE A 7 12.738 -18.116 1.768 1.00 2.20 C ATOM 78 CE1 PHE A 7 12.151 -20.782 1.368 1.00 15.02 C ATOM 79 CE2 PHE A 7 13.315 -18.799 0.714 1.00 31.11 C ATOM 80 CZ PHE A 7 13.022 -20.134 0.515 1.00 73.03 C ATOM 0 H PHE A 7 10.004 -15.970 4.619 1.00 20.13 H new ATOM 0 HA PHE A 7 9.458 -17.965 2.569 1.00 20.35 H new ATOM 0 HB2 PHE A 7 11.729 -17.042 3.883 1.00 72.23 H new ATOM 0 HB3 PHE A 7 11.415 -18.561 4.699 1.00 72.23 H new ATOM 0 HD1 PHE A 7 10.895 -20.604 3.084 1.00 24.42 H new ATOM 0 HD2 PHE A 7 12.972 -17.073 1.920 1.00 2.20 H new ATOM 0 HE1 PHE A 7 11.919 -21.825 1.214 1.00 15.02 H new ATOM 0 HE2 PHE A 7 13.994 -18.289 0.047 1.00 31.11 H new ATOM 0 HZ PHE A 7 13.474 -20.670 -0.307 1.00 73.03 H new ATOM 90 N TRP A 8 8.707 -19.957 3.954 1.00 33.11 N ATOM 91 CA TRP A 8 7.978 -20.985 4.689 1.00 12.31 C ATOM 92 C TRP A 8 6.666 -20.434 5.238 1.00 24.23 C ATOM 93 O TRP A 8 6.208 -20.845 6.304 1.00 31.41 O ATOM 94 CB TRP A 8 8.836 -21.528 5.833 1.00 71.33 C ATOM 95 CG TRP A 8 10.254 -21.804 5.432 1.00 13.34 C ATOM 96 CD1 TRP A 8 11.375 -21.192 5.915 1.00 2.12 C ATOM 97 CD2 TRP A 8 10.701 -22.760 4.465 1.00 32.24 C ATOM 98 NE1 TRP A 8 12.493 -21.710 5.307 1.00 74.55 N ATOM 99 CE2 TRP A 8 12.106 -22.675 4.414 1.00 51.32 C ATOM 100 CE3 TRP A 8 10.051 -23.682 3.640 1.00 44.01 C ATOM 101 CZ2 TRP A 8 12.869 -23.475 3.568 1.00 25.23 C ATOM 102 CZ3 TRP A 8 10.811 -24.475 2.801 1.00 34.52 C ATOM 103 CH2 TRP A 8 12.207 -24.369 2.771 1.00 45.21 C ATOM 0 H TRP A 8 8.994 -20.233 3.015 1.00 33.11 H new ATOM 0 HA TRP A 8 7.749 -21.797 3.999 1.00 12.31 H new ATOM 0 HB2 TRP A 8 8.831 -20.811 6.654 1.00 71.33 H new ATOM 0 HB3 TRP A 8 8.387 -22.447 6.210 1.00 71.33 H new ATOM 0 HD1 TRP A 8 11.382 -20.415 6.665 1.00 2.12 H new ATOM 0 HE1 TRP A 8 13.454 -21.423 5.490 1.00 74.55 H new ATOM 0 HE3 TRP A 8 8.975 -23.773 3.658 1.00 44.01 H new ATOM 0 HZ2 TRP A 8 13.946 -23.393 3.542 1.00 25.23 H new ATOM 0 HZ3 TRP A 8 10.319 -25.189 2.157 1.00 34.52 H new ATOM 0 HH2 TRP A 8 12.772 -25.005 2.106 1.00 45.21 H new ATOM 114 N SER A 9 6.067 -19.502 4.504 1.00 31.32 N ATOM 115 CA SER A 9 4.809 -18.893 4.921 1.00 62.15 C ATOM 116 C SER A 9 3.632 -19.515 4.176 1.00 34.44 C ATOM 117 O SER A 9 3.592 -19.518 2.946 1.00 12.25 O ATOM 118 CB SER A 9 4.843 -17.384 4.674 1.00 51.44 C ATOM 119 OG SER A 9 4.023 -16.696 5.603 1.00 60.41 O ATOM 0 H SER A 9 6.432 -19.152 3.618 1.00 31.32 H new ATOM 0 HA SER A 9 4.680 -19.077 5.988 1.00 62.15 H new ATOM 0 HB2 SER A 9 5.868 -17.023 4.752 1.00 51.44 H new ATOM 0 HB3 SER A 9 4.506 -17.171 3.659 1.00 51.44 H new ATOM 0 HG SER A 9 4.185 -15.732 5.531 1.00 60.41 H new ATOM 125 N ALA A 10 2.674 -20.043 4.932 1.00 1.44 N ATOM 126 CA ALA A 10 1.494 -20.666 4.346 1.00 23.21 C ATOM 127 C ALA A 10 0.832 -19.741 3.331 1.00 73.42 C ATOM 128 O ALA A 10 0.684 -18.543 3.571 1.00 3.30 O ATOM 129 CB ALA A 10 0.505 -21.052 5.436 1.00 71.44 C ATOM 0 H ALA A 10 2.693 -20.051 5.952 1.00 1.44 H new ATOM 0 HA ALA A 10 1.811 -21.568 3.823 1.00 23.21 H new ATOM 0 HB1 ALA A 10 -0.372 -21.516 4.984 1.00 71.44 H new ATOM 0 HB2 ALA A 10 0.976 -21.756 6.122 1.00 71.44 H new ATOM 0 HB3 ALA A 10 0.201 -20.160 5.984 1.00 71.44 H new ATOM 135 N CYS A 11 0.434 -20.305 2.195 1.00 63.10 N ATOM 136 CA CYS A 11 -0.212 -19.531 1.142 1.00 63.32 C ATOM 137 C CYS A 11 -1.149 -20.410 0.319 1.00 54.24 C ATOM 138 O CYS A 11 -1.348 -21.584 0.629 1.00 54.44 O ATOM 139 CB CYS A 11 0.839 -18.894 0.230 1.00 21.24 C ATOM 140 SG CYS A 11 2.073 -20.068 -0.416 1.00 30.31 S ATOM 0 H CYS A 11 0.548 -21.296 1.981 1.00 63.10 H new ATOM 0 HA CYS A 11 -0.800 -18.743 1.613 1.00 63.32 H new ATOM 0 HB2 CYS A 11 0.334 -18.416 -0.609 1.00 21.24 H new ATOM 0 HB3 CYS A 11 1.355 -18.108 0.782 1.00 21.24 H new ATOM 145 N ASN A 12 -1.722 -19.832 -0.732 1.00 54.12 N ATOM 146 CA ASN A 12 -2.639 -20.562 -1.600 1.00 54.43 C ATOM 147 C ASN A 12 -2.003 -20.830 -2.961 1.00 12.31 C ATOM 148 O ASN A 12 -1.306 -19.986 -3.525 1.00 23.22 O ATOM 149 CB ASN A 12 -3.940 -19.776 -1.779 1.00 1.32 C ATOM 150 CG ASN A 12 -5.166 -20.666 -1.722 1.00 31.30 C ATOM 151 OD1 ASN A 12 -5.420 -21.329 -0.716 1.00 2.43 O ATOM 152 ND2 ASN A 12 -5.933 -20.686 -2.806 1.00 34.24 N ATOM 0 H ASN A 12 -1.568 -18.861 -1.003 1.00 54.12 H new ATOM 0 HA ASN A 12 -2.862 -21.519 -1.128 1.00 54.43 H new ATOM 0 HB2 ASN A 12 -4.011 -19.014 -1.002 1.00 1.32 H new ATOM 0 HB3 ASN A 12 -3.917 -19.254 -2.736 1.00 1.32 H new ATOM 0 HD21 ASN A 12 -6.771 -21.267 -2.827 1.00 34.24 H new ATOM 0 HD22 ASN A 12 -5.684 -20.120 -3.617 1.00 34.24 H new ATOM 159 N PRO A 13 -2.249 -22.032 -3.502 1.00 63.03 N ATOM 160 CA PRO A 13 -1.710 -22.439 -4.804 1.00 34.04 C ATOM 161 C PRO A 13 -2.351 -21.679 -5.960 1.00 13.34 C ATOM 162 O PRO A 13 -1.801 -21.620 -7.059 1.00 63.43 O ATOM 163 CB PRO A 13 -2.061 -23.927 -4.883 1.00 23.03 C ATOM 164 CG PRO A 13 -3.248 -24.084 -3.997 1.00 74.12 C ATOM 165 CD PRO A 13 -3.071 -23.087 -2.886 1.00 53.51 C ATOM 0 HA PRO A 13 -0.643 -22.233 -4.886 1.00 34.04 H new ATOM 0 HB2 PRO A 13 -2.288 -24.226 -5.906 1.00 23.03 H new ATOM 0 HB3 PRO A 13 -1.231 -24.548 -4.546 1.00 23.03 H new ATOM 0 HG2 PRO A 13 -4.171 -23.897 -4.545 1.00 74.12 H new ATOM 0 HG3 PRO A 13 -3.310 -25.099 -3.604 1.00 74.12 H new ATOM 0 HD2 PRO A 13 -4.028 -22.699 -2.538 1.00 53.51 H new ATOM 0 HD3 PRO A 13 -2.575 -23.531 -2.023 1.00 53.51 H new ATOM 173 N LYS A 14 -3.518 -21.096 -5.704 1.00 61.41 N ATOM 174 CA LYS A 14 -4.234 -20.337 -6.723 1.00 31.55 C ATOM 175 C LYS A 14 -3.916 -18.849 -6.616 1.00 72.41 C ATOM 176 O LYS A 14 -4.115 -18.093 -7.566 1.00 31.41 O ATOM 177 CB LYS A 14 -5.742 -20.559 -6.586 1.00 52.34 C ATOM 178 CG LYS A 14 -6.128 -22.014 -6.389 1.00 71.53 C ATOM 179 CD LYS A 14 -7.632 -22.178 -6.248 1.00 30.54 C ATOM 180 CE LYS A 14 -7.990 -23.513 -5.611 1.00 43.05 C ATOM 181 NZ LYS A 14 -9.417 -23.871 -5.838 1.00 54.50 N ATOM 0 H LYS A 14 -3.988 -21.135 -4.799 1.00 61.41 H new ATOM 0 HA LYS A 14 -3.908 -20.690 -7.701 1.00 31.55 H new ATOM 0 HB2 LYS A 14 -6.111 -19.977 -5.742 1.00 52.34 H new ATOM 0 HB3 LYS A 14 -6.239 -20.178 -7.478 1.00 52.34 H new ATOM 0 HG2 LYS A 14 -5.775 -22.603 -7.235 1.00 71.53 H new ATOM 0 HG3 LYS A 14 -5.634 -22.405 -5.500 1.00 71.53 H new ATOM 0 HD2 LYS A 14 -8.032 -21.365 -5.642 1.00 30.54 H new ATOM 0 HD3 LYS A 14 -8.101 -22.105 -7.229 1.00 30.54 H new ATOM 0 HE2 LYS A 14 -7.350 -24.294 -6.021 1.00 43.05 H new ATOM 0 HE3 LYS A 14 -7.793 -23.469 -4.540 1.00 43.05 H new ATOM 0 HZ1 LYS A 14 -9.621 -24.787 -5.389 1.00 54.50 H new ATOM 0 HZ2 LYS A 14 -10.029 -23.139 -5.425 1.00 54.50 H new ATOM 0 HZ3 LYS A 14 -9.600 -23.938 -6.860 1.00 54.50 H new ATOM 195 N ASN A 15 -3.420 -18.437 -5.454 1.00 51.53 N ATOM 196 CA ASN A 15 -3.074 -17.039 -5.225 1.00 3.44 C ATOM 197 C ASN A 15 -1.780 -16.923 -4.424 1.00 70.02 C ATOM 198 O ASN A 15 -1.804 -16.824 -3.197 1.00 41.13 O ATOM 199 CB ASN A 15 -4.208 -16.325 -4.487 1.00 54.10 C ATOM 200 CG ASN A 15 -4.097 -14.815 -4.576 1.00 64.24 C ATOM 201 OD1 ASN A 15 -3.075 -14.234 -4.210 1.00 30.55 O ATOM 202 ND2 ASN A 15 -5.150 -14.172 -5.066 1.00 33.01 N ATOM 0 H ASN A 15 -3.249 -19.050 -4.657 1.00 51.53 H new ATOM 0 HA ASN A 15 -2.925 -16.564 -6.195 1.00 3.44 H new ATOM 0 HB2 ASN A 15 -5.164 -16.641 -4.904 1.00 54.10 H new ATOM 0 HB3 ASN A 15 -4.202 -16.626 -3.439 1.00 54.10 H new ATOM 0 HD21 ASN A 15 -5.133 -13.156 -5.151 1.00 33.01 H new ATOM 0 HD22 ASN A 15 -5.976 -14.694 -5.357 1.00 33.01 H new ATOM 209 N ASP A 16 -0.653 -16.936 -5.127 1.00 41.01 N ATOM 210 CA ASP A 16 0.651 -16.831 -4.483 1.00 2.11 C ATOM 211 C ASP A 16 0.942 -15.390 -4.076 1.00 13.31 C ATOM 212 O ASP A 16 1.148 -14.523 -4.925 1.00 53.43 O ATOM 213 CB ASP A 16 1.748 -17.341 -5.418 1.00 45.25 C ATOM 214 CG ASP A 16 3.136 -16.944 -4.954 1.00 30.22 C ATOM 215 OD1 ASP A 16 3.505 -15.764 -5.129 1.00 62.42 O ATOM 216 OD2 ASP A 16 3.853 -17.814 -4.416 1.00 0.25 O ATOM 0 H ASP A 16 -0.616 -17.018 -6.143 1.00 41.01 H new ATOM 0 HA ASP A 16 0.635 -17.447 -3.584 1.00 2.11 H new ATOM 0 HB2 ASP A 16 1.688 -18.427 -5.486 1.00 45.25 H new ATOM 0 HB3 ASP A 16 1.578 -16.949 -6.421 1.00 45.25 H new ATOM 221 N LYS A 17 0.956 -15.140 -2.771 1.00 33.31 N ATOM 222 CA LYS A 17 1.221 -13.805 -2.249 1.00 51.35 C ATOM 223 C LYS A 17 2.568 -13.757 -1.536 1.00 42.20 C ATOM 224 O LYS A 17 2.768 -12.961 -0.618 1.00 1.11 O ATOM 225 CB LYS A 17 0.108 -13.379 -1.289 1.00 71.51 C ATOM 226 CG LYS A 17 -1.227 -13.140 -1.973 1.00 40.20 C ATOM 227 CD LYS A 17 -1.872 -11.848 -1.500 1.00 0.01 C ATOM 228 CE LYS A 17 -3.332 -11.768 -1.918 1.00 72.22 C ATOM 229 NZ LYS A 17 -3.502 -11.032 -3.201 1.00 51.52 N ATOM 0 H LYS A 17 0.787 -15.846 -2.055 1.00 33.31 H new ATOM 0 HA LYS A 17 1.250 -13.113 -3.091 1.00 51.35 H new ATOM 0 HB2 LYS A 17 -0.017 -14.148 -0.526 1.00 71.51 H new ATOM 0 HB3 LYS A 17 0.412 -12.467 -0.775 1.00 71.51 H new ATOM 0 HG2 LYS A 17 -1.082 -13.101 -3.053 1.00 40.20 H new ATOM 0 HG3 LYS A 17 -1.896 -13.977 -1.771 1.00 40.20 H new ATOM 0 HD2 LYS A 17 -1.799 -11.780 -0.415 1.00 0.01 H new ATOM 0 HD3 LYS A 17 -1.328 -10.997 -1.910 1.00 0.01 H new ATOM 0 HE2 LYS A 17 -3.736 -12.775 -2.021 1.00 72.22 H new ATOM 0 HE3 LYS A 17 -3.907 -11.272 -1.136 1.00 72.22 H new ATOM 0 HZ1 LYS A 17 -4.511 -10.999 -3.451 1.00 51.52 H new ATOM 0 HZ2 LYS A 17 -3.140 -10.063 -3.096 1.00 51.52 H new ATOM 0 HZ3 LYS A 17 -2.974 -11.519 -3.953 1.00 51.52 H new ATOM 243 N CYS A 18 3.490 -14.612 -1.965 1.00 23.24 N ATOM 244 CA CYS A 18 4.819 -14.667 -1.368 1.00 64.10 C ATOM 245 C CYS A 18 5.689 -13.518 -1.870 1.00 60.23 C ATOM 246 O CYS A 18 5.336 -12.831 -2.829 1.00 42.03 O ATOM 247 CB CYS A 18 5.489 -16.005 -1.686 1.00 63.34 C ATOM 248 SG CYS A 18 4.427 -17.456 -1.395 1.00 61.44 S ATOM 0 H CYS A 18 3.341 -15.277 -2.724 1.00 23.24 H new ATOM 0 HA CYS A 18 4.709 -14.571 -0.288 1.00 64.10 H new ATOM 0 HB2 CYS A 18 5.804 -16.002 -2.729 1.00 63.34 H new ATOM 0 HB3 CYS A 18 6.390 -16.101 -1.081 1.00 63.34 H new ATOM 253 N CYS A 19 6.828 -13.316 -1.216 1.00 13.40 N ATOM 254 CA CYS A 19 7.749 -12.251 -1.594 1.00 53.25 C ATOM 255 C CYS A 19 9.112 -12.821 -1.975 1.00 41.34 C ATOM 256 O CYS A 19 9.294 -14.036 -2.034 1.00 32.45 O ATOM 257 CB CYS A 19 7.904 -11.251 -0.447 1.00 43.31 C ATOM 258 SG CYS A 19 7.716 -9.509 -0.948 1.00 22.41 S ATOM 0 H CYS A 19 7.135 -13.876 -0.421 1.00 13.40 H new ATOM 0 HA CYS A 19 7.335 -11.737 -2.461 1.00 53.25 H new ATOM 0 HB2 CYS A 19 7.165 -11.479 0.321 1.00 43.31 H new ATOM 0 HB3 CYS A 19 8.886 -11.384 0.006 1.00 43.31 H new ATOM 263 N ALA A 20 10.067 -11.933 -2.234 1.00 30.23 N ATOM 264 CA ALA A 20 11.414 -12.347 -2.607 1.00 31.14 C ATOM 265 C ALA A 20 11.384 -13.318 -3.782 1.00 43.33 C ATOM 266 O ALA A 20 12.270 -14.159 -3.927 1.00 32.32 O ATOM 267 CB ALA A 20 12.121 -12.978 -1.416 1.00 73.42 C ATOM 0 H ALA A 20 9.932 -10.923 -2.192 1.00 30.23 H new ATOM 0 HA ALA A 20 11.968 -11.460 -2.916 1.00 31.14 H new ATOM 0 HB1 ALA A 20 13.126 -13.283 -1.709 1.00 73.42 H new ATOM 0 HB2 ALA A 20 12.184 -12.253 -0.604 1.00 73.42 H new ATOM 0 HB3 ALA A 20 11.561 -13.851 -1.081 1.00 73.42 H new ATOM 273 N ASN A 21 10.359 -13.195 -4.620 1.00 4.34 N ATOM 274 CA ASN A 21 10.214 -14.063 -5.782 1.00 40.25 C ATOM 275 C ASN A 21 10.053 -15.519 -5.357 1.00 65.25 C ATOM 276 O ASN A 21 10.456 -16.435 -6.076 1.00 20.20 O ATOM 277 CB ASN A 21 11.425 -13.920 -6.706 1.00 44.11 C ATOM 278 CG ASN A 21 11.949 -12.498 -6.757 1.00 3.33 C ATOM 279 OD1 ASN A 21 11.220 -11.567 -7.099 1.00 75.34 O ATOM 280 ND2 ASN A 21 13.221 -12.323 -6.415 1.00 34.12 N ATOM 0 H ASN A 21 9.617 -12.503 -4.515 1.00 4.34 H new ATOM 0 HA ASN A 21 9.317 -13.760 -6.321 1.00 40.25 H new ATOM 0 HB2 ASN A 21 12.219 -14.585 -6.365 1.00 44.11 H new ATOM 0 HB3 ASN A 21 11.151 -14.240 -7.711 1.00 44.11 H new ATOM 0 HD21 ASN A 21 13.629 -11.388 -6.430 1.00 34.12 H new ATOM 0 HD22 ASN A 21 13.789 -13.123 -6.138 1.00 34.12 H new ATOM 287 N LEU A 22 9.462 -15.726 -4.186 1.00 24.01 N ATOM 288 CA LEU A 22 9.247 -17.071 -3.664 1.00 63.44 C ATOM 289 C LEU A 22 8.204 -17.816 -4.492 1.00 3.22 C ATOM 290 O LEU A 22 7.670 -17.281 -5.464 1.00 24.22 O ATOM 291 CB LEU A 22 8.804 -17.008 -2.202 1.00 0.23 C ATOM 292 CG LEU A 22 9.906 -16.736 -1.178 1.00 4.25 C ATOM 293 CD1 LEU A 22 9.336 -16.041 0.049 1.00 32.10 C ATOM 294 CD2 LEU A 22 10.600 -18.032 -0.784 1.00 44.32 C ATOM 0 H LEU A 22 9.123 -14.979 -3.579 1.00 24.01 H new ATOM 0 HA LEU A 22 10.190 -17.614 -3.728 1.00 63.44 H new ATOM 0 HB2 LEU A 22 8.046 -16.230 -2.106 1.00 0.23 H new ATOM 0 HB3 LEU A 22 8.324 -17.953 -1.947 1.00 0.23 H new ATOM 0 HG LEU A 22 10.644 -16.076 -1.634 1.00 4.25 H new ATOM 0 HD11 LEU A 22 10.135 -15.856 0.766 1.00 32.10 H new ATOM 0 HD12 LEU A 22 8.886 -15.093 -0.246 1.00 32.10 H new ATOM 0 HD13 LEU A 22 8.577 -16.676 0.507 1.00 32.10 H new ATOM 0 HD21 LEU A 22 11.381 -17.819 -0.055 1.00 44.32 H new ATOM 0 HD22 LEU A 22 9.872 -18.716 -0.347 1.00 44.32 H new ATOM 0 HD23 LEU A 22 11.044 -18.490 -1.668 1.00 44.32 H new ATOM 306 N VAL A 23 7.917 -19.053 -4.098 1.00 50.44 N ATOM 307 CA VAL A 23 6.935 -19.870 -4.801 1.00 42.24 C ATOM 308 C VAL A 23 5.993 -20.560 -3.822 1.00 74.21 C ATOM 309 O VAL A 23 6.402 -20.978 -2.739 1.00 22.32 O ATOM 310 CB VAL A 23 7.618 -20.936 -5.679 1.00 35.34 C ATOM 311 CG1 VAL A 23 8.528 -21.818 -4.837 1.00 13.30 C ATOM 312 CG2 VAL A 23 6.576 -21.773 -6.407 1.00 1.35 C ATOM 0 H VAL A 23 8.350 -19.511 -3.296 1.00 50.44 H new ATOM 0 HA VAL A 23 6.361 -19.198 -5.439 1.00 42.24 H new ATOM 0 HB VAL A 23 8.231 -20.430 -6.425 1.00 35.34 H new ATOM 0 HG11 VAL A 23 9.002 -22.565 -5.474 1.00 13.30 H new ATOM 0 HG12 VAL A 23 9.295 -21.204 -4.365 1.00 13.30 H new ATOM 0 HG13 VAL A 23 7.940 -22.318 -4.067 1.00 13.30 H new ATOM 0 HG21 VAL A 23 7.076 -22.521 -7.023 1.00 1.35 H new ATOM 0 HG22 VAL A 23 5.936 -22.271 -5.679 1.00 1.35 H new ATOM 0 HG23 VAL A 23 5.969 -21.127 -7.042 1.00 1.35 H new ATOM 322 N CYS A 24 4.727 -20.677 -4.210 1.00 61.02 N ATOM 323 CA CYS A 24 3.724 -21.317 -3.367 1.00 42.15 C ATOM 324 C CYS A 24 3.528 -22.776 -3.768 1.00 75.14 C ATOM 325 O CYS A 24 2.786 -23.079 -4.703 1.00 35.34 O ATOM 326 CB CYS A 24 2.394 -20.567 -3.462 1.00 42.24 C ATOM 327 SG CYS A 24 1.270 -20.867 -2.061 1.00 13.31 S ATOM 0 H CYS A 24 4.371 -20.337 -5.103 1.00 61.02 H new ATOM 0 HA CYS A 24 4.078 -21.286 -2.336 1.00 42.15 H new ATOM 0 HB2 CYS A 24 2.596 -19.498 -3.530 1.00 42.24 H new ATOM 0 HB3 CYS A 24 1.892 -20.855 -4.385 1.00 42.24 H new ATOM 332 N SER A 25 4.198 -23.675 -3.055 1.00 75.50 N ATOM 333 CA SER A 25 4.100 -25.103 -3.338 1.00 54.41 C ATOM 334 C SER A 25 2.662 -25.590 -3.183 1.00 2.12 C ATOM 335 O SER A 25 2.069 -25.475 -2.111 1.00 33.45 O ATOM 336 CB SER A 25 5.021 -25.893 -2.407 1.00 64.15 C ATOM 337 OG SER A 25 4.738 -27.280 -2.466 1.00 71.24 O ATOM 0 H SER A 25 4.815 -23.441 -2.277 1.00 75.50 H new ATOM 0 HA SER A 25 4.411 -25.266 -4.370 1.00 54.41 H new ATOM 0 HB2 SER A 25 6.060 -25.719 -2.685 1.00 64.15 H new ATOM 0 HB3 SER A 25 4.901 -25.537 -1.384 1.00 64.15 H new ATOM 0 HG SER A 25 5.437 -27.777 -1.992 1.00 71.24 H new ATOM 343 N SER A 26 2.109 -26.134 -4.262 1.00 33.01 N ATOM 344 CA SER A 26 0.740 -26.636 -4.248 1.00 54.21 C ATOM 345 C SER A 26 0.624 -27.875 -3.366 1.00 61.31 C ATOM 346 O SER A 26 -0.477 -28.330 -3.054 1.00 62.05 O ATOM 347 CB SER A 26 0.280 -26.963 -5.670 1.00 73.11 C ATOM 348 OG SER A 26 1.387 -27.161 -6.531 1.00 63.54 O ATOM 0 H SER A 26 2.588 -26.238 -5.157 1.00 33.01 H new ATOM 0 HA SER A 26 0.098 -25.857 -3.836 1.00 54.21 H new ATOM 0 HB2 SER A 26 -0.340 -27.859 -5.658 1.00 73.11 H new ATOM 0 HB3 SER A 26 -0.340 -26.151 -6.051 1.00 73.11 H new ATOM 0 HG SER A 26 1.066 -27.370 -7.433 1.00 63.54 H new ATOM 354 N LYS A 27 1.769 -28.418 -2.967 1.00 22.14 N ATOM 355 CA LYS A 27 1.800 -29.604 -2.119 1.00 73.44 C ATOM 356 C LYS A 27 1.877 -29.219 -0.646 1.00 13.44 C ATOM 357 O LYS A 27 0.950 -29.476 0.123 1.00 14.20 O ATOM 358 CB LYS A 27 2.992 -30.490 -2.489 1.00 1.42 C ATOM 359 CG LYS A 27 2.779 -31.298 -3.757 1.00 25.32 C ATOM 360 CD LYS A 27 1.760 -32.406 -3.547 1.00 44.15 C ATOM 361 CE LYS A 27 1.743 -33.376 -4.719 1.00 10.11 C ATOM 362 NZ LYS A 27 0.664 -34.393 -4.581 1.00 52.30 N ATOM 0 H LYS A 27 2.689 -28.055 -3.218 1.00 22.14 H new ATOM 0 HA LYS A 27 0.877 -30.160 -2.282 1.00 73.44 H new ATOM 0 HB2 LYS A 27 3.875 -29.863 -2.612 1.00 1.42 H new ATOM 0 HB3 LYS A 27 3.197 -31.172 -1.664 1.00 1.42 H new ATOM 0 HG2 LYS A 27 2.442 -30.639 -4.557 1.00 25.32 H new ATOM 0 HG3 LYS A 27 3.727 -31.730 -4.078 1.00 25.32 H new ATOM 0 HD2 LYS A 27 1.992 -32.946 -2.629 1.00 44.15 H new ATOM 0 HD3 LYS A 27 0.769 -31.971 -3.419 1.00 44.15 H new ATOM 0 HE2 LYS A 27 1.603 -32.822 -5.647 1.00 10.11 H new ATOM 0 HE3 LYS A 27 2.708 -33.878 -4.789 1.00 10.11 H new ATOM 0 HZ1 LYS A 27 0.685 -35.035 -5.399 1.00 52.30 H new ATOM 0 HZ2 LYS A 27 0.811 -34.939 -3.708 1.00 52.30 H new ATOM 0 HZ3 LYS A 27 -0.259 -33.916 -4.539 1.00 52.30 H new ATOM 376 N HIS A 28 2.987 -28.599 -0.258 1.00 0.01 N ATOM 377 CA HIS A 28 3.184 -28.176 1.124 1.00 54.30 C ATOM 378 C HIS A 28 2.317 -26.963 1.449 1.00 34.13 C ATOM 379 O HIS A 28 2.077 -26.653 2.616 1.00 32.15 O ATOM 380 CB HIS A 28 4.656 -27.847 1.374 1.00 14.33 C ATOM 381 CG HIS A 28 5.384 -28.906 2.143 1.00 72.13 C ATOM 382 ND1 HIS A 28 6.450 -29.611 1.627 1.00 65.25 N ATOM 383 CD2 HIS A 28 5.194 -29.378 3.397 1.00 25.01 C ATOM 384 CE1 HIS A 28 6.885 -30.472 2.529 1.00 34.25 C ATOM 385 NE2 HIS A 28 6.140 -30.351 3.613 1.00 14.53 N ATOM 0 H HIS A 28 3.764 -28.378 -0.881 1.00 0.01 H new ATOM 0 HA HIS A 28 2.888 -28.998 1.776 1.00 54.30 H new ATOM 0 HB2 HIS A 28 5.154 -27.698 0.416 1.00 14.33 H new ATOM 0 HB3 HIS A 28 4.722 -26.905 1.918 1.00 14.33 H new ATOM 0 HD2 HIS A 28 4.440 -29.051 4.097 1.00 25.01 H new ATOM 0 HE1 HIS A 28 7.709 -31.158 2.402 1.00 34.25 H new ATOM 0 HE2 HIS A 28 6.249 -30.892 4.471 1.00 14.53 H new ATOM 393 N LYS A 29 1.849 -26.280 0.410 1.00 45.11 N ATOM 394 CA LYS A 29 1.009 -25.101 0.584 1.00 73.43 C ATOM 395 C LYS A 29 1.723 -24.041 1.416 1.00 61.23 C ATOM 396 O LYS A 29 1.245 -23.648 2.480 1.00 61.12 O ATOM 397 CB LYS A 29 -0.312 -25.486 1.254 1.00 72.30 C ATOM 398 CG LYS A 29 -0.973 -26.708 0.639 1.00 22.03 C ATOM 399 CD LYS A 29 -2.387 -26.899 1.160 1.00 14.44 C ATOM 400 CE LYS A 29 -2.399 -27.672 2.470 1.00 14.42 C ATOM 401 NZ LYS A 29 -2.095 -29.115 2.265 1.00 2.24 N ATOM 0 H LYS A 29 2.037 -26.523 -0.563 1.00 45.11 H new ATOM 0 HA LYS A 29 0.802 -24.684 -0.402 1.00 73.43 H new ATOM 0 HB2 LYS A 29 -0.131 -25.675 2.312 1.00 72.30 H new ATOM 0 HB3 LYS A 29 -1.000 -24.642 1.194 1.00 72.30 H new ATOM 0 HG2 LYS A 29 -0.995 -26.603 -0.446 1.00 22.03 H new ATOM 0 HG3 LYS A 29 -0.379 -27.595 0.862 1.00 22.03 H new ATOM 0 HD2 LYS A 29 -2.856 -25.926 1.306 1.00 14.44 H new ATOM 0 HD3 LYS A 29 -2.981 -27.431 0.417 1.00 14.44 H new ATOM 0 HE2 LYS A 29 -1.668 -27.240 3.153 1.00 14.42 H new ATOM 0 HE3 LYS A 29 -3.376 -27.570 2.943 1.00 14.42 H new ATOM 0 HZ1 LYS A 29 -2.357 -29.650 3.118 1.00 2.24 H new ATOM 0 HZ2 LYS A 29 -2.637 -29.472 1.452 1.00 2.24 H new ATOM 0 HZ3 LYS A 29 -1.078 -29.233 2.082 1.00 2.24 H new ATOM 415 N TRP A 30 2.868 -23.582 0.924 1.00 70.35 N ATOM 416 CA TRP A 30 3.647 -22.566 1.622 1.00 61.02 C ATOM 417 C TRP A 30 4.613 -21.870 0.669 1.00 74.12 C ATOM 418 O TRP A 30 4.808 -22.311 -0.464 1.00 51.23 O ATOM 419 CB TRP A 30 4.421 -23.195 2.782 1.00 54.21 C ATOM 420 CG TRP A 30 5.439 -24.202 2.340 1.00 3.42 C ATOM 421 CD1 TRP A 30 5.627 -24.676 1.073 1.00 35.44 C ATOM 422 CD2 TRP A 30 6.409 -24.858 3.164 1.00 34.13 C ATOM 423 NE1 TRP A 30 6.654 -25.589 1.060 1.00 10.35 N ATOM 424 CE2 TRP A 30 7.151 -25.717 2.330 1.00 31.24 C ATOM 425 CE3 TRP A 30 6.723 -24.802 4.525 1.00 63.54 C ATOM 426 CZ2 TRP A 30 8.186 -26.513 2.815 1.00 74.24 C ATOM 427 CZ3 TRP A 30 7.750 -25.593 5.004 1.00 62.33 C ATOM 428 CH2 TRP A 30 8.472 -26.439 4.151 1.00 40.23 C ATOM 0 H TRP A 30 3.277 -23.897 0.045 1.00 70.35 H new ATOM 0 HA TRP A 30 2.956 -21.822 2.017 1.00 61.02 H new ATOM 0 HB2 TRP A 30 4.921 -22.407 3.346 1.00 54.21 H new ATOM 0 HB3 TRP A 30 3.717 -23.675 3.461 1.00 54.21 H new ATOM 0 HD1 TRP A 30 5.053 -24.377 0.208 1.00 35.44 H new ATOM 0 HE1 TRP A 30 6.991 -26.090 0.238 1.00 10.35 H new ATOM 0 HE3 TRP A 30 6.173 -24.153 5.190 1.00 63.54 H new ATOM 0 HZ2 TRP A 30 8.743 -27.166 2.159 1.00 74.24 H new ATOM 0 HZ3 TRP A 30 8.001 -25.559 6.054 1.00 62.33 H new ATOM 0 HH2 TRP A 30 9.270 -27.044 4.556 1.00 40.23 H new ATOM 439 N CYS A 31 5.215 -20.781 1.134 1.00 13.14 N ATOM 440 CA CYS A 31 6.160 -20.023 0.323 1.00 21.35 C ATOM 441 C CYS A 31 7.561 -20.621 0.421 1.00 50.32 C ATOM 442 O CYS A 31 8.358 -20.228 1.273 1.00 32.24 O ATOM 443 CB CYS A 31 6.186 -18.559 0.767 1.00 61.30 C ATOM 444 SG CYS A 31 4.578 -17.713 0.633 1.00 64.20 S ATOM 0 H CYS A 31 5.065 -20.403 2.069 1.00 13.14 H new ATOM 0 HA CYS A 31 5.833 -20.074 -0.716 1.00 21.35 H new ATOM 0 HB2 CYS A 31 6.525 -18.510 1.802 1.00 61.30 H new ATOM 0 HB3 CYS A 31 6.919 -18.021 0.166 1.00 61.30 H new ATOM 449 N LYS A 32 7.855 -21.572 -0.459 1.00 33.32 N ATOM 450 CA LYS A 32 9.159 -22.224 -0.475 1.00 11.03 C ATOM 451 C LYS A 32 10.023 -21.685 -1.610 1.00 52.33 C ATOM 452 O LYS A 32 9.602 -20.803 -2.358 1.00 44.20 O ATOM 453 CB LYS A 32 8.994 -23.738 -0.620 1.00 75.45 C ATOM 454 CG LYS A 32 8.277 -24.152 -1.894 1.00 65.25 C ATOM 455 CD LYS A 32 9.241 -24.746 -2.908 1.00 21.41 C ATOM 456 CE LYS A 32 9.783 -26.089 -2.441 1.00 51.14 C ATOM 457 NZ LYS A 32 8.692 -27.072 -2.194 1.00 52.33 N ATOM 0 H LYS A 32 7.207 -21.909 -1.171 1.00 33.32 H new ATOM 0 HA LYS A 32 9.656 -22.008 0.471 1.00 11.03 H new ATOM 0 HB2 LYS A 32 9.978 -24.206 -0.598 1.00 75.45 H new ATOM 0 HB3 LYS A 32 8.441 -24.119 0.239 1.00 75.45 H new ATOM 0 HG2 LYS A 32 7.502 -24.881 -1.656 1.00 65.25 H new ATOM 0 HG3 LYS A 32 7.777 -23.287 -2.329 1.00 65.25 H new ATOM 0 HD2 LYS A 32 8.734 -24.870 -3.865 1.00 21.41 H new ATOM 0 HD3 LYS A 32 10.068 -24.056 -3.073 1.00 21.41 H new ATOM 0 HE2 LYS A 32 10.466 -26.486 -3.192 1.00 51.14 H new ATOM 0 HE3 LYS A 32 10.360 -25.950 -1.527 1.00 51.14 H new ATOM 0 HZ1 LYS A 32 9.093 -28.030 -2.144 1.00 52.33 H new ATOM 0 HZ2 LYS A 32 8.219 -26.847 -1.295 1.00 52.33 H new ATOM 0 HZ3 LYS A 32 8.001 -27.026 -2.970 1.00 52.33 H new ATOM 471 N GLY A 33 11.233 -22.222 -1.734 1.00 73.03 N ATOM 472 CA GLY A 33 12.136 -21.783 -2.782 1.00 54.11 C ATOM 473 C GLY A 33 12.023 -22.627 -4.036 1.00 22.41 C ATOM 474 O GLY A 33 12.198 -23.845 -3.991 1.00 74.42 O ATOM 0 H GLY A 33 11.604 -22.953 -1.127 1.00 73.03 H new ATOM 0 HA2 GLY A 33 11.924 -20.742 -3.028 1.00 54.11 H new ATOM 0 HA3 GLY A 33 13.161 -21.821 -2.413 1.00 54.11 H new ATOM 478 N LYS A 34 11.729 -21.981 -5.159 1.00 2.54 N ATOM 479 CA LYS A 34 11.593 -22.679 -6.431 1.00 53.13 C ATOM 480 C LYS A 34 12.893 -23.383 -6.808 1.00 14.32 C ATOM 481 O LYS A 34 13.837 -22.751 -7.283 1.00 63.11 O ATOM 482 CB LYS A 34 11.194 -21.697 -7.535 1.00 52.11 C ATOM 483 CG LYS A 34 10.496 -22.356 -8.712 1.00 54.22 C ATOM 484 CD LYS A 34 10.559 -21.486 -9.956 1.00 64.15 C ATOM 485 CE LYS A 34 9.507 -20.388 -9.924 1.00 24.14 C ATOM 486 NZ LYS A 34 8.153 -20.907 -10.262 1.00 21.15 N ATOM 0 H LYS A 34 11.580 -20.973 -5.214 1.00 2.54 H new ATOM 0 HA LYS A 34 10.812 -23.431 -6.322 1.00 53.13 H new ATOM 0 HB2 LYS A 34 10.537 -20.936 -7.113 1.00 52.11 H new ATOM 0 HB3 LYS A 34 12.086 -21.184 -7.893 1.00 52.11 H new ATOM 0 HG2 LYS A 34 10.960 -23.321 -8.918 1.00 54.22 H new ATOM 0 HG3 LYS A 34 9.455 -22.551 -8.456 1.00 54.22 H new ATOM 0 HD2 LYS A 34 11.550 -21.039 -10.039 1.00 64.15 H new ATOM 0 HD3 LYS A 34 10.413 -22.105 -10.841 1.00 64.15 H new ATOM 0 HE2 LYS A 34 9.485 -19.935 -8.933 1.00 24.14 H new ATOM 0 HE3 LYS A 34 9.781 -19.602 -10.628 1.00 24.14 H new ATOM 0 HZ1 LYS A 34 7.484 -20.114 -10.329 1.00 21.15 H new ATOM 0 HZ2 LYS A 34 8.190 -21.407 -11.173 1.00 21.15 H new ATOM 0 HZ3 LYS A 34 7.838 -21.564 -9.520 1.00 21.15 H new ATOM 500 N LEU A 35 12.934 -24.693 -6.594 1.00 72.11 N ATOM 501 CA LEU A 35 14.118 -25.483 -6.913 1.00 32.53 C ATOM 502 C LEU A 35 14.434 -25.413 -8.403 1.00 65.32 C ATOM 503 O LEU A 35 13.624 -24.939 -9.199 1.00 12.03 O ATOM 504 CB LEU A 35 13.912 -26.940 -6.491 1.00 52.55 C ATOM 505 CG LEU A 35 13.101 -27.808 -7.454 1.00 30.33 C ATOM 506 CD1 LEU A 35 13.115 -29.261 -7.003 1.00 1.44 C ATOM 507 CD2 LEU A 35 11.672 -27.295 -7.561 1.00 24.02 C ATOM 0 H LEU A 35 12.161 -25.231 -6.201 1.00 72.11 H new ATOM 0 HA LEU A 35 14.962 -25.067 -6.362 1.00 32.53 H new ATOM 0 HB2 LEU A 35 14.891 -27.400 -6.355 1.00 52.55 H new ATOM 0 HB3 LEU A 35 13.417 -26.950 -5.520 1.00 52.55 H new ATOM 0 HG LEU A 35 13.561 -27.750 -8.440 1.00 30.33 H new ATOM 0 HD11 LEU A 35 12.533 -29.864 -7.700 1.00 1.44 H new ATOM 0 HD12 LEU A 35 14.142 -29.625 -6.979 1.00 1.44 H new ATOM 0 HD13 LEU A 35 12.680 -29.337 -6.007 1.00 1.44 H new ATOM 0 HD21 LEU A 35 11.110 -27.925 -8.251 1.00 24.02 H new ATOM 0 HD22 LEU A 35 11.201 -27.322 -6.578 1.00 24.02 H new ATOM 0 HD23 LEU A 35 11.680 -26.270 -7.931 1.00 24.02 H new