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= -1.51 X(o=-1.5,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.594 K(o=-0.59,f=-3.8!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.334 X(o=-0.33,f=-0.4) USER MOD Single : A 25 SER OG : rot 170:sc= 0.176 USER MOD Single : A 26 SER OG : rot -35:sc= 0.143 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 175:sc= 0.013 (180deg=0.0094) USER MOD Single : A 34 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00744) USER MOD ----------------------------------------------------------------- ATOM 22 N ASP A 3 2.351 -5.854 -0.699 1.00 35.01 N ATOM 23 CA ASP A 3 1.794 -6.888 0.166 1.00 63.21 C ATOM 24 C ASP A 3 2.238 -8.275 -0.291 1.00 15.43 C ATOM 25 O ASP A 3 1.910 -8.711 -1.395 1.00 2.51 O ATOM 26 CB ASP A 3 0.267 -6.806 0.178 1.00 1.32 C ATOM 27 CG ASP A 3 -0.335 -7.413 1.430 1.00 54.31 C ATOM 28 OD1 ASP A 3 0.402 -7.574 2.425 1.00 35.14 O ATOM 29 OD2 ASP A 3 -1.544 -7.726 1.414 1.00 11.44 O ATOM 0 HA ASP A 3 2.166 -6.721 1.177 1.00 63.21 H new ATOM 0 HB2 ASP A 3 -0.039 -5.763 0.100 1.00 1.32 H new ATOM 0 HB3 ASP A 3 -0.129 -7.320 -0.698 1.00 1.32 H new ATOM 34 N CYS A 4 2.985 -8.963 0.565 1.00 21.05 N ATOM 35 CA CYS A 4 3.475 -10.299 0.251 1.00 62.44 C ATOM 36 C CYS A 4 3.806 -11.072 1.525 1.00 50.44 C ATOM 37 O CYS A 4 3.691 -10.544 2.632 1.00 51.35 O ATOM 38 CB CYS A 4 4.714 -10.214 -0.643 1.00 1.40 C ATOM 39 SG CYS A 4 5.950 -8.998 -0.085 1.00 45.51 S ATOM 0 H CYS A 4 3.265 -8.617 1.483 1.00 21.05 H new ATOM 0 HA CYS A 4 2.687 -10.831 -0.281 1.00 62.44 H new ATOM 0 HB2 CYS A 4 5.183 -11.197 -0.691 1.00 1.40 H new ATOM 0 HB3 CYS A 4 4.402 -9.960 -1.656 1.00 1.40 H new ATOM 44 N LEU A 5 4.217 -12.324 1.360 1.00 24.04 N ATOM 45 CA LEU A 5 4.566 -13.170 2.497 1.00 73.13 C ATOM 46 C LEU A 5 6.048 -13.529 2.474 1.00 0.12 C ATOM 47 O LEU A 5 6.705 -13.432 1.439 1.00 70.24 O ATOM 48 CB LEU A 5 3.720 -14.445 2.486 1.00 4.15 C ATOM 49 CG LEU A 5 2.208 -14.247 2.376 1.00 43.25 C ATOM 50 CD1 LEU A 5 1.535 -15.527 1.904 1.00 4.43 C ATOM 51 CD2 LEU A 5 1.630 -13.798 3.710 1.00 51.04 C ATOM 0 H LEU A 5 4.317 -12.776 0.451 1.00 24.04 H new ATOM 0 HA LEU A 5 4.361 -12.612 3.411 1.00 73.13 H new ATOM 0 HB2 LEU A 5 4.046 -15.066 1.652 1.00 4.15 H new ATOM 0 HB3 LEU A 5 3.928 -15.003 3.399 1.00 4.15 H new ATOM 0 HG LEU A 5 2.016 -13.467 1.639 1.00 43.25 H new ATOM 0 HD11 LEU A 5 0.459 -15.367 1.832 1.00 4.43 H new ATOM 0 HD12 LEU A 5 1.927 -15.805 0.926 1.00 4.43 H new ATOM 0 HD13 LEU A 5 1.736 -16.328 2.616 1.00 4.43 H new ATOM 0 HD21 LEU A 5 0.553 -13.662 3.613 1.00 51.04 H new ATOM 0 HD22 LEU A 5 1.833 -14.555 4.468 1.00 51.04 H new ATOM 0 HD23 LEU A 5 2.089 -12.855 4.007 1.00 51.04 H new ATOM 63 N GLY A 6 6.568 -13.946 3.625 1.00 64.04 N ATOM 64 CA GLY A 6 7.969 -14.315 3.715 1.00 71.34 C ATOM 65 C GLY A 6 8.217 -15.752 3.302 1.00 63.53 C ATOM 66 O GLY A 6 7.548 -16.274 2.410 1.00 34.51 O ATOM 0 H GLY A 6 6.044 -14.035 4.496 1.00 64.04 H new ATOM 0 HA2 GLY A 6 8.558 -13.651 3.082 1.00 71.34 H new ATOM 0 HA3 GLY A 6 8.315 -14.169 4.738 1.00 71.34 H new ATOM 70 N PHE A 7 9.184 -16.394 3.950 1.00 72.11 N ATOM 71 CA PHE A 7 9.521 -17.779 3.643 1.00 20.32 C ATOM 72 C PHE A 7 8.757 -18.739 4.551 1.00 54.15 C ATOM 73 O PHE A 7 8.405 -18.395 5.679 1.00 21.31 O ATOM 74 CB PHE A 7 11.027 -18.006 3.796 1.00 54.43 C ATOM 75 CG PHE A 7 11.635 -18.775 2.658 1.00 23.15 C ATOM 76 CD1 PHE A 7 11.353 -20.120 2.485 1.00 21.53 C ATOM 77 CD2 PHE A 7 12.490 -18.153 1.763 1.00 62.11 C ATOM 78 CE1 PHE A 7 11.911 -20.832 1.440 1.00 43.54 C ATOM 79 CE2 PHE A 7 13.051 -18.859 0.715 1.00 11.21 C ATOM 80 CZ PHE A 7 12.762 -20.200 0.554 1.00 2.20 C ATOM 0 H PHE A 7 9.748 -15.977 4.691 1.00 72.11 H new ATOM 0 HA PHE A 7 9.233 -17.976 2.610 1.00 20.32 H new ATOM 0 HB2 PHE A 7 11.526 -17.040 3.879 1.00 54.43 H new ATOM 0 HB3 PHE A 7 11.213 -18.542 4.727 1.00 54.43 H new ATOM 0 HD1 PHE A 7 10.689 -20.619 3.175 1.00 21.53 H new ATOM 0 HD2 PHE A 7 12.721 -17.105 1.885 1.00 62.11 H new ATOM 0 HE1 PHE A 7 11.682 -21.880 1.316 1.00 43.54 H new ATOM 0 HE2 PHE A 7 13.715 -18.362 0.023 1.00 11.21 H new ATOM 0 HZ PHE A 7 13.201 -20.754 -0.263 1.00 2.20 H new ATOM 90 N TRP A 8 8.503 -19.942 4.049 1.00 52.13 N ATOM 91 CA TRP A 8 7.779 -20.952 4.813 1.00 5.31 C ATOM 92 C TRP A 8 6.451 -20.402 5.321 1.00 60.02 C ATOM 93 O TRP A 8 5.940 -20.841 6.351 1.00 22.01 O ATOM 94 CB TRP A 8 8.629 -21.435 5.990 1.00 75.31 C ATOM 95 CG TRP A 8 10.056 -21.704 5.621 1.00 22.13 C ATOM 96 CD1 TRP A 8 11.162 -21.062 6.102 1.00 34.44 C ATOM 97 CD2 TRP A 8 10.531 -22.684 4.692 1.00 25.54 C ATOM 98 NE1 TRP A 8 12.296 -21.585 5.528 1.00 15.14 N ATOM 99 CE2 TRP A 8 11.936 -22.582 4.661 1.00 40.24 C ATOM 100 CE3 TRP A 8 9.908 -23.640 3.886 1.00 33.31 C ATOM 101 CZ2 TRP A 8 12.724 -23.398 3.853 1.00 34.22 C ATOM 102 CZ3 TRP A 8 10.691 -24.450 3.085 1.00 12.52 C ATOM 103 CH2 TRP A 8 12.086 -24.325 3.074 1.00 64.20 C ATOM 0 H TRP A 8 8.787 -20.242 3.117 1.00 52.13 H new ATOM 0 HA TRP A 8 7.573 -21.794 4.152 1.00 5.31 H new ATOM 0 HB2 TRP A 8 8.601 -20.686 6.781 1.00 75.31 H new ATOM 0 HB3 TRP A 8 8.189 -22.345 6.397 1.00 75.31 H new ATOM 0 HD1 TRP A 8 11.147 -20.261 6.827 1.00 34.44 H new ATOM 0 HE1 TRP A 8 13.251 -21.280 5.717 1.00 15.14 H new ATOM 0 HE3 TRP A 8 8.833 -23.744 3.889 1.00 33.31 H new ATOM 0 HZ2 TRP A 8 13.800 -23.303 3.842 1.00 34.22 H new ATOM 0 HZ3 TRP A 8 10.219 -25.192 2.457 1.00 12.52 H new ATOM 0 HH2 TRP A 8 12.670 -24.973 2.438 1.00 64.20 H new ATOM 114 N SER A 9 5.896 -19.439 4.591 1.00 22.43 N ATOM 115 CA SER A 9 4.628 -18.827 4.971 1.00 61.45 C ATOM 116 C SER A 9 3.468 -19.470 4.217 1.00 33.41 C ATOM 117 O SER A 9 3.442 -19.480 2.987 1.00 74.12 O ATOM 118 CB SER A 9 4.660 -17.323 4.693 1.00 63.21 C ATOM 119 OG SER A 9 3.874 -16.614 5.634 1.00 14.13 O ATOM 0 H SER A 9 6.304 -19.066 3.734 1.00 22.43 H new ATOM 0 HA SER A 9 4.480 -18.989 6.039 1.00 61.45 H new ATOM 0 HB2 SER A 9 5.689 -16.965 4.730 1.00 63.21 H new ATOM 0 HB3 SER A 9 4.291 -17.128 3.686 1.00 63.21 H new ATOM 0 HG SER A 9 4.037 -15.652 5.538 1.00 14.13 H new ATOM 125 N ALA A 10 2.509 -20.007 4.965 1.00 4.14 N ATOM 126 CA ALA A 10 1.345 -20.650 4.370 1.00 61.43 C ATOM 127 C ALA A 10 0.685 -19.743 3.337 1.00 61.44 C ATOM 128 O ALA A 10 0.547 -18.539 3.551 1.00 40.31 O ATOM 129 CB ALA A 10 0.346 -21.038 5.450 1.00 51.13 C ATOM 0 H ALA A 10 2.516 -20.009 5.985 1.00 4.14 H new ATOM 0 HA ALA A 10 1.681 -21.553 3.860 1.00 61.43 H new ATOM 0 HB1 ALA A 10 -0.519 -21.517 4.991 1.00 51.13 H new ATOM 0 HB2 ALA A 10 0.816 -21.730 6.149 1.00 51.13 H new ATOM 0 HB3 ALA A 10 0.024 -20.145 5.985 1.00 51.13 H new ATOM 135 N CYS A 11 0.279 -20.329 2.215 1.00 65.20 N ATOM 136 CA CYS A 11 -0.365 -19.574 1.147 1.00 31.33 C ATOM 137 C CYS A 11 -1.308 -20.465 0.344 1.00 63.44 C ATOM 138 O CYS A 11 -1.511 -21.632 0.677 1.00 3.14 O ATOM 139 CB CYS A 11 0.687 -18.960 0.222 1.00 72.14 C ATOM 140 SG CYS A 11 1.920 -20.150 -0.396 1.00 21.35 S ATOM 0 H CYS A 11 0.385 -21.325 2.022 1.00 65.20 H new ATOM 0 HA CYS A 11 -0.949 -18.774 1.602 1.00 31.33 H new ATOM 0 HB2 CYS A 11 0.184 -18.500 -0.628 1.00 72.14 H new ATOM 0 HB3 CYS A 11 1.204 -18.162 0.756 1.00 72.14 H new ATOM 145 N ASN A 12 -1.880 -19.906 -0.718 1.00 34.44 N ATOM 146 CA ASN A 12 -2.802 -20.650 -1.569 1.00 42.23 C ATOM 147 C ASN A 12 -2.167 -20.952 -2.923 1.00 72.33 C ATOM 148 O ASN A 12 -1.464 -20.126 -3.506 1.00 32.22 O ATOM 149 CB ASN A 12 -4.097 -19.860 -1.766 1.00 34.13 C ATOM 150 CG ASN A 12 -5.329 -20.741 -1.685 1.00 53.11 C ATOM 151 OD1 ASN A 12 -5.589 -21.372 -0.661 1.00 24.34 O ATOM 152 ND2 ASN A 12 -6.095 -20.787 -2.769 1.00 33.11 N ATOM 0 H ASN A 12 -1.721 -18.941 -1.009 1.00 34.44 H new ATOM 0 HA ASN A 12 -3.032 -21.594 -1.076 1.00 42.23 H new ATOM 0 HB2 ASN A 12 -4.162 -19.079 -1.009 1.00 34.13 H new ATOM 0 HB3 ASN A 12 -4.072 -19.363 -2.736 1.00 34.13 H new ATOM 0 HD21 ASN A 12 -6.937 -21.362 -2.774 1.00 33.11 H new ATOM 0 HD22 ASN A 12 -5.841 -20.247 -3.596 1.00 33.11 H new ATOM 159 N PRO A 13 -2.420 -22.165 -3.438 1.00 14.22 N ATOM 160 CA PRO A 13 -1.884 -22.604 -4.730 1.00 35.35 C ATOM 161 C PRO A 13 -2.520 -21.866 -5.902 1.00 53.14 C ATOM 162 O PRO A 13 -1.970 -21.837 -7.003 1.00 41.24 O ATOM 163 CB PRO A 13 -2.244 -24.091 -4.775 1.00 74.44 C ATOM 164 CG PRO A 13 -3.433 -24.221 -3.887 1.00 31.11 C ATOM 165 CD PRO A 13 -3.250 -23.200 -2.798 1.00 42.04 C ATOM 0 HA PRO A 13 -0.816 -22.407 -4.817 1.00 35.35 H new ATOM 0 HB2 PRO A 13 -2.472 -24.412 -5.791 1.00 74.44 H new ATOM 0 HB3 PRO A 13 -1.418 -24.709 -4.423 1.00 74.44 H new ATOM 0 HG2 PRO A 13 -4.355 -24.041 -4.440 1.00 31.11 H new ATOM 0 HG3 PRO A 13 -3.502 -25.226 -3.472 1.00 31.11 H new ATOM 0 HD2 PRO A 13 -4.205 -22.797 -2.460 1.00 42.04 H new ATOM 0 HD3 PRO A 13 -2.757 -23.627 -1.925 1.00 42.04 H new ATOM 173 N LYS A 14 -3.683 -21.269 -5.660 1.00 25.40 N ATOM 174 CA LYS A 14 -4.394 -20.529 -6.695 1.00 44.32 C ATOM 175 C LYS A 14 -4.069 -19.040 -6.620 1.00 24.22 C ATOM 176 O LYS A 14 -4.264 -18.303 -7.585 1.00 63.33 O ATOM 177 CB LYS A 14 -5.903 -20.740 -6.557 1.00 0.34 C ATOM 178 CG LYS A 14 -6.300 -22.196 -6.386 1.00 15.41 C ATOM 179 CD LYS A 14 -7.803 -22.382 -6.510 1.00 14.41 C ATOM 180 CE LYS A 14 -8.497 -22.224 -5.166 1.00 33.15 C ATOM 181 NZ LYS A 14 -9.898 -22.728 -5.202 1.00 11.00 N ATOM 0 H LYS A 14 -4.153 -21.284 -4.755 1.00 25.40 H new ATOM 0 HA LYS A 14 -4.068 -20.906 -7.664 1.00 44.32 H new ATOM 0 HB2 LYS A 14 -6.264 -20.171 -5.701 1.00 0.34 H new ATOM 0 HB3 LYS A 14 -6.400 -20.338 -7.440 1.00 0.34 H new ATOM 0 HG2 LYS A 14 -5.794 -22.803 -7.137 1.00 15.41 H new ATOM 0 HG3 LYS A 14 -5.967 -22.553 -5.411 1.00 15.41 H new ATOM 0 HD2 LYS A 14 -8.204 -21.654 -7.215 1.00 14.41 H new ATOM 0 HD3 LYS A 14 -8.016 -23.371 -6.917 1.00 14.41 H new ATOM 0 HE2 LYS A 14 -7.937 -22.763 -4.402 1.00 33.15 H new ATOM 0 HE3 LYS A 14 -8.497 -21.173 -4.879 1.00 33.15 H new ATOM 0 HZ1 LYS A 14 -10.336 -22.602 -4.267 1.00 11.00 H new ATOM 0 HZ2 LYS A 14 -10.440 -22.196 -5.913 1.00 11.00 H new ATOM 0 HZ3 LYS A 14 -9.897 -23.738 -5.451 1.00 11.00 H new ATOM 195 N ASN A 15 -3.571 -18.606 -5.467 1.00 2.53 N ATOM 196 CA ASN A 15 -3.218 -17.205 -5.266 1.00 42.22 C ATOM 197 C ASN A 15 -1.921 -17.079 -4.472 1.00 51.22 C ATOM 198 O ASN A 15 -1.941 -16.935 -3.250 1.00 13.53 O ATOM 199 CB ASN A 15 -4.347 -16.472 -4.540 1.00 11.44 C ATOM 200 CG ASN A 15 -4.227 -14.964 -4.656 1.00 71.44 C ATOM 201 OD1 ASN A 15 -3.139 -14.405 -4.521 1.00 42.10 O ATOM 202 ND2 ASN A 15 -5.349 -14.299 -4.909 1.00 24.53 N ATOM 0 H ASN A 15 -3.403 -19.204 -4.658 1.00 2.53 H new ATOM 0 HA ASN A 15 -3.069 -16.750 -6.245 1.00 42.22 H new ATOM 0 HB2 ASN A 15 -5.306 -16.790 -4.950 1.00 11.44 H new ATOM 0 HB3 ASN A 15 -4.341 -16.754 -3.487 1.00 11.44 H new ATOM 0 HD21 ASN A 15 -5.331 -13.283 -4.999 1.00 24.53 H new ATOM 0 HD22 ASN A 15 -6.229 -14.804 -5.013 1.00 24.53 H new ATOM 209 N ASP A 16 -0.796 -17.134 -5.176 1.00 4.34 N ATOM 210 CA ASP A 16 0.511 -17.024 -4.537 1.00 61.14 C ATOM 211 C ASP A 16 0.816 -15.576 -4.169 1.00 12.45 C ATOM 212 O ASP A 16 1.028 -14.733 -5.041 1.00 15.44 O ATOM 213 CB ASP A 16 1.601 -17.568 -5.462 1.00 23.21 C ATOM 214 CG ASP A 16 2.993 -17.162 -5.018 1.00 53.42 C ATOM 215 OD1 ASP A 16 3.364 -15.988 -5.230 1.00 62.10 O ATOM 216 OD2 ASP A 16 3.710 -18.017 -4.458 1.00 51.32 O ATOM 0 H ASP A 16 -0.762 -17.254 -6.188 1.00 4.34 H new ATOM 0 HA ASP A 16 0.492 -17.616 -3.622 1.00 61.14 H new ATOM 0 HB2 ASP A 16 1.536 -18.656 -5.495 1.00 23.21 H new ATOM 0 HB3 ASP A 16 1.427 -17.207 -6.476 1.00 23.21 H new ATOM 221 N LYS A 17 0.836 -15.293 -2.870 1.00 55.44 N ATOM 222 CA LYS A 17 1.114 -13.946 -2.384 1.00 63.55 C ATOM 223 C LYS A 17 2.463 -13.893 -1.675 1.00 5.31 C ATOM 224 O LYS A 17 2.679 -13.063 -0.790 1.00 73.35 O ATOM 225 CB LYS A 17 0.007 -13.486 -1.433 1.00 43.15 C ATOM 226 CG LYS A 17 -1.319 -13.222 -2.126 1.00 4.21 C ATOM 227 CD LYS A 17 -1.352 -11.840 -2.758 1.00 71.50 C ATOM 228 CE LYS A 17 -1.806 -10.783 -1.763 1.00 72.23 C ATOM 229 NZ LYS A 17 -3.285 -10.786 -1.587 1.00 40.14 N ATOM 0 H LYS A 17 0.663 -15.979 -2.135 1.00 55.44 H new ATOM 0 HA LYS A 17 1.147 -13.276 -3.243 1.00 63.55 H new ATOM 0 HB2 LYS A 17 -0.139 -14.245 -0.664 1.00 43.15 H new ATOM 0 HB3 LYS A 17 0.330 -12.577 -0.926 1.00 43.15 H new ATOM 0 HG2 LYS A 17 -1.487 -13.978 -2.893 1.00 4.21 H new ATOM 0 HG3 LYS A 17 -2.132 -13.313 -1.405 1.00 4.21 H new ATOM 0 HD2 LYS A 17 -0.360 -11.586 -3.133 1.00 71.50 H new ATOM 0 HD3 LYS A 17 -2.025 -11.847 -3.616 1.00 71.50 H new ATOM 0 HE2 LYS A 17 -1.325 -10.960 -0.801 1.00 72.23 H new ATOM 0 HE3 LYS A 17 -1.483 -9.800 -2.105 1.00 72.23 H new ATOM 0 HZ1 LYS A 17 -3.555 -10.052 -0.901 1.00 40.14 H new ATOM 0 HZ2 LYS A 17 -3.744 -10.592 -2.500 1.00 40.14 H new ATOM 0 HZ3 LYS A 17 -3.591 -11.716 -1.236 1.00 40.14 H new ATOM 243 N CYS A 18 3.370 -14.781 -2.069 1.00 11.11 N ATOM 244 CA CYS A 18 4.699 -14.834 -1.472 1.00 32.31 C ATOM 245 C CYS A 18 5.576 -13.700 -1.994 1.00 13.32 C ATOM 246 O CYS A 18 5.232 -13.033 -2.971 1.00 32.34 O ATOM 247 CB CYS A 18 5.360 -16.182 -1.768 1.00 11.01 C ATOM 248 SG CYS A 18 4.291 -17.621 -1.446 1.00 74.31 S ATOM 0 H CYS A 18 3.208 -15.474 -2.800 1.00 11.11 H new ATOM 0 HA CYS A 18 4.590 -14.718 -0.394 1.00 32.31 H new ATOM 0 HB2 CYS A 18 5.671 -16.200 -2.813 1.00 11.01 H new ATOM 0 HB3 CYS A 18 6.263 -16.272 -1.165 1.00 11.01 H new ATOM 253 N CYS A 19 6.710 -13.486 -1.336 1.00 43.12 N ATOM 254 CA CYS A 19 7.637 -12.433 -1.732 1.00 44.31 C ATOM 255 C CYS A 19 9.007 -13.013 -2.072 1.00 61.31 C ATOM 256 O CYS A 19 9.194 -14.230 -2.072 1.00 43.44 O ATOM 257 CB CYS A 19 7.774 -11.397 -0.614 1.00 35.41 C ATOM 258 SG CYS A 19 7.615 -9.672 -1.175 1.00 51.42 S ATOM 0 H CYS A 19 7.009 -14.028 -0.526 1.00 43.12 H new ATOM 0 HA CYS A 19 7.236 -11.947 -2.622 1.00 44.31 H new ATOM 0 HB2 CYS A 19 7.015 -11.593 0.143 1.00 35.41 H new ATOM 0 HB3 CYS A 19 8.744 -11.523 -0.133 1.00 35.41 H new ATOM 263 N ALA A 20 9.961 -12.134 -2.361 1.00 20.21 N ATOM 264 CA ALA A 20 11.314 -12.559 -2.700 1.00 54.42 C ATOM 265 C ALA A 20 11.301 -13.581 -3.832 1.00 14.41 C ATOM 266 O ALA A 20 12.186 -14.430 -3.924 1.00 34.13 O ATOM 267 CB ALA A 20 12.009 -13.133 -1.475 1.00 63.53 C ATOM 0 H ALA A 20 9.822 -11.124 -2.367 1.00 20.21 H new ATOM 0 HA ALA A 20 11.868 -11.685 -3.042 1.00 54.42 H new ATOM 0 HB1 ALA A 20 13.018 -13.446 -1.743 1.00 63.53 H new ATOM 0 HB2 ALA A 20 12.060 -12.373 -0.696 1.00 63.53 H new ATOM 0 HB3 ALA A 20 11.448 -13.992 -1.107 1.00 63.53 H new ATOM 273 N ASN A 21 10.290 -13.492 -4.691 1.00 64.32 N ATOM 274 CA ASN A 21 10.162 -14.411 -5.817 1.00 11.14 C ATOM 275 C ASN A 21 9.971 -15.844 -5.330 1.00 22.21 C ATOM 276 O ASN A 21 10.385 -16.797 -5.992 1.00 52.24 O ATOM 277 CB ASN A 21 11.397 -14.326 -6.715 1.00 44.31 C ATOM 278 CG ASN A 21 11.946 -12.915 -6.811 1.00 24.31 C ATOM 279 OD1 ASN A 21 11.201 -11.960 -7.029 1.00 74.52 O ATOM 280 ND2 ASN A 21 13.257 -12.778 -6.648 1.00 22.43 N ATOM 0 H ASN A 21 9.549 -12.794 -4.629 1.00 64.32 H new ATOM 0 HA ASN A 21 9.283 -14.121 -6.392 1.00 11.14 H new ATOM 0 HB2 ASN A 21 12.171 -14.989 -6.328 1.00 44.31 H new ATOM 0 HB3 ASN A 21 11.142 -14.683 -7.713 1.00 44.31 H new ATOM 0 HD21 ASN A 21 13.684 -11.853 -6.702 1.00 22.43 H new ATOM 0 HD22 ASN A 21 13.837 -13.598 -6.469 1.00 22.43 H new ATOM 287 N LEU A 22 9.342 -15.990 -4.169 1.00 61.10 N ATOM 288 CA LEU A 22 9.095 -17.307 -3.593 1.00 23.33 C ATOM 289 C LEU A 22 8.069 -18.079 -4.417 1.00 4.41 C ATOM 290 O LEU A 22 7.538 -17.567 -5.402 1.00 72.14 O ATOM 291 CB LEU A 22 8.608 -17.171 -2.149 1.00 63.01 C ATOM 292 CG LEU A 22 9.697 -17.079 -1.079 1.00 70.23 C ATOM 293 CD1 LEU A 22 9.248 -16.182 0.064 1.00 71.32 C ATOM 294 CD2 LEU A 22 10.056 -18.465 -0.563 1.00 74.10 C ATOM 0 H LEU A 22 8.994 -15.213 -3.608 1.00 61.10 H new ATOM 0 HA LEU A 22 10.033 -17.862 -3.603 1.00 23.33 H new ATOM 0 HB2 LEU A 22 7.983 -16.281 -2.080 1.00 63.01 H new ATOM 0 HB3 LEU A 22 7.972 -18.026 -1.919 1.00 63.01 H new ATOM 0 HG LEU A 22 10.587 -16.640 -1.530 1.00 70.23 H new ATOM 0 HD11 LEU A 22 10.036 -16.129 0.816 1.00 71.32 H new ATOM 0 HD12 LEU A 22 9.042 -15.182 -0.318 1.00 71.32 H new ATOM 0 HD13 LEU A 22 8.344 -16.592 0.514 1.00 71.32 H new ATOM 0 HD21 LEU A 22 10.832 -18.380 0.197 1.00 74.10 H new ATOM 0 HD22 LEU A 22 9.172 -18.932 -0.129 1.00 74.10 H new ATOM 0 HD23 LEU A 22 10.421 -19.077 -1.388 1.00 74.10 H new ATOM 306 N VAL A 23 7.794 -19.312 -4.005 1.00 72.23 N ATOM 307 CA VAL A 23 6.829 -20.153 -4.703 1.00 71.42 C ATOM 308 C VAL A 23 5.863 -20.811 -3.724 1.00 3.04 C ATOM 309 O VAL A 23 6.256 -21.231 -2.635 1.00 2.23 O ATOM 310 CB VAL A 23 7.532 -21.248 -5.528 1.00 34.44 C ATOM 311 CG1 VAL A 23 8.460 -22.069 -4.645 1.00 15.13 C ATOM 312 CG2 VAL A 23 6.506 -22.140 -6.212 1.00 24.14 C ATOM 0 H VAL A 23 8.226 -19.751 -3.192 1.00 72.23 H new ATOM 0 HA VAL A 23 6.271 -19.502 -5.377 1.00 71.42 H new ATOM 0 HB VAL A 23 8.134 -20.768 -6.299 1.00 34.44 H new ATOM 0 HG11 VAL A 23 8.948 -22.837 -5.245 1.00 15.13 H new ATOM 0 HG12 VAL A 23 9.216 -21.417 -4.206 1.00 15.13 H new ATOM 0 HG13 VAL A 23 7.883 -22.541 -3.850 1.00 15.13 H new ATOM 0 HG21 VAL A 23 7.020 -22.908 -6.790 1.00 24.14 H new ATOM 0 HG22 VAL A 23 5.876 -22.613 -5.459 1.00 24.14 H new ATOM 0 HG23 VAL A 23 5.887 -21.538 -6.877 1.00 24.14 H new ATOM 322 N CYS A 24 4.597 -20.898 -4.118 1.00 23.12 N ATOM 323 CA CYS A 24 3.574 -21.505 -3.275 1.00 53.25 C ATOM 324 C CYS A 24 3.376 -22.975 -3.633 1.00 23.10 C ATOM 325 O CYS A 24 2.633 -23.306 -4.557 1.00 13.34 O ATOM 326 CB CYS A 24 2.250 -20.751 -3.422 1.00 5.12 C ATOM 327 SG CYS A 24 1.107 -20.976 -2.021 1.00 64.34 S ATOM 0 H CYS A 24 4.255 -20.556 -5.016 1.00 23.12 H new ATOM 0 HA CYS A 24 3.908 -21.443 -2.239 1.00 53.25 H new ATOM 0 HB2 CYS A 24 2.461 -19.688 -3.538 1.00 5.12 H new ATOM 0 HB3 CYS A 24 1.756 -21.080 -4.336 1.00 5.12 H new ATOM 332 N SER A 25 4.047 -23.853 -2.894 1.00 64.25 N ATOM 333 CA SER A 25 3.949 -25.288 -3.135 1.00 71.02 C ATOM 334 C SER A 25 2.509 -25.768 -2.976 1.00 65.03 C ATOM 335 O SER A 25 1.906 -25.616 -1.914 1.00 43.52 O ATOM 336 CB SER A 25 4.862 -26.052 -2.174 1.00 42.32 C ATOM 337 OG SER A 25 4.593 -27.442 -2.211 1.00 72.44 O ATOM 0 H SER A 25 4.664 -23.596 -2.124 1.00 64.25 H new ATOM 0 HA SER A 25 4.268 -25.482 -4.159 1.00 71.02 H new ATOM 0 HB2 SER A 25 5.904 -25.873 -2.438 1.00 42.32 H new ATOM 0 HB3 SER A 25 4.722 -25.678 -1.160 1.00 42.32 H new ATOM 0 HG SER A 25 5.289 -27.923 -1.716 1.00 72.44 H new ATOM 343 N SER A 26 1.965 -26.349 -4.041 1.00 1.03 N ATOM 344 CA SER A 26 0.595 -26.848 -4.022 1.00 63.41 C ATOM 345 C SER A 26 0.470 -28.056 -3.098 1.00 71.13 C ATOM 346 O SER A 26 -0.635 -28.497 -2.779 1.00 4.31 O ATOM 347 CB SER A 26 0.148 -27.225 -5.436 1.00 1.01 C ATOM 348 OG SER A 26 -1.237 -27.522 -5.471 1.00 31.25 O ATOM 0 H SER A 26 2.452 -26.486 -4.927 1.00 1.03 H new ATOM 0 HA SER A 26 -0.050 -26.055 -3.644 1.00 63.41 H new ATOM 0 HB2 SER A 26 0.365 -26.404 -6.120 1.00 1.01 H new ATOM 0 HB3 SER A 26 0.717 -28.088 -5.783 1.00 1.01 H new ATOM 0 HG SER A 26 -1.498 -27.963 -4.636 1.00 31.25 H new ATOM 354 N LYS A 27 1.610 -28.588 -2.672 1.00 5.42 N ATOM 355 CA LYS A 27 1.631 -29.744 -1.783 1.00 44.44 C ATOM 356 C LYS A 27 1.699 -29.307 -0.324 1.00 4.14 C ATOM 357 O LYS A 27 0.766 -29.535 0.447 1.00 3.11 O ATOM 358 CB LYS A 27 2.824 -30.645 -2.113 1.00 53.43 C ATOM 359 CG LYS A 27 2.506 -31.725 -3.132 1.00 60.14 C ATOM 360 CD LYS A 27 2.838 -31.274 -4.545 1.00 73.10 C ATOM 361 CE LYS A 27 4.318 -31.446 -4.852 1.00 15.41 C ATOM 362 NZ LYS A 27 4.800 -30.439 -5.838 1.00 31.04 N ATOM 0 H LYS A 27 2.533 -28.237 -2.928 1.00 5.42 H new ATOM 0 HA LYS A 27 0.708 -30.304 -1.933 1.00 44.44 H new ATOM 0 HB2 LYS A 27 3.640 -30.029 -2.491 1.00 53.43 H new ATOM 0 HB3 LYS A 27 3.178 -31.115 -1.196 1.00 53.43 H new ATOM 0 HG2 LYS A 27 3.070 -32.627 -2.895 1.00 60.14 H new ATOM 0 HG3 LYS A 27 1.449 -31.984 -3.071 1.00 60.14 H new ATOM 0 HD2 LYS A 27 2.248 -31.848 -5.259 1.00 73.10 H new ATOM 0 HD3 LYS A 27 2.559 -30.228 -4.669 1.00 73.10 H new ATOM 0 HE2 LYS A 27 4.893 -31.356 -3.930 1.00 15.41 H new ATOM 0 HE3 LYS A 27 4.494 -32.449 -5.241 1.00 15.41 H new ATOM 0 HZ1 LYS A 27 5.813 -30.589 -6.021 1.00 31.04 H new ATOM 0 HZ2 LYS A 27 4.269 -30.541 -6.726 1.00 31.04 H new ATOM 0 HZ3 LYS A 27 4.655 -29.482 -5.456 1.00 31.04 H new ATOM 376 N HIS A 28 2.809 -28.677 0.050 1.00 54.30 N ATOM 377 CA HIS A 28 2.997 -28.206 1.418 1.00 52.14 C ATOM 378 C HIS A 28 2.129 -26.982 1.695 1.00 33.43 C ATOM 379 O HIS A 28 1.882 -26.632 2.849 1.00 1.35 O ATOM 380 CB HIS A 28 4.467 -27.869 1.666 1.00 65.23 C ATOM 381 CG HIS A 28 5.195 -28.911 2.459 1.00 51.12 C ATOM 382 ND1 HIS A 28 5.790 -30.014 1.885 1.00 64.22 N ATOM 383 CD2 HIS A 28 5.423 -29.012 3.789 1.00 14.23 C ATOM 384 CE1 HIS A 28 6.351 -30.750 2.828 1.00 3.40 C ATOM 385 NE2 HIS A 28 6.143 -30.163 3.993 1.00 51.00 N ATOM 0 H HIS A 28 3.591 -28.481 -0.575 1.00 54.30 H new ATOM 0 HA HIS A 28 2.696 -29.005 2.096 1.00 52.14 H new ATOM 0 HB2 HIS A 28 4.968 -27.738 0.707 1.00 65.23 H new ATOM 0 HB3 HIS A 28 4.529 -26.916 2.191 1.00 65.23 H new ATOM 0 HD2 HIS A 28 5.099 -28.316 4.549 1.00 14.23 H new ATOM 0 HE1 HIS A 28 6.888 -31.674 2.673 1.00 3.40 H new ATOM 0 HE2 HIS A 28 6.465 -30.509 4.897 1.00 51.00 H new ATOM 393 N LYS A 29 1.668 -26.336 0.630 1.00 43.41 N ATOM 394 CA LYS A 29 0.827 -25.151 0.757 1.00 22.45 C ATOM 395 C LYS A 29 1.535 -24.066 1.563 1.00 55.14 C ATOM 396 O LYS A 29 1.045 -23.637 2.607 1.00 11.14 O ATOM 397 CB LYS A 29 -0.501 -25.513 1.426 1.00 21.41 C ATOM 398 CG LYS A 29 -1.170 -26.738 0.826 1.00 52.42 C ATOM 399 CD LYS A 29 -2.580 -26.922 1.362 1.00 1.21 C ATOM 400 CE LYS A 29 -2.570 -27.514 2.763 1.00 13.00 C ATOM 401 NZ LYS A 29 -2.544 -29.003 2.736 1.00 41.33 N ATOM 0 H LYS A 29 1.863 -26.613 -0.332 1.00 43.41 H new ATOM 0 HA LYS A 29 0.630 -24.766 -0.244 1.00 22.45 H new ATOM 0 HB2 LYS A 29 -0.328 -25.687 2.488 1.00 21.41 H new ATOM 0 HB3 LYS A 29 -1.180 -24.664 1.349 1.00 21.41 H new ATOM 0 HG2 LYS A 29 -1.202 -26.641 -0.259 1.00 52.42 H new ATOM 0 HG3 LYS A 29 -0.576 -27.624 1.050 1.00 52.42 H new ATOM 0 HD2 LYS A 29 -3.094 -25.961 1.376 1.00 1.21 H new ATOM 0 HD3 LYS A 29 -3.142 -27.574 0.694 1.00 1.21 H new ATOM 0 HE2 LYS A 29 -1.700 -27.145 3.307 1.00 13.00 H new ATOM 0 HE3 LYS A 29 -3.452 -27.176 3.306 1.00 13.00 H new ATOM 0 HZ1 LYS A 29 -2.538 -29.368 3.710 1.00 41.33 H new ATOM 0 HZ2 LYS A 29 -3.387 -29.356 2.239 1.00 41.33 H new ATOM 0 HZ3 LYS A 29 -1.689 -29.326 2.240 1.00 41.33 H new ATOM 415 N TRP A 30 2.686 -23.626 1.069 1.00 2.22 N ATOM 416 CA TRP A 30 3.460 -22.589 1.743 1.00 54.21 C ATOM 417 C TRP A 30 4.438 -21.927 0.779 1.00 24.13 C ATOM 418 O TRP A 30 4.646 -22.406 -0.336 1.00 43.42 O ATOM 419 CB TRP A 30 4.217 -23.181 2.933 1.00 43.45 C ATOM 420 CG TRP A 30 5.244 -24.198 2.536 1.00 32.32 C ATOM 421 CD1 TRP A 30 5.445 -24.716 1.289 1.00 62.43 C ATOM 422 CD2 TRP A 30 6.207 -24.822 3.392 1.00 4.21 C ATOM 423 NE1 TRP A 30 6.476 -25.625 1.318 1.00 51.43 N ATOM 424 CE2 TRP A 30 6.961 -25.707 2.596 1.00 11.31 C ATOM 425 CE3 TRP A 30 6.509 -24.717 4.753 1.00 75.43 C ATOM 426 CZ2 TRP A 30 7.994 -26.481 3.118 1.00 75.22 C ATOM 427 CZ3 TRP A 30 7.533 -25.487 5.269 1.00 5.00 C ATOM 428 CH2 TRP A 30 8.267 -26.359 4.453 1.00 14.02 C ATOM 0 H TRP A 30 3.104 -23.970 0.205 1.00 2.22 H new ATOM 0 HA TRP A 30 2.767 -21.830 2.105 1.00 54.21 H new ATOM 0 HB2 TRP A 30 4.706 -22.375 3.481 1.00 43.45 H new ATOM 0 HB3 TRP A 30 3.503 -23.643 3.615 1.00 43.45 H new ATOM 0 HD1 TRP A 30 4.878 -24.451 0.409 1.00 62.43 H new ATOM 0 HE1 TRP A 30 6.823 -26.153 0.517 1.00 51.43 H new ATOM 0 HE3 TRP A 30 5.952 -24.046 5.390 1.00 75.43 H new ATOM 0 HZ2 TRP A 30 8.560 -27.154 2.491 1.00 75.22 H new ATOM 0 HZ3 TRP A 30 7.772 -25.416 6.320 1.00 5.00 H new ATOM 0 HH2 TRP A 30 9.063 -26.946 4.887 1.00 14.02 H new ATOM 439 N CYS A 31 5.038 -20.824 1.216 1.00 72.42 N ATOM 440 CA CYS A 31 5.995 -20.096 0.392 1.00 61.42 C ATOM 441 C CYS A 31 7.392 -20.695 0.524 1.00 64.45 C ATOM 442 O CYS A 31 8.180 -20.283 1.375 1.00 14.45 O ATOM 443 CB CYS A 31 6.022 -18.619 0.789 1.00 30.20 C ATOM 444 SG CYS A 31 4.422 -17.769 0.599 1.00 42.23 S ATOM 0 H CYS A 31 4.878 -20.415 2.137 1.00 72.42 H new ATOM 0 HA CYS A 31 5.679 -20.180 -0.648 1.00 61.42 H new ATOM 0 HB2 CYS A 31 6.343 -18.539 1.828 1.00 30.20 H new ATOM 0 HB3 CYS A 31 6.769 -18.105 0.184 1.00 30.20 H new ATOM 449 N LYS A 32 7.694 -21.671 -0.326 1.00 61.41 N ATOM 450 CA LYS A 32 8.996 -22.327 -0.307 1.00 61.54 C ATOM 451 C LYS A 32 9.876 -21.822 -1.446 1.00 63.21 C ATOM 452 O LYS A 32 9.488 -20.924 -2.192 1.00 61.53 O ATOM 453 CB LYS A 32 8.827 -23.845 -0.414 1.00 1.21 C ATOM 454 CG LYS A 32 8.113 -24.290 -1.678 1.00 70.03 C ATOM 455 CD LYS A 32 9.087 -24.848 -2.702 1.00 23.20 C ATOM 456 CE LYS A 32 9.712 -26.151 -2.225 1.00 14.41 C ATOM 457 NZ LYS A 32 10.394 -26.877 -3.332 1.00 14.23 N ATOM 0 H LYS A 32 7.054 -22.025 -1.037 1.00 61.41 H new ATOM 0 HA LYS A 32 9.482 -22.087 0.639 1.00 61.54 H new ATOM 0 HB2 LYS A 32 9.810 -24.315 -0.377 1.00 1.21 H new ATOM 0 HB3 LYS A 32 8.270 -24.202 0.452 1.00 1.21 H new ATOM 0 HG2 LYS A 32 7.371 -25.049 -1.430 1.00 70.03 H new ATOM 0 HG3 LYS A 32 7.574 -23.446 -2.109 1.00 70.03 H new ATOM 0 HD2 LYS A 32 8.568 -25.016 -3.646 1.00 23.20 H new ATOM 0 HD3 LYS A 32 9.871 -24.116 -2.896 1.00 23.20 H new ATOM 0 HE2 LYS A 32 10.430 -25.941 -1.432 1.00 14.41 H new ATOM 0 HE3 LYS A 32 8.939 -26.788 -1.795 1.00 14.41 H new ATOM 0 HZ1 LYS A 32 10.878 -27.715 -2.951 1.00 14.23 H new ATOM 0 HZ2 LYS A 32 9.690 -27.175 -4.037 1.00 14.23 H new ATOM 0 HZ3 LYS A 32 11.091 -26.249 -3.782 1.00 14.23 H new ATOM 471 N GLY A 33 11.064 -22.407 -1.574 1.00 52.54 N ATOM 472 CA GLY A 33 11.979 -22.003 -2.626 1.00 4.15 C ATOM 473 C GLY A 33 11.849 -22.860 -3.869 1.00 31.11 C ATOM 474 O GLY A 33 11.973 -24.083 -3.805 1.00 64.31 O ATOM 0 H GLY A 33 11.408 -23.152 -0.969 1.00 52.54 H new ATOM 0 HA2 GLY A 33 11.792 -20.961 -2.886 1.00 4.15 H new ATOM 0 HA3 GLY A 33 13.002 -22.060 -2.255 1.00 4.15 H new ATOM 478 N LYS A 34 11.595 -22.218 -5.004 1.00 64.12 N ATOM 479 CA LYS A 34 11.447 -22.928 -6.269 1.00 30.52 C ATOM 480 C LYS A 34 12.760 -23.587 -6.680 1.00 72.41 C ATOM 481 O LYS A 34 13.716 -22.908 -7.056 1.00 23.14 O ATOM 482 CB LYS A 34 10.981 -21.968 -7.365 1.00 73.13 C ATOM 483 CG LYS A 34 10.261 -22.657 -8.512 1.00 22.22 C ATOM 484 CD LYS A 34 10.011 -21.703 -9.667 1.00 43.34 C ATOM 485 CE LYS A 34 8.701 -20.950 -9.495 1.00 1.31 C ATOM 486 NZ LYS A 34 7.525 -21.795 -9.842 1.00 25.52 N ATOM 0 H LYS A 34 11.487 -21.206 -5.074 1.00 64.12 H new ATOM 0 HA LYS A 34 10.697 -23.707 -6.134 1.00 30.52 H new ATOM 0 HB2 LYS A 34 10.317 -21.223 -6.926 1.00 73.13 H new ATOM 0 HB3 LYS A 34 11.845 -21.433 -7.759 1.00 73.13 H new ATOM 0 HG2 LYS A 34 10.854 -23.503 -8.859 1.00 22.22 H new ATOM 0 HG3 LYS A 34 9.311 -23.058 -8.158 1.00 22.22 H new ATOM 0 HD2 LYS A 34 10.834 -20.992 -9.737 1.00 43.34 H new ATOM 0 HD3 LYS A 34 9.991 -22.261 -10.603 1.00 43.34 H new ATOM 0 HE2 LYS A 34 8.611 -20.609 -8.464 1.00 1.31 H new ATOM 0 HE3 LYS A 34 8.708 -20.061 -10.125 1.00 1.31 H new ATOM 0 HZ1 LYS A 34 6.661 -21.217 -9.810 1.00 25.52 H new ATOM 0 HZ2 LYS A 34 7.647 -22.183 -10.799 1.00 25.52 H new ATOM 0 HZ3 LYS A 34 7.445 -22.576 -9.160 1.00 25.52 H new ATOM 500 N LEU A 35 12.799 -24.913 -6.608 1.00 73.33 N ATOM 501 CA LEU A 35 13.994 -25.665 -6.975 1.00 3.51 C ATOM 502 C LEU A 35 15.220 -25.128 -6.243 1.00 44.33 C ATOM 503 O LEU A 35 16.275 -24.923 -6.845 1.00 34.02 O ATOM 504 CB LEU A 35 14.219 -25.598 -8.487 1.00 33.24 C ATOM 505 CG LEU A 35 14.800 -26.855 -9.135 1.00 23.24 C ATOM 506 CD1 LEU A 35 13.688 -27.741 -9.673 1.00 70.44 C ATOM 507 CD2 LEU A 35 15.772 -26.482 -10.244 1.00 63.14 C ATOM 0 H LEU A 35 12.017 -25.490 -6.299 1.00 73.33 H new ATOM 0 HA LEU A 35 13.844 -26.704 -6.682 1.00 3.51 H new ATOM 0 HB2 LEU A 35 13.266 -25.374 -8.966 1.00 33.24 H new ATOM 0 HB3 LEU A 35 14.887 -24.763 -8.698 1.00 33.24 H new ATOM 0 HG LEU A 35 15.345 -27.414 -8.375 1.00 23.24 H new ATOM 0 HD11 LEU A 35 14.121 -28.631 -10.131 1.00 70.44 H new ATOM 0 HD12 LEU A 35 13.031 -28.037 -8.855 1.00 70.44 H new ATOM 0 HD13 LEU A 35 13.114 -27.192 -10.419 1.00 70.44 H new ATOM 0 HD21 LEU A 35 16.176 -27.389 -10.694 1.00 63.14 H new ATOM 0 HD22 LEU A 35 15.251 -25.901 -11.004 1.00 63.14 H new ATOM 0 HD23 LEU A 35 16.587 -25.889 -9.829 1.00 63.14 H new