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 Single : A 9 SER OG : rot 170:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.52 X(o=-1.5,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0048) USER MOD Single : A 15 ASN : amide:sc= -0.0472 K(o=-0.047,f=-2) USER MOD Single : A 17 LYS NZ :NH3+ -166:sc=-0.00243 (180deg=-0.0878) USER MOD Single : A 21 ASN : amide:sc= -0.458 X(o=-0.46,f=-0.18) USER MOD Single : A 25 SER OG : rot 179:sc= 0.261 USER MOD Single : A 26 SER OG : rot 180:sc= 0 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=-0.0068) USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= -0.0207 (180deg=-0.214) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ASP A 3 2.680 -5.756 -0.484 1.00 24.11 N ATOM 23 CA ASP A 3 1.865 -6.809 0.109 1.00 35.33 C ATOM 24 C ASP A 3 2.316 -8.184 -0.374 1.00 50.25 C ATOM 25 O ASP A 3 2.079 -8.558 -1.523 1.00 71.24 O ATOM 26 CB ASP A 3 0.389 -6.594 -0.232 1.00 22.13 C ATOM 27 CG ASP A 3 -0.539 -7.235 0.782 1.00 63.05 C ATOM 28 OD1 ASP A 3 -0.147 -8.258 1.380 1.00 23.13 O ATOM 29 OD2 ASP A 3 -1.657 -6.714 0.975 1.00 13.01 O ATOM 0 HA ASP A 3 1.991 -6.765 1.191 1.00 35.33 H new ATOM 0 HB2 ASP A 3 0.183 -5.525 -0.284 1.00 22.13 H new ATOM 0 HB3 ASP A 3 0.184 -7.006 -1.220 1.00 22.13 H new ATOM 34 N CYS A 4 2.969 -8.931 0.509 1.00 33.41 N ATOM 35 CA CYS A 4 3.455 -10.264 0.173 1.00 3.10 C ATOM 36 C CYS A 4 3.818 -11.044 1.433 1.00 20.51 C ATOM 37 O CYS A 4 3.734 -10.523 2.546 1.00 52.22 O ATOM 38 CB CYS A 4 4.673 -10.168 -0.749 1.00 13.44 C ATOM 39 SG CYS A 4 5.912 -8.942 -0.218 1.00 30.41 S ATOM 0 H CYS A 4 3.174 -8.636 1.464 1.00 33.41 H new ATOM 0 HA CYS A 4 2.656 -10.795 -0.345 1.00 3.10 H new ATOM 0 HB2 CYS A 4 5.148 -11.147 -0.809 1.00 13.44 H new ATOM 0 HB3 CYS A 4 4.336 -9.916 -1.754 1.00 13.44 H new ATOM 44 N LEU A 5 4.222 -12.297 1.251 1.00 52.23 N ATOM 45 CA LEU A 5 4.598 -13.150 2.372 1.00 22.42 C ATOM 46 C LEU A 5 6.085 -13.490 2.324 1.00 54.45 C ATOM 47 O LEU A 5 6.737 -13.321 1.294 1.00 32.11 O ATOM 48 CB LEU A 5 3.769 -14.436 2.361 1.00 44.02 C ATOM 49 CG LEU A 5 2.252 -14.256 2.316 1.00 14.34 C ATOM 50 CD1 LEU A 5 1.576 -15.531 1.835 1.00 5.43 C ATOM 51 CD2 LEU A 5 1.722 -13.853 3.685 1.00 21.41 C ATOM 0 H LEU A 5 4.297 -12.744 0.337 1.00 52.23 H new ATOM 0 HA LEU A 5 4.399 -12.604 3.294 1.00 22.42 H new ATOM 0 HB2 LEU A 5 4.070 -15.031 1.499 1.00 44.02 H new ATOM 0 HB3 LEU A 5 4.020 -15.014 3.250 1.00 44.02 H new ATOM 0 HG LEU A 5 2.021 -13.459 1.609 1.00 14.34 H new ATOM 0 HD11 LEU A 5 0.496 -15.383 1.810 1.00 5.43 H new ATOM 0 HD12 LEU A 5 1.932 -15.776 0.835 1.00 5.43 H new ATOM 0 HD13 LEU A 5 1.814 -16.348 2.516 1.00 5.43 H new ATOM 0 HD21 LEU A 5 0.640 -13.729 3.634 1.00 21.41 H new ATOM 0 HD22 LEU A 5 1.965 -14.628 4.412 1.00 21.41 H new ATOM 0 HD23 LEU A 5 2.181 -12.913 3.990 1.00 21.41 H new ATOM 63 N GLY A 6 6.614 -13.971 3.444 1.00 33.04 N ATOM 64 CA GLY A 6 8.019 -14.329 3.508 1.00 52.45 C ATOM 65 C GLY A 6 8.269 -15.768 3.104 1.00 24.00 C ATOM 66 O GLY A 6 7.519 -16.338 2.312 1.00 34.21 O ATOM 0 H GLY A 6 6.095 -14.119 4.309 1.00 33.04 H new ATOM 0 HA2 GLY A 6 8.589 -13.667 2.856 1.00 52.45 H new ATOM 0 HA3 GLY A 6 8.385 -14.171 4.522 1.00 52.45 H new ATOM 70 N PHE A 7 9.329 -16.357 3.648 1.00 31.50 N ATOM 71 CA PHE A 7 9.678 -17.739 3.338 1.00 44.10 C ATOM 72 C PHE A 7 8.939 -18.706 4.257 1.00 34.51 C ATOM 73 O PHE A 7 8.610 -18.370 5.395 1.00 64.12 O ATOM 74 CB PHE A 7 11.189 -17.947 3.469 1.00 14.12 C ATOM 75 CG PHE A 7 11.790 -18.713 2.326 1.00 72.31 C ATOM 76 CD1 PHE A 7 11.509 -20.059 2.153 1.00 52.12 C ATOM 77 CD2 PHE A 7 12.636 -18.088 1.425 1.00 63.14 C ATOM 78 CE1 PHE A 7 12.060 -20.767 1.101 1.00 21.15 C ATOM 79 CE2 PHE A 7 13.190 -18.791 0.371 1.00 1.13 C ATOM 80 CZ PHE A 7 12.903 -20.132 0.210 1.00 33.32 C ATOM 0 H PHE A 7 9.961 -15.899 4.305 1.00 31.50 H new ATOM 0 HA PHE A 7 9.378 -17.942 2.310 1.00 44.10 H new ATOM 0 HB2 PHE A 7 11.677 -16.975 3.541 1.00 14.12 H new ATOM 0 HB3 PHE A 7 11.395 -18.476 4.399 1.00 14.12 H new ATOM 0 HD1 PHE A 7 10.852 -20.561 2.848 1.00 52.12 H new ATOM 0 HD2 PHE A 7 12.866 -17.040 1.547 1.00 63.14 H new ATOM 0 HE1 PHE A 7 11.832 -21.815 0.976 1.00 21.15 H new ATOM 0 HE2 PHE A 7 13.847 -18.292 -0.326 1.00 1.13 H new ATOM 0 HZ PHE A 7 13.337 -20.683 -0.611 1.00 33.32 H new ATOM 90 N TRP A 8 8.679 -19.908 3.755 1.00 65.31 N ATOM 91 CA TRP A 8 7.978 -20.925 4.530 1.00 32.21 C ATOM 92 C TRP A 8 6.669 -20.377 5.088 1.00 72.50 C ATOM 93 O TRP A 8 6.207 -20.805 6.146 1.00 70.32 O ATOM 94 CB TRP A 8 8.863 -21.426 5.672 1.00 22.42 C ATOM 95 CG TRP A 8 10.277 -21.696 5.253 1.00 33.44 C ATOM 96 CD1 TRP A 8 11.400 -21.060 5.700 1.00 34.44 C ATOM 97 CD2 TRP A 8 10.717 -22.672 4.303 1.00 63.03 C ATOM 98 NE1 TRP A 8 12.512 -21.582 5.085 1.00 72.03 N ATOM 99 CE2 TRP A 8 12.120 -22.573 4.223 1.00 2.45 C ATOM 100 CE3 TRP A 8 10.064 -23.621 3.512 1.00 32.23 C ATOM 101 CZ2 TRP A 8 12.878 -23.386 3.385 1.00 54.23 C ATOM 102 CZ3 TRP A 8 10.817 -24.427 2.680 1.00 31.31 C ATOM 103 CH2 TRP A 8 12.212 -24.306 2.622 1.00 73.31 C ATOM 0 H TRP A 8 8.943 -20.202 2.815 1.00 65.31 H new ATOM 0 HA TRP A 8 7.748 -21.758 3.866 1.00 32.21 H new ATOM 0 HB2 TRP A 8 8.864 -20.687 6.473 1.00 22.42 H new ATOM 0 HB3 TRP A 8 8.432 -22.339 6.082 1.00 22.42 H new ATOM 0 HD1 TRP A 8 11.412 -20.264 6.430 1.00 34.44 H new ATOM 0 HE1 TRP A 8 13.473 -21.281 5.244 1.00 72.03 H new ATOM 0 HE3 TRP A 8 8.989 -23.723 3.550 1.00 32.23 H new ATOM 0 HZ2 TRP A 8 13.953 -23.294 3.339 1.00 54.23 H new ATOM 0 HZ3 TRP A 8 10.322 -25.163 2.064 1.00 31.31 H new ATOM 0 HH2 TRP A 8 12.772 -24.952 1.962 1.00 73.31 H new ATOM 114 N SER A 9 6.075 -19.429 4.370 1.00 22.21 N ATOM 115 CA SER A 9 4.820 -18.821 4.796 1.00 4.32 C ATOM 116 C SER A 9 3.634 -19.472 4.092 1.00 61.01 C ATOM 117 O SER A 9 3.561 -19.490 2.864 1.00 61.34 O ATOM 118 CB SER A 9 4.835 -17.318 4.511 1.00 42.24 C ATOM 119 OG SER A 9 4.032 -16.614 5.442 1.00 5.33 O ATOM 0 H SER A 9 6.443 -19.065 3.491 1.00 22.21 H new ATOM 0 HA SER A 9 4.714 -18.979 5.869 1.00 4.32 H new ATOM 0 HB2 SER A 9 5.859 -16.947 4.555 1.00 42.24 H new ATOM 0 HB3 SER A 9 4.472 -17.133 3.500 1.00 42.24 H new ATOM 0 HG SER A 9 4.183 -15.651 5.342 1.00 5.33 H new ATOM 125 N ALA A 10 2.707 -20.006 4.880 1.00 54.11 N ATOM 126 CA ALA A 10 1.522 -20.657 4.333 1.00 3.34 C ATOM 127 C ALA A 10 0.821 -19.759 3.320 1.00 15.54 C ATOM 128 O ALA A 10 0.681 -18.554 3.535 1.00 33.11 O ATOM 129 CB ALA A 10 0.566 -21.040 5.453 1.00 4.24 C ATOM 0 H ALA A 10 2.753 -20.001 5.899 1.00 54.11 H new ATOM 0 HA ALA A 10 1.841 -21.563 3.817 1.00 3.34 H new ATOM 0 HB1 ALA A 10 -0.314 -21.525 5.030 1.00 4.24 H new ATOM 0 HB2 ALA A 10 1.064 -21.726 6.138 1.00 4.24 H new ATOM 0 HB3 ALA A 10 0.262 -20.144 5.994 1.00 4.24 H new ATOM 135 N CYS A 11 0.381 -20.351 2.215 1.00 21.54 N ATOM 136 CA CYS A 11 -0.305 -19.605 1.168 1.00 74.42 C ATOM 137 C CYS A 11 -1.261 -20.509 0.393 1.00 2.25 C ATOM 138 O CYS A 11 -1.437 -21.678 0.732 1.00 21.31 O ATOM 139 CB CYS A 11 0.710 -18.978 0.210 1.00 31.43 C ATOM 140 SG CYS A 11 1.943 -20.152 -0.439 1.00 74.02 S ATOM 0 H CYS A 11 0.488 -21.347 2.022 1.00 21.54 H new ATOM 0 HA CYS A 11 -0.885 -18.813 1.642 1.00 74.42 H new ATOM 0 HB2 CYS A 11 0.175 -18.530 -0.627 1.00 31.43 H new ATOM 0 HB3 CYS A 11 1.229 -18.170 0.726 1.00 31.43 H new ATOM 145 N ASN A 12 -1.875 -19.957 -0.648 1.00 42.21 N ATOM 146 CA ASN A 12 -2.813 -20.712 -1.471 1.00 24.22 C ATOM 147 C ASN A 12 -2.211 -21.019 -2.839 1.00 32.11 C ATOM 148 O ASN A 12 -1.530 -20.192 -3.445 1.00 3.22 O ATOM 149 CB ASN A 12 -4.119 -19.933 -1.639 1.00 5.24 C ATOM 150 CG ASN A 12 -5.341 -20.822 -1.525 1.00 35.42 C ATOM 151 OD1 ASN A 12 -5.581 -21.437 -0.485 1.00 61.45 O ATOM 152 ND2 ASN A 12 -6.122 -20.895 -2.597 1.00 12.55 N ATOM 0 H ASN A 12 -1.740 -18.990 -0.942 1.00 42.21 H new ATOM 0 HA ASN A 12 -3.023 -21.655 -0.966 1.00 24.22 H new ATOM 0 HB2 ASN A 12 -4.171 -19.150 -0.883 1.00 5.24 H new ATOM 0 HB3 ASN A 12 -4.122 -19.439 -2.611 1.00 5.24 H new ATOM 0 HD21 ASN A 12 -6.959 -21.478 -2.580 1.00 12.55 H new ATOM 0 HD22 ASN A 12 -5.885 -20.368 -3.438 1.00 12.55 H new ATOM 159 N PRO A 13 -2.469 -22.237 -3.339 1.00 3.12 N ATOM 160 CA PRO A 13 -1.963 -22.681 -4.641 1.00 72.11 C ATOM 161 C PRO A 13 -2.635 -21.955 -5.802 1.00 22.22 C ATOM 162 O PRO A 13 -2.125 -21.950 -6.923 1.00 12.34 O ATOM 163 CB PRO A 13 -2.313 -24.171 -4.668 1.00 32.01 C ATOM 164 CG PRO A 13 -3.477 -24.303 -3.748 1.00 74.30 C ATOM 165 CD PRO A 13 -3.274 -23.274 -2.671 1.00 45.32 C ATOM 0 HA PRO A 13 -0.898 -22.477 -4.756 1.00 72.11 H new ATOM 0 HB2 PRO A 13 -2.566 -24.500 -5.676 1.00 32.01 H new ATOM 0 HB3 PRO A 13 -1.474 -24.781 -4.334 1.00 32.01 H new ATOM 0 HG2 PRO A 13 -4.414 -24.133 -4.278 1.00 74.30 H new ATOM 0 HG3 PRO A 13 -3.528 -25.306 -3.324 1.00 74.30 H new ATOM 0 HD2 PRO A 13 -4.223 -22.876 -2.311 1.00 45.32 H new ATOM 0 HD3 PRO A 13 -2.755 -23.692 -1.808 1.00 45.32 H new ATOM 173 N LYS A 14 -3.781 -21.343 -5.527 1.00 13.44 N ATOM 174 CA LYS A 14 -4.523 -20.611 -6.547 1.00 62.41 C ATOM 175 C LYS A 14 -4.213 -19.119 -6.481 1.00 22.43 C ATOM 176 O LYS A 14 -4.442 -18.385 -7.441 1.00 30.13 O ATOM 177 CB LYS A 14 -6.026 -20.839 -6.375 1.00 54.23 C ATOM 178 CG LYS A 14 -6.401 -22.295 -6.160 1.00 4.14 C ATOM 179 CD LYS A 14 -7.908 -22.481 -6.105 1.00 63.33 C ATOM 180 CE LYS A 14 -8.288 -23.713 -5.298 1.00 53.02 C ATOM 181 NZ LYS A 14 -7.784 -24.965 -5.926 1.00 65.41 N ATOM 0 H LYS A 14 -4.217 -21.339 -4.605 1.00 13.44 H new ATOM 0 HA LYS A 14 -4.214 -20.985 -7.523 1.00 62.41 H new ATOM 0 HB2 LYS A 14 -6.379 -20.253 -5.526 1.00 54.23 H new ATOM 0 HB3 LYS A 14 -6.545 -20.466 -7.258 1.00 54.23 H new ATOM 0 HG2 LYS A 14 -5.988 -22.901 -6.967 1.00 4.14 H new ATOM 0 HG3 LYS A 14 -5.955 -22.653 -5.232 1.00 4.14 H new ATOM 0 HD2 LYS A 14 -8.369 -21.598 -5.662 1.00 63.33 H new ATOM 0 HD3 LYS A 14 -8.302 -22.572 -7.117 1.00 63.33 H new ATOM 0 HE2 LYS A 14 -7.885 -23.625 -4.289 1.00 53.02 H new ATOM 0 HE3 LYS A 14 -9.373 -23.765 -5.204 1.00 53.02 H new ATOM 0 HZ1 LYS A 14 -8.093 -25.784 -5.364 1.00 65.41 H new ATOM 0 HZ2 LYS A 14 -8.162 -25.045 -6.892 1.00 65.41 H new ATOM 0 HZ3 LYS A 14 -6.745 -24.942 -5.962 1.00 65.41 H new ATOM 195 N ASN A 15 -3.689 -18.679 -5.341 1.00 40.54 N ATOM 196 CA ASN A 15 -3.347 -17.274 -5.151 1.00 5.22 C ATOM 197 C ASN A 15 -2.029 -17.133 -4.395 1.00 2.20 C ATOM 198 O ASN A 15 -2.014 -17.012 -3.170 1.00 22.12 O ATOM 199 CB ASN A 15 -4.463 -16.554 -4.391 1.00 44.21 C ATOM 200 CG ASN A 15 -4.358 -15.045 -4.503 1.00 74.15 C ATOM 201 OD1 ASN A 15 -3.356 -14.515 -4.983 1.00 1.14 O ATOM 202 ND2 ASN A 15 -5.397 -14.346 -4.061 1.00 1.14 N ATOM 0 H ASN A 15 -3.492 -19.274 -4.536 1.00 40.54 H new ATOM 0 HA ASN A 15 -3.233 -16.817 -6.134 1.00 5.22 H new ATOM 0 HB2 ASN A 15 -5.429 -16.878 -4.777 1.00 44.21 H new ATOM 0 HB3 ASN A 15 -4.427 -16.841 -3.340 1.00 44.21 H new ATOM 0 HD21 ASN A 15 -5.385 -13.327 -4.112 1.00 1.14 H new ATOM 0 HD22 ASN A 15 -6.207 -14.828 -3.671 1.00 1.14 H new ATOM 209 N ASP A 16 -0.925 -17.149 -5.134 1.00 1.42 N ATOM 210 CA ASP A 16 0.398 -17.021 -4.534 1.00 43.22 C ATOM 211 C ASP A 16 0.699 -15.566 -4.186 1.00 61.33 C ATOM 212 O ASP A 16 0.877 -14.729 -5.071 1.00 43.20 O ATOM 213 CB ASP A 16 1.467 -17.562 -5.485 1.00 71.22 C ATOM 214 CG ASP A 16 2.867 -17.146 -5.079 1.00 63.35 C ATOM 215 OD1 ASP A 16 3.227 -15.972 -5.307 1.00 75.54 O ATOM 216 OD2 ASP A 16 3.604 -17.995 -4.535 1.00 23.02 O ATOM 0 H ASP A 16 -0.920 -17.249 -6.149 1.00 1.42 H new ATOM 0 HA ASP A 16 0.411 -17.606 -3.614 1.00 43.22 H new ATOM 0 HB2 ASP A 16 1.408 -18.650 -5.512 1.00 71.22 H new ATOM 0 HB3 ASP A 16 1.264 -17.206 -6.495 1.00 71.22 H new ATOM 221 N LYS A 17 0.753 -15.272 -2.892 1.00 22.03 N ATOM 222 CA LYS A 17 1.032 -13.919 -2.425 1.00 64.21 C ATOM 223 C LYS A 17 2.396 -13.849 -1.745 1.00 11.31 C ATOM 224 O LYS A 17 2.616 -13.024 -0.857 1.00 63.32 O ATOM 225 CB LYS A 17 -0.058 -13.457 -1.456 1.00 4.15 C ATOM 226 CG LYS A 17 -1.295 -12.910 -2.147 1.00 23.22 C ATOM 227 CD LYS A 17 -1.048 -11.524 -2.717 1.00 41.41 C ATOM 228 CE LYS A 17 -1.283 -10.442 -1.674 1.00 12.00 C ATOM 229 NZ LYS A 17 -2.734 -10.234 -1.408 1.00 25.01 N ATOM 0 H LYS A 17 0.607 -15.953 -2.147 1.00 22.03 H new ATOM 0 HA LYS A 17 1.043 -13.257 -3.291 1.00 64.21 H new ATOM 0 HB2 LYS A 17 -0.347 -14.295 -0.822 1.00 4.15 H new ATOM 0 HB3 LYS A 17 0.352 -12.688 -0.801 1.00 4.15 H new ATOM 0 HG2 LYS A 17 -1.594 -13.586 -2.948 1.00 23.22 H new ATOM 0 HG3 LYS A 17 -2.122 -12.871 -1.438 1.00 23.22 H new ATOM 0 HD2 LYS A 17 -0.025 -11.459 -3.086 1.00 41.41 H new ATOM 0 HD3 LYS A 17 -1.706 -11.358 -3.570 1.00 41.41 H new ATOM 0 HE2 LYS A 17 -0.779 -10.716 -0.747 1.00 12.00 H new ATOM 0 HE3 LYS A 17 -0.838 -9.507 -2.014 1.00 12.00 H new ATOM 0 HZ1 LYS A 17 -2.867 -9.346 -0.883 1.00 25.01 H new ATOM 0 HZ2 LYS A 17 -3.249 -10.183 -2.310 1.00 25.01 H new ATOM 0 HZ3 LYS A 17 -3.101 -11.027 -0.845 1.00 25.01 H new ATOM 243 N CYS A 18 3.308 -14.717 -2.167 1.00 64.34 N ATOM 244 CA CYS A 18 4.651 -14.753 -1.600 1.00 71.43 C ATOM 245 C CYS A 18 5.507 -13.619 -2.156 1.00 61.24 C ATOM 246 O CYS A 18 5.135 -12.966 -3.132 1.00 14.15 O ATOM 247 CB CYS A 18 5.315 -16.100 -1.894 1.00 43.11 C ATOM 248 SG CYS A 18 4.259 -17.542 -1.543 1.00 65.31 S ATOM 0 H CYS A 18 3.142 -15.406 -2.901 1.00 64.34 H new ATOM 0 HA CYS A 18 4.567 -14.625 -0.521 1.00 71.43 H new ATOM 0 HB2 CYS A 18 5.610 -16.126 -2.943 1.00 43.11 H new ATOM 0 HB3 CYS A 18 6.228 -16.179 -1.304 1.00 43.11 H new ATOM 253 N CYS A 19 6.656 -13.391 -1.530 1.00 4.03 N ATOM 254 CA CYS A 19 7.566 -12.337 -1.960 1.00 44.53 C ATOM 255 C CYS A 19 8.920 -12.916 -2.360 1.00 61.24 C ATOM 256 O CYS A 19 9.101 -14.133 -2.390 1.00 45.02 O ATOM 257 CB CYS A 19 7.750 -11.306 -0.845 1.00 3.24 C ATOM 258 SG CYS A 19 7.541 -9.579 -1.386 1.00 35.02 S ATOM 0 H CYS A 19 6.979 -13.923 -0.722 1.00 4.03 H new ATOM 0 HA CYS A 19 7.128 -11.847 -2.830 1.00 44.53 H new ATOM 0 HB2 CYS A 19 7.035 -11.515 -0.050 1.00 3.24 H new ATOM 0 HB3 CYS A 19 8.746 -11.423 -0.417 1.00 3.24 H new ATOM 263 N ALA A 20 9.867 -12.036 -2.667 1.00 42.21 N ATOM 264 CA ALA A 20 11.205 -12.459 -3.063 1.00 34.20 C ATOM 265 C ALA A 20 11.146 -13.463 -4.210 1.00 13.33 C ATOM 266 O ALA A 20 12.026 -14.311 -4.351 1.00 11.54 O ATOM 267 CB ALA A 20 11.943 -13.056 -1.874 1.00 72.20 C ATOM 0 H ALA A 20 9.733 -11.025 -2.649 1.00 42.21 H new ATOM 0 HA ALA A 20 11.749 -11.581 -3.411 1.00 34.20 H new ATOM 0 HB1 ALA A 20 12.940 -13.368 -2.184 1.00 72.20 H new ATOM 0 HB2 ALA A 20 12.025 -12.309 -1.084 1.00 72.20 H new ATOM 0 HB3 ALA A 20 11.393 -13.920 -1.501 1.00 72.20 H new ATOM 273 N ASN A 21 10.102 -13.361 -5.026 1.00 40.43 N ATOM 274 CA ASN A 21 9.928 -14.261 -6.160 1.00 40.24 C ATOM 275 C ASN A 21 9.779 -15.705 -5.691 1.00 1.21 C ATOM 276 O ASN A 21 10.167 -16.640 -6.392 1.00 21.41 O ATOM 277 CB ASN A 21 11.116 -14.144 -7.118 1.00 33.02 C ATOM 278 CG ASN A 21 11.609 -12.717 -7.255 1.00 42.34 C ATOM 279 OD1 ASN A 21 10.981 -11.892 -7.919 1.00 15.12 O ATOM 280 ND2 ASN A 21 12.741 -12.419 -6.627 1.00 53.02 N ATOM 0 H ASN A 21 9.364 -12.664 -4.923 1.00 40.43 H new ATOM 0 HA ASN A 21 9.017 -13.972 -6.684 1.00 40.24 H new ATOM 0 HB2 ASN A 21 11.931 -14.774 -6.761 1.00 33.02 H new ATOM 0 HB3 ASN A 21 10.827 -14.522 -8.099 1.00 33.02 H new ATOM 0 HD21 ASN A 21 13.123 -11.475 -6.684 1.00 53.02 H new ATOM 0 HD22 ASN A 21 13.229 -13.134 -6.088 1.00 53.02 H new ATOM 287 N LEU A 22 9.214 -15.879 -4.501 1.00 43.12 N ATOM 288 CA LEU A 22 9.013 -17.209 -3.937 1.00 72.11 C ATOM 289 C LEU A 22 7.953 -17.978 -4.720 1.00 12.52 C ATOM 290 O LEU A 22 7.391 -17.468 -5.689 1.00 55.22 O ATOM 291 CB LEU A 22 8.602 -17.104 -2.467 1.00 70.44 C ATOM 292 CG LEU A 22 9.728 -16.816 -1.474 1.00 44.25 C ATOM 293 CD1 LEU A 22 9.191 -16.080 -0.257 1.00 43.40 C ATOM 294 CD2 LEU A 22 10.417 -18.108 -1.058 1.00 55.32 C ATOM 0 H LEU A 22 8.887 -15.116 -3.908 1.00 43.12 H new ATOM 0 HA LEU A 22 9.955 -17.753 -4.007 1.00 72.11 H new ATOM 0 HB2 LEU A 22 7.854 -16.317 -2.375 1.00 70.44 H new ATOM 0 HB3 LEU A 22 8.120 -18.038 -2.178 1.00 70.44 H new ATOM 0 HG LEU A 22 10.463 -16.178 -1.964 1.00 44.25 H new ATOM 0 HD11 LEU A 22 10.007 -15.884 0.439 1.00 43.40 H new ATOM 0 HD12 LEU A 22 8.746 -15.136 -0.570 1.00 43.40 H new ATOM 0 HD13 LEU A 22 8.435 -16.692 0.234 1.00 43.40 H new ATOM 0 HD21 LEU A 22 11.216 -17.883 -0.351 1.00 55.32 H new ATOM 0 HD22 LEU A 22 9.692 -18.772 -0.587 1.00 55.32 H new ATOM 0 HD23 LEU A 22 10.838 -18.596 -1.937 1.00 55.32 H new ATOM 306 N VAL A 23 7.683 -19.207 -4.291 1.00 50.51 N ATOM 307 CA VAL A 23 6.688 -20.045 -4.949 1.00 51.54 C ATOM 308 C VAL A 23 5.775 -20.717 -3.930 1.00 53.33 C ATOM 309 O VAL A 23 6.215 -21.110 -2.850 1.00 0.24 O ATOM 310 CB VAL A 23 7.353 -21.128 -5.819 1.00 41.43 C ATOM 311 CG1 VAL A 23 8.293 -21.982 -4.983 1.00 3.24 C ATOM 312 CG2 VAL A 23 6.298 -21.989 -6.497 1.00 12.33 C ATOM 0 H VAL A 23 8.140 -19.644 -3.491 1.00 50.51 H new ATOM 0 HA VAL A 23 6.095 -19.390 -5.588 1.00 51.54 H new ATOM 0 HB VAL A 23 7.941 -20.636 -6.594 1.00 41.43 H new ATOM 0 HG11 VAL A 23 8.753 -22.742 -5.615 1.00 3.24 H new ATOM 0 HG12 VAL A 23 9.069 -21.351 -4.550 1.00 3.24 H new ATOM 0 HG13 VAL A 23 7.731 -22.466 -4.184 1.00 3.24 H new ATOM 0 HG21 VAL A 23 6.786 -22.749 -7.108 1.00 12.33 H new ATOM 0 HG22 VAL A 23 5.682 -22.473 -5.739 1.00 12.33 H new ATOM 0 HG23 VAL A 23 5.670 -21.363 -7.130 1.00 12.33 H new ATOM 322 N CYS A 24 4.500 -20.846 -4.282 1.00 33.45 N ATOM 323 CA CYS A 24 3.522 -21.471 -3.398 1.00 65.24 C ATOM 324 C CYS A 24 3.325 -22.941 -3.759 1.00 11.22 C ATOM 325 O CYS A 24 2.561 -23.271 -4.666 1.00 44.01 O ATOM 326 CB CYS A 24 2.186 -20.731 -3.478 1.00 33.23 C ATOM 327 SG CYS A 24 1.101 -21.000 -2.039 1.00 52.41 S ATOM 0 H CYS A 24 4.120 -20.526 -5.173 1.00 33.45 H new ATOM 0 HA CYS A 24 3.901 -21.413 -2.378 1.00 65.24 H new ATOM 0 HB2 CYS A 24 2.380 -19.663 -3.579 1.00 33.23 H new ATOM 0 HB3 CYS A 24 1.661 -21.047 -4.380 1.00 33.23 H new ATOM 332 N SER A 25 4.019 -23.819 -3.041 1.00 55.32 N ATOM 333 CA SER A 25 3.923 -25.253 -3.287 1.00 54.11 C ATOM 334 C SER A 25 2.493 -25.745 -3.083 1.00 53.52 C ATOM 335 O SER A 25 1.925 -25.605 -2.000 1.00 22.01 O ATOM 336 CB SER A 25 4.873 -26.015 -2.362 1.00 31.13 C ATOM 337 OG SER A 25 4.573 -27.400 -2.351 1.00 13.00 O ATOM 0 H SER A 25 4.653 -23.562 -2.285 1.00 55.32 H new ATOM 0 HA SER A 25 4.208 -25.439 -4.322 1.00 54.11 H new ATOM 0 HB2 SER A 25 5.902 -25.865 -2.689 1.00 31.13 H new ATOM 0 HB3 SER A 25 4.799 -25.616 -1.351 1.00 31.13 H new ATOM 0 HG SER A 25 5.205 -27.867 -1.766 1.00 13.00 H new ATOM 343 N SER A 26 1.916 -26.321 -4.133 1.00 43.43 N ATOM 344 CA SER A 26 0.551 -26.830 -4.072 1.00 64.02 C ATOM 345 C SER A 26 0.466 -28.046 -3.155 1.00 20.13 C ATOM 346 O SER A 26 -0.624 -28.499 -2.804 1.00 2.35 O ATOM 347 CB SER A 26 0.059 -27.198 -5.473 1.00 32.30 C ATOM 348 OG SER A 26 0.060 -28.603 -5.661 1.00 51.21 O ATOM 0 H SER A 26 2.373 -26.447 -5.036 1.00 43.43 H new ATOM 0 HA SER A 26 -0.086 -26.045 -3.665 1.00 64.02 H new ATOM 0 HB2 SER A 26 -0.948 -26.809 -5.622 1.00 32.30 H new ATOM 0 HB3 SER A 26 0.697 -26.727 -6.221 1.00 32.30 H new ATOM 0 HG SER A 26 -0.260 -28.813 -6.563 1.00 51.21 H new ATOM 354 N LYS A 27 1.624 -28.571 -2.770 1.00 22.13 N ATOM 355 CA LYS A 27 1.684 -29.734 -1.892 1.00 75.00 C ATOM 356 C LYS A 27 1.795 -29.308 -0.432 1.00 30.34 C ATOM 357 O LYS A 27 0.889 -29.550 0.367 1.00 63.41 O ATOM 358 CB LYS A 27 2.872 -30.622 -2.268 1.00 0.04 C ATOM 359 CG LYS A 27 2.613 -31.505 -3.476 1.00 24.42 C ATOM 360 CD LYS A 27 1.990 -32.832 -3.074 1.00 2.43 C ATOM 361 CE LYS A 27 0.473 -32.741 -3.021 1.00 72.20 C ATOM 362 NZ LYS A 27 -0.172 -34.041 -3.356 1.00 53.24 N ATOM 0 H LYS A 27 2.535 -28.209 -3.052 1.00 22.13 H new ATOM 0 HA LYS A 27 0.761 -30.301 -2.017 1.00 75.00 H new ATOM 0 HB2 LYS A 27 3.738 -29.991 -2.469 1.00 0.04 H new ATOM 0 HB3 LYS A 27 3.128 -31.252 -1.416 1.00 0.04 H new ATOM 0 HG2 LYS A 27 1.952 -30.987 -4.171 1.00 24.42 H new ATOM 0 HG3 LYS A 27 3.550 -31.687 -4.003 1.00 24.42 H new ATOM 0 HD2 LYS A 27 2.285 -33.604 -3.785 1.00 2.43 H new ATOM 0 HD3 LYS A 27 2.372 -33.134 -2.099 1.00 2.43 H new ATOM 0 HE2 LYS A 27 0.162 -32.428 -2.024 1.00 72.20 H new ATOM 0 HE3 LYS A 27 0.130 -31.975 -3.717 1.00 72.20 H new ATOM 0 HZ1 LYS A 27 -1.206 -33.938 -3.309 1.00 53.24 H new ATOM 0 HZ2 LYS A 27 0.104 -34.328 -4.317 1.00 53.24 H new ATOM 0 HZ3 LYS A 27 0.135 -34.766 -2.677 1.00 53.24 H new ATOM 376 N HIS A 28 2.910 -28.672 -0.089 1.00 4.32 N ATOM 377 CA HIS A 28 3.139 -28.210 1.276 1.00 72.21 C ATOM 378 C HIS A 28 2.272 -26.994 1.590 1.00 22.55 C ATOM 379 O HIS A 28 2.060 -26.654 2.755 1.00 60.34 O ATOM 380 CB HIS A 28 4.614 -27.866 1.480 1.00 4.21 C ATOM 381 CG HIS A 28 5.371 -28.905 2.249 1.00 10.43 C ATOM 382 ND1 HIS A 28 6.433 -29.607 1.721 1.00 63.21 N ATOM 383 CD2 HIS A 28 5.215 -29.357 3.515 1.00 32.43 C ATOM 384 CE1 HIS A 28 6.897 -30.448 2.628 1.00 73.40 C ATOM 385 NE2 HIS A 28 6.175 -30.316 3.726 1.00 31.22 N ATOM 0 H HIS A 28 3.670 -28.464 -0.737 1.00 4.32 H new ATOM 0 HA HIS A 28 2.865 -29.016 1.957 1.00 72.21 H new ATOM 0 HB2 HIS A 28 5.085 -27.731 0.506 1.00 4.21 H new ATOM 0 HB3 HIS A 28 4.687 -26.913 2.004 1.00 4.21 H new ATOM 0 HD2 HIS A 28 4.474 -29.025 4.227 1.00 32.43 H new ATOM 0 HE1 HIS A 28 7.726 -31.128 2.494 1.00 73.40 H new ATOM 0 HE2 HIS A 28 6.309 -30.841 4.590 1.00 31.22 H new ATOM 393 N LYS A 29 1.774 -26.343 0.545 1.00 3.53 N ATOM 394 CA LYS A 29 0.930 -25.165 0.709 1.00 43.23 C ATOM 395 C LYS A 29 1.658 -24.079 1.495 1.00 50.24 C ATOM 396 O LYS A 29 1.202 -23.659 2.558 1.00 4.22 O ATOM 397 CB LYS A 29 -0.371 -25.540 1.421 1.00 12.42 C ATOM 398 CG LYS A 29 -1.055 -26.763 0.835 1.00 12.41 C ATOM 399 CD LYS A 29 -2.496 -26.875 1.306 1.00 64.13 C ATOM 400 CE LYS A 29 -3.210 -28.040 0.639 1.00 75.15 C ATOM 401 NZ LYS A 29 -2.488 -29.326 0.844 1.00 3.35 N ATOM 0 H LYS A 29 1.940 -26.611 -0.425 1.00 3.53 H new ATOM 0 HA LYS A 29 0.696 -24.776 -0.282 1.00 43.23 H new ATOM 0 HB2 LYS A 29 -0.159 -25.723 2.474 1.00 12.42 H new ATOM 0 HB3 LYS A 29 -1.057 -24.694 1.376 1.00 12.42 H new ATOM 0 HG2 LYS A 29 -1.030 -26.709 -0.253 1.00 12.41 H new ATOM 0 HG3 LYS A 29 -0.507 -27.660 1.122 1.00 12.41 H new ATOM 0 HD2 LYS A 29 -2.517 -27.005 2.388 1.00 64.13 H new ATOM 0 HD3 LYS A 29 -3.025 -25.948 1.086 1.00 64.13 H new ATOM 0 HE2 LYS A 29 -4.220 -28.123 1.039 1.00 75.15 H new ATOM 0 HE3 LYS A 29 -3.305 -27.844 -0.429 1.00 75.15 H new ATOM 0 HZ1 LYS A 29 -3.093 -30.116 0.540 1.00 3.35 H new ATOM 0 HZ2 LYS A 29 -1.612 -29.325 0.284 1.00 3.35 H new ATOM 0 HZ3 LYS A 29 -2.255 -29.436 1.851 1.00 3.35 H new ATOM 415 N TRP A 30 2.789 -23.628 0.964 1.00 73.14 N ATOM 416 CA TRP A 30 3.578 -22.589 1.616 1.00 62.34 C ATOM 417 C TRP A 30 4.518 -21.915 0.622 1.00 71.52 C ATOM 418 O TRP A 30 4.690 -22.387 -0.503 1.00 13.51 O ATOM 419 CB TRP A 30 4.381 -23.182 2.774 1.00 23.24 C ATOM 420 CG TRP A 30 5.398 -24.193 2.337 1.00 75.21 C ATOM 421 CD1 TRP A 30 5.559 -24.702 1.080 1.00 74.31 C ATOM 422 CD2 TRP A 30 6.392 -24.819 3.156 1.00 54.24 C ATOM 423 NE1 TRP A 30 6.593 -25.607 1.068 1.00 51.31 N ATOM 424 CE2 TRP A 30 7.121 -25.695 2.329 1.00 70.53 C ATOM 425 CE3 TRP A 30 6.738 -24.722 4.506 1.00 71.30 C ATOM 426 CZ2 TRP A 30 8.173 -26.470 2.810 1.00 4.52 C ATOM 427 CZ3 TRP A 30 7.782 -25.491 4.982 1.00 25.43 C ATOM 428 CH2 TRP A 30 8.491 -26.355 4.136 1.00 32.23 C ATOM 0 H TRP A 30 3.180 -23.965 0.084 1.00 73.14 H new ATOM 0 HA TRP A 30 2.892 -21.837 2.006 1.00 62.34 H new ATOM 0 HB2 TRP A 30 4.886 -22.376 3.306 1.00 23.24 H new ATOM 0 HB3 TRP A 30 3.695 -23.650 3.480 1.00 23.24 H new ATOM 0 HD1 TRP A 30 4.961 -24.433 0.222 1.00 74.31 H new ATOM 0 HE1 TRP A 30 6.915 -26.128 0.253 1.00 51.31 H new ATOM 0 HE3 TRP A 30 6.199 -24.058 5.165 1.00 71.30 H new ATOM 0 HZ2 TRP A 30 8.718 -27.138 2.160 1.00 4.52 H new ATOM 0 HZ3 TRP A 30 8.057 -25.425 6.024 1.00 25.43 H new ATOM 0 HH2 TRP A 30 9.304 -26.941 4.538 1.00 32.23 H new ATOM 439 N CYS A 31 5.125 -20.811 1.043 1.00 15.12 N ATOM 440 CA CYS A 31 6.047 -20.072 0.190 1.00 2.32 C ATOM 441 C CYS A 31 7.452 -20.662 0.269 1.00 42.03 C ATOM 442 O CYS A 31 8.267 -20.246 1.092 1.00 25.44 O ATOM 443 CB CYS A 31 6.079 -18.597 0.595 1.00 15.41 C ATOM 444 SG CYS A 31 4.468 -17.755 0.465 1.00 31.50 S ATOM 0 H CYS A 31 4.995 -20.408 1.971 1.00 15.12 H new ATOM 0 HA CYS A 31 5.695 -20.152 -0.838 1.00 2.32 H new ATOM 0 HB2 CYS A 31 6.435 -18.521 1.622 1.00 15.41 H new ATOM 0 HB3 CYS A 31 6.802 -18.075 -0.032 1.00 15.41 H new ATOM 449 N LYS A 32 7.729 -21.634 -0.594 1.00 54.44 N ATOM 450 CA LYS A 32 9.035 -22.281 -0.626 1.00 34.34 C ATOM 451 C LYS A 32 9.869 -21.767 -1.794 1.00 61.23 C ATOM 452 O LYS A 32 9.427 -20.908 -2.555 1.00 15.51 O ATOM 453 CB LYS A 32 8.872 -23.799 -0.730 1.00 75.43 C ATOM 454 CG LYS A 32 8.131 -24.247 -1.979 1.00 13.25 C ATOM 455 CD LYS A 32 9.077 -24.853 -3.001 1.00 72.42 C ATOM 456 CE LYS A 32 9.677 -26.158 -2.500 1.00 61.00 C ATOM 457 NZ LYS A 32 10.170 -27.008 -3.619 1.00 41.32 N ATOM 0 H LYS A 32 7.065 -21.991 -1.281 1.00 54.44 H new ATOM 0 HA LYS A 32 9.555 -22.040 0.301 1.00 34.34 H new ATOM 0 HB2 LYS A 32 9.858 -24.264 -0.716 1.00 75.43 H new ATOM 0 HB3 LYS A 32 8.337 -24.160 0.149 1.00 75.43 H new ATOM 0 HG2 LYS A 32 7.369 -24.978 -1.709 1.00 13.25 H new ATOM 0 HG3 LYS A 32 7.613 -23.396 -2.421 1.00 13.25 H new ATOM 0 HD2 LYS A 32 8.541 -25.032 -3.933 1.00 72.42 H new ATOM 0 HD3 LYS A 32 9.876 -24.146 -3.223 1.00 72.42 H new ATOM 0 HE2 LYS A 32 10.500 -25.941 -1.819 1.00 61.00 H new ATOM 0 HE3 LYS A 32 8.927 -26.707 -1.930 1.00 61.00 H new ATOM 0 HZ1 LYS A 32 10.571 -27.888 -3.236 1.00 41.32 H new ATOM 0 HZ2 LYS A 32 9.380 -27.236 -4.256 1.00 41.32 H new ATOM 0 HZ3 LYS A 32 10.904 -26.494 -4.148 1.00 41.32 H new ATOM 471 N GLY A 33 11.079 -22.301 -1.932 1.00 2.02 N ATOM 472 CA GLY A 33 11.955 -21.885 -3.011 1.00 44.51 C ATOM 473 C GLY A 33 11.823 -22.765 -4.238 1.00 55.31 C ATOM 474 O GLY A 33 12.036 -23.975 -4.169 1.00 73.35 O ATOM 0 H GLY A 33 11.468 -23.014 -1.315 1.00 2.02 H new ATOM 0 HA2 GLY A 33 11.728 -20.854 -3.281 1.00 44.51 H new ATOM 0 HA3 GLY A 33 12.988 -21.904 -2.664 1.00 44.51 H new ATOM 478 N LYS A 34 11.468 -22.157 -5.365 1.00 14.51 N ATOM 479 CA LYS A 34 11.306 -22.892 -6.614 1.00 14.25 C ATOM 480 C LYS A 34 12.649 -23.409 -7.119 1.00 12.23 C ATOM 481 O LYS A 34 13.491 -22.635 -7.576 1.00 22.11 O ATOM 482 CB LYS A 34 10.659 -21.999 -7.675 1.00 11.11 C ATOM 483 CG LYS A 34 9.982 -22.774 -8.792 1.00 21.31 C ATOM 484 CD LYS A 34 8.836 -21.986 -9.403 1.00 34.13 C ATOM 485 CE LYS A 34 9.343 -20.815 -10.230 1.00 11.33 C ATOM 486 NZ LYS A 34 8.282 -19.794 -10.455 1.00 21.11 N ATOM 0 H LYS A 34 11.287 -21.156 -5.439 1.00 14.51 H new ATOM 0 HA LYS A 34 10.657 -23.746 -6.422 1.00 14.25 H new ATOM 0 HB2 LYS A 34 9.924 -21.353 -7.195 1.00 11.11 H new ATOM 0 HB3 LYS A 34 11.421 -21.349 -8.105 1.00 11.11 H new ATOM 0 HG2 LYS A 34 10.713 -23.013 -9.565 1.00 21.31 H new ATOM 0 HG3 LYS A 34 9.607 -23.721 -8.404 1.00 21.31 H new ATOM 0 HD2 LYS A 34 8.235 -22.644 -10.031 1.00 34.13 H new ATOM 0 HD3 LYS A 34 8.183 -21.618 -8.611 1.00 34.13 H new ATOM 0 HE2 LYS A 34 10.190 -20.353 -9.724 1.00 11.33 H new ATOM 0 HE3 LYS A 34 9.706 -21.179 -11.191 1.00 11.33 H new ATOM 0 HZ1 LYS A 34 8.667 -19.012 -11.023 1.00 21.11 H new ATOM 0 HZ2 LYS A 34 7.484 -20.228 -10.961 1.00 21.11 H new ATOM 0 HZ3 LYS A 34 7.953 -19.427 -9.539 1.00 21.11 H new ATOM 500 N LEU A 35 12.842 -24.720 -7.035 1.00 21.43 N ATOM 501 CA LEU A 35 14.083 -25.341 -7.485 1.00 70.21 C ATOM 502 C LEU A 35 14.051 -25.594 -8.989 1.00 41.51 C ATOM 503 O LEU A 35 13.028 -25.388 -9.642 1.00 11.03 O ATOM 504 CB LEU A 35 14.318 -26.657 -6.741 1.00 14.23 C ATOM 505 CG LEU A 35 15.102 -26.557 -5.432 1.00 45.22 C ATOM 506 CD1 LEU A 35 16.550 -26.180 -5.706 1.00 24.54 C ATOM 507 CD2 LEU A 35 14.454 -25.546 -4.497 1.00 62.13 C ATOM 0 H LEU A 35 12.155 -25.374 -6.659 1.00 21.43 H new ATOM 0 HA LEU A 35 14.902 -24.656 -7.267 1.00 70.21 H new ATOM 0 HB2 LEU A 35 13.349 -27.108 -6.527 1.00 14.23 H new ATOM 0 HB3 LEU A 35 14.847 -27.338 -7.407 1.00 14.23 H new ATOM 0 HG LEU A 35 15.087 -27.533 -4.946 1.00 45.22 H new ATOM 0 HD11 LEU A 35 17.093 -26.113 -4.763 1.00 24.54 H new ATOM 0 HD12 LEU A 35 17.011 -26.940 -6.337 1.00 24.54 H new ATOM 0 HD13 LEU A 35 16.585 -25.216 -6.214 1.00 24.54 H new ATOM 0 HD21 LEU A 35 15.026 -25.488 -3.571 1.00 62.13 H new ATOM 0 HD22 LEU A 35 14.438 -24.567 -4.975 1.00 62.13 H new ATOM 0 HD23 LEU A 35 13.434 -25.858 -4.275 1.00 62.13 H new