USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 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= -0.0973 K(o=-0.097,f=-3.4) 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= -0.304 X(o=-0.3,f=-0.23) USER MOD Single : A 25 SER OG : rot 178:sc= 0.25 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= -0.02 X(o=-0.02,f=-0.14) USER MOD Single : A 29 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.443) 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 2.404 -5.802 -0.528 1.00 61.44 N ATOM 23 CA ASP A 3 1.633 -6.850 0.131 1.00 3.25 C ATOM 24 C ASP A 3 2.078 -8.231 -0.340 1.00 2.31 C ATOM 25 O ASP A 3 1.754 -8.654 -1.450 1.00 41.20 O ATOM 26 CB ASP A 3 0.140 -6.661 -0.140 1.00 31.32 C ATOM 27 CG ASP A 3 -0.320 -5.239 0.114 1.00 24.13 C ATOM 28 OD1 ASP A 3 -0.184 -4.768 1.263 1.00 41.40 O ATOM 29 OD2 ASP A 3 -0.814 -4.597 -0.836 1.00 32.24 O ATOM 0 HA ASP A 3 1.811 -6.778 1.204 1.00 3.25 H new ATOM 0 HB2 ASP A 3 -0.075 -6.930 -1.174 1.00 31.32 H new ATOM 0 HB3 ASP A 3 -0.430 -7.342 0.492 1.00 31.32 H new ATOM 34 N CYS A 4 2.823 -8.929 0.510 1.00 4.13 N ATOM 35 CA CYS A 4 3.315 -10.261 0.181 1.00 31.44 C ATOM 36 C CYS A 4 3.690 -11.030 1.445 1.00 34.31 C ATOM 37 O CYS A 4 3.616 -10.499 2.554 1.00 55.53 O ATOM 38 CB CYS A 4 4.526 -10.166 -0.749 1.00 11.03 C ATOM 39 SG CYS A 4 5.762 -8.930 -0.236 1.00 31.14 S ATOM 0 H CYS A 4 3.099 -8.594 1.433 1.00 4.13 H new ATOM 0 HA CYS A 4 2.516 -10.800 -0.328 1.00 31.44 H new ATOM 0 HB2 CYS A 4 5.006 -11.143 -0.804 1.00 11.03 H new ATOM 0 HB3 CYS A 4 4.181 -9.923 -1.754 1.00 11.03 H new ATOM 44 N LEU A 5 4.092 -12.284 1.270 1.00 24.03 N ATOM 45 CA LEU A 5 4.480 -13.127 2.396 1.00 34.21 C ATOM 46 C LEU A 5 5.967 -13.459 2.342 1.00 44.14 C ATOM 47 O LEU A 5 6.612 -13.299 1.306 1.00 71.31 O ATOM 48 CB LEU A 5 3.658 -14.417 2.399 1.00 74.31 C ATOM 49 CG LEU A 5 2.139 -14.245 2.366 1.00 74.42 C ATOM 50 CD1 LEU A 5 1.467 -15.526 1.895 1.00 14.20 C ATOM 51 CD2 LEU A 5 1.618 -13.841 3.737 1.00 13.42 C ATOM 0 H LEU A 5 4.158 -12.740 0.360 1.00 24.03 H new ATOM 0 HA LEU A 5 4.284 -12.575 3.315 1.00 34.21 H new ATOM 0 HB2 LEU A 5 3.955 -15.015 1.537 1.00 74.31 H new ATOM 0 HB3 LEU A 5 3.920 -14.989 3.289 1.00 74.31 H new ATOM 0 HG LEU A 5 1.898 -13.451 1.659 1.00 74.42 H new ATOM 0 HD11 LEU A 5 0.386 -15.385 1.878 1.00 14.20 H new ATOM 0 HD12 LEU A 5 1.817 -15.773 0.893 1.00 14.20 H new ATOM 0 HD13 LEU A 5 1.716 -16.339 2.577 1.00 14.20 H new ATOM 0 HD21 LEU A 5 0.535 -13.723 3.695 1.00 13.42 H new ATOM 0 HD22 LEU A 5 1.871 -14.613 4.464 1.00 13.42 H new ATOM 0 HD23 LEU A 5 2.074 -12.897 4.036 1.00 13.42 H new ATOM 63 N GLY A 6 6.507 -13.924 3.465 1.00 54.34 N ATOM 64 CA GLY A 6 7.914 -14.273 3.523 1.00 40.23 C ATOM 65 C GLY A 6 8.170 -15.717 3.138 1.00 14.44 C ATOM 66 O GLY A 6 7.415 -16.303 2.363 1.00 75.23 O ATOM 0 H GLY A 6 5.995 -14.065 4.336 1.00 54.34 H new ATOM 0 HA2 GLY A 6 8.475 -13.618 2.857 1.00 40.23 H new ATOM 0 HA3 GLY A 6 8.287 -14.098 4.532 1.00 40.23 H new ATOM 70 N PHE A 7 9.238 -16.291 3.680 1.00 22.35 N ATOM 71 CA PHE A 7 9.593 -17.675 3.388 1.00 62.03 C ATOM 72 C PHE A 7 8.854 -18.634 4.316 1.00 24.24 C ATOM 73 O PHE A 7 8.526 -18.287 5.451 1.00 64.10 O ATOM 74 CB PHE A 7 11.104 -17.876 3.525 1.00 32.32 C ATOM 75 CG PHE A 7 11.711 -18.652 2.391 1.00 11.41 C ATOM 76 CD1 PHE A 7 11.430 -19.998 2.227 1.00 63.44 C ATOM 77 CD2 PHE A 7 12.563 -18.034 1.490 1.00 53.43 C ATOM 78 CE1 PHE A 7 11.987 -20.715 1.184 1.00 40.22 C ATOM 79 CE2 PHE A 7 13.122 -18.745 0.445 1.00 51.32 C ATOM 80 CZ PHE A 7 12.835 -20.087 0.292 1.00 32.14 C ATOM 0 H PHE A 7 9.873 -15.820 4.324 1.00 22.35 H new ATOM 0 HA PHE A 7 9.297 -17.891 2.362 1.00 62.03 H new ATOM 0 HB2 PHE A 7 11.588 -16.901 3.588 1.00 32.32 H new ATOM 0 HB3 PHE A 7 11.310 -18.395 4.461 1.00 32.32 H new ATOM 0 HD1 PHE A 7 10.768 -20.494 2.922 1.00 63.44 H new ATOM 0 HD2 PHE A 7 12.793 -16.985 1.606 1.00 53.43 H new ATOM 0 HE1 PHE A 7 11.760 -21.764 1.067 1.00 40.22 H new ATOM 0 HE2 PHE A 7 13.783 -18.251 -0.252 1.00 51.32 H new ATOM 0 HZ PHE A 7 13.272 -20.644 -0.523 1.00 32.14 H new ATOM 90 N TRP A 8 8.596 -19.841 3.826 1.00 52.00 N ATOM 91 CA TRP A 8 7.895 -20.851 4.611 1.00 1.22 C ATOM 92 C TRP A 8 6.594 -20.293 5.178 1.00 22.53 C ATOM 93 O TRP A 8 6.186 -20.648 6.284 1.00 3.23 O ATOM 94 CB TRP A 8 8.788 -21.353 5.748 1.00 54.35 C ATOM 95 CG TRP A 8 10.197 -21.627 5.319 1.00 62.33 C ATOM 96 CD1 TRP A 8 11.325 -20.991 5.754 1.00 72.35 C ATOM 97 CD2 TRP A 8 10.628 -22.608 4.369 1.00 24.43 C ATOM 98 NE1 TRP A 8 12.431 -21.518 5.132 1.00 41.15 N ATOM 99 CE2 TRP A 8 12.031 -22.512 4.278 1.00 12.03 C ATOM 100 CE3 TRP A 8 9.967 -23.560 3.589 1.00 72.22 C ATOM 101 CZ2 TRP A 8 12.780 -23.331 3.437 1.00 11.44 C ATOM 102 CZ3 TRP A 8 10.712 -24.372 2.755 1.00 53.25 C ATOM 103 CH2 TRP A 8 12.106 -24.254 2.685 1.00 42.45 C ATOM 0 H TRP A 8 8.862 -20.144 2.889 1.00 52.00 H new ATOM 0 HA TRP A 8 7.654 -21.685 3.952 1.00 1.22 H new ATOM 0 HB2 TRP A 8 8.797 -20.612 6.548 1.00 54.35 H new ATOM 0 HB3 TRP A 8 8.358 -22.265 6.163 1.00 54.35 H new ATOM 0 HD1 TRP A 8 11.345 -20.192 6.480 1.00 72.35 H new ATOM 0 HE1 TRP A 8 13.394 -21.218 5.282 1.00 41.15 H new ATOM 0 HE3 TRP A 8 8.893 -23.660 3.637 1.00 72.22 H new ATOM 0 HZ2 TRP A 8 13.855 -23.241 3.380 1.00 11.44 H new ATOM 0 HZ3 TRP A 8 10.211 -25.110 2.147 1.00 53.25 H new ATOM 0 HH2 TRP A 8 12.660 -24.905 2.024 1.00 42.45 H new ATOM 114 N SER A 9 5.947 -19.420 4.414 1.00 53.21 N ATOM 115 CA SER A 9 4.693 -18.811 4.843 1.00 40.23 C ATOM 116 C SER A 9 3.504 -19.467 4.147 1.00 24.42 C ATOM 117 O SER A 9 3.432 -19.502 2.919 1.00 34.42 O ATOM 118 CB SER A 9 4.704 -17.309 4.550 1.00 64.35 C ATOM 119 OG SER A 9 3.887 -16.604 5.468 1.00 25.20 O ATOM 0 H SER A 9 6.270 -19.118 3.495 1.00 53.21 H new ATOM 0 HA SER A 9 4.593 -18.964 5.918 1.00 40.23 H new ATOM 0 HB2 SER A 9 5.725 -16.932 4.604 1.00 64.35 H new ATOM 0 HB3 SER A 9 4.352 -17.131 3.534 1.00 64.35 H new ATOM 0 HG SER A 9 4.035 -15.641 5.365 1.00 25.20 H new ATOM 125 N ALA A 10 2.575 -19.987 4.942 1.00 13.22 N ATOM 126 CA ALA A 10 1.388 -20.641 4.404 1.00 1.55 C ATOM 127 C ALA A 10 0.686 -19.751 3.384 1.00 61.11 C ATOM 128 O ALA A 10 0.504 -18.554 3.609 1.00 33.35 O ATOM 129 CB ALA A 10 0.434 -21.011 5.530 1.00 15.51 C ATOM 0 H ALA A 10 2.621 -19.968 5.961 1.00 13.22 H new ATOM 0 HA ALA A 10 1.704 -21.552 3.896 1.00 1.55 H new ATOM 0 HB1 ALA A 10 -0.448 -21.498 5.114 1.00 15.51 H new ATOM 0 HB2 ALA A 10 0.933 -21.691 6.221 1.00 15.51 H new ATOM 0 HB3 ALA A 10 0.133 -20.109 6.063 1.00 15.51 H new ATOM 135 N CYS A 11 0.295 -20.343 2.260 1.00 13.33 N ATOM 136 CA CYS A 11 -0.386 -19.604 1.204 1.00 73.32 C ATOM 137 C CYS A 11 -1.330 -20.516 0.425 1.00 51.34 C ATOM 138 O CYS A 11 -1.506 -21.684 0.769 1.00 51.44 O ATOM 139 CB CYS A 11 0.634 -18.976 0.253 1.00 42.22 C ATOM 140 SG CYS A 11 1.869 -20.149 -0.393 1.00 41.24 S ATOM 0 H CYS A 11 0.438 -21.332 2.057 1.00 13.33 H new ATOM 0 HA CYS A 11 -0.974 -18.813 1.669 1.00 73.32 H new ATOM 0 HB2 CYS A 11 0.103 -18.525 -0.586 1.00 42.22 H new ATOM 0 HB3 CYS A 11 1.151 -18.170 0.773 1.00 42.22 H new ATOM 145 N ASN A 12 -1.934 -19.972 -0.627 1.00 73.31 N ATOM 146 CA ASN A 12 -2.860 -20.736 -1.455 1.00 55.15 C ATOM 147 C ASN A 12 -2.251 -21.032 -2.822 1.00 42.44 C ATOM 148 O ASN A 12 -1.578 -20.194 -3.424 1.00 23.32 O ATOM 149 CB ASN A 12 -4.175 -19.971 -1.625 1.00 63.24 C ATOM 150 CG ASN A 12 -5.388 -20.875 -1.520 1.00 24.41 C ATOM 151 OD1 ASN A 12 -5.603 -21.528 -0.498 1.00 44.51 O ATOM 152 ND2 ASN A 12 -6.187 -20.918 -2.579 1.00 72.43 N ATOM 0 H ASN A 12 -1.799 -19.006 -0.926 1.00 73.31 H new ATOM 0 HA ASN A 12 -3.060 -21.683 -0.953 1.00 55.15 H new ATOM 0 HB2 ASN A 12 -4.239 -19.192 -0.866 1.00 63.24 H new ATOM 0 HB3 ASN A 12 -4.180 -19.473 -2.594 1.00 63.24 H new ATOM 0 HD21 ASN A 12 -7.018 -21.509 -2.567 1.00 72.43 H new ATOM 0 HD22 ASN A 12 -5.970 -20.360 -3.405 1.00 72.43 H new ATOM 159 N PRO A 13 -2.492 -22.251 -3.326 1.00 65.04 N ATOM 160 CA PRO A 13 -1.976 -22.685 -4.628 1.00 73.42 C ATOM 161 C PRO A 13 -2.653 -21.965 -5.789 1.00 50.42 C ATOM 162 O PRO A 13 -2.128 -21.930 -6.903 1.00 14.45 O ATOM 163 CB PRO A 13 -2.308 -24.179 -4.660 1.00 63.53 C ATOM 164 CG PRO A 13 -3.473 -24.329 -3.745 1.00 13.34 C ATOM 165 CD PRO A 13 -3.286 -23.300 -2.664 1.00 43.44 C ATOM 0 HA PRO A 13 -0.914 -22.467 -4.739 1.00 73.42 H new ATOM 0 HB2 PRO A 13 -2.553 -24.508 -5.670 1.00 63.53 H new ATOM 0 HB3 PRO A 13 -1.462 -24.780 -4.325 1.00 63.53 H new ATOM 0 HG2 PRO A 13 -4.411 -24.169 -4.278 1.00 13.34 H new ATOM 0 HG3 PRO A 13 -3.512 -25.334 -3.325 1.00 13.34 H new ATOM 0 HD2 PRO A 13 -4.241 -22.915 -2.306 1.00 43.44 H new ATOM 0 HD3 PRO A 13 -2.765 -23.714 -1.801 1.00 43.44 H new ATOM 173 N LYS A 14 -3.821 -21.390 -5.523 1.00 1.24 N ATOM 174 CA LYS A 14 -4.570 -20.668 -6.544 1.00 44.43 C ATOM 175 C LYS A 14 -4.267 -19.174 -6.487 1.00 3.21 C ATOM 176 O LYS A 14 -4.493 -18.448 -7.454 1.00 11.43 O ATOM 177 CB LYS A 14 -6.071 -20.901 -6.366 1.00 75.40 C ATOM 178 CG LYS A 14 -6.436 -22.355 -6.120 1.00 62.43 C ATOM 179 CD LYS A 14 -7.942 -22.552 -6.070 1.00 24.14 C ATOM 180 CE LYS A 14 -8.325 -23.679 -5.123 1.00 21.12 C ATOM 181 NZ LYS A 14 -8.189 -25.015 -5.767 1.00 13.10 N ATOM 0 H LYS A 14 -4.270 -21.410 -4.607 1.00 1.24 H new ATOM 0 HA LYS A 14 -4.263 -21.047 -7.519 1.00 44.43 H new ATOM 0 HB2 LYS A 14 -6.427 -20.299 -5.530 1.00 75.40 H new ATOM 0 HB3 LYS A 14 -6.593 -20.550 -7.256 1.00 75.40 H new ATOM 0 HG2 LYS A 14 -6.013 -22.976 -6.910 1.00 62.43 H new ATOM 0 HG3 LYS A 14 -5.993 -22.688 -5.181 1.00 62.43 H new ATOM 0 HD2 LYS A 14 -8.421 -21.627 -5.749 1.00 24.14 H new ATOM 0 HD3 LYS A 14 -8.315 -22.773 -7.070 1.00 24.14 H new ATOM 0 HE2 LYS A 14 -7.694 -23.638 -4.235 1.00 21.12 H new ATOM 0 HE3 LYS A 14 -9.353 -23.540 -4.790 1.00 21.12 H new ATOM 0 HZ1 LYS A 14 -8.459 -25.756 -5.089 1.00 13.10 H new ATOM 0 HZ2 LYS A 14 -8.810 -25.064 -6.600 1.00 13.10 H new ATOM 0 HZ3 LYS A 14 -7.202 -25.159 -6.062 1.00 13.10 H new ATOM 195 N ASN A 15 -3.752 -18.722 -5.348 1.00 31.33 N ATOM 196 CA ASN A 15 -3.417 -17.315 -5.165 1.00 51.42 C ATOM 197 C ASN A 15 -2.106 -17.162 -4.399 1.00 75.22 C ATOM 198 O ASN A 15 -2.103 -17.025 -3.176 1.00 21.33 O ATOM 199 CB ASN A 15 -4.543 -16.593 -4.421 1.00 24.41 C ATOM 200 CG ASN A 15 -4.450 -15.086 -4.553 1.00 42.41 C ATOM 201 OD1 ASN A 15 -3.558 -14.455 -3.985 1.00 21.20 O ATOM 202 ND2 ASN A 15 -5.374 -14.500 -5.306 1.00 1.13 N ATOM 0 H ASN A 15 -3.558 -19.310 -4.538 1.00 31.33 H new ATOM 0 HA ASN A 15 -3.295 -16.866 -6.151 1.00 51.42 H new ATOM 0 HB2 ASN A 15 -5.505 -16.930 -4.808 1.00 24.41 H new ATOM 0 HB3 ASN A 15 -4.511 -16.865 -3.366 1.00 24.41 H new ATOM 0 HD21 ASN A 15 -5.363 -13.488 -5.432 1.00 1.13 H new ATOM 0 HD22 ASN A 15 -6.095 -15.062 -5.758 1.00 1.13 H new ATOM 209 N ASP A 16 -0.996 -17.186 -5.128 1.00 22.43 N ATOM 210 CA ASP A 16 0.322 -17.049 -4.518 1.00 33.22 C ATOM 211 C ASP A 16 0.606 -15.594 -4.160 1.00 41.32 C ATOM 212 O ASP A 16 0.782 -14.750 -5.039 1.00 45.13 O ATOM 213 CB ASP A 16 1.402 -17.575 -5.464 1.00 23.55 C ATOM 214 CG ASP A 16 2.797 -17.158 -5.039 1.00 54.11 C ATOM 215 OD1 ASP A 16 3.151 -15.978 -5.243 1.00 13.41 O ATOM 216 OD2 ASP A 16 3.533 -18.011 -4.502 1.00 63.23 O ATOM 0 H ASP A 16 -0.982 -17.299 -6.142 1.00 22.43 H new ATOM 0 HA ASP A 16 0.335 -17.639 -3.601 1.00 33.22 H new ATOM 0 HB2 ASP A 16 1.347 -18.663 -5.504 1.00 23.55 H new ATOM 0 HB3 ASP A 16 1.208 -17.209 -6.472 1.00 23.55 H new ATOM 221 N LYS A 17 0.648 -15.306 -2.864 1.00 2.32 N ATOM 222 CA LYS A 17 0.911 -13.953 -2.388 1.00 41.42 C ATOM 223 C LYS A 17 2.278 -13.868 -1.716 1.00 33.10 C ATOM 224 O LYS A 17 2.500 -13.030 -0.842 1.00 2.21 O ATOM 225 CB LYS A 17 -0.179 -13.514 -1.408 1.00 52.52 C ATOM 226 CG LYS A 17 -1.537 -13.315 -2.058 1.00 74.14 C ATOM 227 CD LYS A 17 -2.183 -12.013 -1.614 1.00 74.45 C ATOM 228 CE LYS A 17 -3.653 -11.959 -2.004 1.00 22.24 C ATOM 229 NZ LYS A 17 -3.851 -11.326 -3.337 1.00 4.44 N ATOM 0 H LYS A 17 0.503 -15.992 -2.123 1.00 2.32 H new ATOM 0 HA LYS A 17 0.907 -13.285 -3.249 1.00 41.42 H new ATOM 0 HB2 LYS A 17 -0.269 -14.261 -0.619 1.00 52.52 H new ATOM 0 HB3 LYS A 17 0.126 -12.582 -0.931 1.00 52.52 H new ATOM 0 HG2 LYS A 17 -1.426 -13.316 -3.142 1.00 74.14 H new ATOM 0 HG3 LYS A 17 -2.189 -14.151 -1.804 1.00 74.14 H new ATOM 0 HD2 LYS A 17 -2.088 -11.908 -0.533 1.00 74.45 H new ATOM 0 HD3 LYS A 17 -1.655 -11.172 -2.063 1.00 74.45 H new ATOM 0 HE2 LYS A 17 -4.062 -12.969 -2.017 1.00 22.24 H new ATOM 0 HE3 LYS A 17 -4.208 -11.400 -1.251 1.00 22.24 H new ATOM 0 HZ1 LYS A 17 -4.865 -11.308 -3.566 1.00 4.44 H new ATOM 0 HZ2 LYS A 17 -3.484 -10.353 -3.317 1.00 4.44 H new ATOM 0 HZ3 LYS A 17 -3.342 -11.874 -4.060 1.00 4.44 H new ATOM 243 N CYS A 18 3.191 -14.740 -2.130 1.00 73.40 N ATOM 244 CA CYS A 18 4.536 -14.764 -1.569 1.00 61.11 C ATOM 245 C CYS A 18 5.378 -13.620 -2.126 1.00 40.13 C ATOM 246 O CYS A 18 4.984 -12.954 -3.084 1.00 44.04 O ATOM 247 CB CYS A 18 5.213 -16.103 -1.869 1.00 71.04 C ATOM 248 SG CYS A 18 4.176 -17.557 -1.509 1.00 65.34 S ATOM 0 H CYS A 18 3.023 -15.440 -2.853 1.00 73.40 H new ATOM 0 HA CYS A 18 4.454 -14.640 -0.489 1.00 61.11 H new ATOM 0 HB2 CYS A 18 5.500 -16.126 -2.920 1.00 71.04 H new ATOM 0 HB3 CYS A 18 6.132 -16.172 -1.287 1.00 71.04 H new ATOM 253 N CYS A 19 6.539 -13.397 -1.520 1.00 21.23 N ATOM 254 CA CYS A 19 7.438 -12.334 -1.954 1.00 33.34 C ATOM 255 C CYS A 19 8.800 -12.900 -2.346 1.00 55.23 C ATOM 256 O CYS A 19 8.996 -14.114 -2.367 1.00 61.42 O ATOM 257 CB CYS A 19 7.606 -11.295 -0.843 1.00 74.14 C ATOM 258 SG CYS A 19 7.391 -9.573 -1.398 1.00 70.21 S ATOM 0 H CYS A 19 6.880 -13.939 -0.726 1.00 21.23 H new ATOM 0 HA CYS A 19 6.998 -11.854 -2.828 1.00 33.34 H new ATOM 0 HB2 CYS A 19 6.885 -11.504 -0.053 1.00 74.14 H new ATOM 0 HB3 CYS A 19 8.598 -11.403 -0.406 1.00 74.14 H new ATOM 263 N ALA A 20 9.736 -12.010 -2.657 1.00 4.34 N ATOM 264 CA ALA A 20 11.080 -12.419 -3.046 1.00 70.22 C ATOM 265 C ALA A 20 11.037 -13.429 -4.188 1.00 53.32 C ATOM 266 O ALA A 20 11.931 -14.262 -4.326 1.00 73.51 O ATOM 267 CB ALA A 20 11.821 -13.002 -1.852 1.00 3.30 C ATOM 0 H ALA A 20 9.588 -11.001 -2.647 1.00 4.34 H new ATOM 0 HA ALA A 20 11.615 -11.536 -3.396 1.00 70.22 H new ATOM 0 HB1 ALA A 20 12.823 -13.303 -2.157 1.00 3.30 H new ATOM 0 HB2 ALA A 20 11.892 -12.251 -1.065 1.00 3.30 H new ATOM 0 HB3 ALA A 20 11.280 -13.870 -1.477 1.00 3.30 H new ATOM 273 N ASN A 21 9.991 -13.348 -5.004 1.00 52.32 N ATOM 274 CA ASN A 21 9.831 -14.256 -6.134 1.00 53.11 C ATOM 275 C ASN A 21 9.694 -15.699 -5.657 1.00 42.42 C ATOM 276 O ASN A 21 10.091 -16.634 -6.353 1.00 62.40 O ATOM 277 CB ASN A 21 11.021 -14.132 -7.087 1.00 63.41 C ATOM 278 CG ASN A 21 11.531 -12.708 -7.194 1.00 22.22 C ATOM 279 OD1 ASN A 21 10.854 -11.834 -7.734 1.00 50.52 O ATOM 280 ND2 ASN A 21 12.731 -12.469 -6.678 1.00 22.33 N ATOM 0 H ASN A 21 9.242 -12.663 -4.904 1.00 52.32 H new ATOM 0 HA ASN A 21 8.920 -13.980 -6.664 1.00 53.11 H new ATOM 0 HB2 ASN A 21 11.828 -14.779 -6.742 1.00 63.41 H new ATOM 0 HB3 ASN A 21 10.729 -14.486 -8.076 1.00 63.41 H new ATOM 0 HD21 ASN A 21 13.126 -11.530 -6.720 1.00 22.33 H new ATOM 0 HD22 ASN A 21 13.257 -13.225 -6.239 1.00 22.33 H new ATOM 287 N LEU A 22 9.130 -15.872 -4.467 1.00 52.51 N ATOM 288 CA LEU A 22 8.940 -17.201 -3.896 1.00 54.44 C ATOM 289 C LEU A 22 7.886 -17.982 -4.675 1.00 64.03 C ATOM 290 O LEU A 22 7.327 -17.486 -5.653 1.00 41.23 O ATOM 291 CB LEU A 22 8.528 -17.092 -2.427 1.00 73.02 C ATOM 292 CG LEU A 22 9.650 -16.778 -1.437 1.00 53.10 C ATOM 293 CD1 LEU A 22 9.100 -16.050 -0.220 1.00 74.13 C ATOM 294 CD2 LEU A 22 10.365 -18.054 -1.019 1.00 71.40 C ATOM 0 H LEU A 22 8.796 -15.109 -3.879 1.00 52.51 H new ATOM 0 HA LEU A 22 9.887 -17.737 -3.963 1.00 54.44 H new ATOM 0 HB2 LEU A 22 7.767 -16.317 -2.340 1.00 73.02 H new ATOM 0 HB3 LEU A 22 8.061 -18.031 -2.131 1.00 73.02 H new ATOM 0 HG LEU A 22 10.371 -16.126 -1.930 1.00 53.10 H new ATOM 0 HD11 LEU A 22 9.913 -15.835 0.473 1.00 74.13 H new ATOM 0 HD12 LEU A 22 8.634 -15.116 -0.534 1.00 74.13 H new ATOM 0 HD13 LEU A 22 8.358 -16.677 0.274 1.00 74.13 H new ATOM 0 HD21 LEU A 22 11.160 -17.811 -0.314 1.00 71.40 H new ATOM 0 HD22 LEU A 22 9.654 -18.731 -0.545 1.00 71.40 H new ATOM 0 HD23 LEU A 22 10.794 -18.536 -1.898 1.00 71.40 H new ATOM 306 N VAL A 23 7.619 -19.207 -4.234 1.00 11.14 N ATOM 307 CA VAL A 23 6.630 -20.056 -4.887 1.00 22.31 C ATOM 308 C VAL A 23 5.715 -20.721 -3.865 1.00 1.24 C ATOM 309 O VAL A 23 6.151 -21.096 -2.776 1.00 1.33 O ATOM 310 CB VAL A 23 7.304 -21.146 -5.742 1.00 33.22 C ATOM 311 CG1 VAL A 23 8.238 -21.991 -4.890 1.00 65.40 C ATOM 312 CG2 VAL A 23 6.255 -22.015 -6.420 1.00 11.04 C ATOM 0 H VAL A 23 8.074 -19.634 -3.427 1.00 11.14 H new ATOM 0 HA VAL A 23 6.037 -19.410 -5.535 1.00 22.31 H new ATOM 0 HB VAL A 23 7.897 -20.661 -6.517 1.00 33.22 H new ATOM 0 HG11 VAL A 23 8.705 -22.756 -5.511 1.00 65.40 H new ATOM 0 HG12 VAL A 23 9.009 -21.355 -4.456 1.00 65.40 H new ATOM 0 HG13 VAL A 23 7.670 -22.469 -4.092 1.00 65.40 H new ATOM 0 HG21 VAL A 23 6.748 -22.780 -7.020 1.00 11.04 H new ATOM 0 HG22 VAL A 23 5.634 -22.493 -5.663 1.00 11.04 H new ATOM 0 HG23 VAL A 23 5.630 -21.396 -7.064 1.00 11.04 H new ATOM 322 N CYS A 24 4.443 -20.864 -4.222 1.00 64.42 N ATOM 323 CA CYS A 24 3.465 -21.484 -3.337 1.00 12.02 C ATOM 324 C CYS A 24 3.272 -22.957 -3.685 1.00 24.22 C ATOM 325 O CYS A 24 2.515 -23.297 -4.594 1.00 21.34 O ATOM 326 CB CYS A 24 2.126 -20.748 -3.427 1.00 64.22 C ATOM 327 SG CYS A 24 1.036 -21.009 -1.991 1.00 60.34 S ATOM 0 H CYS A 24 4.066 -20.558 -5.119 1.00 64.42 H new ATOM 0 HA CYS A 24 3.842 -21.417 -2.316 1.00 12.02 H new ATOM 0 HB2 CYS A 24 2.317 -19.680 -3.535 1.00 64.22 H new ATOM 0 HB3 CYS A 24 1.605 -21.072 -4.328 1.00 64.22 H new ATOM 332 N SER A 25 3.963 -23.827 -2.955 1.00 22.12 N ATOM 333 CA SER A 25 3.872 -25.264 -3.188 1.00 14.41 C ATOM 334 C SER A 25 2.442 -25.757 -2.984 1.00 4.02 C ATOM 335 O SER A 25 1.872 -25.611 -1.903 1.00 10.22 O ATOM 336 CB SER A 25 4.821 -26.015 -2.253 1.00 20.02 C ATOM 337 OG SER A 25 4.532 -27.402 -2.240 1.00 63.30 O ATOM 0 H SER A 25 4.592 -23.562 -2.197 1.00 22.12 H new ATOM 0 HA SER A 25 4.162 -25.459 -4.220 1.00 14.41 H new ATOM 0 HB2 SER A 25 5.851 -25.858 -2.573 1.00 20.02 H new ATOM 0 HB3 SER A 25 4.736 -25.613 -1.243 1.00 20.02 H new ATOM 0 HG SER A 25 5.173 -27.864 -1.661 1.00 63.30 H new ATOM 343 N SER A 26 1.870 -26.342 -4.031 1.00 32.10 N ATOM 344 CA SER A 26 0.506 -26.854 -3.969 1.00 71.23 C ATOM 345 C SER A 26 0.421 -28.064 -3.043 1.00 41.33 C ATOM 346 O SER A 26 -0.669 -28.516 -2.691 1.00 5.10 O ATOM 347 CB SER A 26 0.017 -27.234 -5.369 1.00 3.44 C ATOM 348 OG SER A 26 0.007 -28.640 -5.541 1.00 72.11 O ATOM 0 H SER A 26 2.329 -26.473 -4.932 1.00 32.10 H new ATOM 0 HA SER A 26 -0.133 -26.067 -3.569 1.00 71.23 H new ATOM 0 HB2 SER A 26 -0.986 -26.838 -5.527 1.00 3.44 H new ATOM 0 HB3 SER A 26 0.662 -26.777 -6.119 1.00 3.44 H new ATOM 0 HG SER A 26 -0.311 -28.857 -6.442 1.00 72.11 H new ATOM 354 N LYS A 27 1.580 -28.584 -2.652 1.00 55.31 N ATOM 355 CA LYS A 27 1.639 -29.740 -1.766 1.00 64.00 C ATOM 356 C LYS A 27 1.747 -29.304 -0.308 1.00 41.44 C ATOM 357 O LYS A 27 0.840 -29.542 0.490 1.00 42.30 O ATOM 358 CB LYS A 27 2.830 -30.628 -2.133 1.00 24.32 C ATOM 359 CG LYS A 27 2.538 -31.602 -3.261 1.00 61.12 C ATOM 360 CD LYS A 27 2.931 -31.025 -4.611 1.00 74.51 C ATOM 361 CE LYS A 27 2.909 -32.088 -5.699 1.00 23.52 C ATOM 362 NZ LYS A 27 2.581 -31.512 -7.032 1.00 10.42 N ATOM 0 H LYS A 27 2.491 -28.223 -2.935 1.00 55.31 H new ATOM 0 HA LYS A 27 0.717 -30.308 -1.889 1.00 64.00 H new ATOM 0 HB2 LYS A 27 3.670 -29.995 -2.419 1.00 24.32 H new ATOM 0 HB3 LYS A 27 3.140 -31.189 -1.251 1.00 24.32 H new ATOM 0 HG2 LYS A 27 3.080 -32.532 -3.090 1.00 61.12 H new ATOM 0 HG3 LYS A 27 1.476 -31.848 -3.265 1.00 61.12 H new ATOM 0 HD2 LYS A 27 2.248 -30.218 -4.876 1.00 74.51 H new ATOM 0 HD3 LYS A 27 3.928 -30.590 -4.546 1.00 74.51 H new ATOM 0 HE2 LYS A 27 3.881 -32.580 -5.745 1.00 23.52 H new ATOM 0 HE3 LYS A 27 2.176 -32.853 -5.444 1.00 23.52 H new ATOM 0 HZ1 LYS A 27 2.576 -32.269 -7.745 1.00 10.42 H new ATOM 0 HZ2 LYS A 27 1.643 -31.064 -6.996 1.00 10.42 H new ATOM 0 HZ3 LYS A 27 3.295 -30.800 -7.288 1.00 10.42 H new ATOM 376 N HIS A 28 2.861 -28.662 0.032 1.00 74.31 N ATOM 377 CA HIS A 28 3.085 -28.191 1.394 1.00 43.43 C ATOM 378 C HIS A 28 2.215 -26.975 1.698 1.00 31.12 C ATOM 379 O HIS A 28 2.000 -26.627 2.860 1.00 74.45 O ATOM 380 CB HIS A 28 4.560 -27.841 1.598 1.00 14.30 C ATOM 381 CG HIS A 28 5.317 -28.869 2.380 1.00 35.35 C ATOM 382 ND1 HIS A 28 4.941 -29.282 3.641 1.00 30.34 N ATOM 383 CD2 HIS A 28 6.433 -29.571 2.073 1.00 13.34 C ATOM 384 CE1 HIS A 28 5.794 -30.192 4.077 1.00 44.13 C ATOM 385 NE2 HIS A 28 6.709 -30.385 3.144 1.00 61.43 N ATOM 0 H HIS A 28 3.621 -28.457 -0.616 1.00 74.31 H new ATOM 0 HA HIS A 28 2.811 -28.993 2.080 1.00 43.43 H new ATOM 0 HB2 HIS A 28 5.033 -27.716 0.624 1.00 14.30 H new ATOM 0 HB3 HIS A 28 4.630 -26.882 2.111 1.00 14.30 H new ATOM 0 HD2 HIS A 28 7.001 -29.503 1.157 1.00 13.34 H new ATOM 0 HE1 HIS A 28 5.751 -30.693 5.033 1.00 44.13 H new ATOM 0 HE2 HIS A 28 7.494 -31.034 3.209 1.00 61.43 H new ATOM 393 N LYS A 29 1.717 -26.332 0.648 1.00 41.24 N ATOM 394 CA LYS A 29 0.870 -25.155 0.801 1.00 33.32 C ATOM 395 C LYS A 29 1.592 -24.062 1.582 1.00 65.32 C ATOM 396 O LYS A 29 1.135 -23.639 2.643 1.00 14.41 O ATOM 397 CB LYS A 29 -0.433 -25.529 1.513 1.00 44.12 C ATOM 398 CG LYS A 29 -1.110 -26.760 0.936 1.00 65.12 C ATOM 399 CD LYS A 29 -2.511 -26.939 1.494 1.00 14.11 C ATOM 400 CE LYS A 29 -2.505 -27.793 2.753 1.00 54.41 C ATOM 401 NZ LYS A 29 -2.282 -26.974 3.977 1.00 71.31 N ATOM 0 H LYS A 29 1.886 -26.606 -0.320 1.00 41.24 H new ATOM 0 HA LYS A 29 0.638 -24.773 -0.193 1.00 33.32 H new ATOM 0 HB2 LYS A 29 -0.224 -25.701 2.569 1.00 44.12 H new ATOM 0 HB3 LYS A 29 -1.122 -24.686 1.458 1.00 44.12 H new ATOM 0 HG2 LYS A 29 -1.158 -26.675 -0.150 1.00 65.12 H new ATOM 0 HG3 LYS A 29 -0.512 -27.644 1.160 1.00 65.12 H new ATOM 0 HD2 LYS A 29 -2.942 -25.963 1.717 1.00 14.11 H new ATOM 0 HD3 LYS A 29 -3.147 -27.404 0.741 1.00 14.11 H new ATOM 0 HE2 LYS A 29 -3.454 -28.322 2.838 1.00 54.41 H new ATOM 0 HE3 LYS A 29 -1.724 -28.550 2.675 1.00 54.41 H new ATOM 0 HZ1 LYS A 29 -1.501 -27.381 4.530 1.00 71.31 H new ATOM 0 HZ2 LYS A 29 -2.041 -26.000 3.704 1.00 71.31 H new ATOM 0 HZ3 LYS A 29 -3.148 -26.968 4.553 1.00 71.31 H new ATOM 415 N TRP A 30 2.722 -23.610 1.049 1.00 13.32 N ATOM 416 CA TRP A 30 3.507 -22.564 1.696 1.00 35.42 C ATOM 417 C TRP A 30 4.444 -21.892 0.700 1.00 64.14 C ATOM 418 O TRP A 30 4.618 -22.368 -0.423 1.00 25.23 O ATOM 419 CB TRP A 30 4.311 -23.148 2.859 1.00 41.12 C ATOM 420 CG TRP A 30 5.330 -24.159 2.428 1.00 42.14 C ATOM 421 CD1 TRP A 30 5.494 -24.674 1.173 1.00 32.14 C ATOM 422 CD2 TRP A 30 6.325 -24.778 3.251 1.00 52.24 C ATOM 423 NE1 TRP A 30 6.530 -25.576 1.167 1.00 23.23 N ATOM 424 CE2 TRP A 30 7.057 -25.657 2.429 1.00 21.11 C ATOM 425 CE3 TRP A 30 6.669 -24.673 4.601 1.00 65.52 C ATOM 426 CZ2 TRP A 30 8.111 -26.426 2.916 1.00 72.23 C ATOM 427 CZ3 TRP A 30 7.715 -25.438 5.082 1.00 3.33 C ATOM 428 CH2 TRP A 30 8.427 -26.304 4.242 1.00 75.24 C ATOM 0 H TRP A 30 3.115 -23.951 0.172 1.00 13.32 H new ATOM 0 HA TRP A 30 2.818 -21.812 2.081 1.00 35.42 H new ATOM 0 HB2 TRP A 30 4.814 -22.338 3.387 1.00 41.12 H new ATOM 0 HB3 TRP A 30 3.626 -23.613 3.568 1.00 41.12 H new ATOM 0 HD1 TRP A 30 4.897 -24.411 0.312 1.00 32.14 H new ATOM 0 HE1 TRP A 30 6.854 -26.101 0.355 1.00 23.23 H new ATOM 0 HE3 TRP A 30 6.128 -24.007 5.256 1.00 65.52 H new ATOM 0 HZ2 TRP A 30 8.660 -27.095 2.270 1.00 72.23 H new ATOM 0 HZ3 TRP A 30 7.988 -25.367 6.124 1.00 3.33 H new ATOM 0 HH2 TRP A 30 9.241 -26.886 4.648 1.00 75.24 H new ATOM 439 N CYS A 31 5.047 -20.783 1.116 1.00 71.32 N ATOM 440 CA CYS A 31 5.967 -20.045 0.260 1.00 63.04 C ATOM 441 C CYS A 31 7.375 -20.628 0.344 1.00 0.12 C ATOM 442 O CYS A 31 8.187 -20.202 1.166 1.00 62.42 O ATOM 443 CB CYS A 31 5.991 -18.567 0.655 1.00 33.30 C ATOM 444 SG CYS A 31 4.369 -17.744 0.551 1.00 31.03 S ATOM 0 H CYS A 31 4.914 -20.376 2.042 1.00 71.32 H new ATOM 0 HA CYS A 31 5.617 -20.134 -0.768 1.00 63.04 H new ATOM 0 HB2 CYS A 31 6.366 -18.480 1.675 1.00 33.30 H new ATOM 0 HB3 CYS A 31 6.696 -18.041 0.011 1.00 33.30 H new ATOM 449 N LYS A 32 7.657 -21.604 -0.511 1.00 64.54 N ATOM 450 CA LYS A 32 8.966 -22.246 -0.536 1.00 45.02 C ATOM 451 C LYS A 32 9.800 -21.736 -1.707 1.00 62.03 C ATOM 452 O LYS A 32 9.355 -20.882 -2.473 1.00 64.43 O ATOM 453 CB LYS A 32 8.811 -23.765 -0.631 1.00 30.54 C ATOM 454 CG LYS A 32 8.068 -24.225 -1.873 1.00 41.12 C ATOM 455 CD LYS A 32 9.018 -24.804 -2.908 1.00 73.23 C ATOM 456 CE LYS A 32 9.646 -26.102 -2.424 1.00 1.23 C ATOM 457 NZ LYS A 32 10.165 -26.922 -3.553 1.00 23.21 N ATOM 0 H LYS A 32 6.996 -21.969 -1.197 1.00 64.54 H new ATOM 0 HA LYS A 32 9.482 -21.997 0.391 1.00 45.02 H new ATOM 0 HB2 LYS A 32 9.800 -24.224 -0.619 1.00 30.54 H new ATOM 0 HB3 LYS A 32 8.282 -24.124 0.252 1.00 30.54 H new ATOM 0 HG2 LYS A 32 7.327 -24.975 -1.598 1.00 41.12 H new ATOM 0 HG3 LYS A 32 7.525 -23.385 -2.306 1.00 41.12 H new ATOM 0 HD2 LYS A 32 8.479 -24.984 -3.838 1.00 73.23 H new ATOM 0 HD3 LYS A 32 9.802 -24.080 -3.129 1.00 73.23 H new ATOM 0 HE2 LYS A 32 10.460 -25.877 -1.735 1.00 1.23 H new ATOM 0 HE3 LYS A 32 8.907 -26.678 -1.867 1.00 1.23 H new ATOM 0 HZ1 LYS A 32 10.585 -27.798 -3.182 1.00 23.21 H new ATOM 0 HZ2 LYS A 32 9.384 -27.159 -4.198 1.00 23.21 H new ATOM 0 HZ3 LYS A 32 10.889 -26.383 -4.069 1.00 23.21 H new ATOM 471 N GLY A 33 11.012 -22.267 -1.841 1.00 2.53 N ATOM 472 CA GLY A 33 11.888 -21.854 -2.922 1.00 12.52 C ATOM 473 C GLY A 33 11.751 -22.734 -4.148 1.00 33.53 C ATOM 474 O GLY A 33 11.911 -23.953 -4.068 1.00 14.44 O ATOM 0 H GLY A 33 11.403 -22.976 -1.220 1.00 2.53 H new ATOM 0 HA2 GLY A 33 11.664 -20.822 -3.193 1.00 12.52 H new ATOM 0 HA3 GLY A 33 12.922 -21.876 -2.576 1.00 12.52 H new ATOM 478 N LYS A 34 11.452 -22.119 -5.286 1.00 52.54 N ATOM 479 CA LYS A 34 11.292 -22.854 -6.535 1.00 42.35 C ATOM 480 C LYS A 34 12.636 -23.376 -7.035 1.00 15.20 C ATOM 481 O LYS A 34 13.511 -22.599 -7.419 1.00 70.24 O ATOM 482 CB LYS A 34 10.653 -21.959 -7.600 1.00 2.22 C ATOM 483 CG LYS A 34 9.916 -22.730 -8.681 1.00 22.43 C ATOM 484 CD LYS A 34 8.960 -21.835 -9.451 1.00 61.53 C ATOM 485 CE LYS A 34 9.706 -20.761 -10.228 1.00 71.32 C ATOM 486 NZ LYS A 34 8.903 -20.245 -11.371 1.00 60.33 N ATOM 0 H LYS A 34 11.315 -21.112 -5.370 1.00 52.54 H new ATOM 0 HA LYS A 34 10.639 -23.705 -6.345 1.00 42.35 H new ATOM 0 HB2 LYS A 34 9.957 -21.273 -7.116 1.00 2.22 H new ATOM 0 HB3 LYS A 34 11.429 -21.351 -8.065 1.00 2.22 H new ATOM 0 HG2 LYS A 34 10.636 -23.172 -9.369 1.00 22.43 H new ATOM 0 HG3 LYS A 34 9.362 -23.552 -8.229 1.00 22.43 H new ATOM 0 HD2 LYS A 34 8.369 -22.439 -10.139 1.00 61.53 H new ATOM 0 HD3 LYS A 34 8.262 -21.366 -8.758 1.00 61.53 H new ATOM 0 HE2 LYS A 34 9.957 -19.937 -9.560 1.00 71.32 H new ATOM 0 HE3 LYS A 34 10.646 -21.168 -10.599 1.00 71.32 H new ATOM 0 HZ1 LYS A 34 9.446 -19.515 -11.875 1.00 60.33 H new ATOM 0 HZ2 LYS A 34 8.685 -21.026 -12.022 1.00 60.33 H new ATOM 0 HZ3 LYS A 34 8.017 -19.833 -11.015 1.00 60.33 H new ATOM 500 N LEU A 35 12.792 -24.695 -7.028 1.00 52.02 N ATOM 501 CA LEU A 35 14.029 -25.321 -7.482 1.00 74.33 C ATOM 502 C LEU A 35 13.903 -25.790 -8.928 1.00 54.14 C ATOM 503 O LEU A 35 14.876 -25.779 -9.682 1.00 55.22 O ATOM 504 CB LEU A 35 14.386 -26.504 -6.580 1.00 54.03 C ATOM 505 CG LEU A 35 15.874 -26.834 -6.464 1.00 61.44 C ATOM 506 CD1 LEU A 35 16.128 -27.741 -5.270 1.00 42.10 C ATOM 507 CD2 LEU A 35 16.378 -27.483 -7.745 1.00 74.24 C ATOM 0 H LEU A 35 12.078 -25.352 -6.713 1.00 52.02 H new ATOM 0 HA LEU A 35 14.824 -24.578 -7.428 1.00 74.33 H new ATOM 0 HB2 LEU A 35 14.000 -26.303 -5.581 1.00 54.03 H new ATOM 0 HB3 LEU A 35 13.866 -27.388 -6.951 1.00 54.03 H new ATOM 0 HG LEU A 35 16.422 -25.904 -6.311 1.00 61.44 H new ATOM 0 HD11 LEU A 35 17.193 -27.965 -5.203 1.00 42.10 H new ATOM 0 HD12 LEU A 35 15.805 -27.240 -4.357 1.00 42.10 H new ATOM 0 HD13 LEU A 35 15.569 -28.669 -5.392 1.00 42.10 H new ATOM 0 HD21 LEU A 35 17.439 -27.711 -7.644 1.00 74.24 H new ATOM 0 HD22 LEU A 35 15.825 -28.404 -7.928 1.00 74.24 H new ATOM 0 HD23 LEU A 35 16.232 -26.799 -8.581 1.00 74.24 H new