USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 249 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 24 ASN : amide:sc= 0.915 K(o=1.3,f=-2.8!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.41 K(o=1.3,f=-2.8) USER MOD Single : A 9 GLN : amide:sc= -0.133 K(o=-0.13,f=-0.66) USER MOD Single : A 11 GLN : amide:sc= -0.0729 X(o=-0.073,f=-0.07) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 1.06 K(o=1.1,f=-4!) USER MOD Single : A 22 ASN : amide:sc= 0.718 K(o=0.72,f=-0.011) USER MOD Single : A 29 ASN : amide:sc= -0.0604 K(o=-0.06,f=-1) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -26:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.411 9.450 -1.568 1.00 0.00 N ATOM 55 CA GLN A 9 -5.058 8.385 -2.498 1.00 0.00 C ATOM 56 C GLN A 9 -3.998 7.453 -1.902 1.00 0.00 C ATOM 57 O GLN A 9 -4.076 6.239 -2.077 1.00 0.00 O ATOM 58 CB GLN A 9 -4.601 8.999 -3.829 1.00 0.00 C ATOM 59 CG GLN A 9 -4.438 7.956 -4.942 1.00 0.00 C ATOM 60 CD GLN A 9 -5.739 7.212 -5.238 1.00 0.00 C ATOM 61 OE1 GLN A 9 -5.891 6.049 -4.874 1.00 0.00 O ATOM 62 NE2 GLN A 9 -6.682 7.884 -5.900 1.00 0.00 N ATOM 0 HA GLN A 9 -5.938 7.770 -2.687 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.325 9.750 -4.145 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.652 9.514 -3.679 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.090 8.449 -5.850 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.670 7.238 -4.654 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.516 8.849 -6.185 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.569 7.433 -6.122 1.00 0.00 H new ATOM 71 N CYS A 10 -3.014 8.014 -1.188 1.00 0.00 N ATOM 72 CA CYS A 10 -2.000 7.231 -0.495 1.00 0.00 C ATOM 73 C CYS A 10 -2.657 6.355 0.574 1.00 0.00 C ATOM 74 O CYS A 10 -2.362 5.165 0.643 1.00 0.00 O ATOM 75 CB CYS A 10 -0.920 8.147 0.094 1.00 0.00 C ATOM 76 SG CYS A 10 -0.111 9.218 -1.124 1.00 0.00 S ATOM 0 H CYS A 10 -2.904 9.022 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.505 6.571 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.370 8.770 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.163 7.532 0.580 1.00 0.00 H new ATOM 81 N GLN A 11 -3.557 6.930 1.386 1.00 0.00 N ATOM 82 CA GLN A 11 -4.246 6.202 2.448 1.00 0.00 C ATOM 83 C GLN A 11 -5.069 5.040 1.886 1.00 0.00 C ATOM 84 O GLN A 11 -4.990 3.924 2.396 1.00 0.00 O ATOM 85 CB GLN A 11 -5.137 7.122 3.300 1.00 0.00 C ATOM 86 CG GLN A 11 -4.485 8.430 3.766 1.00 0.00 C ATOM 87 CD GLN A 11 -3.019 8.279 4.167 1.00 0.00 C ATOM 88 OE1 GLN A 11 -2.696 7.548 5.100 1.00 0.00 O ATOM 89 NE2 GLN A 11 -2.125 8.974 3.459 1.00 0.00 N ATOM 0 H GLN A 11 -3.823 7.912 1.320 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.471 5.796 3.098 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.030 7.367 2.725 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.466 6.567 4.179 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.559 9.167 2.966 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.046 8.822 4.614 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.434 9.570 2.691 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.133 8.909 3.686 1.00 0.00 H new ATOM 98 N ARG A 12 -5.851 5.311 0.835 1.00 0.00 N ATOM 99 CA ARG A 12 -6.672 4.331 0.139 1.00 0.00 C ATOM 100 C ARG A 12 -5.820 3.154 -0.334 1.00 0.00 C ATOM 101 O ARG A 12 -6.173 2.001 -0.091 1.00 0.00 O ATOM 102 CB ARG A 12 -7.373 5.004 -1.047 1.00 0.00 C ATOM 103 CG ARG A 12 -8.528 5.903 -0.583 1.00 0.00 C ATOM 104 CD ARG A 12 -8.931 6.907 -1.667 1.00 0.00 C ATOM 105 NE ARG A 12 -9.187 6.250 -2.955 1.00 0.00 N ATOM 106 CZ ARG A 12 -9.427 6.898 -4.107 1.00 0.00 C ATOM 107 NH1 ARG A 12 -9.465 8.237 -4.146 1.00 0.00 N ATOM 108 NH2 ARG A 12 -9.631 6.196 -5.229 1.00 0.00 N ATOM 0 H ARG A 12 -5.928 6.248 0.439 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.425 3.943 0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.651 5.598 -1.608 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.755 4.241 -1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.387 5.286 -0.320 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.233 6.439 0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.825 7.444 -1.350 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.140 7.647 -1.788 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.182 5.230 -2.977 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.311 8.777 -3.294 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.648 8.717 -5.027 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.604 5.177 -5.205 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.814 6.681 -6.108 1.00 0.00 H new ATOM 122 N ARG A 13 -4.698 3.444 -1.003 1.00 0.00 N ATOM 123 CA ARG A 13 -3.793 2.417 -1.494 1.00 0.00 C ATOM 124 C ARG A 13 -3.162 1.621 -0.349 1.00 0.00 C ATOM 125 O ARG A 13 -3.046 0.404 -0.470 1.00 0.00 O ATOM 126 CB ARG A 13 -2.724 3.034 -2.397 1.00 0.00 C ATOM 127 CG ARG A 13 -3.316 3.472 -3.742 1.00 0.00 C ATOM 128 CD ARG A 13 -2.246 4.165 -4.587 1.00 0.00 C ATOM 129 NE ARG A 13 -1.853 5.444 -3.987 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.893 6.250 -4.465 1.00 0.00 C ATOM 131 NH1 ARG A 13 -0.125 5.869 -5.495 1.00 0.00 N ATOM 132 NH2 ARG A 13 -0.706 7.452 -3.909 1.00 0.00 N ATOM 0 H ARG A 13 -4.399 4.396 -1.215 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.377 1.712 -2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.275 3.893 -1.898 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.926 2.311 -2.567 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.707 2.606 -4.275 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.154 4.149 -3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.373 3.518 -4.678 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.625 4.333 -5.595 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.345 5.743 -3.145 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.267 4.956 -5.926 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.601 6.493 -5.848 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.291 7.749 -3.128 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.022 8.071 -4.266 1.00 0.00 H new ATOM 146 N PHE A 14 -2.764 2.275 0.754 1.00 0.00 N ATOM 147 CA PHE A 14 -2.228 1.573 1.918 1.00 0.00 C ATOM 148 C PHE A 14 -3.249 0.570 2.453 1.00 0.00 C ATOM 149 O PHE A 14 -2.923 -0.602 2.621 1.00 0.00 O ATOM 150 CB PHE A 14 -1.822 2.541 3.043 1.00 0.00 C ATOM 151 CG PHE A 14 -0.741 3.558 2.727 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.376 3.209 1.947 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.796 4.835 3.321 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.371 4.162 1.682 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.165 5.807 3.001 1.00 0.00 C ATOM 156 CZ PHE A 14 1.236 5.477 2.154 1.00 0.00 C ATOM 0 H PHE A 14 -2.806 3.289 0.858 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.332 1.047 1.587 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.713 3.083 3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.489 1.948 3.895 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.468 2.208 1.552 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.581 5.067 4.026 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.245 3.883 1.112 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.081 6.805 3.405 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.953 6.232 1.867 1.00 0.00 H new ATOM 166 N TYR A 15 -4.475 1.037 2.714 1.00 0.00 N ATOM 167 CA TYR A 15 -5.576 0.229 3.222 1.00 0.00 C ATOM 168 C TYR A 15 -5.824 -0.978 2.315 1.00 0.00 C ATOM 169 O TYR A 15 -5.852 -2.111 2.792 1.00 0.00 O ATOM 170 CB TYR A 15 -6.818 1.119 3.345 1.00 0.00 C ATOM 171 CG TYR A 15 -8.072 0.418 3.830 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.299 0.251 5.209 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.053 0.010 2.907 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.521 -0.278 5.663 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.262 -0.546 3.360 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.497 -0.686 4.739 1.00 0.00 C ATOM 177 OH TYR A 15 -11.672 -1.220 5.183 1.00 0.00 O ATOM 0 H TYR A 15 -4.730 2.014 2.572 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.328 -0.167 4.207 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.592 1.938 4.028 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.024 1.564 2.371 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.534 0.529 5.919 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.876 0.124 1.848 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.709 -0.370 6.723 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.010 -0.865 2.649 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.238 -1.449 4.416 1.00 0.00 H new ATOM 187 N GLU A 16 -5.989 -0.731 1.009 1.00 0.00 N ATOM 188 CA GLU A 16 -6.213 -1.771 0.016 1.00 0.00 C ATOM 189 C GLU A 16 -5.090 -2.809 0.080 1.00 0.00 C ATOM 190 O GLU A 16 -5.367 -3.991 0.259 1.00 0.00 O ATOM 191 CB GLU A 16 -6.343 -1.134 -1.378 1.00 0.00 C ATOM 192 CG GLU A 16 -6.928 -2.087 -2.433 1.00 0.00 C ATOM 193 CD GLU A 16 -6.020 -3.270 -2.766 1.00 0.00 C ATOM 194 OE1 GLU A 16 -4.858 -3.010 -3.146 1.00 0.00 O ATOM 195 OE2 GLU A 16 -6.505 -4.415 -2.634 1.00 0.00 O ATOM 0 H GLU A 16 -5.969 0.210 0.615 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.146 -2.294 0.227 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.976 -0.249 -1.307 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.360 -0.797 -1.708 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.886 -2.465 -2.076 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.127 -1.526 -3.346 1.00 0.00 H new ATOM 202 N ALA A 17 -3.836 -2.359 -0.058 1.00 0.00 N ATOM 203 CA ALA A 17 -2.650 -3.206 -0.050 1.00 0.00 C ATOM 204 C ALA A 17 -2.594 -4.083 1.202 1.00 0.00 C ATOM 205 O ALA A 17 -2.348 -5.281 1.089 1.00 0.00 O ATOM 206 CB ALA A 17 -1.394 -2.342 -0.180 1.00 0.00 C ATOM 0 H ALA A 17 -3.620 -1.370 -0.181 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.701 -3.879 -0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.511 -2.981 -0.173 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.431 -1.784 -1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.344 -1.645 0.656 1.00 0.00 H new ATOM 212 N LEU A 18 -2.839 -3.494 2.381 1.00 0.00 N ATOM 213 CA LEU A 18 -2.875 -4.198 3.659 1.00 0.00 C ATOM 214 C LEU A 18 -3.779 -5.431 3.552 1.00 0.00 C ATOM 215 O LEU A 18 -3.377 -6.536 3.914 1.00 0.00 O ATOM 216 CB LEU A 18 -3.355 -3.239 4.766 1.00 0.00 C ATOM 217 CG LEU A 18 -2.868 -3.551 6.194 1.00 0.00 C ATOM 218 CD1 LEU A 18 -3.195 -4.971 6.664 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.367 -3.279 6.359 1.00 0.00 C ATOM 0 H LEU A 18 -3.021 -2.494 2.468 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.873 -4.541 3.919 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.035 -2.230 4.508 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.445 -3.237 4.769 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.428 -2.868 6.833 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.820 -5.114 7.678 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.275 -5.119 6.652 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.723 -5.693 5.997 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.065 -3.512 7.380 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.806 -3.903 5.663 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.163 -2.229 6.151 1.00 0.00 H new ATOM 231 N HIS A 19 -4.996 -5.234 3.034 1.00 0.00 N ATOM 232 CA HIS A 19 -6.021 -6.266 2.950 1.00 0.00 C ATOM 233 C HIS A 19 -5.962 -7.066 1.641 1.00 0.00 C ATOM 234 O HIS A 19 -6.821 -7.918 1.425 1.00 0.00 O ATOM 235 CB HIS A 19 -7.397 -5.604 3.109 1.00 0.00 C ATOM 236 CG HIS A 19 -7.490 -4.653 4.277 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.912 -4.913 5.511 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.043 -3.401 4.394 1.00 0.00 C ATOM 239 CE1 HIS A 19 -7.111 -3.829 6.280 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.799 -2.874 5.657 1.00 0.00 N ATOM 0 H HIS A 19 -5.296 -4.335 2.656 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.842 -6.983 3.751 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.636 -5.063 2.193 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.152 -6.382 3.226 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.592 -2.896 3.613 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.751 -3.742 7.295 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -8.082 -1.965 6.023 1.00 0.00 H new ATOM 248 N ASP A 20 -4.983 -6.804 0.762 1.00 0.00 N ATOM 249 CA ASP A 20 -4.950 -7.380 -0.575 1.00 0.00 C ATOM 250 C ASP A 20 -4.575 -8.868 -0.521 1.00 0.00 C ATOM 251 O ASP A 20 -3.502 -9.194 -0.016 1.00 0.00 O ATOM 252 CB ASP A 20 -3.955 -6.609 -1.449 1.00 0.00 C ATOM 253 CG ASP A 20 -3.892 -7.194 -2.854 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.830 -6.925 -3.636 1.00 0.00 O ATOM 255 OD2 ASP A 20 -2.908 -7.915 -3.120 1.00 0.00 O ATOM 0 H ASP A 20 -4.197 -6.187 0.965 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.945 -7.300 -1.013 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.248 -5.560 -1.501 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.965 -6.641 -0.994 1.00 0.00 H new ATOM 260 N PRO A 21 -5.422 -9.775 -1.040 1.00 0.00 N ATOM 261 CA PRO A 21 -5.152 -11.205 -1.050 1.00 0.00 C ATOM 262 C PRO A 21 -4.205 -11.604 -2.189 1.00 0.00 C ATOM 263 O PRO A 21 -3.492 -12.597 -2.066 1.00 0.00 O ATOM 264 CB PRO A 21 -6.524 -11.857 -1.230 1.00 0.00 C ATOM 265 CG PRO A 21 -7.268 -10.852 -2.108 1.00 0.00 C ATOM 266 CD PRO A 21 -6.732 -9.505 -1.617 1.00 0.00 C ATOM 0 HA PRO A 21 -4.653 -11.523 -0.135 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.448 -12.833 -1.709 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.027 -12.009 -0.275 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.059 -11.008 -3.166 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.348 -10.927 -1.982 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.656 -8.793 -2.439 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.401 -9.066 -0.876 1.00 0.00 H new ATOM 274 N ASN A 22 -4.214 -10.850 -3.298 1.00 0.00 N ATOM 275 CA ASN A 22 -3.504 -11.190 -4.526 1.00 0.00 C ATOM 276 C ASN A 22 -1.996 -11.297 -4.298 1.00 0.00 C ATOM 277 O ASN A 22 -1.374 -12.262 -4.738 1.00 0.00 O ATOM 278 CB ASN A 22 -3.815 -10.162 -5.624 1.00 0.00 C ATOM 279 CG ASN A 22 -5.314 -10.053 -5.896 1.00 0.00 C ATOM 280 OD1 ASN A 22 -5.883 -10.895 -6.587 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.961 -9.018 -5.356 1.00 0.00 N ATOM 0 H ASN A 22 -4.727 -9.971 -3.361 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.854 -12.170 -4.851 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.428 -9.187 -5.328 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.299 -10.444 -6.542 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.963 -8.906 -5.511 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.454 -8.340 -4.788 1.00 0.00 H new ATOM 288 N LEU A 23 -1.417 -10.309 -3.607 1.00 0.00 N ATOM 289 CA LEU A 23 0.001 -10.271 -3.287 1.00 0.00 C ATOM 290 C LEU A 23 0.243 -10.976 -1.953 1.00 0.00 C ATOM 291 O LEU A 23 -0.621 -10.975 -1.077 1.00 0.00 O ATOM 292 CB LEU A 23 0.486 -8.816 -3.211 1.00 0.00 C ATOM 293 CG LEU A 23 0.244 -7.999 -4.493 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.803 -6.585 -4.296 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.885 -8.641 -5.729 1.00 0.00 C ATOM 0 H LEU A 23 -1.934 -9.505 -3.252 1.00 0.00 H new ATOM 0 HA LEU A 23 0.559 -10.784 -4.070 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.015 -8.321 -2.379 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.553 -8.812 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.831 -7.968 -4.670 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.636 -5.999 -5.200 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.299 -6.108 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.872 -6.642 -4.093 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.684 -8.024 -6.605 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.962 -8.720 -5.581 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.466 -9.635 -5.881 1.00 0.00 H new ATOM 307 N ASN A 24 1.435 -11.564 -1.805 1.00 0.00 N ATOM 308 CA ASN A 24 1.881 -12.204 -0.574 1.00 0.00 C ATOM 309 C ASN A 24 2.586 -11.170 0.306 1.00 0.00 C ATOM 310 O ASN A 24 2.620 -9.990 -0.032 1.00 0.00 O ATOM 311 CB ASN A 24 2.808 -13.384 -0.902 1.00 0.00 C ATOM 312 CG ASN A 24 4.125 -12.923 -1.524 1.00 0.00 C ATOM 313 OD1 ASN A 24 5.089 -12.637 -0.818 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.160 -12.847 -2.853 1.00 0.00 N ATOM 0 H ASN A 24 2.126 -11.606 -2.554 1.00 0.00 H new ATOM 0 HA ASN A 24 1.023 -12.596 -0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.015 -13.946 0.009 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.301 -14.063 -1.588 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.012 -12.541 -3.324 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.335 -13.094 -3.400 1.00 0.00 H new ATOM 321 N GLU A 25 3.153 -11.620 1.430 1.00 0.00 N ATOM 322 CA GLU A 25 3.806 -10.776 2.421 1.00 0.00 C ATOM 323 C GLU A 25 4.846 -9.847 1.785 1.00 0.00 C ATOM 324 O GLU A 25 4.809 -8.638 2.001 1.00 0.00 O ATOM 325 CB GLU A 25 4.443 -11.677 3.492 1.00 0.00 C ATOM 326 CG GLU A 25 5.076 -10.891 4.648 1.00 0.00 C ATOM 327 CD GLU A 25 4.033 -10.105 5.438 1.00 0.00 C ATOM 328 OE1 GLU A 25 3.371 -10.736 6.290 1.00 0.00 O ATOM 329 OE2 GLU A 25 3.910 -8.889 5.176 1.00 0.00 O ATOM 0 H GLU A 25 3.168 -12.610 1.677 1.00 0.00 H new ATOM 0 HA GLU A 25 3.060 -10.129 2.883 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.683 -12.348 3.891 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.205 -12.301 3.026 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.594 -11.580 5.315 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.826 -10.205 4.254 1.00 0.00 H new ATOM 336 N GLU A 26 5.773 -10.416 1.007 1.00 0.00 N ATOM 337 CA GLU A 26 6.912 -9.694 0.458 1.00 0.00 C ATOM 338 C GLU A 26 6.458 -8.629 -0.539 1.00 0.00 C ATOM 339 O GLU A 26 6.857 -7.471 -0.433 1.00 0.00 O ATOM 340 CB GLU A 26 7.892 -10.677 -0.201 1.00 0.00 C ATOM 341 CG GLU A 26 8.340 -11.804 0.739 1.00 0.00 C ATOM 342 CD GLU A 26 8.906 -11.268 2.050 1.00 0.00 C ATOM 343 OE1 GLU A 26 10.049 -10.763 2.011 1.00 0.00 O ATOM 344 OE2 GLU A 26 8.185 -11.368 3.067 1.00 0.00 O ATOM 0 H GLU A 26 5.748 -11.401 0.742 1.00 0.00 H new ATOM 0 HA GLU A 26 7.424 -9.185 1.275 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.422 -11.113 -1.082 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.769 -10.130 -0.546 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.493 -12.457 0.951 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.095 -12.412 0.241 1.00 0.00 H new ATOM 351 N GLN A 27 5.626 -9.024 -1.507 1.00 0.00 N ATOM 352 CA GLN A 27 5.145 -8.137 -2.557 1.00 0.00 C ATOM 353 C GLN A 27 4.194 -7.076 -1.995 1.00 0.00 C ATOM 354 O GLN A 27 4.190 -5.945 -2.476 1.00 0.00 O ATOM 355 CB GLN A 27 4.502 -8.960 -3.680 1.00 0.00 C ATOM 356 CG GLN A 27 5.535 -9.496 -4.684 1.00 0.00 C ATOM 357 CD GLN A 27 6.651 -10.322 -4.043 1.00 0.00 C ATOM 358 OE1 GLN A 27 6.509 -11.527 -3.859 1.00 0.00 O ATOM 359 NE2 GLN A 27 7.773 -9.681 -3.707 1.00 0.00 N ATOM 0 H GLN A 27 5.268 -9.976 -1.580 1.00 0.00 H new ATOM 0 HA GLN A 27 5.991 -7.597 -2.981 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.955 -9.797 -3.245 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.774 -8.343 -4.207 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.022 -10.109 -5.425 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.979 -8.655 -5.217 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.857 -8.678 -3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.546 -10.194 -3.283 1.00 0.00 H new ATOM 368 N ARG A 28 3.405 -7.423 -0.971 1.00 0.00 N ATOM 369 CA ARG A 28 2.573 -6.470 -0.251 1.00 0.00 C ATOM 370 C ARG A 28 3.453 -5.402 0.399 1.00 0.00 C ATOM 371 O ARG A 28 3.194 -4.215 0.233 1.00 0.00 O ATOM 372 CB ARG A 28 1.716 -7.203 0.787 1.00 0.00 C ATOM 373 CG ARG A 28 0.811 -6.234 1.554 1.00 0.00 C ATOM 374 CD ARG A 28 -0.094 -6.988 2.531 1.00 0.00 C ATOM 375 NE ARG A 28 0.682 -7.621 3.602 1.00 0.00 N ATOM 376 CZ ARG A 28 0.157 -8.162 4.713 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.167 -8.166 4.923 1.00 0.00 N ATOM 378 NH2 ARG A 28 0.971 -8.706 5.626 1.00 0.00 N ATOM 0 H ARG A 28 3.330 -8.379 -0.622 1.00 0.00 H new ATOM 0 HA ARG A 28 1.899 -5.972 -0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.105 -7.956 0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.363 -7.730 1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.422 -5.514 2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.201 -5.667 0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.819 -6.298 2.964 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.660 -7.748 1.992 1.00 0.00 H new ATOM 0 HE ARG A 28 1.696 -7.653 3.495 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.794 -7.753 4.233 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.547 -8.582 5.773 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.980 -8.707 5.474 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.583 -9.120 6.474 1.00 0.00 H new ATOM 392 N ASN A 29 4.493 -5.815 1.131 1.00 0.00 N ATOM 393 CA ASN A 29 5.411 -4.888 1.783 1.00 0.00 C ATOM 394 C ASN A 29 6.124 -4.007 0.754 1.00 0.00 C ATOM 395 O ASN A 29 6.286 -2.812 0.988 1.00 0.00 O ATOM 396 CB ASN A 29 6.419 -5.654 2.651 1.00 0.00 C ATOM 397 CG ASN A 29 5.755 -6.403 3.808 1.00 0.00 C ATOM 398 OD1 ASN A 29 4.614 -6.127 4.170 1.00 0.00 O ATOM 399 ND2 ASN A 29 6.474 -7.362 4.395 1.00 0.00 N ATOM 0 H ASN A 29 4.718 -6.798 1.285 1.00 0.00 H new ATOM 0 HA ASN A 29 4.832 -4.232 2.433 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.962 -6.365 2.028 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.153 -4.954 3.051 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.079 -7.893 5.171 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.419 -7.564 4.068 1.00 0.00 H new ATOM 406 N ALA A 30 6.535 -4.585 -0.384 1.00 0.00 N ATOM 407 CA ALA A 30 7.138 -3.852 -1.490 1.00 0.00 C ATOM 408 C ALA A 30 6.192 -2.760 -2.001 1.00 0.00 C ATOM 409 O ALA A 30 6.607 -1.617 -2.196 1.00 0.00 O ATOM 410 CB ALA A 30 7.525 -4.817 -2.613 1.00 0.00 C ATOM 0 H ALA A 30 6.454 -5.587 -0.557 1.00 0.00 H new ATOM 0 HA ALA A 30 8.043 -3.362 -1.131 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.974 -4.258 -3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.242 -5.546 -2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.635 -5.335 -2.971 1.00 0.00 H new ATOM 416 N LYS A 31 4.916 -3.112 -2.205 1.00 0.00 N ATOM 417 CA LYS A 31 3.882 -2.179 -2.627 1.00 0.00 C ATOM 418 C LYS A 31 3.747 -1.044 -1.605 1.00 0.00 C ATOM 419 O LYS A 31 3.824 0.123 -1.981 1.00 0.00 O ATOM 420 CB LYS A 31 2.569 -2.943 -2.863 1.00 0.00 C ATOM 421 CG LYS A 31 1.386 -2.065 -3.294 1.00 0.00 C ATOM 422 CD LYS A 31 1.649 -1.178 -4.520 1.00 0.00 C ATOM 423 CE LYS A 31 2.054 -1.987 -5.752 1.00 0.00 C ATOM 424 NZ LYS A 31 2.199 -1.121 -6.934 1.00 0.00 N ATOM 0 H LYS A 31 4.576 -4.065 -2.078 1.00 0.00 H new ATOM 0 HA LYS A 31 4.155 -1.710 -3.573 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.738 -3.702 -3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.300 -3.468 -1.946 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.533 -2.710 -3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.102 -1.427 -2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.752 -0.602 -4.747 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.437 -0.462 -4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.994 -2.503 -5.558 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.305 -2.754 -5.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.474 -1.697 -7.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.294 -0.648 -7.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.931 -0.405 -6.752 1.00 0.00 H new ATOM 438 N ILE A 32 3.571 -1.380 -0.320 1.00 0.00 N ATOM 439 CA ILE A 32 3.457 -0.411 0.765 1.00 0.00 C ATOM 440 C ILE A 32 4.619 0.587 0.730 1.00 0.00 C ATOM 441 O ILE A 32 4.380 1.788 0.633 1.00 0.00 O ATOM 442 CB ILE A 32 3.356 -1.139 2.123 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.021 -1.890 2.293 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.587 -0.191 3.309 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.816 -0.986 2.571 1.00 0.00 C ATOM 0 H ILE A 32 3.504 -2.348 -0.006 1.00 0.00 H new ATOM 0 HA ILE A 32 2.541 0.164 0.631 1.00 0.00 H new ATOM 0 HB ILE A 32 4.156 -1.879 2.119 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.826 -2.467 1.389 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.121 -2.603 3.111 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.506 -0.749 4.242 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.581 0.249 3.235 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.838 0.601 3.293 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.080 -1.597 2.677 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.985 -0.427 3.492 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.685 -0.290 1.743 1.00 0.00 H new ATOM 457 N LYS A 33 5.868 0.106 0.810 1.00 0.00 N ATOM 458 CA LYS A 33 7.026 0.986 0.907 1.00 0.00 C ATOM 459 C LYS A 33 7.207 1.850 -0.344 1.00 0.00 C ATOM 460 O LYS A 33 7.612 3.005 -0.223 1.00 0.00 O ATOM 461 CB LYS A 33 8.292 0.213 1.302 1.00 0.00 C ATOM 462 CG LYS A 33 8.852 -0.671 0.183 1.00 0.00 C ATOM 463 CD LYS A 33 10.101 -1.447 0.623 1.00 0.00 C ATOM 464 CE LYS A 33 9.790 -2.553 1.639 1.00 0.00 C ATOM 465 NZ LYS A 33 10.991 -3.346 1.946 1.00 0.00 N ATOM 0 H LYS A 33 6.095 -0.888 0.809 1.00 0.00 H new ATOM 0 HA LYS A 33 6.834 1.689 1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.059 0.924 1.609 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.070 -0.411 2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.085 -1.375 -0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.098 -0.050 -0.679 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.575 -1.889 -0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.819 -0.752 1.058 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.400 -2.110 2.555 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.011 -3.205 1.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.751 -4.087 2.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.348 -3.787 1.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.724 -2.726 2.345 1.00 0.00 H new ATOM 479 N SER A 34 6.901 1.317 -1.536 1.00 0.00 N ATOM 480 CA SER A 34 6.980 2.092 -2.768 1.00 0.00 C ATOM 481 C SER A 34 5.975 3.248 -2.745 1.00 0.00 C ATOM 482 O SER A 34 6.340 4.375 -3.074 1.00 0.00 O ATOM 483 CB SER A 34 6.821 1.193 -4.000 1.00 0.00 C ATOM 484 OG SER A 34 5.538 0.612 -4.068 1.00 0.00 O ATOM 0 H SER A 34 6.597 0.352 -1.666 1.00 0.00 H new ATOM 0 HA SER A 34 7.973 2.535 -2.837 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.002 1.778 -4.902 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.575 0.406 -3.974 1.00 0.00 H new ATOM 0 HG SER A 34 5.162 0.544 -3.166 1.00 0.00 H new ATOM 490 N ILE A 35 4.726 2.984 -2.334 1.00 0.00 N ATOM 491 CA ILE A 35 3.714 4.025 -2.187 1.00 0.00 C ATOM 492 C ILE A 35 4.191 5.067 -1.169 1.00 0.00 C ATOM 493 O ILE A 35 4.123 6.256 -1.459 1.00 0.00 O ATOM 494 CB ILE A 35 2.340 3.432 -1.816 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.799 2.502 -2.916 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.310 4.558 -1.599 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.818 1.483 -2.328 1.00 0.00 C ATOM 0 H ILE A 35 4.397 2.048 -2.097 1.00 0.00 H new ATOM 0 HA ILE A 35 3.579 4.524 -3.147 1.00 0.00 H new ATOM 0 HB ILE A 35 2.485 2.858 -0.901 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.301 3.092 -3.686 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.626 1.982 -3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.345 4.123 -1.338 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.646 5.208 -0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.209 5.141 -2.515 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.447 0.835 -3.122 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.327 0.880 -1.576 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.019 2.008 -1.867 1.00 0.00 H new ATOM 509 N ARG A 36 4.682 4.644 0.006 1.00 0.00 N ATOM 510 CA ARG A 36 5.203 5.562 1.019 1.00 0.00 C ATOM 511 C ARG A 36 6.346 6.422 0.477 1.00 0.00 C ATOM 512 O ARG A 36 6.439 7.594 0.831 1.00 0.00 O ATOM 513 CB ARG A 36 5.685 4.813 2.268 1.00 0.00 C ATOM 514 CG ARG A 36 4.537 4.221 3.093 1.00 0.00 C ATOM 515 CD ARG A 36 5.018 3.702 4.451 1.00 0.00 C ATOM 516 NE ARG A 36 6.006 2.622 4.313 1.00 0.00 N ATOM 517 CZ ARG A 36 7.341 2.742 4.415 1.00 0.00 C ATOM 518 NH1 ARG A 36 7.928 3.934 4.591 1.00 0.00 N ATOM 519 NH2 ARG A 36 8.104 1.643 4.337 1.00 0.00 N ATOM 0 H ARG A 36 4.727 3.661 0.275 1.00 0.00 H new ATOM 0 HA ARG A 36 4.373 6.213 1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.359 4.011 1.966 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.261 5.495 2.894 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.770 4.981 3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.073 3.407 2.537 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.457 4.523 5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.164 3.340 5.023 1.00 0.00 H new ATOM 0 HE ARG A 36 5.642 1.689 4.121 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.359 4.779 4.651 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.943 3.996 4.665 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.670 0.730 4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.118 1.720 4.413 1.00 0.00 H new ATOM 533 N ASP A 37 7.214 5.852 -0.367 1.00 0.00 N ATOM 534 CA ASP A 37 8.346 6.565 -0.940 1.00 0.00 C ATOM 535 C ASP A 37 7.847 7.654 -1.891 1.00 0.00 C ATOM 536 O ASP A 37 8.271 8.804 -1.793 1.00 0.00 O ATOM 537 CB ASP A 37 9.277 5.576 -1.650 1.00 0.00 C ATOM 538 CG ASP A 37 10.484 6.283 -2.259 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.434 6.549 -1.492 1.00 0.00 O ATOM 540 OD2 ASP A 37 10.433 6.548 -3.480 1.00 0.00 O ATOM 0 H ASP A 37 7.145 4.880 -0.668 1.00 0.00 H new ATOM 0 HA ASP A 37 8.915 7.050 -0.147 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.616 4.821 -0.941 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.726 5.054 -2.433 1.00 0.00 H new ATOM 545 N ASP A 38 6.940 7.280 -2.799 1.00 0.00 N ATOM 546 CA ASP A 38 6.326 8.179 -3.767 1.00 0.00 C ATOM 547 C ASP A 38 5.582 9.321 -3.066 1.00 0.00 C ATOM 548 O ASP A 38 5.754 10.486 -3.419 1.00 0.00 O ATOM 549 CB ASP A 38 5.361 7.377 -4.652 1.00 0.00 C ATOM 550 CG ASP A 38 6.048 6.294 -5.485 1.00 0.00 C ATOM 551 OD1 ASP A 38 7.235 6.488 -5.830 1.00 0.00 O ATOM 552 OD2 ASP A 38 5.367 5.285 -5.768 1.00 0.00 O ATOM 0 H ASP A 38 6.608 6.319 -2.879 1.00 0.00 H new ATOM 0 HA ASP A 38 7.108 8.624 -4.383 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.604 6.912 -4.020 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.841 8.062 -5.321 1.00 0.00 H new ATOM 557 N CYS A 39 4.751 8.975 -2.078 1.00 0.00 N ATOM 558 CA CYS A 39 3.913 9.898 -1.326 1.00 0.00 C ATOM 559 C CYS A 39 4.741 10.796 -0.405 1.00 0.00 C ATOM 560 O CYS A 39 4.409 11.964 -0.219 1.00 0.00 O ATOM 561 CB CYS A 39 2.878 9.098 -0.529 1.00 0.00 C ATOM 562 SG CYS A 39 1.645 8.258 -1.561 1.00 0.00 S ATOM 0 H CYS A 39 4.644 8.008 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 39 3.402 10.557 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.396 8.355 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.365 9.770 0.159 1.00 0.00 H new