USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 389 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 31 THR OG1 : rot -71:sc= 0.584 USER MOD Set 1.2: A 32 THR OG1 : rot -160:sc= -0.0441 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.299 X(o=-0.3,f=-0.082) USER MOD Single : A 30 LYS NZ :NH3+ -124:sc= 0.0788 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 170:sc= 1.2 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 92:sc= 0.813 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -1.31 X(o=-1.3,f=-1.7) USER MOD Single : A 55 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.137) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 169:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.671 -9.240 2.011 1.00 12.34 N ATOM 83 CA PHE A 7 8.511 -9.185 1.126 1.00 72.33 C ATOM 84 C PHE A 7 7.278 -8.688 1.874 1.00 64.42 C ATOM 85 O PHE A 7 7.269 -8.624 3.103 1.00 12.34 O ATOM 86 CB PHE A 7 8.229 -10.564 0.516 1.00 10.32 C ATOM 87 CG PHE A 7 8.727 -11.714 1.347 1.00 63.12 C ATOM 88 CD1 PHE A 7 8.388 -11.816 2.687 1.00 14.34 C ATOM 89 CD2 PHE A 7 9.532 -12.693 0.787 1.00 51.23 C ATOM 90 CE1 PHE A 7 8.844 -12.871 3.453 1.00 1.23 C ATOM 91 CE2 PHE A 7 9.991 -13.751 1.548 1.00 21.01 C ATOM 92 CZ PHE A 7 9.647 -13.841 2.882 1.00 33.20 C ATOM 0 HA PHE A 7 8.738 -8.483 0.323 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.154 -10.673 0.371 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.691 -10.615 -0.470 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.760 -11.062 3.137 1.00 14.34 H new ATOM 0 HD2 PHE A 7 9.804 -12.628 -0.256 1.00 51.23 H new ATOM 0 HE1 PHE A 7 8.574 -12.938 4.496 1.00 1.23 H new ATOM 0 HE2 PHE A 7 10.618 -14.507 1.100 1.00 21.01 H new ATOM 0 HZ PHE A 7 10.004 -14.667 3.478 1.00 33.20 H new ATOM 102 N PRO A 8 6.215 -8.325 1.135 1.00 43.45 N ATOM 103 CA PRO A 8 4.972 -7.831 1.721 1.00 73.54 C ATOM 104 C PRO A 8 4.026 -8.964 2.100 1.00 53.23 C ATOM 105 O PRO A 8 4.419 -10.130 2.124 1.00 60.40 O ATOM 106 CB PRO A 8 4.384 -7.007 0.581 1.00 63.11 C ATOM 107 CG PRO A 8 4.800 -7.743 -0.648 1.00 22.45 C ATOM 108 CD PRO A 8 6.138 -8.367 -0.339 1.00 2.34 C ATOM 0 HA PRO A 8 5.131 -7.275 2.645 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.299 -6.938 0.657 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.769 -5.987 0.585 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.067 -8.506 -0.910 1.00 22.45 H new ATOM 0 HG3 PRO A 8 4.874 -7.066 -1.499 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.199 -9.389 -0.714 1.00 2.34 H new ATOM 0 HD3 PRO A 8 6.955 -7.810 -0.798 1.00 2.34 H new ATOM 116 N CYS A 9 2.775 -8.618 2.384 1.00 73.50 N ATOM 117 CA CYS A 9 1.777 -9.614 2.749 1.00 71.31 C ATOM 118 C CYS A 9 0.829 -9.875 1.585 1.00 50.22 C ATOM 119 O CYS A 9 0.287 -10.970 1.449 1.00 63.45 O ATOM 120 CB CYS A 9 0.988 -9.166 3.984 1.00 35.35 C ATOM 121 SG CYS A 9 -0.094 -7.722 3.712 1.00 61.45 S ATOM 0 H CYS A 9 2.430 -7.658 2.368 1.00 73.50 H new ATOM 0 HA CYS A 9 2.297 -10.541 2.989 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.378 -10.000 4.331 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.691 -8.931 4.783 1.00 35.35 H new ATOM 126 N TRP A 10 0.628 -8.861 0.748 1.00 35.33 N ATOM 127 CA TRP A 10 -0.259 -8.983 -0.401 1.00 21.04 C ATOM 128 C TRP A 10 0.327 -9.918 -1.455 1.00 44.23 C ATOM 129 O TRP A 10 -0.396 -10.437 -2.305 1.00 71.43 O ATOM 130 CB TRP A 10 -0.533 -7.609 -1.014 1.00 52.13 C ATOM 131 CG TRP A 10 0.699 -6.787 -1.242 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.279 -5.912 -0.368 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.496 -6.753 -2.430 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.388 -5.337 -0.942 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.542 -5.839 -2.207 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.425 -7.409 -3.660 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.510 -5.565 -3.171 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.385 -7.137 -4.616 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.416 -6.222 -4.367 1.00 22.11 C ATOM 0 H TRP A 10 1.068 -7.946 0.845 1.00 35.33 H new ATOM 0 HA TRP A 10 -1.199 -9.410 -0.051 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -1.049 -7.743 -1.965 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.209 -7.059 -0.359 1.00 52.13 H new ATOM 0 HD1 TRP A 10 0.919 -5.702 0.628 1.00 32.30 H new ATOM 0 HE1 TRP A 10 2.997 -4.649 -0.498 1.00 32.22 H new ATOM 0 HE3 TRP A 10 0.634 -8.116 -3.861 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.305 -4.860 -2.981 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.340 -7.638 -5.571 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.151 -6.031 -5.135 1.00 22.11 H new ATOM 150 N LEU A 11 1.636 -10.131 -1.394 1.00 50.21 N ATOM 151 CA LEU A 11 2.309 -11.004 -2.346 1.00 53.45 C ATOM 152 C LEU A 11 2.124 -12.474 -1.972 1.00 25.11 C ATOM 153 O LEU A 11 2.298 -13.362 -2.805 1.00 5.44 O ATOM 154 CB LEU A 11 3.796 -10.657 -2.420 1.00 42.15 C ATOM 155 CG LEU A 11 4.132 -9.484 -3.340 1.00 3.45 C ATOM 156 CD1 LEU A 11 5.617 -9.156 -3.275 1.00 40.54 C ATOM 157 CD2 LEU A 11 3.712 -9.797 -4.769 1.00 3.13 C ATOM 0 H LEU A 11 2.251 -9.712 -0.697 1.00 50.21 H new ATOM 0 HA LEU A 11 1.860 -10.848 -3.327 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.152 -10.427 -1.416 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.344 -11.536 -2.759 1.00 42.15 H new ATOM 0 HG LEU A 11 3.578 -8.609 -3.000 1.00 3.45 H new ATOM 0 HD11 LEU A 11 5.834 -8.318 -3.938 1.00 40.54 H new ATOM 0 HD12 LEU A 11 5.886 -8.890 -2.253 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.196 -10.025 -3.588 1.00 40.54 H new ATOM 0 HD21 LEU A 11 3.957 -8.953 -5.413 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.240 -10.685 -5.117 1.00 3.13 H new ATOM 0 HD23 LEU A 11 2.638 -9.978 -4.801 1.00 3.13 H new ATOM 169 N VAL A 12 1.764 -12.724 -0.714 1.00 72.05 N ATOM 170 CA VAL A 12 1.550 -14.087 -0.238 1.00 61.41 C ATOM 171 C VAL A 12 0.183 -14.242 0.433 1.00 70.23 C ATOM 172 O VAL A 12 -0.165 -15.326 0.901 1.00 21.03 O ATOM 173 CB VAL A 12 2.647 -14.514 0.757 1.00 12.31 C ATOM 174 CG1 VAL A 12 3.922 -14.891 0.017 1.00 64.41 C ATOM 175 CG2 VAL A 12 2.916 -13.412 1.771 1.00 31.11 C ATOM 0 H VAL A 12 1.615 -12.002 -0.009 1.00 72.05 H new ATOM 0 HA VAL A 12 1.590 -14.731 -1.116 1.00 61.41 H new ATOM 0 HB VAL A 12 2.294 -15.391 1.299 1.00 12.31 H new ATOM 0 HG11 VAL A 12 4.685 -15.190 0.736 1.00 64.41 H new ATOM 0 HG12 VAL A 12 3.718 -15.720 -0.661 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.278 -14.034 -0.555 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.694 -13.736 2.463 1.00 31.11 H new ATOM 0 HG22 VAL A 12 3.245 -12.512 1.252 1.00 31.11 H new ATOM 0 HG23 VAL A 12 2.003 -13.198 2.326 1.00 31.11 H new ATOM 185 N GLU A 13 -0.588 -13.157 0.475 1.00 30.51 N ATOM 186 CA GLU A 13 -1.914 -13.182 1.087 1.00 62.23 C ATOM 187 C GLU A 13 -2.899 -12.348 0.276 1.00 71.05 C ATOM 188 O GLU A 13 -2.500 -11.531 -0.553 1.00 13.44 O ATOM 189 CB GLU A 13 -1.855 -12.644 2.521 1.00 35.34 C ATOM 190 CG GLU A 13 -0.899 -13.402 3.427 1.00 12.21 C ATOM 191 CD GLU A 13 0.077 -12.490 4.144 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.308 -11.904 5.178 1.00 73.20 O ATOM 193 OE2 GLU A 13 1.227 -12.363 3.675 1.00 73.11 O ATOM 0 H GLU A 13 -0.317 -12.251 0.093 1.00 30.51 H new ATOM 0 HA GLU A 13 -2.254 -14.218 1.104 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.558 -11.596 2.493 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.855 -12.681 2.953 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.473 -13.964 4.164 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.343 -14.128 2.834 1.00 12.21 H new ATOM 200 N GLU A 14 -4.189 -12.549 0.528 1.00 64.30 N ATOM 201 CA GLU A 14 -5.225 -11.803 -0.172 1.00 13.44 C ATOM 202 C GLU A 14 -5.387 -10.424 0.458 1.00 41.45 C ATOM 203 O GLU A 14 -5.613 -10.304 1.663 1.00 52.02 O ATOM 204 CB GLU A 14 -6.550 -12.574 -0.138 1.00 52.51 C ATOM 205 CG GLU A 14 -7.784 -11.703 -0.322 1.00 60.12 C ATOM 206 CD GLU A 14 -7.769 -10.939 -1.632 1.00 4.11 C ATOM 207 OE1 GLU A 14 -7.121 -11.413 -2.589 1.00 61.43 O ATOM 208 OE2 GLU A 14 -8.405 -9.866 -1.699 1.00 13.01 O ATOM 0 H GLU A 14 -4.540 -13.221 1.210 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.931 -11.677 -1.214 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -6.535 -13.334 -0.920 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.628 -13.098 0.814 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -8.675 -12.329 -0.281 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -7.852 -10.997 0.505 1.00 60.12 H new ATOM 215 N PHE A 15 -5.258 -9.387 -0.359 1.00 62.02 N ATOM 216 CA PHE A 15 -5.376 -8.017 0.126 1.00 62.31 C ATOM 217 C PHE A 15 -6.633 -7.340 -0.407 1.00 64.22 C ATOM 218 O PHE A 15 -7.148 -7.700 -1.465 1.00 62.13 O ATOM 219 CB PHE A 15 -4.135 -7.208 -0.263 1.00 15.21 C ATOM 220 CG PHE A 15 -4.108 -6.789 -1.707 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.789 -5.658 -2.125 1.00 11.34 C ATOM 222 CD2 PHE A 15 -3.401 -7.527 -2.643 1.00 73.42 C ATOM 223 CE1 PHE A 15 -4.766 -5.269 -3.450 1.00 35.01 C ATOM 224 CE2 PHE A 15 -3.375 -7.144 -3.971 1.00 0.35 C ATOM 225 CZ PHE A 15 -4.058 -6.013 -4.375 1.00 31.13 C ATOM 0 H PHE A 15 -5.072 -9.467 -1.359 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.453 -8.055 1.213 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -4.082 -6.318 0.364 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -3.246 -7.801 -0.050 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -5.344 -5.073 -1.407 1.00 11.34 H new ATOM 0 HD2 PHE A 15 -2.864 -8.411 -2.331 1.00 73.42 H new ATOM 0 HE1 PHE A 15 -5.301 -4.384 -3.763 1.00 35.01 H new ATOM 0 HE2 PHE A 15 -2.822 -7.728 -4.692 1.00 0.35 H new ATOM 0 HZ PHE A 15 -4.039 -5.711 -5.412 1.00 31.13 H new ATOM 235 N VAL A 16 -7.113 -6.352 0.337 1.00 2.41 N ATOM 236 CA VAL A 16 -8.302 -5.609 -0.050 1.00 31.43 C ATOM 237 C VAL A 16 -8.075 -4.109 0.104 1.00 22.11 C ATOM 238 O VAL A 16 -7.792 -3.624 1.199 1.00 75.14 O ATOM 239 CB VAL A 16 -9.526 -6.018 0.792 1.00 42.12 C ATOM 240 CG1 VAL A 16 -10.096 -7.339 0.299 1.00 43.11 C ATOM 241 CG2 VAL A 16 -9.159 -6.104 2.267 1.00 44.24 C ATOM 0 H VAL A 16 -6.694 -6.047 1.215 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.499 -5.846 -1.095 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.293 -5.252 0.678 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.960 -7.612 0.906 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.402 -7.237 -0.742 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -9.336 -8.116 0.380 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -10.037 -6.394 2.844 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.373 -6.847 2.404 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.804 -5.133 2.611 1.00 44.24 H new ATOM 251 N VAL A 17 -8.193 -3.378 -1.000 1.00 45.11 N ATOM 252 CA VAL A 17 -7.991 -1.934 -0.979 1.00 30.33 C ATOM 253 C VAL A 17 -8.960 -1.257 -0.016 1.00 63.52 C ATOM 254 O VAL A 17 -10.085 -0.921 -0.386 1.00 3.11 O ATOM 255 CB VAL A 17 -8.164 -1.317 -2.381 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.788 0.159 -2.366 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.334 -2.075 -3.406 1.00 3.11 C ATOM 0 H VAL A 17 -8.426 -3.760 -1.917 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.968 -1.766 -0.642 1.00 30.33 H new ATOM 0 HB VAL A 17 -9.213 -1.399 -2.666 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.916 0.577 -3.364 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.430 0.691 -1.664 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.748 0.266 -2.059 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.470 -1.624 -4.389 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.281 -2.029 -3.128 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.656 -3.116 -3.437 1.00 3.11 H new ATOM 267 N ALA A 18 -8.512 -1.053 1.218 1.00 24.25 N ATOM 268 CA ALA A 18 -9.335 -0.406 2.230 1.00 24.50 C ATOM 269 C ALA A 18 -9.204 1.110 2.135 1.00 10.51 C ATOM 270 O ALA A 18 -10.120 1.850 2.493 1.00 72.45 O ATOM 271 CB ALA A 18 -8.944 -0.887 3.619 1.00 51.34 C ATOM 0 H ALA A 18 -7.584 -1.327 1.540 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.376 -0.674 2.051 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.568 -0.394 4.364 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -9.085 -1.966 3.684 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -7.897 -0.646 3.806 1.00 51.34 H new ATOM 277 N GLU A 19 -8.055 1.561 1.644 1.00 44.14 N ATOM 278 CA GLU A 19 -7.788 2.984 1.489 1.00 31.20 C ATOM 279 C GLU A 19 -7.100 3.253 0.157 1.00 13.33 C ATOM 280 O GLU A 19 -5.968 2.824 -0.064 1.00 51.44 O ATOM 281 CB GLU A 19 -6.912 3.486 2.638 1.00 2.32 C ATOM 282 CG GLU A 19 -7.419 3.085 4.013 1.00 73.04 C ATOM 283 CD GLU A 19 -7.475 4.253 4.979 1.00 2.05 C ATOM 284 OE1 GLU A 19 -6.434 4.916 5.169 1.00 12.41 O ATOM 285 OE2 GLU A 19 -8.559 4.504 5.546 1.00 60.55 O ATOM 0 H GLU A 19 -7.290 0.956 1.345 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.738 3.518 1.508 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -5.901 3.101 2.507 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -6.849 4.573 2.587 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.414 2.650 3.916 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -6.771 2.310 4.423 1.00 73.04 H new ATOM 292 N GLU A 20 -7.785 3.969 -0.732 1.00 40.43 N ATOM 293 CA GLU A 20 -7.228 4.292 -2.042 1.00 21.44 C ATOM 294 C GLU A 20 -5.815 4.846 -1.900 1.00 4.42 C ATOM 295 O GLU A 20 -5.406 5.246 -0.811 1.00 22.04 O ATOM 296 CB GLU A 20 -8.119 5.301 -2.767 1.00 70.02 C ATOM 297 CG GLU A 20 -9.502 4.764 -3.096 1.00 42.32 C ATOM 298 CD GLU A 20 -10.190 5.557 -4.190 1.00 42.34 C ATOM 299 OE1 GLU A 20 -10.332 6.788 -4.031 1.00 64.14 O ATOM 300 OE2 GLU A 20 -10.588 4.947 -5.204 1.00 12.54 O ATOM 0 H GLU A 20 -8.723 4.335 -0.569 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.185 3.376 -2.632 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.222 6.193 -2.148 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.629 5.609 -3.691 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -9.419 3.722 -3.405 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -10.118 4.782 -2.197 1.00 42.32 H new ATOM 307 N CYS A 21 -5.066 4.854 -2.996 1.00 30.53 N ATOM 308 CA CYS A 21 -3.697 5.345 -2.960 1.00 64.42 C ATOM 309 C CYS A 21 -3.640 6.850 -3.185 1.00 40.01 C ATOM 310 O CYS A 21 -4.393 7.402 -3.987 1.00 62.45 O ATOM 311 CB CYS A 21 -2.827 4.616 -3.986 1.00 45.44 C ATOM 312 SG CYS A 21 -3.266 4.938 -5.722 1.00 71.30 S ATOM 0 H CYS A 21 -5.380 4.530 -3.911 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.302 5.139 -1.965 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.787 4.903 -3.829 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.893 3.544 -3.802 1.00 45.44 H new ATOM 317 N SER A 22 -2.742 7.507 -2.458 1.00 65.32 N ATOM 318 CA SER A 22 -2.578 8.954 -2.557 1.00 10.12 C ATOM 319 C SER A 22 -1.101 9.333 -2.644 1.00 65.14 C ATOM 320 O SER A 22 -0.226 8.521 -2.345 1.00 32.50 O ATOM 321 CB SER A 22 -3.226 9.642 -1.354 1.00 25.22 C ATOM 322 OG SER A 22 -3.270 8.776 -0.233 1.00 65.11 O ATOM 0 H SER A 22 -2.114 7.058 -1.791 1.00 65.32 H new ATOM 0 HA SER A 22 -3.071 9.290 -3.469 1.00 10.12 H new ATOM 0 HB2 SER A 22 -2.665 10.542 -1.100 1.00 25.22 H new ATOM 0 HB3 SER A 22 -4.236 9.958 -1.613 1.00 25.22 H new ATOM 0 HG SER A 22 -3.687 9.240 0.523 1.00 65.11 H new ATOM 328 N PRO A 23 -0.805 10.580 -3.052 1.00 12.03 N ATOM 329 CA PRO A 23 0.571 11.069 -3.179 1.00 21.13 C ATOM 330 C PRO A 23 1.397 10.819 -1.923 1.00 45.21 C ATOM 331 O PRO A 23 0.853 10.615 -0.838 1.00 51.53 O ATOM 332 CB PRO A 23 0.409 12.578 -3.425 1.00 35.35 C ATOM 333 CG PRO A 23 -1.027 12.882 -3.144 1.00 55.13 C ATOM 334 CD PRO A 23 -1.780 11.614 -3.420 1.00 54.30 C ATOM 0 HA PRO A 23 1.105 10.554 -3.978 1.00 21.13 H new ATOM 0 HB2 PRO A 23 1.066 13.154 -2.773 1.00 35.35 H new ATOM 0 HB3 PRO A 23 0.671 12.838 -4.451 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.163 13.200 -2.110 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -1.385 13.694 -3.777 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.690 11.544 -2.824 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.077 11.538 -4.466 1.00 54.30 H new ATOM 342 N CYS A 24 2.716 10.833 -2.083 1.00 64.21 N ATOM 343 CA CYS A 24 3.628 10.607 -0.969 1.00 41.12 C ATOM 344 C CYS A 24 4.313 11.906 -0.554 1.00 42.30 C ATOM 345 O CYS A 24 4.990 12.546 -1.359 1.00 75.22 O ATOM 346 CB CYS A 24 4.677 9.564 -1.353 1.00 22.43 C ATOM 347 SG CYS A 24 3.982 7.946 -1.818 1.00 62.54 S ATOM 0 H CYS A 24 3.178 10.999 -2.977 1.00 64.21 H new ATOM 0 HA CYS A 24 3.048 10.239 -0.123 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.267 9.947 -2.186 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.361 9.426 -0.515 1.00 22.43 H new ATOM 352 N SER A 25 4.135 12.288 0.706 1.00 62.44 N ATOM 353 CA SER A 25 4.736 13.509 1.228 1.00 2.22 C ATOM 354 C SER A 25 6.255 13.473 1.084 1.00 70.25 C ATOM 355 O SER A 25 6.810 12.540 0.504 1.00 14.45 O ATOM 356 CB SER A 25 4.355 13.703 2.697 1.00 74.44 C ATOM 357 OG SER A 25 3.208 14.524 2.823 1.00 60.02 O ATOM 0 H SER A 25 3.579 11.769 1.385 1.00 62.44 H new ATOM 0 HA SER A 25 4.354 14.349 0.647 1.00 2.22 H new ATOM 0 HB2 SER A 25 4.164 12.734 3.157 1.00 74.44 H new ATOM 0 HB3 SER A 25 5.189 14.153 3.236 1.00 74.44 H new ATOM 0 HG SER A 25 2.985 14.631 3.771 1.00 60.02 H new ATOM 363 N ASN A 26 6.919 14.495 1.613 1.00 2.45 N ATOM 364 CA ASN A 26 8.373 14.580 1.542 1.00 61.34 C ATOM 365 C ASN A 26 9.025 13.372 2.209 1.00 52.52 C ATOM 366 O ASN A 26 10.114 12.948 1.821 1.00 3.14 O ATOM 367 CB ASN A 26 8.862 15.868 2.207 1.00 2.43 C ATOM 368 CG ASN A 26 8.094 17.088 1.738 1.00 24.53 C ATOM 369 OD1 ASN A 26 7.751 17.963 2.533 1.00 4.30 O ATOM 370 ND2 ASN A 26 7.819 17.152 0.441 1.00 71.53 N ATOM 0 H ASN A 26 6.474 15.276 2.095 1.00 2.45 H new ATOM 0 HA ASN A 26 8.659 14.589 0.490 1.00 61.34 H new ATOM 0 HB2 ASN A 26 8.765 15.775 3.289 1.00 2.43 H new ATOM 0 HB3 ASN A 26 9.922 16.005 1.993 1.00 2.43 H new ATOM 0 HD21 ASN A 26 7.304 17.949 0.068 1.00 71.53 H new ATOM 0 HD22 ASN A 26 8.123 16.404 -0.182 1.00 71.53 H new ATOM 377 N PHE A 27 8.352 12.822 3.216 1.00 41.14 N ATOM 378 CA PHE A 27 8.867 11.663 3.935 1.00 41.32 C ATOM 379 C PHE A 27 8.316 10.367 3.349 1.00 71.23 C ATOM 380 O PHE A 27 9.031 9.372 3.234 1.00 42.14 O ATOM 381 CB PHE A 27 8.508 11.759 5.419 1.00 24.41 C ATOM 382 CG PHE A 27 9.606 11.294 6.334 1.00 14.35 C ATOM 383 CD1 PHE A 27 10.234 10.077 6.122 1.00 4.42 C ATOM 384 CD2 PHE A 27 10.010 12.075 7.404 1.00 64.20 C ATOM 385 CE1 PHE A 27 11.244 9.648 6.961 1.00 72.30 C ATOM 386 CE2 PHE A 27 11.021 11.651 8.247 1.00 5.30 C ATOM 387 CZ PHE A 27 11.638 10.436 8.026 1.00 64.12 C ATOM 0 H PHE A 27 7.450 13.160 3.551 1.00 41.14 H new ATOM 0 HA PHE A 27 9.952 11.654 3.829 1.00 41.32 H new ATOM 0 HB2 PHE A 27 8.260 12.793 5.658 1.00 24.41 H new ATOM 0 HB3 PHE A 27 7.613 11.165 5.607 1.00 24.41 H new ATOM 0 HD1 PHE A 27 9.930 9.457 5.291 1.00 4.42 H new ATOM 0 HD2 PHE A 27 9.530 13.026 7.582 1.00 64.20 H new ATOM 0 HE1 PHE A 27 11.726 8.697 6.785 1.00 72.30 H new ATOM 0 HE2 PHE A 27 11.328 12.270 9.077 1.00 5.30 H new ATOM 0 HZ PHE A 27 12.427 10.102 8.684 1.00 64.12 H new ATOM 397 N ARG A 28 7.038 10.386 2.980 1.00 22.22 N ATOM 398 CA ARG A 28 6.391 9.213 2.405 1.00 53.32 C ATOM 399 C ARG A 28 7.094 8.772 1.125 1.00 23.30 C ATOM 400 O ARG A 28 7.275 7.579 0.885 1.00 30.43 O ATOM 401 CB ARG A 28 4.918 9.508 2.117 1.00 15.32 C ATOM 402 CG ARG A 28 4.085 8.261 1.870 1.00 53.34 C ATOM 403 CD ARG A 28 2.606 8.525 2.100 1.00 33.12 C ATOM 404 NE ARG A 28 2.309 8.795 3.505 1.00 10.41 N ATOM 405 CZ ARG A 28 1.090 8.711 4.034 1.00 5.44 C ATOM 406 NH1 ARG A 28 0.054 8.365 3.280 1.00 3.24 N ATOM 407 NH2 ARG A 28 0.907 8.973 5.321 1.00 51.31 N ATOM 0 H ARG A 28 6.431 11.201 3.069 1.00 22.22 H new ATOM 0 HA ARG A 28 6.458 8.402 3.130 1.00 53.32 H new ATOM 0 HB2 ARG A 28 4.495 10.057 2.958 1.00 15.32 H new ATOM 0 HB3 ARG A 28 4.850 10.159 1.245 1.00 15.32 H new ATOM 0 HG2 ARG A 28 4.239 7.916 0.848 1.00 53.34 H new ATOM 0 HG3 ARG A 28 4.420 7.461 2.531 1.00 53.34 H new ATOM 0 HD2 ARG A 28 2.291 9.374 1.493 1.00 33.12 H new ATOM 0 HD3 ARG A 28 2.028 7.663 1.767 1.00 33.12 H new ATOM 0 HE ARG A 28 3.080 9.063 4.116 1.00 10.41 H new ATOM 0 HH11 ARG A 28 0.189 8.162 2.290 1.00 3.24 H new ATOM 0 HH12 ARG A 28 -0.877 8.302 3.691 1.00 3.24 H new ATOM 0 HH21 ARG A 28 1.700 9.239 5.905 1.00 51.31 H new ATOM 0 HH22 ARG A 28 -0.027 8.909 5.727 1.00 51.31 H new ATOM 421 N ALA A 29 7.485 9.743 0.307 1.00 64.15 N ATOM 422 CA ALA A 29 8.166 9.455 -0.949 1.00 43.54 C ATOM 423 C ALA A 29 9.479 8.716 -0.711 1.00 41.43 C ATOM 424 O ALA A 29 9.915 7.922 -1.545 1.00 0.32 O ATOM 425 CB ALA A 29 8.418 10.743 -1.719 1.00 22.10 C ATOM 0 H ALA A 29 7.342 10.736 0.491 1.00 64.15 H new ATOM 0 HA ALA A 29 7.519 8.808 -1.541 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.927 10.514 -2.655 1.00 22.10 H new ATOM 0 HB2 ALA A 29 7.467 11.231 -1.933 1.00 22.10 H new ATOM 0 HB3 ALA A 29 9.041 11.409 -1.121 1.00 22.10 H new ATOM 431 N LYS A 30 10.103 8.980 0.432 1.00 63.32 N ATOM 432 CA LYS A 30 11.367 8.340 0.778 1.00 21.21 C ATOM 433 C LYS A 30 11.130 6.995 1.458 1.00 71.31 C ATOM 434 O LYS A 30 11.606 5.960 0.992 1.00 20.25 O ATOM 435 CB LYS A 30 12.190 9.249 1.691 1.00 54.31 C ATOM 436 CG LYS A 30 13.054 10.247 0.939 1.00 43.22 C ATOM 437 CD LYS A 30 12.377 11.604 0.838 1.00 73.04 C ATOM 438 CE LYS A 30 13.286 12.633 0.184 1.00 54.22 C ATOM 439 NZ LYS A 30 12.767 14.018 0.351 1.00 13.54 N ATOM 0 H LYS A 30 9.754 9.632 1.134 1.00 63.32 H new ATOM 0 HA LYS A 30 11.921 8.166 -0.145 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.515 9.792 2.353 1.00 54.31 H new ATOM 0 HB3 LYS A 30 12.829 8.632 2.323 1.00 54.31 H new ATOM 0 HG2 LYS A 30 14.013 10.354 1.446 1.00 43.22 H new ATOM 0 HG3 LYS A 30 13.263 9.868 -0.061 1.00 43.22 H new ATOM 0 HD2 LYS A 30 11.457 11.511 0.261 1.00 73.04 H new ATOM 0 HD3 LYS A 30 12.095 11.946 1.834 1.00 73.04 H new ATOM 0 HE2 LYS A 30 14.283 12.564 0.618 1.00 54.22 H new ATOM 0 HE3 LYS A 30 13.384 12.408 -0.878 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 12.659 14.463 -0.583 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 11.844 13.988 0.829 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 13.435 14.572 0.923 1.00 13.54 H new ATOM 453 N THR A 31 10.394 7.018 2.564 1.00 61.53 N ATOM 454 CA THR A 31 10.097 5.802 3.311 1.00 13.24 C ATOM 455 C THR A 31 9.343 4.798 2.444 1.00 42.45 C ATOM 456 O THR A 31 9.805 3.676 2.234 1.00 34.10 O ATOM 457 CB THR A 31 9.275 6.133 4.557 1.00 11.02 C ATOM 458 OG1 THR A 31 8.093 6.831 4.208 1.00 32.44 O ATOM 459 CG2 THR A 31 10.027 6.978 5.563 1.00 22.32 C ATOM 0 H THR A 31 9.992 7.866 2.963 1.00 61.53 H new ATOM 0 HA THR A 31 11.043 5.353 3.615 1.00 13.24 H new ATOM 0 HB THR A 31 9.045 5.171 5.014 1.00 11.02 H new ATOM 0 HG1 THR A 31 8.322 7.741 3.924 1.00 32.44 H new ATOM 0 HG21 THR A 31 9.387 7.176 6.422 1.00 22.32 H new ATOM 0 HG22 THR A 31 10.920 6.445 5.891 1.00 22.32 H new ATOM 0 HG23 THR A 31 10.317 7.922 5.101 1.00 22.32 H new ATOM 467 N THR A 32 8.181 5.206 1.947 1.00 45.15 N ATOM 468 CA THR A 32 7.361 4.341 1.106 1.00 43.11 C ATOM 469 C THR A 32 7.964 4.204 -0.293 1.00 2.54 C ATOM 470 O THR A 32 7.996 5.169 -1.057 1.00 63.31 O ATOM 471 CB THR A 32 5.939 4.895 1.006 1.00 61.10 C ATOM 472 OG1 THR A 32 5.421 5.182 2.292 1.00 32.05 O ATOM 473 CG2 THR A 32 4.975 3.950 0.323 1.00 2.45 C ATOM 0 H THR A 32 7.785 6.131 2.112 1.00 45.15 H new ATOM 0 HA THR A 32 7.331 3.353 1.566 1.00 43.11 H new ATOM 0 HB THR A 32 6.024 5.799 0.404 1.00 61.10 H new ATOM 0 HG1 THR A 32 4.443 5.226 2.248 1.00 32.05 H new ATOM 0 HG21 THR A 32 3.985 4.405 0.285 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.320 3.748 -0.691 1.00 2.45 H new ATOM 0 HG23 THR A 32 4.924 3.015 0.882 1.00 2.45 H new ATOM 481 N PRO A 33 8.451 3.000 -0.651 1.00 11.43 N ATOM 482 CA PRO A 33 9.049 2.753 -1.966 1.00 45.13 C ATOM 483 C PRO A 33 8.007 2.643 -3.077 1.00 31.43 C ATOM 484 O PRO A 33 8.354 2.494 -4.249 1.00 12.40 O ATOM 485 CB PRO A 33 9.766 1.419 -1.777 1.00 10.30 C ATOM 486 CG PRO A 33 8.983 0.717 -0.723 1.00 12.03 C ATOM 487 CD PRO A 33 8.456 1.789 0.194 1.00 41.42 C ATOM 0 HA PRO A 33 9.701 3.570 -2.275 1.00 45.13 H new ATOM 0 HB2 PRO A 33 9.787 0.845 -2.704 1.00 10.30 H new ATOM 0 HB3 PRO A 33 10.802 1.566 -1.470 1.00 10.30 H new ATOM 0 HG2 PRO A 33 8.166 0.144 -1.162 1.00 12.03 H new ATOM 0 HG3 PRO A 33 9.610 0.012 -0.177 1.00 12.03 H new ATOM 0 HD2 PRO A 33 7.456 1.550 0.557 1.00 41.42 H new ATOM 0 HD3 PRO A 33 9.092 1.915 1.070 1.00 41.42 H new ATOM 495 N GLU A 34 6.731 2.717 -2.707 1.00 11.32 N ATOM 496 CA GLU A 34 5.649 2.626 -3.679 1.00 53.25 C ATOM 497 C GLU A 34 5.234 4.014 -4.164 1.00 10.23 C ATOM 498 O GLU A 34 4.053 4.280 -4.383 1.00 54.24 O ATOM 499 CB GLU A 34 4.448 1.901 -3.066 1.00 63.21 C ATOM 500 CG GLU A 34 4.412 0.415 -3.381 1.00 20.42 C ATOM 501 CD GLU A 34 5.128 -0.421 -2.338 1.00 61.21 C ATOM 502 OE1 GLU A 34 5.346 0.087 -1.217 1.00 20.23 O ATOM 503 OE2 GLU A 34 5.474 -1.581 -2.642 1.00 71.10 O ATOM 0 H GLU A 34 6.423 2.840 -1.742 1.00 11.32 H new ATOM 0 HA GLU A 34 6.008 2.057 -4.537 1.00 53.25 H new ATOM 0 HB2 GLU A 34 4.466 2.035 -1.984 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.530 2.364 -3.429 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.375 0.088 -3.454 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.869 0.243 -4.355 1.00 20.42 H new ATOM 510 N CYS A 35 6.217 4.894 -4.329 1.00 34.03 N ATOM 511 CA CYS A 35 5.960 6.254 -4.789 1.00 51.31 C ATOM 512 C CYS A 35 6.791 6.584 -6.031 1.00 2.43 C ATOM 513 O CYS A 35 6.744 7.704 -6.536 1.00 20.32 O ATOM 514 CB CYS A 35 6.274 7.252 -3.674 1.00 24.41 C ATOM 515 SG CYS A 35 5.620 6.771 -2.044 1.00 51.41 S ATOM 0 H CYS A 35 7.200 4.689 -4.151 1.00 34.03 H new ATOM 0 HA CYS A 35 4.905 6.327 -5.055 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.355 7.370 -3.600 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.865 8.225 -3.946 1.00 24.41 H new ATOM 520 N GLY A 36 7.553 5.605 -6.514 1.00 63.22 N ATOM 521 CA GLY A 36 8.381 5.819 -7.686 1.00 52.33 C ATOM 522 C GLY A 36 7.583 5.848 -8.979 1.00 55.01 C ATOM 523 O GLY A 36 7.759 6.754 -9.794 1.00 64.32 O ATOM 0 H GLY A 36 7.611 4.669 -6.114 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.920 6.760 -7.577 1.00 52.33 H new ATOM 0 HA3 GLY A 36 9.129 5.029 -7.745 1.00 52.33 H new ATOM 527 N PRO A 37 6.700 4.860 -9.203 1.00 73.14 N ATOM 528 CA PRO A 37 5.893 4.793 -10.421 1.00 23.15 C ATOM 529 C PRO A 37 4.704 5.758 -10.402 1.00 63.30 C ATOM 530 O PRO A 37 4.812 6.891 -10.874 1.00 0.41 O ATOM 531 CB PRO A 37 5.429 3.336 -10.455 1.00 62.32 C ATOM 532 CG PRO A 37 5.426 2.886 -9.030 1.00 11.42 C ATOM 533 CD PRO A 37 6.431 3.733 -8.292 1.00 1.33 C ATOM 0 HA PRO A 37 6.459 5.090 -11.304 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.436 3.250 -10.896 1.00 62.32 H new ATOM 0 HB3 PRO A 37 6.100 2.724 -11.059 1.00 62.32 H new ATOM 0 HG2 PRO A 37 4.434 2.999 -8.593 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.687 1.830 -8.960 1.00 11.42 H new ATOM 0 HD2 PRO A 37 6.034 4.079 -7.338 1.00 1.33 H new ATOM 0 HD3 PRO A 37 7.340 3.172 -8.075 1.00 1.33 H new ATOM 541 N THR A 38 3.570 5.312 -9.863 1.00 72.51 N ATOM 542 CA THR A 38 2.374 6.147 -9.799 1.00 5.33 C ATOM 543 C THR A 38 2.564 7.310 -8.834 1.00 31.43 C ATOM 544 O THR A 38 1.959 8.369 -8.999 1.00 73.30 O ATOM 545 CB THR A 38 1.169 5.316 -9.352 1.00 71.42 C ATOM 546 OG1 THR A 38 0.032 6.141 -9.171 1.00 73.30 O ATOM 547 CG2 THR A 38 1.405 4.571 -8.056 1.00 44.04 C ATOM 0 H THR A 38 3.456 4.380 -9.466 1.00 72.51 H new ATOM 0 HA THR A 38 2.197 6.545 -10.798 1.00 5.33 H new ATOM 0 HB THR A 38 1.008 4.588 -10.147 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.761 5.581 -9.040 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.512 4.002 -7.796 1.00 44.04 H new ATOM 0 HG22 THR A 38 2.247 3.890 -8.176 1.00 44.04 H new ATOM 0 HG23 THR A 38 1.625 5.284 -7.261 1.00 44.04 H new ATOM 555 N GLY A 39 3.382 7.096 -7.811 1.00 33.13 N ATOM 556 CA GLY A 39 3.603 8.130 -6.817 1.00 62.14 C ATOM 557 C GLY A 39 2.481 8.170 -5.795 1.00 14.14 C ATOM 558 O GLY A 39 2.506 8.968 -4.858 1.00 32.31 O ATOM 0 H GLY A 39 3.895 6.229 -7.652 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.552 7.952 -6.310 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.682 9.099 -7.310 1.00 62.14 H new ATOM 562 N TYR A 40 1.493 7.296 -5.984 1.00 12.43 N ATOM 563 CA TYR A 40 0.347 7.207 -5.091 1.00 72.12 C ATOM 564 C TYR A 40 0.365 5.870 -4.356 1.00 52.23 C ATOM 565 O TYR A 40 0.487 4.816 -4.982 1.00 63.24 O ATOM 566 CB TYR A 40 -0.950 7.339 -5.894 1.00 3.43 C ATOM 567 CG TYR A 40 -1.234 8.740 -6.390 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.275 9.463 -7.089 1.00 11.45 C ATOM 569 CD2 TYR A 40 -2.467 9.338 -6.162 1.00 71.14 C ATOM 570 CE1 TYR A 40 -0.537 10.740 -7.547 1.00 41.14 C ATOM 571 CE2 TYR A 40 -2.737 10.615 -6.617 1.00 4.45 C ATOM 572 CZ TYR A 40 -1.769 11.312 -7.307 1.00 61.44 C ATOM 573 OH TYR A 40 -2.034 12.583 -7.762 1.00 3.50 O ATOM 0 H TYR A 40 1.468 6.633 -6.759 1.00 12.43 H new ATOM 0 HA TYR A 40 0.400 8.016 -4.363 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -0.904 6.665 -6.750 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.783 7.010 -5.273 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.691 9.019 -7.277 1.00 11.45 H new ATOM 0 HD2 TYR A 40 -3.228 8.796 -5.620 1.00 71.14 H new ATOM 0 HE1 TYR A 40 0.219 11.288 -8.090 1.00 41.14 H new ATOM 0 HE2 TYR A 40 -3.702 11.064 -6.433 1.00 4.45 H new ATOM 0 HH TYR A 40 -2.947 12.837 -7.511 1.00 3.50 H new ATOM 583 N VAL A 41 0.249 5.907 -3.032 1.00 42.43 N ATOM 584 CA VAL A 41 0.264 4.680 -2.243 1.00 62.13 C ATOM 585 C VAL A 41 -1.044 4.472 -1.479 1.00 74.32 C ATOM 586 O VAL A 41 -1.531 5.374 -0.798 1.00 3.13 O ATOM 587 CB VAL A 41 1.438 4.663 -1.247 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.759 4.845 -1.977 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.260 5.734 -0.180 1.00 64.44 C ATOM 0 H VAL A 41 0.145 6.763 -2.488 1.00 42.43 H new ATOM 0 HA VAL A 41 0.385 3.864 -2.955 1.00 62.13 H new ATOM 0 HB VAL A 41 1.450 3.692 -0.751 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.577 4.830 -1.257 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.893 4.036 -2.695 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.755 5.800 -2.503 1.00 2.21 H new ATOM 0 HG21 VAL A 41 2.102 5.702 0.512 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.216 6.715 -0.653 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.334 5.553 0.366 1.00 64.44 H new ATOM 599 N GLU A 42 -1.598 3.269 -1.605 1.00 61.52 N ATOM 600 CA GLU A 42 -2.849 2.909 -0.940 1.00 3.23 C ATOM 601 C GLU A 42 -2.593 2.034 0.283 1.00 23.24 C ATOM 602 O GLU A 42 -1.470 1.588 0.521 1.00 50.54 O ATOM 603 CB GLU A 42 -3.764 2.163 -1.913 1.00 62.53 C ATOM 604 CG GLU A 42 -3.039 1.119 -2.745 1.00 13.02 C ATOM 605 CD GLU A 42 -3.821 -0.173 -2.876 1.00 72.20 C ATOM 606 OE1 GLU A 42 -5.033 -0.167 -2.578 1.00 31.14 O ATOM 607 OE2 GLU A 42 -3.220 -1.191 -3.279 1.00 2.41 O ATOM 0 H GLU A 42 -1.196 2.519 -2.168 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.330 3.831 -0.613 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.562 1.678 -1.350 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.237 2.884 -2.580 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.845 1.523 -3.738 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -2.070 0.908 -2.292 1.00 13.02 H new ATOM 614 N LYS A 43 -3.651 1.783 1.049 1.00 11.22 N ATOM 615 CA LYS A 43 -3.557 0.952 2.244 1.00 62.41 C ATOM 616 C LYS A 43 -4.405 -0.307 2.090 1.00 53.12 C ATOM 617 O LYS A 43 -5.610 -0.293 2.348 1.00 1.11 O ATOM 618 CB LYS A 43 -4.004 1.739 3.479 1.00 42.13 C ATOM 619 CG LYS A 43 -3.054 1.608 4.658 1.00 13.50 C ATOM 620 CD LYS A 43 -3.169 2.797 5.600 1.00 11.04 C ATOM 621 CE LYS A 43 -4.045 2.474 6.800 1.00 11.11 C ATOM 622 NZ LYS A 43 -3.297 1.725 7.848 1.00 54.40 N ATOM 0 H LYS A 43 -4.586 2.145 0.862 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.516 0.657 2.374 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.099 2.792 3.214 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -4.994 1.396 3.780 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.272 0.689 5.202 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.030 1.528 4.294 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -2.176 3.090 5.941 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -3.585 3.649 5.063 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -4.436 3.399 7.224 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -4.903 1.885 6.475 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -3.929 1.524 8.649 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -2.946 0.830 7.451 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -2.493 2.297 8.177 1.00 54.40 H new ATOM 636 N ILE A 44 -3.769 -1.392 1.662 1.00 32.43 N ATOM 637 CA ILE A 44 -4.466 -2.658 1.468 1.00 61.52 C ATOM 638 C ILE A 44 -4.230 -3.605 2.640 1.00 63.40 C ATOM 639 O ILE A 44 -3.090 -3.831 3.050 1.00 33.33 O ATOM 640 CB ILE A 44 -4.019 -3.348 0.164 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.493 -3.371 0.068 1.00 72.31 C ATOM 642 CG2 ILE A 44 -4.623 -2.644 -1.042 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.940 -4.679 -0.451 1.00 31.45 C ATOM 0 H ILE A 44 -2.773 -1.420 1.443 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.529 -2.427 1.404 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.377 -4.378 0.175 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -2.166 -2.563 -0.586 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -2.072 -3.174 1.054 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -4.298 -3.143 -1.955 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.710 -2.679 -0.977 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -4.294 -1.605 -1.059 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.852 -4.623 -0.493 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.237 -5.489 0.215 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.332 -4.869 -1.450 1.00 31.45 H new ATOM 655 N THR A 45 -5.314 -4.159 3.175 1.00 55.41 N ATOM 656 CA THR A 45 -5.227 -5.084 4.300 1.00 51.25 C ATOM 657 C THR A 45 -5.238 -6.530 3.816 1.00 40.22 C ATOM 658 O THR A 45 -6.079 -6.915 3.005 1.00 1.12 O ATOM 659 CB THR A 45 -6.384 -4.849 5.272 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.621 -3.463 5.444 1.00 3.01 O ATOM 661 CG2 THR A 45 -6.147 -5.448 6.641 1.00 42.42 C ATOM 0 H THR A 45 -6.264 -3.983 2.847 1.00 55.41 H new ATOM 0 HA THR A 45 -4.286 -4.900 4.818 1.00 51.25 H new ATOM 0 HB THR A 45 -7.244 -5.344 4.821 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.366 -3.333 6.068 1.00 3.01 H new ATOM 0 HG21 THR A 45 -7.006 -5.245 7.281 1.00 42.42 H new ATOM 0 HG22 THR A 45 -6.011 -6.525 6.548 1.00 42.42 H new ATOM 0 HG23 THR A 45 -5.254 -5.006 7.082 1.00 42.42 H new ATOM 669 N CYS A 46 -4.298 -7.326 4.317 1.00 64.32 N ATOM 670 CA CYS A 46 -4.202 -8.728 3.931 1.00 13.53 C ATOM 671 C CYS A 46 -5.075 -9.605 4.821 1.00 55.44 C ATOM 672 O CYS A 46 -4.804 -9.763 6.011 1.00 70.35 O ATOM 673 CB CYS A 46 -2.747 -9.200 3.993 1.00 22.14 C ATOM 674 SG CYS A 46 -1.686 -8.475 2.700 1.00 51.55 S ATOM 0 H CYS A 46 -3.594 -7.024 4.990 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.561 -8.818 2.906 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.335 -8.951 4.971 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -2.722 -10.286 3.904 1.00 22.14 H new ATOM 679 N SER A 47 -6.123 -10.179 4.234 1.00 45.25 N ATOM 680 CA SER A 47 -7.038 -11.046 4.973 1.00 42.35 C ATOM 681 C SER A 47 -6.265 -12.086 5.779 1.00 14.03 C ATOM 682 O SER A 47 -6.404 -12.169 6.999 1.00 21.44 O ATOM 683 CB SER A 47 -8.002 -11.742 4.012 1.00 63.32 C ATOM 684 OG SER A 47 -8.750 -12.746 4.675 1.00 14.35 O ATOM 0 H SER A 47 -6.360 -10.059 3.249 1.00 45.25 H new ATOM 0 HA SER A 47 -7.610 -10.427 5.664 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.680 -11.007 3.577 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.442 -12.186 3.189 1.00 63.32 H new ATOM 0 HG SER A 47 -9.360 -13.174 4.038 1.00 14.35 H new ATOM 690 N SER A 48 -5.442 -12.867 5.089 1.00 3.45 N ATOM 691 CA SER A 48 -4.638 -13.889 5.743 1.00 4.33 C ATOM 692 C SER A 48 -3.470 -13.241 6.472 1.00 11.24 C ATOM 693 O SER A 48 -2.478 -12.865 5.853 1.00 45.14 O ATOM 694 CB SER A 48 -4.123 -14.901 4.718 1.00 32.31 C ATOM 695 OG SER A 48 -4.998 -16.011 4.613 1.00 44.11 O ATOM 0 H SER A 48 -5.315 -12.811 4.078 1.00 3.45 H new ATOM 0 HA SER A 48 -5.261 -14.416 6.466 1.00 4.33 H new ATOM 0 HB2 SER A 48 -4.023 -14.419 3.745 1.00 32.31 H new ATOM 0 HB3 SER A 48 -3.129 -15.243 5.008 1.00 32.31 H new ATOM 0 HG SER A 48 -4.647 -16.642 3.950 1.00 44.11 H new ATOM 701 N SER A 49 -3.619 -13.108 7.793 1.00 21.11 N ATOM 702 CA SER A 49 -2.609 -12.493 8.667 1.00 51.02 C ATOM 703 C SER A 49 -3.062 -11.111 9.128 1.00 25.33 C ATOM 704 O SER A 49 -2.497 -10.546 10.063 1.00 51.41 O ATOM 705 CB SER A 49 -1.240 -12.374 7.981 1.00 14.34 C ATOM 706 OG SER A 49 -0.797 -13.631 7.500 1.00 42.14 O ATOM 0 H SER A 49 -4.450 -13.426 8.292 1.00 21.11 H new ATOM 0 HA SER A 49 -2.501 -13.152 9.529 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.305 -11.667 7.154 1.00 14.34 H new ATOM 0 HB3 SER A 49 -0.511 -11.974 8.685 1.00 14.34 H new ATOM 0 HG SER A 49 -1.090 -13.748 6.572 1.00 42.14 H new ATOM 712 N LYS A 50 -4.079 -10.564 8.461 1.00 72.14 N ATOM 713 CA LYS A 50 -4.592 -9.242 8.803 1.00 20.52 C ATOM 714 C LYS A 50 -3.444 -8.246 8.917 1.00 2.24 C ATOM 715 O LYS A 50 -3.053 -7.854 10.016 1.00 33.43 O ATOM 716 CB LYS A 50 -5.376 -9.298 10.116 1.00 22.21 C ATOM 717 CG LYS A 50 -6.884 -9.300 9.924 1.00 61.25 C ATOM 718 CD LYS A 50 -7.442 -7.886 9.885 1.00 54.41 C ATOM 719 CE LYS A 50 -8.783 -7.797 10.596 1.00 54.43 C ATOM 720 NZ LYS A 50 -9.671 -6.774 9.979 1.00 32.11 N ATOM 0 H LYS A 50 -4.561 -11.016 7.684 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.264 -8.914 8.011 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -5.087 -10.194 10.664 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -5.098 -8.443 10.733 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -7.133 -9.816 8.997 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -7.354 -9.856 10.735 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -6.735 -7.201 10.353 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -7.556 -7.567 8.849 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -9.275 -8.769 10.567 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -8.622 -7.552 11.646 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -10.575 -6.744 10.492 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -9.213 -5.841 10.029 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -9.846 -7.021 8.984 1.00 32.11 H new ATOM 734 N ARG A 51 -2.899 -7.855 7.772 1.00 1.11 N ATOM 735 CA ARG A 51 -1.785 -6.920 7.741 1.00 14.13 C ATOM 736 C ARG A 51 -1.986 -5.862 6.660 1.00 53.14 C ATOM 737 O ARG A 51 -2.178 -6.184 5.487 1.00 22.30 O ATOM 738 CB ARG A 51 -0.476 -7.677 7.508 1.00 42.52 C ATOM 739 CG ARG A 51 0.509 -7.559 8.661 1.00 52.54 C ATOM 740 CD ARG A 51 1.738 -8.424 8.432 1.00 73.22 C ATOM 741 NE ARG A 51 1.631 -9.715 9.108 1.00 64.03 N ATOM 742 CZ ARG A 51 1.848 -9.891 10.409 1.00 42.13 C ATOM 743 NH1 ARG A 51 2.182 -8.862 11.179 1.00 21.42 N ATOM 744 NH2 ARG A 51 1.730 -11.099 10.943 1.00 50.42 N ATOM 0 H ARG A 51 -3.211 -8.171 6.854 1.00 1.11 H new ATOM 0 HA ARG A 51 -1.737 -6.411 8.704 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -0.700 -8.730 7.339 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.006 -7.301 6.599 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.811 -6.518 8.778 1.00 52.54 H new ATOM 0 HG3 ARG A 51 0.021 -7.856 9.590 1.00 52.54 H new ATOM 0 HD2 ARG A 51 1.874 -8.585 7.363 1.00 73.22 H new ATOM 0 HD3 ARG A 51 2.623 -7.899 8.791 1.00 73.22 H new ATOM 0 HE ARG A 51 1.375 -10.529 8.550 1.00 64.03 H new ATOM 0 HH11 ARG A 51 2.273 -7.930 10.774 1.00 21.42 H new ATOM 0 HH12 ARG A 51 2.347 -9.003 12.176 1.00 21.42 H new ATOM 0 HH21 ARG A 51 1.473 -11.893 10.357 1.00 50.42 H new ATOM 0 HH22 ARG A 51 1.896 -11.234 11.940 1.00 50.42 H new ATOM 758 N ASN A 52 -1.936 -4.599 7.067 1.00 34.42 N ATOM 759 CA ASN A 52 -2.110 -3.487 6.140 1.00 23.12 C ATOM 760 C ASN A 52 -0.771 -3.057 5.553 1.00 31.12 C ATOM 761 O ASN A 52 0.074 -2.497 6.252 1.00 2.31 O ATOM 762 CB ASN A 52 -2.775 -2.303 6.846 1.00 20.24 C ATOM 763 CG ASN A 52 -1.942 -1.776 7.998 1.00 4.31 C ATOM 764 OD1 ASN A 52 -1.110 -0.887 7.822 1.00 5.34 O ATOM 765 ND2 ASN A 52 -2.164 -2.324 9.187 1.00 3.21 N ATOM 0 H ASN A 52 -1.776 -4.319 8.035 1.00 34.42 H new ATOM 0 HA ASN A 52 -2.754 -3.822 5.327 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -2.943 -1.502 6.126 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -3.753 -2.608 7.218 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -1.634 -2.010 10.000 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -2.864 -3.059 9.287 1.00 3.21 H new ATOM 772 N GLU A 53 -0.583 -3.324 4.266 1.00 41.33 N ATOM 773 CA GLU A 53 0.653 -2.966 3.585 1.00 4.05 C ATOM 774 C GLU A 53 0.482 -1.681 2.783 1.00 61.35 C ATOM 775 O GLU A 53 -0.640 -1.244 2.522 1.00 75.32 O ATOM 776 CB GLU A 53 1.101 -4.102 2.661 1.00 12.24 C ATOM 777 CG GLU A 53 2.296 -4.880 3.189 1.00 2.20 C ATOM 778 CD GLU A 53 3.479 -3.986 3.507 1.00 62.15 C ATOM 779 OE1 GLU A 53 3.973 -3.305 2.583 1.00 35.21 O ATOM 780 OE2 GLU A 53 3.911 -3.967 4.678 1.00 30.34 O ATOM 0 H GLU A 53 -1.272 -3.788 3.674 1.00 41.33 H new ATOM 0 HA GLU A 53 1.419 -2.800 4.343 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.268 -4.789 2.513 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.350 -3.688 1.684 1.00 12.24 H new ATOM 0 HG2 GLU A 53 2.003 -5.423 4.088 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.596 -5.624 2.451 1.00 2.20 H new ATOM 787 N PHE A 54 1.601 -1.084 2.395 1.00 62.12 N ATOM 788 CA PHE A 54 1.583 0.149 1.620 1.00 52.31 C ATOM 789 C PHE A 54 1.918 -0.128 0.159 1.00 20.21 C ATOM 790 O PHE A 54 3.087 -0.224 -0.213 1.00 71.11 O ATOM 791 CB PHE A 54 2.574 1.158 2.201 1.00 31.23 C ATOM 792 CG PHE A 54 1.993 2.009 3.295 1.00 44.21 C ATOM 793 CD1 PHE A 54 0.873 2.792 3.061 1.00 53.04 C ATOM 794 CD2 PHE A 54 2.567 2.026 4.556 1.00 60.55 C ATOM 795 CE1 PHE A 54 0.337 3.575 4.065 1.00 20.43 C ATOM 796 CE2 PHE A 54 2.034 2.807 5.564 1.00 31.14 C ATOM 797 CZ PHE A 54 0.918 3.582 5.318 1.00 5.43 C ATOM 0 H PHE A 54 2.535 -1.435 2.605 1.00 62.12 H new ATOM 0 HA PHE A 54 0.579 0.569 1.673 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.440 0.622 2.590 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.933 1.805 1.400 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.415 2.790 2.083 1.00 53.04 H new ATOM 0 HD2 PHE A 54 3.441 1.422 4.753 1.00 60.55 H new ATOM 0 HE1 PHE A 54 -0.535 4.181 3.870 1.00 20.43 H new ATOM 0 HE2 PHE A 54 2.490 2.811 6.543 1.00 31.14 H new ATOM 0 HZ PHE A 54 0.500 4.193 6.104 1.00 5.43 H new ATOM 807 N LYS A 55 0.884 -0.258 -0.663 1.00 44.01 N ATOM 808 CA LYS A 55 1.064 -0.528 -2.084 1.00 73.11 C ATOM 809 C LYS A 55 0.801 0.728 -2.909 1.00 63.12 C ATOM 810 O LYS A 55 0.438 1.767 -2.366 1.00 60.32 O ATOM 811 CB LYS A 55 0.132 -1.656 -2.532 1.00 13.23 C ATOM 812 CG LYS A 55 0.835 -2.744 -3.328 1.00 41.25 C ATOM 813 CD LYS A 55 0.131 -4.083 -3.188 1.00 62.10 C ATOM 814 CE LYS A 55 -1.304 -4.013 -3.686 1.00 31.24 C ATOM 815 NZ LYS A 55 -1.375 -3.673 -5.134 1.00 13.13 N ATOM 0 H LYS A 55 -0.090 -0.181 -0.369 1.00 44.01 H new ATOM 0 HA LYS A 55 2.097 -0.838 -2.245 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.333 -2.103 -1.653 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.670 -1.235 -3.138 1.00 13.23 H new ATOM 0 HG2 LYS A 55 0.872 -2.460 -4.380 1.00 41.25 H new ATOM 0 HG3 LYS A 55 1.866 -2.837 -2.987 1.00 41.25 H new ATOM 0 HD2 LYS A 55 0.676 -4.842 -3.750 1.00 62.10 H new ATOM 0 HD3 LYS A 55 0.140 -4.392 -2.143 1.00 62.10 H new ATOM 0 HE2 LYS A 55 -1.795 -4.971 -3.514 1.00 31.24 H new ATOM 0 HE3 LYS A 55 -1.852 -3.266 -3.111 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 -2.353 -3.784 -5.469 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -1.070 -2.689 -5.275 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -0.751 -4.309 -5.671 1.00 13.13 H new ATOM 829 N SER A 56 0.985 0.624 -4.221 1.00 61.14 N ATOM 830 CA SER A 56 0.762 1.755 -5.116 1.00 14.20 C ATOM 831 C SER A 56 -0.356 1.441 -6.106 1.00 33.41 C ATOM 832 O SER A 56 -0.418 0.339 -6.650 1.00 61.31 O ATOM 833 CB SER A 56 2.049 2.100 -5.870 1.00 42.24 C ATOM 834 OG SER A 56 2.163 1.346 -7.065 1.00 4.04 O ATOM 0 H SER A 56 1.288 -0.231 -4.688 1.00 61.14 H new ATOM 0 HA SER A 56 0.465 2.615 -4.515 1.00 14.20 H new ATOM 0 HB2 SER A 56 2.061 3.164 -6.106 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.911 1.906 -5.231 1.00 42.24 H new ATOM 0 HG SER A 56 2.993 1.588 -7.527 1.00 4.04 H new ATOM 840 N CYS A 57 -1.240 2.409 -6.338 1.00 64.24 N ATOM 841 CA CYS A 57 -2.348 2.204 -7.269 1.00 63.31 C ATOM 842 C CYS A 57 -2.463 3.364 -8.252 1.00 53.51 C ATOM 843 O CYS A 57 -1.703 4.329 -8.181 1.00 2.13 O ATOM 844 CB CYS A 57 -3.670 1.998 -6.505 1.00 44.32 C ATOM 845 SG CYS A 57 -4.641 3.510 -6.154 1.00 74.43 S ATOM 0 H CYS A 57 -1.213 3.330 -5.901 1.00 64.24 H new ATOM 0 HA CYS A 57 -2.142 1.301 -7.844 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.295 1.314 -7.079 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.446 1.506 -5.558 1.00 44.32 H new ATOM 850 N ARG A 58 -3.418 3.259 -9.167 1.00 31.41 N ATOM 851 CA ARG A 58 -3.634 4.298 -10.165 1.00 62.35 C ATOM 852 C ARG A 58 -4.675 5.301 -9.682 1.00 33.04 C ATOM 853 O ARG A 58 -5.805 4.931 -9.363 1.00 54.43 O ATOM 854 CB ARG A 58 -4.077 3.680 -11.494 1.00 21.10 C ATOM 855 CG ARG A 58 -3.488 2.303 -11.761 1.00 44.23 C ATOM 856 CD ARG A 58 -3.968 1.741 -13.089 1.00 3.11 C ATOM 857 NE ARG A 58 -3.476 0.384 -13.319 1.00 31.04 N ATOM 858 CZ ARG A 58 -3.453 -0.204 -14.514 1.00 14.44 C ATOM 859 NH1 ARG A 58 -3.894 0.442 -15.587 1.00 70.32 N ATOM 860 NH2 ARG A 58 -2.989 -1.439 -14.635 1.00 52.21 N ATOM 0 H ARG A 58 -4.055 2.465 -9.239 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.691 4.823 -10.318 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -5.165 3.607 -11.505 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -3.794 4.349 -12.307 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -2.400 2.366 -11.763 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -3.767 1.624 -10.955 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -5.058 1.740 -13.110 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -3.635 2.390 -13.899 1.00 3.11 H new ATOM 0 HE ARG A 58 -3.130 -0.144 -12.518 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -4.252 1.393 -15.498 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -3.874 -0.013 -16.500 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -2.650 -1.939 -13.813 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -2.971 -1.890 -15.550 1.00 52.21 H new ATOM 874 N SER A 59 -4.287 6.570 -9.628 1.00 52.53 N ATOM 875 CA SER A 59 -5.188 7.625 -9.179 1.00 74.44 C ATOM 876 C SER A 59 -5.929 8.252 -10.357 1.00 41.43 C ATOM 877 O SER A 59 -7.008 8.823 -10.191 1.00 4.30 O ATOM 878 CB SER A 59 -4.407 8.700 -8.419 1.00 45.24 C ATOM 879 OG SER A 59 -4.995 8.959 -7.157 1.00 1.43 O ATOM 0 H SER A 59 -3.355 6.893 -9.889 1.00 52.53 H new ATOM 0 HA SER A 59 -5.924 7.179 -8.511 1.00 74.44 H new ATOM 0 HB2 SER A 59 -3.375 8.377 -8.284 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.379 9.618 -9.006 1.00 45.24 H new ATOM 0 HG SER A 59 -4.385 9.505 -6.618 1.00 1.43 H new