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 -89:sc= 1.32 USER MOD Set 1.2: A 32 THR OG1 : rot 73:sc= 0.789 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 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0453) USER MOD Single : A 38 THR OG1 : rot 160:sc= 1.11 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 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc=-0.00765 (180deg=-0.00765) USER MOD Single : A 52 ASN : amide:sc= -0.197 K(o=-0.2,f=-0.78) USER MOD Single : A 55 LYS NZ :NH3+ 169:sc= -0.037 (180deg=-0.209) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 165:sc= 1.98 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.628 -8.881 2.690 1.00 12.34 N ATOM 83 CA PHE A 7 8.527 -8.898 1.733 1.00 72.33 C ATOM 84 C PHE A 7 7.217 -8.484 2.399 1.00 64.42 C ATOM 85 O PHE A 7 7.128 -8.420 3.625 1.00 12.34 O ATOM 86 CB PHE A 7 8.374 -10.290 1.105 1.00 10.32 C ATOM 87 CG PHE A 7 8.884 -11.410 1.969 1.00 63.12 C ATOM 88 CD1 PHE A 7 8.053 -12.022 2.893 1.00 14.34 C ATOM 89 CD2 PHE A 7 10.193 -11.848 1.856 1.00 51.23 C ATOM 90 CE1 PHE A 7 8.518 -13.053 3.688 1.00 1.23 C ATOM 91 CE2 PHE A 7 10.664 -12.878 2.649 1.00 21.01 C ATOM 92 CZ PHE A 7 9.825 -13.480 3.566 1.00 33.20 C ATOM 0 HA PHE A 7 8.761 -8.180 0.947 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.321 -10.465 0.886 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.905 -10.308 0.153 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.030 -11.690 2.993 1.00 14.34 H new ATOM 0 HD2 PHE A 7 10.853 -11.380 1.141 1.00 51.23 H new ATOM 0 HE1 PHE A 7 7.860 -13.524 4.403 1.00 1.23 H new ATOM 0 HE2 PHE A 7 11.687 -13.211 2.551 1.00 21.01 H new ATOM 0 HZ PHE A 7 10.191 -14.284 4.187 1.00 33.20 H new ATOM 102 N PRO A 8 6.182 -8.194 1.594 1.00 43.45 N ATOM 103 CA PRO A 8 4.875 -7.783 2.096 1.00 73.54 C ATOM 104 C PRO A 8 3.964 -8.974 2.371 1.00 53.23 C ATOM 105 O PRO A 8 4.416 -10.119 2.403 1.00 60.40 O ATOM 106 CB PRO A 8 4.335 -6.958 0.936 1.00 63.11 C ATOM 107 CG PRO A 8 4.870 -7.643 -0.277 1.00 22.45 C ATOM 108 CD PRO A 8 6.200 -8.242 0.119 1.00 2.34 C ATOM 0 HA PRO A 8 4.933 -7.249 3.045 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.245 -6.938 0.934 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.673 -5.923 0.991 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.183 -8.417 -0.620 1.00 22.45 H new ATOM 0 HG3 PRO A 8 4.992 -6.937 -1.099 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.304 -9.264 -0.247 1.00 2.34 H new ATOM 0 HD3 PRO A 8 7.034 -7.671 -0.290 1.00 2.34 H new ATOM 116 N CYS A 9 2.678 -8.700 2.558 1.00 73.50 N ATOM 117 CA CYS A 9 1.707 -9.754 2.816 1.00 71.31 C ATOM 118 C CYS A 9 0.832 -9.991 1.590 1.00 50.22 C ATOM 119 O CYS A 9 0.337 -11.096 1.374 1.00 63.45 O ATOM 120 CB CYS A 9 0.837 -9.405 4.031 1.00 35.35 C ATOM 121 SG CYS A 9 -0.336 -8.035 3.759 1.00 61.45 S ATOM 0 H CYS A 9 2.285 -7.759 2.536 1.00 73.50 H new ATOM 0 HA CYS A 9 2.253 -10.671 3.034 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.277 -10.292 4.326 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.489 -9.147 4.866 1.00 35.35 H new ATOM 126 N TRP A 10 0.644 -8.947 0.788 1.00 35.33 N ATOM 127 CA TRP A 10 -0.172 -9.043 -0.414 1.00 21.04 C ATOM 128 C TRP A 10 0.500 -9.913 -1.470 1.00 44.23 C ATOM 129 O TRP A 10 -0.157 -10.422 -2.379 1.00 71.43 O ATOM 130 CB TRP A 10 -0.449 -7.650 -0.982 1.00 52.13 C ATOM 131 CG TRP A 10 0.781 -6.810 -1.149 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.319 -5.948 -0.237 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.617 -6.743 -2.307 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.442 -5.350 -0.759 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.645 -5.823 -2.030 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.596 -7.374 -3.550 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.642 -5.519 -2.954 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.584 -7.073 -4.467 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.595 -6.153 -4.165 1.00 22.11 C ATOM 0 H TRP A 10 1.047 -8.024 0.951 1.00 35.33 H new ATOM 0 HA TRP A 10 -1.117 -9.511 -0.139 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -0.941 -7.753 -1.949 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.146 -7.131 -0.323 1.00 52.13 H new ATOM 0 HD1 TRP A 10 0.921 -5.763 0.750 1.00 32.30 H new ATOM 0 HE1 TRP A 10 3.028 -4.667 -0.279 1.00 32.22 H new ATOM 0 HE3 TRP A 10 0.821 -8.086 -3.792 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.423 -4.809 -2.723 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.576 -7.555 -5.433 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.354 -5.939 -4.904 1.00 22.11 H new ATOM 150 N LEU A 11 1.812 -10.080 -1.349 1.00 50.21 N ATOM 151 CA LEU A 11 2.566 -10.889 -2.296 1.00 53.45 C ATOM 152 C LEU A 11 2.387 -12.380 -2.017 1.00 25.11 C ATOM 153 O LEU A 11 2.642 -13.216 -2.882 1.00 5.44 O ATOM 154 CB LEU A 11 4.047 -10.512 -2.247 1.00 42.15 C ATOM 155 CG LEU A 11 4.424 -9.303 -3.102 1.00 3.45 C ATOM 156 CD1 LEU A 11 5.883 -8.924 -2.884 1.00 40.54 C ATOM 157 CD2 LEU A 11 4.158 -9.590 -4.572 1.00 3.13 C ATOM 0 H LEU A 11 2.374 -9.666 -0.605 1.00 50.21 H new ATOM 0 HA LEU A 11 2.181 -10.688 -3.296 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.323 -10.309 -1.212 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.637 -11.369 -2.572 1.00 42.15 H new ATOM 0 HG LEU A 11 3.805 -8.459 -2.798 1.00 3.45 H new ATOM 0 HD11 LEU A 11 6.131 -8.061 -3.502 1.00 40.54 H new ATOM 0 HD12 LEU A 11 6.042 -8.676 -1.834 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.522 -9.763 -3.159 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.432 -8.719 -5.168 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.752 -10.448 -4.889 1.00 3.13 H new ATOM 0 HD23 LEU A 11 3.100 -9.809 -4.714 1.00 3.13 H new ATOM 169 N VAL A 12 1.942 -12.708 -0.806 1.00 72.05 N ATOM 170 CA VAL A 12 1.727 -14.099 -0.423 1.00 61.41 C ATOM 171 C VAL A 12 0.342 -14.308 0.190 1.00 70.23 C ATOM 172 O VAL A 12 0.009 -15.410 0.624 1.00 21.03 O ATOM 173 CB VAL A 12 2.795 -14.577 0.580 1.00 12.31 C ATOM 174 CG1 VAL A 12 4.172 -14.574 -0.065 1.00 64.41 C ATOM 175 CG2 VAL A 12 2.781 -13.709 1.828 1.00 31.11 C ATOM 0 H VAL A 12 1.724 -12.030 -0.076 1.00 72.05 H new ATOM 0 HA VAL A 12 1.803 -14.687 -1.338 1.00 61.41 H new ATOM 0 HB VAL A 12 2.559 -15.600 0.874 1.00 12.31 H new ATOM 0 HG11 VAL A 12 4.913 -14.914 0.658 1.00 64.41 H new ATOM 0 HG12 VAL A 12 4.172 -15.242 -0.926 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.419 -13.563 -0.390 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.542 -14.061 2.525 1.00 31.11 H new ATOM 0 HG22 VAL A 12 2.991 -12.675 1.554 1.00 31.11 H new ATOM 0 HG23 VAL A 12 1.801 -13.767 2.301 1.00 31.11 H new ATOM 185 N GLU A 13 -0.465 -13.247 0.224 1.00 30.51 N ATOM 186 CA GLU A 13 -1.812 -13.327 0.786 1.00 62.23 C ATOM 187 C GLU A 13 -2.790 -12.487 -0.027 1.00 71.05 C ATOM 188 O GLU A 13 -2.385 -11.684 -0.867 1.00 13.44 O ATOM 189 CB GLU A 13 -1.818 -12.845 2.241 1.00 35.34 C ATOM 190 CG GLU A 13 -0.882 -13.617 3.154 1.00 12.21 C ATOM 191 CD GLU A 13 -0.027 -12.712 4.018 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.533 -12.226 5.051 1.00 73.20 O ATOM 193 OE2 GLU A 13 1.149 -12.489 3.662 1.00 73.11 O ATOM 0 H GLU A 13 -0.210 -12.325 -0.130 1.00 30.51 H new ATOM 0 HA GLU A 13 -2.125 -14.371 0.750 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.543 -11.791 2.264 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.833 -12.918 2.633 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.468 -14.276 3.795 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.235 -14.253 2.550 1.00 12.21 H new ATOM 200 N GLU A 14 -4.080 -12.667 0.240 1.00 64.30 N ATOM 201 CA GLU A 14 -5.113 -11.912 -0.456 1.00 13.44 C ATOM 202 C GLU A 14 -5.308 -10.559 0.217 1.00 41.45 C ATOM 203 O GLU A 14 -5.583 -10.485 1.414 1.00 52.02 O ATOM 204 CB GLU A 14 -6.428 -12.702 -0.476 1.00 52.51 C ATOM 205 CG GLU A 14 -7.670 -11.844 -0.663 1.00 60.12 C ATOM 206 CD GLU A 14 -7.661 -11.078 -1.972 1.00 4.11 C ATOM 207 OE1 GLU A 14 -6.571 -10.646 -2.400 1.00 13.01 O ATOM 208 OE2 GLU A 14 -8.745 -10.912 -2.571 1.00 61.43 O ATOM 0 H GLU A 14 -4.433 -13.328 0.932 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.799 -11.747 -1.487 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -6.384 -13.438 -1.279 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.520 -13.256 0.458 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -8.555 -12.480 -0.625 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -7.748 -11.139 0.165 1.00 60.12 H new ATOM 215 N PHE A 15 -5.154 -9.493 -0.556 1.00 62.02 N ATOM 216 CA PHE A 15 -5.299 -8.142 -0.027 1.00 62.31 C ATOM 217 C PHE A 15 -6.557 -7.465 -0.558 1.00 64.22 C ATOM 218 O PHE A 15 -7.063 -7.811 -1.624 1.00 62.13 O ATOM 219 CB PHE A 15 -4.063 -7.305 -0.367 1.00 15.21 C ATOM 220 CG PHE A 15 -4.008 -6.853 -1.800 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.697 -5.723 -2.209 1.00 73.42 C ATOM 222 CD2 PHE A 15 -3.268 -7.558 -2.735 1.00 11.34 C ATOM 223 CE1 PHE A 15 -4.648 -5.304 -3.525 1.00 0.35 C ATOM 224 CE2 PHE A 15 -3.215 -7.144 -4.052 1.00 35.01 C ATOM 225 CZ PHE A 15 -3.906 -6.015 -4.448 1.00 31.13 C ATOM 0 H PHE A 15 -4.929 -9.536 -1.550 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.393 -8.217 1.056 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -4.040 -6.429 0.281 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -3.169 -7.888 -0.146 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -5.279 -5.163 -1.492 1.00 73.42 H new ATOM 0 HD2 PHE A 15 -2.726 -8.441 -2.431 1.00 11.34 H new ATOM 0 HE1 PHE A 15 -5.189 -4.421 -3.832 1.00 0.35 H new ATOM 0 HE2 PHE A 15 -2.634 -7.702 -4.771 1.00 35.01 H new ATOM 0 HZ PHE A 15 -3.866 -5.689 -5.477 1.00 31.13 H new ATOM 235 N VAL A 16 -7.050 -6.493 0.201 1.00 2.41 N ATOM 236 CA VAL A 16 -8.244 -5.755 -0.181 1.00 31.43 C ATOM 237 C VAL A 16 -8.033 -4.256 -0.005 1.00 22.11 C ATOM 238 O VAL A 16 -7.768 -3.783 1.100 1.00 75.14 O ATOM 239 CB VAL A 16 -9.466 -6.189 0.648 1.00 42.12 C ATOM 240 CG1 VAL A 16 -9.988 -7.535 0.169 1.00 43.11 C ATOM 241 CG2 VAL A 16 -9.117 -6.240 2.129 1.00 44.24 C ATOM 0 H VAL A 16 -6.639 -6.198 1.087 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.433 -5.978 -1.231 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.255 -5.450 0.510 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.852 -7.824 0.768 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.281 -7.460 -0.878 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -9.206 -8.287 0.274 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -9.993 -6.549 2.699 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.310 -6.955 2.288 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.797 -5.252 2.462 1.00 44.24 H new ATOM 251 N VAL A 17 -8.148 -3.509 -1.098 1.00 45.11 N ATOM 252 CA VAL A 17 -7.966 -2.064 -1.053 1.00 30.33 C ATOM 253 C VAL A 17 -8.953 -1.414 -0.093 1.00 63.52 C ATOM 254 O VAL A 17 -10.078 -1.085 -0.472 1.00 3.11 O ATOM 255 CB VAL A 17 -8.130 -1.428 -2.447 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.741 0.044 -2.414 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.305 -2.182 -3.479 1.00 3.11 C ATOM 0 H VAL A 17 -8.366 -3.880 -2.023 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.950 -1.888 -0.701 1.00 30.33 H new ATOM 0 HB VAL A 17 -9.179 -1.496 -2.735 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.864 0.475 -3.408 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.380 0.573 -1.707 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.700 0.138 -2.103 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.434 -1.718 -4.457 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.252 -2.150 -3.198 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.637 -3.219 -3.523 1.00 3.11 H new ATOM 267 N ALA A 18 -8.524 -1.222 1.149 1.00 24.25 N ATOM 268 CA ALA A 18 -9.368 -0.601 2.161 1.00 24.50 C ATOM 269 C ALA A 18 -9.247 0.917 2.101 1.00 10.51 C ATOM 270 O ALA A 18 -10.174 1.641 2.462 1.00 72.45 O ATOM 271 CB ALA A 18 -8.996 -1.110 3.546 1.00 51.34 C ATOM 0 H ALA A 18 -7.596 -1.488 1.479 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.405 -0.871 1.959 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.635 -0.637 4.291 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -9.132 -2.191 3.585 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -7.954 -0.867 3.755 1.00 51.34 H new ATOM 277 N GLU A 19 -8.094 1.388 1.637 1.00 44.14 N ATOM 278 CA GLU A 19 -7.839 2.817 1.519 1.00 31.20 C ATOM 279 C GLU A 19 -7.135 3.126 0.203 1.00 13.33 C ATOM 280 O GLU A 19 -5.987 2.730 -0.003 1.00 51.44 O ATOM 281 CB GLU A 19 -6.983 3.300 2.691 1.00 2.32 C ATOM 282 CG GLU A 19 -7.506 2.864 4.050 1.00 73.04 C ATOM 283 CD GLU A 19 -7.592 4.010 5.038 1.00 2.05 C ATOM 284 OE1 GLU A 19 -6.730 4.912 4.977 1.00 12.41 O ATOM 285 OE2 GLU A 19 -8.520 4.006 5.874 1.00 60.55 O ATOM 0 H GLU A 19 -7.319 0.797 1.336 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.795 3.340 1.537 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -5.967 2.926 2.566 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -6.928 4.388 2.665 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.494 2.419 3.929 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -6.854 2.089 4.454 1.00 73.04 H new ATOM 292 N GLU A 20 -7.824 3.835 -0.686 1.00 40.43 N ATOM 293 CA GLU A 20 -7.254 4.195 -1.982 1.00 21.44 C ATOM 294 C GLU A 20 -5.860 4.788 -1.807 1.00 4.42 C ATOM 295 O GLU A 20 -5.500 5.232 -0.716 1.00 22.04 O ATOM 296 CB GLU A 20 -8.162 5.189 -2.705 1.00 70.02 C ATOM 297 CG GLU A 20 -9.533 4.627 -3.042 1.00 42.32 C ATOM 298 CD GLU A 20 -9.486 3.606 -4.163 1.00 42.34 C ATOM 299 OE1 GLU A 20 -8.388 3.083 -4.444 1.00 64.14 O ATOM 300 OE2 GLU A 20 -10.549 3.330 -4.759 1.00 12.54 O ATOM 0 H GLU A 20 -8.775 4.171 -0.534 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.174 3.291 -2.585 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.285 6.075 -2.082 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.674 5.511 -3.625 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -9.961 4.165 -2.152 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -10.196 5.444 -3.327 1.00 42.32 H new ATOM 307 N CYS A 21 -5.072 4.779 -2.875 1.00 30.53 N ATOM 308 CA CYS A 21 -3.717 5.304 -2.808 1.00 64.42 C ATOM 309 C CYS A 21 -3.694 6.814 -3.009 1.00 40.01 C ATOM 310 O CYS A 21 -4.454 7.359 -3.810 1.00 62.45 O ATOM 311 CB CYS A 21 -2.815 4.612 -3.833 1.00 45.44 C ATOM 312 SG CYS A 21 -3.239 4.949 -5.569 1.00 71.30 S ATOM 0 H CYS A 21 -5.345 4.417 -3.789 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.332 5.094 -1.810 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.785 4.922 -3.658 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.857 3.536 -3.665 1.00 45.44 H new ATOM 317 N SER A 22 -2.817 7.482 -2.266 1.00 65.32 N ATOM 318 CA SER A 22 -2.689 8.933 -2.345 1.00 10.12 C ATOM 319 C SER A 22 -1.224 9.352 -2.443 1.00 65.14 C ATOM 320 O SER A 22 -0.324 8.562 -2.159 1.00 32.50 O ATOM 321 CB SER A 22 -3.340 9.588 -1.126 1.00 25.22 C ATOM 322 OG SER A 22 -4.693 9.921 -1.386 1.00 65.11 O ATOM 0 H SER A 22 -2.183 7.040 -1.601 1.00 65.32 H new ATOM 0 HA SER A 22 -3.200 9.268 -3.247 1.00 10.12 H new ATOM 0 HB2 SER A 22 -3.287 8.911 -0.274 1.00 25.22 H new ATOM 0 HB3 SER A 22 -2.787 10.487 -0.854 1.00 25.22 H new ATOM 0 HG SER A 22 -5.086 10.337 -0.590 1.00 65.11 H new ATOM 328 N PRO A 23 -0.966 10.610 -2.846 1.00 12.03 N ATOM 329 CA PRO A 23 0.391 11.143 -2.988 1.00 21.13 C ATOM 330 C PRO A 23 1.276 10.834 -1.784 1.00 45.21 C ATOM 331 O PRO A 23 0.783 10.567 -0.687 1.00 51.53 O ATOM 332 CB PRO A 23 0.182 12.661 -3.126 1.00 35.35 C ATOM 333 CG PRO A 23 -1.270 12.901 -2.863 1.00 55.13 C ATOM 334 CD PRO A 23 -1.972 11.618 -3.197 1.00 54.30 C ATOM 0 HA PRO A 23 0.906 10.694 -3.838 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.803 13.207 -2.416 1.00 35.35 H new ATOM 0 HB3 PRO A 23 0.460 13.005 -4.122 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.437 13.177 -1.822 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -1.646 13.721 -3.474 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.889 11.495 -2.621 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.248 11.568 -4.250 1.00 54.30 H new ATOM 342 N CYS A 24 2.585 10.871 -2.004 1.00 64.21 N ATOM 343 CA CYS A 24 3.552 10.596 -0.948 1.00 41.12 C ATOM 344 C CYS A 24 4.298 11.867 -0.553 1.00 42.30 C ATOM 345 O CYS A 24 4.989 12.472 -1.372 1.00 75.22 O ATOM 346 CB CYS A 24 4.547 9.532 -1.411 1.00 22.43 C ATOM 347 SG CYS A 24 3.786 7.927 -1.811 1.00 62.54 S ATOM 0 H CYS A 24 3.003 11.090 -2.909 1.00 64.21 H new ATOM 0 HA CYS A 24 3.011 10.227 -0.077 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.074 9.901 -2.291 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.293 9.384 -0.631 1.00 22.43 H new ATOM 352 N SER A 25 4.153 12.266 0.707 1.00 62.44 N ATOM 353 CA SER A 25 4.813 13.466 1.211 1.00 2.22 C ATOM 354 C SER A 25 6.326 13.375 1.026 1.00 70.25 C ATOM 355 O SER A 25 6.826 12.470 0.358 1.00 14.45 O ATOM 356 CB SER A 25 4.480 13.674 2.689 1.00 74.44 C ATOM 357 OG SER A 25 3.084 13.582 2.915 1.00 60.02 O ATOM 0 H SER A 25 3.584 11.776 1.398 1.00 62.44 H new ATOM 0 HA SER A 25 4.446 14.319 0.639 1.00 2.22 H new ATOM 0 HB2 SER A 25 4.999 12.928 3.290 1.00 74.44 H new ATOM 0 HB3 SER A 25 4.840 14.651 3.012 1.00 74.44 H new ATOM 0 HG SER A 25 2.897 13.717 3.868 1.00 60.02 H new ATOM 363 N ASN A 26 7.048 14.319 1.623 1.00 2.45 N ATOM 364 CA ASN A 26 8.502 14.345 1.524 1.00 61.34 C ATOM 365 C ASN A 26 9.108 13.053 2.063 1.00 52.52 C ATOM 366 O ASN A 26 9.850 12.365 1.363 1.00 3.14 O ATOM 367 CB ASN A 26 9.065 15.545 2.290 1.00 2.43 C ATOM 368 CG ASN A 26 9.201 16.776 1.417 1.00 24.53 C ATOM 369 OD1 ASN A 26 10.307 17.179 1.058 1.00 4.30 O ATOM 370 ND2 ASN A 26 8.071 17.384 1.071 1.00 71.53 N ATOM 0 H ASN A 26 6.649 15.075 2.180 1.00 2.45 H new ATOM 0 HA ASN A 26 8.768 14.438 0.471 1.00 61.34 H new ATOM 0 HB2 ASN A 26 8.414 15.772 3.134 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.040 15.285 2.701 1.00 2.43 H new ATOM 0 HD21 ASN A 26 8.100 18.219 0.486 1.00 71.53 H new ATOM 0 HD22 ASN A 26 7.175 17.016 1.391 1.00 71.53 H new ATOM 377 N PHE A 27 8.784 12.730 3.311 1.00 41.14 N ATOM 378 CA PHE A 27 9.294 11.520 3.944 1.00 41.32 C ATOM 379 C PHE A 27 8.521 10.292 3.471 1.00 71.23 C ATOM 380 O PHE A 27 9.048 9.179 3.463 1.00 42.14 O ATOM 381 CB PHE A 27 9.204 11.639 5.466 1.00 24.41 C ATOM 382 CG PHE A 27 10.454 12.180 6.101 1.00 14.35 C ATOM 383 CD1 PHE A 27 11.648 11.485 6.010 1.00 64.20 C ATOM 384 CD2 PHE A 27 10.433 13.384 6.787 1.00 4.42 C ATOM 385 CE1 PHE A 27 12.800 11.979 6.593 1.00 5.30 C ATOM 386 CE2 PHE A 27 11.580 13.883 7.372 1.00 72.30 C ATOM 387 CZ PHE A 27 12.765 13.180 7.275 1.00 64.12 C ATOM 0 H PHE A 27 8.171 13.290 3.904 1.00 41.14 H new ATOM 0 HA PHE A 27 10.339 11.402 3.657 1.00 41.32 H new ATOM 0 HB2 PHE A 27 8.366 12.287 5.723 1.00 24.41 H new ATOM 0 HB3 PHE A 27 8.988 10.657 5.887 1.00 24.41 H new ATOM 0 HD1 PHE A 27 11.680 10.546 5.477 1.00 64.20 H new ATOM 0 HD2 PHE A 27 9.509 13.938 6.865 1.00 4.42 H new ATOM 0 HE1 PHE A 27 13.725 11.427 6.516 1.00 5.30 H new ATOM 0 HE2 PHE A 27 11.551 14.822 7.905 1.00 72.30 H new ATOM 0 HZ PHE A 27 13.663 13.569 7.732 1.00 64.12 H new ATOM 397 N ARG A 28 7.268 10.502 3.079 1.00 22.22 N ATOM 398 CA ARG A 28 6.420 9.414 2.606 1.00 53.32 C ATOM 399 C ARG A 28 7.045 8.718 1.400 1.00 23.30 C ATOM 400 O ARG A 28 7.228 7.501 1.400 1.00 30.43 O ATOM 401 CB ARG A 28 5.032 9.944 2.242 1.00 15.32 C ATOM 402 CG ARG A 28 3.899 9.016 2.648 1.00 53.34 C ATOM 403 CD ARG A 28 4.072 7.629 2.049 1.00 33.12 C ATOM 404 NE ARG A 28 3.239 6.635 2.722 1.00 10.41 N ATOM 405 CZ ARG A 28 3.550 6.075 3.889 1.00 5.44 C ATOM 406 NH1 ARG A 28 4.670 6.409 4.517 1.00 3.24 N ATOM 407 NH2 ARG A 28 2.735 5.180 4.432 1.00 51.31 N ATOM 0 H ARG A 28 6.817 11.417 3.080 1.00 22.22 H new ATOM 0 HA ARG A 28 6.324 8.686 3.411 1.00 53.32 H new ATOM 0 HB2 ARG A 28 4.886 10.913 2.720 1.00 15.32 H new ATOM 0 HB3 ARG A 28 4.987 10.109 1.166 1.00 15.32 H new ATOM 0 HG2 ARG A 28 3.860 8.942 3.735 1.00 53.34 H new ATOM 0 HG3 ARG A 28 2.948 9.438 2.323 1.00 53.34 H new ATOM 0 HD2 ARG A 28 3.818 7.657 0.989 1.00 33.12 H new ATOM 0 HD3 ARG A 28 5.118 7.332 2.118 1.00 33.12 H new ATOM 0 HE ARG A 28 2.368 6.354 2.271 1.00 10.41 H new ATOM 0 HH11 ARG A 28 5.299 7.099 4.106 1.00 3.24 H new ATOM 0 HH12 ARG A 28 4.902 5.976 5.411 1.00 3.24 H new ATOM 0 HH21 ARG A 28 1.871 4.922 3.955 1.00 51.31 H new ATOM 0 HH22 ARG A 28 2.972 4.750 5.326 1.00 51.31 H new ATOM 421 N ALA A 29 7.366 9.496 0.372 1.00 64.15 N ATOM 422 CA ALA A 29 7.965 8.953 -0.842 1.00 43.54 C ATOM 423 C ALA A 29 9.451 8.670 -0.647 1.00 41.43 C ATOM 424 O ALA A 29 9.990 7.718 -1.211 1.00 0.32 O ATOM 425 CB ALA A 29 7.758 9.911 -2.005 1.00 22.10 C ATOM 0 H ALA A 29 7.221 10.506 0.355 1.00 64.15 H new ATOM 0 HA ALA A 29 7.470 8.008 -1.068 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.210 9.494 -2.905 1.00 22.10 H new ATOM 0 HB2 ALA A 29 6.691 10.058 -2.170 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.225 10.869 -1.775 1.00 22.10 H new ATOM 431 N LYS A 30 10.108 9.501 0.155 1.00 63.32 N ATOM 432 CA LYS A 30 11.533 9.341 0.421 1.00 21.21 C ATOM 433 C LYS A 30 11.828 7.972 1.028 1.00 71.31 C ATOM 434 O LYS A 30 12.924 7.434 0.867 1.00 20.25 O ATOM 435 CB LYS A 30 12.025 10.443 1.360 1.00 54.31 C ATOM 436 CG LYS A 30 12.490 11.696 0.636 1.00 43.22 C ATOM 437 CD LYS A 30 13.743 11.433 -0.183 1.00 73.04 C ATOM 438 CE LYS A 30 13.716 12.188 -1.502 1.00 54.22 C ATOM 439 NZ LYS A 30 13.594 13.658 -1.297 1.00 13.54 N ATOM 0 H LYS A 30 9.676 10.292 0.632 1.00 63.32 H new ATOM 0 HA LYS A 30 12.062 9.417 -0.529 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.222 10.708 2.048 1.00 54.31 H new ATOM 0 HB3 LYS A 30 12.847 10.056 1.963 1.00 54.31 H new ATOM 0 HG2 LYS A 30 11.696 12.056 -0.018 1.00 43.22 H new ATOM 0 HG3 LYS A 30 12.687 12.485 1.362 1.00 43.22 H new ATOM 0 HD2 LYS A 30 14.622 11.730 0.389 1.00 73.04 H new ATOM 0 HD3 LYS A 30 13.835 10.364 -0.376 1.00 73.04 H new ATOM 0 HE2 LYS A 30 14.626 11.974 -2.062 1.00 54.22 H new ATOM 0 HE3 LYS A 30 12.880 11.835 -2.106 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 13.715 14.147 -2.207 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 12.655 13.878 -0.908 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 14.327 13.978 -0.632 1.00 13.54 H new ATOM 453 N THR A 31 10.846 7.413 1.729 1.00 61.53 N ATOM 454 CA THR A 31 11.005 6.108 2.361 1.00 13.24 C ATOM 455 C THR A 31 10.191 5.043 1.633 1.00 42.45 C ATOM 456 O THR A 31 10.676 3.939 1.385 1.00 34.10 O ATOM 457 CB THR A 31 10.583 6.174 3.829 1.00 11.02 C ATOM 458 OG1 THR A 31 9.258 6.662 3.948 1.00 32.44 O ATOM 459 CG2 THR A 31 11.476 7.061 4.670 1.00 22.32 C ATOM 0 H THR A 31 9.933 7.843 1.873 1.00 61.53 H new ATOM 0 HA THR A 31 12.058 5.833 2.304 1.00 13.24 H new ATOM 0 HB THR A 31 10.663 5.152 4.198 1.00 11.02 H new ATOM 0 HG1 THR A 31 9.274 7.640 4.008 1.00 32.44 H new ATOM 0 HG21 THR A 31 11.120 7.063 5.700 1.00 22.32 H new ATOM 0 HG22 THR A 31 12.498 6.682 4.639 1.00 22.32 H new ATOM 0 HG23 THR A 31 11.454 8.077 4.277 1.00 22.32 H new ATOM 467 N THR A 32 8.951 5.380 1.297 1.00 45.15 N ATOM 468 CA THR A 32 8.069 4.450 0.601 1.00 43.11 C ATOM 469 C THR A 32 8.472 4.306 -0.867 1.00 2.54 C ATOM 470 O THR A 32 8.376 5.259 -1.639 1.00 63.31 O ATOM 471 CB THR A 32 6.618 4.925 0.694 1.00 61.10 C ATOM 472 OG1 THR A 32 6.273 5.223 2.035 1.00 32.05 O ATOM 473 CG2 THR A 32 5.620 3.910 0.178 1.00 2.45 C ATOM 0 H THR A 32 8.534 6.289 1.495 1.00 45.15 H new ATOM 0 HA THR A 32 8.161 3.476 1.082 1.00 43.11 H new ATOM 0 HB THR A 32 6.565 5.814 0.065 1.00 61.10 H new ATOM 0 HG1 THR A 32 6.706 6.060 2.306 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.611 4.311 0.273 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.828 3.696 -0.870 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.702 2.991 0.759 1.00 2.45 H new ATOM 481 N PRO A 33 8.928 3.106 -1.276 1.00 11.43 N ATOM 482 CA PRO A 33 9.340 2.851 -2.659 1.00 45.13 C ATOM 483 C PRO A 33 8.155 2.700 -3.610 1.00 31.43 C ATOM 484 O PRO A 33 8.334 2.529 -4.815 1.00 12.40 O ATOM 485 CB PRO A 33 10.108 1.535 -2.556 1.00 10.30 C ATOM 486 CG PRO A 33 9.491 0.833 -1.398 1.00 12.03 C ATOM 487 CD PRO A 33 9.076 1.907 -0.428 1.00 41.42 C ATOM 0 HA PRO A 33 9.922 3.677 -3.067 1.00 45.13 H new ATOM 0 HB2 PRO A 33 10.016 0.949 -3.470 1.00 10.30 H new ATOM 0 HB3 PRO A 33 11.172 1.708 -2.394 1.00 10.30 H new ATOM 0 HG2 PRO A 33 8.632 0.241 -1.714 1.00 12.03 H new ATOM 0 HG3 PRO A 33 10.200 0.145 -0.937 1.00 12.03 H new ATOM 0 HD2 PRO A 33 8.142 1.654 0.074 1.00 41.42 H new ATOM 0 HD3 PRO A 33 9.826 2.056 0.349 1.00 41.42 H new ATOM 495 N GLU A 34 6.942 2.767 -3.063 1.00 11.32 N ATOM 496 CA GLU A 34 5.733 2.638 -3.868 1.00 53.25 C ATOM 497 C GLU A 34 5.223 4.007 -4.314 1.00 10.23 C ATOM 498 O GLU A 34 4.022 4.202 -4.503 1.00 54.24 O ATOM 499 CB GLU A 34 4.649 1.903 -3.076 1.00 63.21 C ATOM 500 CG GLU A 34 4.389 0.489 -3.571 1.00 20.42 C ATOM 501 CD GLU A 34 5.194 -0.551 -2.816 1.00 61.21 C ATOM 502 OE1 GLU A 34 6.212 -0.177 -2.195 1.00 71.10 O ATOM 503 OE2 GLU A 34 4.806 -1.737 -2.844 1.00 20.23 O ATOM 0 H GLU A 34 6.773 2.910 -2.067 1.00 11.32 H new ATOM 0 HA GLU A 34 5.977 2.060 -4.759 1.00 53.25 H new ATOM 0 HB2 GLU A 34 4.941 1.864 -2.026 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.722 2.474 -3.128 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.327 0.263 -3.472 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.630 0.430 -4.632 1.00 20.42 H new ATOM 510 N CYS A 35 6.144 4.952 -4.481 1.00 34.03 N ATOM 511 CA CYS A 35 5.791 6.301 -4.907 1.00 51.31 C ATOM 512 C CYS A 35 6.610 6.724 -6.127 1.00 2.43 C ATOM 513 O CYS A 35 6.643 7.901 -6.486 1.00 20.32 O ATOM 514 CB CYS A 35 6.017 7.290 -3.763 1.00 24.41 C ATOM 515 SG CYS A 35 5.380 6.719 -2.154 1.00 51.41 S ATOM 0 H CYS A 35 7.142 4.807 -4.327 1.00 34.03 H new ATOM 0 HA CYS A 35 4.737 6.303 -5.183 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.085 7.485 -3.671 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.540 8.237 -4.016 1.00 24.41 H new ATOM 520 N GLY A 36 7.276 5.758 -6.756 1.00 63.22 N ATOM 521 CA GLY A 36 8.090 6.053 -7.921 1.00 52.33 C ATOM 522 C GLY A 36 7.324 5.977 -9.232 1.00 55.01 C ATOM 523 O GLY A 36 7.486 6.843 -10.092 1.00 64.32 O ATOM 0 H GLY A 36 7.266 4.776 -6.479 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.514 7.052 -7.815 1.00 52.33 H new ATOM 0 HA3 GLY A 36 8.926 5.354 -7.957 1.00 52.33 H new ATOM 527 N PRO A 37 6.486 4.943 -9.429 1.00 73.14 N ATOM 528 CA PRO A 37 5.720 4.778 -10.663 1.00 23.15 C ATOM 529 C PRO A 37 4.452 5.626 -10.695 1.00 63.30 C ATOM 530 O PRO A 37 4.196 6.336 -11.668 1.00 0.41 O ATOM 531 CB PRO A 37 5.374 3.291 -10.656 1.00 62.32 C ATOM 532 CG PRO A 37 5.303 2.919 -9.212 1.00 11.42 C ATOM 533 CD PRO A 37 6.233 3.849 -8.472 1.00 1.33 C ATOM 0 HA PRO A 37 6.284 5.101 -11.538 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.425 3.104 -11.159 1.00 62.32 H new ATOM 0 HB3 PRO A 37 6.132 2.707 -11.178 1.00 62.32 H new ATOM 0 HG2 PRO A 37 4.284 3.015 -8.838 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.599 1.880 -9.066 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.778 4.220 -7.554 1.00 1.33 H new ATOM 0 HD3 PRO A 37 7.157 3.346 -8.189 1.00 1.33 H new ATOM 541 N THR A 38 3.659 5.547 -9.633 1.00 72.51 N ATOM 542 CA THR A 38 2.416 6.308 -9.551 1.00 5.33 C ATOM 543 C THR A 38 2.550 7.473 -8.581 1.00 31.43 C ATOM 544 O THR A 38 1.915 8.514 -8.753 1.00 73.30 O ATOM 545 CB THR A 38 1.262 5.405 -9.100 1.00 71.42 C ATOM 546 OG1 THR A 38 0.173 6.180 -8.628 1.00 73.30 O ATOM 547 CG2 THR A 38 1.647 4.441 -7.998 1.00 44.04 C ATOM 0 H THR A 38 3.853 4.965 -8.818 1.00 72.51 H new ATOM 0 HA THR A 38 2.204 6.700 -10.546 1.00 5.33 H new ATOM 0 HB THR A 38 0.987 4.830 -9.984 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.644 5.639 -8.643 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.783 3.833 -7.728 1.00 44.04 H new ATOM 0 HG22 THR A 38 2.452 3.793 -8.346 1.00 44.04 H new ATOM 0 HG23 THR A 38 1.983 5.001 -7.126 1.00 44.04 H new ATOM 555 N GLY A 39 3.357 7.282 -7.543 1.00 33.13 N ATOM 556 CA GLY A 39 3.530 8.317 -6.545 1.00 62.14 C ATOM 557 C GLY A 39 2.403 8.307 -5.527 1.00 14.14 C ATOM 558 O GLY A 39 2.404 9.088 -4.575 1.00 32.31 O ATOM 0 H GLY A 39 3.893 6.430 -7.376 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.483 8.176 -6.035 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.571 9.291 -7.033 1.00 62.14 H new ATOM 562 N TYR A 40 1.439 7.411 -5.735 1.00 12.43 N ATOM 563 CA TYR A 40 0.295 7.277 -4.847 1.00 72.12 C ATOM 564 C TYR A 40 0.356 5.935 -4.120 1.00 52.23 C ATOM 565 O TYR A 40 0.568 4.897 -4.747 1.00 63.24 O ATOM 566 CB TYR A 40 -1.005 7.372 -5.649 1.00 3.43 C ATOM 567 CG TYR A 40 -1.321 8.764 -6.156 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.379 9.504 -6.861 1.00 11.45 C ATOM 569 CD2 TYR A 40 -2.569 9.333 -5.935 1.00 71.14 C ATOM 570 CE1 TYR A 40 -0.670 10.771 -7.327 1.00 41.14 C ATOM 571 CE2 TYR A 40 -2.868 10.600 -6.399 1.00 4.45 C ATOM 572 CZ TYR A 40 -1.915 11.314 -7.094 1.00 61.44 C ATOM 573 OH TYR A 40 -2.210 12.576 -7.558 1.00 3.50 O ATOM 0 H TYR A 40 1.433 6.762 -6.522 1.00 12.43 H new ATOM 0 HA TYR A 40 0.321 8.083 -4.114 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -0.945 6.693 -6.499 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.830 7.029 -5.025 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.597 9.081 -7.048 1.00 11.45 H new ATOM 0 HD2 TYR A 40 -3.318 8.776 -5.392 1.00 71.14 H new ATOM 0 HE1 TYR A 40 0.074 11.333 -7.871 1.00 41.14 H new ATOM 0 HE2 TYR A 40 -3.843 11.028 -6.218 1.00 4.45 H new ATOM 0 HH TYR A 40 -3.129 12.809 -7.310 1.00 3.50 H new ATOM 583 N VAL A 41 0.177 5.953 -2.803 1.00 42.43 N ATOM 584 CA VAL A 41 0.225 4.722 -2.022 1.00 62.13 C ATOM 585 C VAL A 41 -1.090 4.455 -1.291 1.00 74.32 C ATOM 586 O VAL A 41 -1.604 5.316 -0.576 1.00 3.13 O ATOM 587 CB VAL A 41 1.373 4.745 -0.998 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.708 4.936 -1.699 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.148 5.834 0.042 1.00 64.44 C ATOM 0 H VAL A 41 -0.001 6.797 -2.259 1.00 42.43 H new ATOM 0 HA VAL A 41 0.398 3.918 -2.737 1.00 62.13 H new ATOM 0 HB VAL A 41 1.391 3.785 -0.482 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.509 4.950 -0.959 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.873 4.115 -2.397 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.701 5.880 -2.244 1.00 2.21 H new ATOM 0 HG21 VAL A 41 1.972 5.832 0.756 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.099 6.804 -0.452 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.212 5.647 0.568 1.00 64.44 H new ATOM 599 N GLU A 42 -1.621 3.250 -1.479 1.00 61.52 N ATOM 600 CA GLU A 42 -2.875 2.839 -0.851 1.00 3.23 C ATOM 601 C GLU A 42 -2.621 1.957 0.367 1.00 23.24 C ATOM 602 O GLU A 42 -1.487 1.559 0.635 1.00 50.54 O ATOM 603 CB GLU A 42 -3.742 2.078 -1.858 1.00 62.53 C ATOM 604 CG GLU A 42 -2.964 1.062 -2.674 1.00 13.02 C ATOM 605 CD GLU A 42 -3.691 -0.262 -2.808 1.00 72.20 C ATOM 606 OE1 GLU A 42 -4.915 -0.296 -2.563 1.00 31.14 O ATOM 607 OE2 GLU A 42 -3.035 -1.266 -3.159 1.00 2.41 O ATOM 0 H GLU A 42 -1.197 2.533 -2.068 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.395 3.739 -0.524 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.543 1.568 -1.324 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.213 2.792 -2.534 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.773 1.469 -3.667 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -1.994 0.893 -2.207 1.00 13.02 H new ATOM 614 N LYS A 43 -3.692 1.646 1.092 1.00 11.22 N ATOM 615 CA LYS A 43 -3.601 0.802 2.277 1.00 62.41 C ATOM 616 C LYS A 43 -4.436 -0.464 2.097 1.00 53.12 C ATOM 617 O LYS A 43 -5.645 -0.461 2.335 1.00 1.11 O ATOM 618 CB LYS A 43 -4.066 1.568 3.516 1.00 42.13 C ATOM 619 CG LYS A 43 -3.121 1.442 4.699 1.00 13.50 C ATOM 620 CD LYS A 43 -3.099 2.712 5.535 1.00 11.04 C ATOM 621 CE LYS A 43 -4.013 2.600 6.744 1.00 11.11 C ATOM 622 NZ LYS A 43 -3.478 3.346 7.916 1.00 54.40 N ATOM 0 H LYS A 43 -4.636 1.968 0.877 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.558 0.515 2.415 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.177 2.622 3.261 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -5.051 1.205 3.809 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.426 0.601 5.322 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.115 1.224 4.340 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -2.080 2.913 5.866 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -3.408 3.558 4.921 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -5.001 2.984 6.489 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -4.138 1.550 7.008 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -4.130 3.244 8.719 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -2.547 2.963 8.176 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -3.383 4.353 7.673 1.00 54.40 H new ATOM 636 N ILE A 44 -3.785 -1.539 1.669 1.00 32.43 N ATOM 637 CA ILE A 44 -4.467 -2.810 1.450 1.00 61.52 C ATOM 638 C ILE A 44 -4.221 -3.780 2.603 1.00 63.40 C ATOM 639 O ILE A 44 -3.082 -3.997 3.013 1.00 33.33 O ATOM 640 CB ILE A 44 -4.009 -3.469 0.133 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.483 -3.445 0.026 1.00 72.31 C ATOM 642 CG2 ILE A 44 -4.640 -2.766 -1.059 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.894 -4.741 -0.488 1.00 31.45 C ATOM 0 H ILE A 44 -2.785 -1.557 1.466 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.533 -2.590 1.391 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.337 -4.508 0.133 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -2.186 -2.632 -0.636 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -2.061 -3.227 1.007 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -4.307 -3.243 -1.981 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.726 -2.833 -0.988 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -4.340 -1.718 -1.064 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.809 -4.653 -0.538 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.161 -5.555 0.186 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.287 -4.950 -1.483 1.00 31.45 H new ATOM 655 N THR A 45 -5.301 -4.362 3.119 1.00 55.41 N ATOM 656 CA THR A 45 -5.209 -5.312 4.223 1.00 51.25 C ATOM 657 C THR A 45 -5.270 -6.747 3.710 1.00 40.22 C ATOM 658 O THR A 45 -6.056 -7.063 2.818 1.00 1.12 O ATOM 659 CB THR A 45 -6.338 -5.069 5.225 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.655 -3.690 5.299 1.00 3.01 O ATOM 661 CG2 THR A 45 -6.008 -5.540 6.624 1.00 42.42 C ATOM 0 H THR A 45 -6.251 -4.192 2.789 1.00 55.41 H new ATOM 0 HA THR A 45 -4.251 -5.163 4.721 1.00 51.25 H new ATOM 0 HB THR A 45 -7.183 -5.649 4.854 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.381 -3.555 5.944 1.00 3.01 H new ATOM 0 HG21 THR A 45 -6.851 -5.338 7.284 1.00 42.42 H new ATOM 0 HG22 THR A 45 -5.807 -6.611 6.609 1.00 42.42 H new ATOM 0 HG23 THR A 45 -5.127 -5.011 6.988 1.00 42.42 H new ATOM 669 N CYS A 46 -4.434 -7.612 4.278 1.00 64.32 N ATOM 670 CA CYS A 46 -4.398 -9.012 3.870 1.00 13.53 C ATOM 671 C CYS A 46 -5.329 -9.860 4.726 1.00 55.44 C ATOM 672 O CYS A 46 -5.163 -9.948 5.941 1.00 70.35 O ATOM 673 CB CYS A 46 -2.971 -9.562 3.955 1.00 22.14 C ATOM 674 SG CYS A 46 -1.845 -8.878 2.694 1.00 51.55 S ATOM 0 H CYS A 46 -3.776 -7.369 5.018 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.739 -9.062 2.836 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.567 -9.348 4.944 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -3.002 -10.647 3.851 1.00 22.14 H new ATOM 679 N SER A 47 -6.302 -10.495 4.079 1.00 45.25 N ATOM 680 CA SER A 47 -7.255 -11.350 4.776 1.00 42.35 C ATOM 681 C SER A 47 -6.522 -12.338 5.677 1.00 14.03 C ATOM 682 O SER A 47 -7.043 -12.762 6.708 1.00 21.44 O ATOM 683 CB SER A 47 -8.122 -12.106 3.768 1.00 63.32 C ATOM 684 OG SER A 47 -8.904 -13.100 4.409 1.00 14.35 O ATOM 0 H SER A 47 -6.451 -10.433 3.072 1.00 45.25 H new ATOM 0 HA SER A 47 -7.897 -10.722 5.394 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.775 -11.405 3.248 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.487 -12.570 3.013 1.00 63.32 H new ATOM 0 HG SER A 47 -9.450 -13.567 3.742 1.00 14.35 H new ATOM 690 N SER A 48 -5.303 -12.687 5.280 1.00 3.45 N ATOM 691 CA SER A 48 -4.485 -13.609 6.049 1.00 4.33 C ATOM 692 C SER A 48 -3.699 -12.856 7.114 1.00 11.24 C ATOM 693 O SER A 48 -2.693 -12.210 6.821 1.00 45.14 O ATOM 694 CB SER A 48 -3.532 -14.374 5.128 1.00 32.31 C ATOM 695 OG SER A 48 -3.861 -15.752 5.086 1.00 44.11 O ATOM 0 H SER A 48 -4.861 -12.343 4.427 1.00 3.45 H new ATOM 0 HA SER A 48 -5.142 -14.326 6.541 1.00 4.33 H new ATOM 0 HB2 SER A 48 -3.578 -13.955 4.123 1.00 32.31 H new ATOM 0 HB3 SER A 48 -2.507 -14.252 5.478 1.00 32.31 H new ATOM 0 HG SER A 48 -3.239 -16.219 4.490 1.00 44.11 H new ATOM 701 N SER A 49 -4.184 -12.940 8.348 1.00 21.11 N ATOM 702 CA SER A 49 -3.562 -12.274 9.495 1.00 51.02 C ATOM 703 C SER A 49 -3.929 -10.794 9.542 1.00 25.33 C ATOM 704 O SER A 49 -3.362 -10.037 10.330 1.00 51.41 O ATOM 705 CB SER A 49 -2.033 -12.428 9.472 1.00 14.34 C ATOM 706 OG SER A 49 -1.602 -13.364 10.444 1.00 42.14 O ATOM 0 H SER A 49 -5.021 -13.472 8.585 1.00 21.11 H new ATOM 0 HA SER A 49 -3.947 -12.759 10.392 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.712 -12.752 8.482 1.00 14.34 H new ATOM 0 HB3 SER A 49 -1.564 -11.462 9.659 1.00 14.34 H new ATOM 0 HG SER A 49 -0.626 -13.446 10.409 1.00 42.14 H new ATOM 712 N LYS A 50 -4.877 -10.382 8.696 1.00 72.14 N ATOM 713 CA LYS A 50 -5.307 -8.987 8.647 1.00 20.52 C ATOM 714 C LYS A 50 -4.102 -8.056 8.730 1.00 2.24 C ATOM 715 O LYS A 50 -3.849 -7.439 9.765 1.00 33.43 O ATOM 716 CB LYS A 50 -6.283 -8.692 9.789 1.00 22.21 C ATOM 717 CG LYS A 50 -7.740 -8.686 9.357 1.00 61.25 C ATOM 718 CD LYS A 50 -8.106 -7.391 8.648 1.00 54.41 C ATOM 719 CE LYS A 50 -8.917 -6.472 9.549 1.00 54.43 C ATOM 720 NZ LYS A 50 -8.699 -5.036 9.218 1.00 32.11 N ATOM 0 H LYS A 50 -5.359 -10.995 8.038 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.815 -8.814 7.698 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -6.148 -9.437 10.573 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -6.038 -7.723 10.224 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -7.927 -9.531 8.694 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -8.380 -8.818 10.230 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -7.197 -6.880 8.329 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -8.678 -7.617 7.748 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -9.976 -6.710 9.452 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -8.644 -6.650 10.589 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -9.269 -4.443 9.854 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -7.693 -4.802 9.335 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -8.983 -4.860 8.233 1.00 32.11 H new ATOM 734 N ARG A 51 -3.353 -7.978 7.638 1.00 1.11 N ATOM 735 CA ARG A 51 -2.164 -7.142 7.591 1.00 14.13 C ATOM 736 C ARG A 51 -2.295 -6.054 6.532 1.00 53.14 C ATOM 737 O ARG A 51 -2.461 -6.339 5.346 1.00 22.30 O ATOM 738 CB ARG A 51 -0.931 -8.006 7.321 1.00 42.52 C ATOM 739 CG ARG A 51 0.119 -7.928 8.417 1.00 52.54 C ATOM 740 CD ARG A 51 1.371 -8.706 8.044 1.00 73.22 C ATOM 741 NE ARG A 51 2.476 -8.438 8.961 1.00 64.03 N ATOM 742 CZ ARG A 51 3.124 -7.277 9.022 1.00 42.13 C ATOM 743 NH1 ARG A 51 2.783 -6.276 8.221 1.00 21.42 N ATOM 744 NH2 ARG A 51 4.117 -7.118 9.887 1.00 50.42 N ATOM 0 H ARG A 51 -3.549 -8.484 6.774 1.00 1.11 H new ATOM 0 HA ARG A 51 -2.052 -6.651 8.558 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -1.244 -9.043 7.202 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.482 -7.698 6.377 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.378 -6.885 8.601 1.00 52.54 H new ATOM 0 HG3 ARG A 51 -0.293 -8.322 9.346 1.00 52.54 H new ATOM 0 HD2 ARG A 51 1.149 -9.773 8.046 1.00 73.22 H new ATOM 0 HD3 ARG A 51 1.671 -8.445 7.029 1.00 73.22 H new ATOM 0 HE ARG A 51 2.768 -9.185 9.592 1.00 64.03 H new ATOM 0 HH11 ARG A 51 2.021 -6.394 7.554 1.00 21.42 H new ATOM 0 HH12 ARG A 51 3.283 -5.389 8.272 1.00 21.42 H new ATOM 0 HH21 ARG A 51 4.383 -7.885 10.504 1.00 50.42 H new ATOM 0 HH22 ARG A 51 4.614 -6.229 9.935 1.00 50.42 H new ATOM 758 N ASN A 52 -2.216 -4.806 6.975 1.00 34.42 N ATOM 759 CA ASN A 52 -2.324 -3.664 6.073 1.00 23.12 C ATOM 760 C ASN A 52 -0.952 -3.245 5.559 1.00 31.12 C ATOM 761 O ASN A 52 -0.115 -2.756 6.316 1.00 2.31 O ATOM 762 CB ASN A 52 -3.008 -2.484 6.771 1.00 20.24 C ATOM 763 CG ASN A 52 -2.528 -2.286 8.195 1.00 4.31 C ATOM 764 OD1 ASN A 52 -3.232 -2.610 9.151 1.00 5.34 O ATOM 765 ND2 ASN A 52 -1.324 -1.749 8.343 1.00 3.21 N ATOM 0 H ASN A 52 -2.077 -4.557 7.954 1.00 34.42 H new ATOM 0 HA ASN A 52 -2.934 -3.967 5.222 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -2.824 -1.574 6.200 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -4.086 -2.645 6.775 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -0.948 -1.590 9.278 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -0.774 -1.495 7.522 1.00 3.21 H new ATOM 772 N GLU A 53 -0.730 -3.444 4.265 1.00 41.33 N ATOM 773 CA GLU A 53 0.538 -3.090 3.644 1.00 4.05 C ATOM 774 C GLU A 53 0.422 -1.777 2.879 1.00 61.35 C ATOM 775 O GLU A 53 -0.679 -1.315 2.580 1.00 75.32 O ATOM 776 CB GLU A 53 0.994 -4.206 2.702 1.00 12.24 C ATOM 777 CG GLU A 53 2.081 -5.092 3.288 1.00 2.20 C ATOM 778 CD GLU A 53 3.278 -4.301 3.778 1.00 62.15 C ATOM 779 OE1 GLU A 53 4.180 -4.022 2.961 1.00 30.34 O ATOM 780 OE2 GLU A 53 3.313 -3.961 4.979 1.00 35.21 O ATOM 0 H GLU A 53 -1.414 -3.849 3.626 1.00 41.33 H new ATOM 0 HA GLU A 53 1.279 -2.963 4.433 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.135 -4.824 2.442 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.359 -3.762 1.776 1.00 12.24 H new ATOM 0 HG2 GLU A 53 1.668 -5.668 4.116 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.407 -5.807 2.533 1.00 2.20 H new ATOM 787 N PHE A 54 1.567 -1.185 2.562 1.00 62.12 N ATOM 788 CA PHE A 54 1.598 0.073 1.827 1.00 52.31 C ATOM 789 C PHE A 54 1.967 -0.166 0.367 1.00 20.21 C ATOM 790 O PHE A 54 3.143 -0.281 0.023 1.00 71.11 O ATOM 791 CB PHE A 54 2.598 1.039 2.466 1.00 31.23 C ATOM 792 CG PHE A 54 2.087 1.689 3.720 1.00 44.21 C ATOM 793 CD1 PHE A 54 0.937 2.462 3.695 1.00 60.55 C ATOM 794 CD2 PHE A 54 2.756 1.527 4.922 1.00 53.04 C ATOM 795 CE1 PHE A 54 0.465 3.062 4.847 1.00 31.14 C ATOM 796 CE2 PHE A 54 2.288 2.124 6.078 1.00 20.43 C ATOM 797 CZ PHE A 54 1.140 2.892 6.040 1.00 5.43 C ATOM 0 H PHE A 54 2.486 -1.556 2.802 1.00 62.12 H new ATOM 0 HA PHE A 54 0.603 0.516 1.868 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.517 0.499 2.695 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.855 1.814 1.744 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.404 2.597 2.765 1.00 60.55 H new ATOM 0 HD2 PHE A 54 3.654 0.927 4.957 1.00 53.04 H new ATOM 0 HE1 PHE A 54 -0.431 3.664 4.814 1.00 31.14 H new ATOM 0 HE2 PHE A 54 2.819 1.990 7.009 1.00 20.43 H new ATOM 0 HZ PHE A 54 0.771 3.359 6.941 1.00 5.43 H new ATOM 807 N LYS A 55 0.952 -0.245 -0.486 1.00 44.01 N ATOM 808 CA LYS A 55 1.165 -0.476 -1.910 1.00 73.11 C ATOM 809 C LYS A 55 0.893 0.792 -2.710 1.00 63.12 C ATOM 810 O LYS A 55 0.500 1.812 -2.151 1.00 60.32 O ATOM 811 CB LYS A 55 0.265 -1.612 -2.402 1.00 13.23 C ATOM 812 CG LYS A 55 1.012 -2.688 -3.172 1.00 41.25 C ATOM 813 CD LYS A 55 0.303 -4.031 -3.087 1.00 62.10 C ATOM 814 CE LYS A 55 -1.099 -3.958 -3.668 1.00 31.24 C ATOM 815 NZ LYS A 55 -1.087 -3.555 -5.101 1.00 13.13 N ATOM 0 H LYS A 55 -0.027 -0.152 -0.216 1.00 44.01 H new ATOM 0 HA LYS A 55 2.207 -0.760 -2.058 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.232 -2.068 -1.546 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.516 -1.196 -3.039 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.105 -2.391 -4.216 1.00 41.25 H new ATOM 0 HG3 LYS A 55 2.023 -2.784 -2.776 1.00 41.25 H new ATOM 0 HD2 LYS A 55 0.881 -4.784 -3.623 1.00 62.10 H new ATOM 0 HD3 LYS A 55 0.251 -4.351 -2.046 1.00 62.10 H new ATOM 0 HE2 LYS A 55 -1.584 -4.929 -3.568 1.00 31.24 H new ATOM 0 HE3 LYS A 55 -1.692 -3.245 -3.096 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 -2.033 -3.696 -5.509 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -0.823 -2.552 -5.177 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -0.397 -4.135 -5.619 1.00 13.13 H new ATOM 829 N SER A 56 1.106 0.721 -4.020 1.00 61.14 N ATOM 830 CA SER A 56 0.879 1.867 -4.896 1.00 14.20 C ATOM 831 C SER A 56 -0.197 1.547 -5.929 1.00 33.41 C ATOM 832 O SER A 56 -0.214 0.455 -6.497 1.00 61.31 O ATOM 833 CB SER A 56 2.180 2.262 -5.601 1.00 42.24 C ATOM 834 OG SER A 56 2.363 1.521 -6.795 1.00 4.04 O ATOM 0 H SER A 56 1.435 -0.117 -4.499 1.00 61.14 H new ATOM 0 HA SER A 56 0.539 2.704 -4.286 1.00 14.20 H new ATOM 0 HB2 SER A 56 2.163 3.327 -5.830 1.00 42.24 H new ATOM 0 HB3 SER A 56 3.024 2.093 -4.933 1.00 42.24 H new ATOM 0 HG SER A 56 3.200 1.795 -7.225 1.00 4.04 H new ATOM 840 N CYS A 57 -1.094 2.500 -6.171 1.00 64.24 N ATOM 841 CA CYS A 57 -2.165 2.291 -7.143 1.00 63.31 C ATOM 842 C CYS A 57 -2.288 3.482 -8.086 1.00 53.51 C ATOM 843 O CYS A 57 -1.590 4.485 -7.932 1.00 2.13 O ATOM 844 CB CYS A 57 -3.502 2.010 -6.430 1.00 44.32 C ATOM 845 SG CYS A 57 -4.541 3.470 -6.052 1.00 74.43 S ATOM 0 H CYS A 57 -1.102 3.412 -5.715 1.00 64.24 H new ATOM 0 HA CYS A 57 -1.911 1.417 -7.743 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.083 1.327 -7.050 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.289 1.490 -5.496 1.00 44.32 H new ATOM 850 N ARG A 58 -3.177 3.365 -9.063 1.00 31.41 N ATOM 851 CA ARG A 58 -3.388 4.433 -10.029 1.00 62.35 C ATOM 852 C ARG A 58 -4.536 5.333 -9.590 1.00 33.04 C ATOM 853 O ARG A 58 -5.659 4.870 -9.386 1.00 54.43 O ATOM 854 CB ARG A 58 -3.674 3.848 -11.414 1.00 21.10 C ATOM 855 CG ARG A 58 -2.876 2.590 -11.726 1.00 44.23 C ATOM 856 CD ARG A 58 -3.777 1.373 -11.857 1.00 3.11 C ATOM 857 NE ARG A 58 -3.064 0.219 -12.399 1.00 31.04 N ATOM 858 CZ ARG A 58 -2.641 0.134 -13.659 1.00 14.44 C ATOM 859 NH1 ARG A 58 -2.858 1.131 -14.509 1.00 70.32 N ATOM 860 NH2 ARG A 58 -2.000 -0.952 -14.071 1.00 52.21 N ATOM 0 H ARG A 58 -3.763 2.542 -9.207 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.479 5.033 -10.083 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -4.737 3.621 -11.490 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -3.455 4.603 -12.169 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -2.319 2.732 -12.652 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -2.144 2.418 -10.937 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -4.187 1.119 -10.880 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -4.620 1.614 -12.504 1.00 3.11 H new ATOM 0 HE ARG A 58 -2.879 -0.567 -11.776 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -3.351 1.968 -14.198 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -2.531 1.060 -15.473 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -1.831 -1.721 -13.423 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -1.676 -1.018 -15.036 1.00 52.21 H new ATOM 874 N SER A 59 -4.248 6.621 -9.443 1.00 52.53 N ATOM 875 CA SER A 59 -5.258 7.586 -9.024 1.00 74.44 C ATOM 876 C SER A 59 -6.025 8.132 -10.226 1.00 41.43 C ATOM 877 O SER A 59 -7.193 8.503 -10.113 1.00 4.30 O ATOM 878 CB SER A 59 -4.605 8.733 -8.252 1.00 45.24 C ATOM 879 OG SER A 59 -5.231 8.923 -6.995 1.00 1.43 O ATOM 0 H SER A 59 -3.324 7.021 -9.608 1.00 52.53 H new ATOM 0 HA SER A 59 -5.965 7.075 -8.371 1.00 74.44 H new ATOM 0 HB2 SER A 59 -3.546 8.521 -8.106 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.669 9.651 -8.836 1.00 45.24 H new ATOM 0 HG SER A 59 -4.658 9.478 -6.425 1.00 1.43 H new