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 -78:sc= 1.09 USER MOD Set 1.2: A 32 THR OG1 : rot 180:sc= 0.00548 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.00184 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 167:sc= 1.02 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.068) 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 -151:sc= -0.323 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0577) USER MOD Single : A 52 ASN : amide:sc= -1.44 X(o=-1.4,f=-1.9!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 142:sc= 0.754 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.706 -8.834 2.791 1.00 12.34 N ATOM 83 CA PHE A 7 8.624 -8.746 1.815 1.00 72.33 C ATOM 84 C PHE A 7 7.310 -8.364 2.492 1.00 64.42 C ATOM 85 O PHE A 7 7.200 -8.402 3.719 1.00 12.34 O ATOM 86 CB PHE A 7 8.458 -10.075 1.068 1.00 10.32 C ATOM 87 CG PHE A 7 8.938 -11.274 1.838 1.00 63.12 C ATOM 88 CD1 PHE A 7 8.262 -11.703 2.969 1.00 14.34 C ATOM 89 CD2 PHE A 7 10.063 -11.971 1.430 1.00 51.23 C ATOM 90 CE1 PHE A 7 8.700 -12.804 3.679 1.00 1.23 C ATOM 91 CE2 PHE A 7 10.507 -13.073 2.136 1.00 21.01 C ATOM 92 CZ PHE A 7 9.825 -13.490 3.262 1.00 33.20 C ATOM 0 HA PHE A 7 8.886 -7.969 1.097 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.405 -10.212 0.821 1.00 10.32 H new ATOM 0 HB3 PHE A 7 9.002 -10.020 0.125 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.382 -11.170 3.299 1.00 14.34 H new ATOM 0 HD2 PHE A 7 10.600 -11.650 0.550 1.00 51.23 H new ATOM 0 HE1 PHE A 7 8.164 -13.128 4.559 1.00 1.23 H new ATOM 0 HE2 PHE A 7 11.386 -13.607 1.808 1.00 21.01 H new ATOM 0 HZ PHE A 7 10.170 -14.351 3.816 1.00 33.20 H new ATOM 102 N PRO A 8 6.292 -7.990 1.698 1.00 43.45 N ATOM 103 CA PRO A 8 4.985 -7.600 2.216 1.00 73.54 C ATOM 104 C PRO A 8 4.060 -8.796 2.400 1.00 53.23 C ATOM 105 O PRO A 8 4.500 -9.945 2.349 1.00 60.40 O ATOM 106 CB PRO A 8 4.463 -6.689 1.111 1.00 63.11 C ATOM 107 CG PRO A 8 5.008 -7.289 -0.141 1.00 22.45 C ATOM 108 CD PRO A 8 6.334 -7.915 0.224 1.00 2.34 C ATOM 0 HA PRO A 8 5.040 -7.134 3.200 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.373 -6.661 1.098 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.807 -5.663 1.244 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.324 -8.036 -0.543 1.00 22.45 H new ATOM 0 HG3 PRO A 8 5.137 -6.529 -0.911 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.448 -8.902 -0.224 1.00 2.34 H new ATOM 0 HD3 PRO A 8 7.172 -7.309 -0.122 1.00 2.34 H new ATOM 116 N CYS A 9 2.775 -8.524 2.603 1.00 73.50 N ATOM 117 CA CYS A 9 1.795 -9.585 2.780 1.00 71.31 C ATOM 118 C CYS A 9 0.939 -9.743 1.526 1.00 50.22 C ATOM 119 O CYS A 9 0.447 -10.832 1.233 1.00 63.45 O ATOM 120 CB CYS A 9 0.908 -9.307 4.001 1.00 35.35 C ATOM 121 SG CYS A 9 -0.284 -7.944 3.784 1.00 61.45 S ATOM 0 H CYS A 9 2.391 -7.580 2.649 1.00 73.50 H new ATOM 0 HA CYS A 9 2.333 -10.518 2.950 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.359 -10.216 4.248 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.548 -9.079 4.853 1.00 35.35 H new ATOM 126 N TRP A 10 0.768 -8.650 0.787 1.00 35.33 N ATOM 127 CA TRP A 10 -0.026 -8.671 -0.435 1.00 21.04 C ATOM 128 C TRP A 10 0.668 -9.477 -1.528 1.00 44.23 C ATOM 129 O TRP A 10 0.034 -9.907 -2.491 1.00 71.43 O ATOM 130 CB TRP A 10 -0.290 -7.245 -0.922 1.00 52.13 C ATOM 131 CG TRP A 10 0.942 -6.397 -1.007 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.459 -5.596 -0.029 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.804 -6.255 -2.139 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.592 -4.968 -0.485 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.826 -5.357 -1.779 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.812 -6.804 -3.421 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.843 -4.995 -2.657 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.821 -6.444 -4.294 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.826 -5.548 -3.908 1.00 22.11 C ATOM 0 H TRP A 10 1.169 -7.740 1.014 1.00 35.33 H new ATOM 0 HA TRP A 10 -0.978 -9.152 -0.209 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -0.759 -7.288 -1.905 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.003 -6.768 -0.250 1.00 52.13 H new ATOM 0 HD1 TRP A 10 1.038 -5.474 0.958 1.00 32.30 H new ATOM 0 HE1 TRP A 10 3.166 -4.318 0.052 1.00 32.22 H new ATOM 0 HE3 TRP A 10 1.043 -7.498 -3.726 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.617 -4.303 -2.362 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.835 -6.860 -5.290 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.603 -5.289 -4.612 1.00 22.11 H new ATOM 150 N LEU A 11 1.973 -9.677 -1.375 1.00 50.21 N ATOM 151 CA LEU A 11 2.746 -10.430 -2.353 1.00 53.45 C ATOM 152 C LEU A 11 2.582 -11.935 -2.148 1.00 25.11 C ATOM 153 O LEU A 11 2.881 -12.726 -3.042 1.00 5.44 O ATOM 154 CB LEU A 11 4.223 -10.042 -2.269 1.00 42.15 C ATOM 155 CG LEU A 11 4.599 -8.787 -3.055 1.00 3.45 C ATOM 156 CD1 LEU A 11 6.058 -8.420 -2.819 1.00 40.54 C ATOM 157 CD2 LEU A 11 4.331 -8.993 -4.539 1.00 3.13 C ATOM 0 H LEU A 11 2.515 -9.329 -0.585 1.00 50.21 H new ATOM 0 HA LEU A 11 2.368 -10.183 -3.345 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.486 -9.891 -1.222 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.825 -10.875 -2.632 1.00 42.15 H new ATOM 0 HG LEU A 11 3.981 -7.961 -2.702 1.00 3.45 H new ATOM 0 HD11 LEU A 11 6.304 -7.524 -3.388 1.00 40.54 H new ATOM 0 HD12 LEU A 11 6.219 -8.231 -1.758 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.697 -9.242 -3.142 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.604 -8.091 -5.087 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.925 -9.832 -4.903 1.00 3.13 H new ATOM 0 HD23 LEU A 11 3.273 -9.204 -4.692 1.00 3.13 H new ATOM 169 N VAL A 12 2.102 -12.326 -0.970 1.00 72.05 N ATOM 170 CA VAL A 12 1.899 -13.736 -0.660 1.00 61.41 C ATOM 171 C VAL A 12 0.509 -13.995 -0.077 1.00 70.23 C ATOM 172 O VAL A 12 0.196 -15.119 0.316 1.00 21.03 O ATOM 173 CB VAL A 12 2.959 -14.249 0.333 1.00 12.31 C ATOM 174 CG1 VAL A 12 4.345 -14.202 -0.292 1.00 64.41 C ATOM 175 CG2 VAL A 12 2.920 -13.441 1.620 1.00 31.11 C ATOM 0 H VAL A 12 1.847 -11.687 -0.217 1.00 72.05 H new ATOM 0 HA VAL A 12 1.993 -14.275 -1.603 1.00 61.41 H new ATOM 0 HB VAL A 12 2.730 -15.287 0.575 1.00 12.31 H new ATOM 0 HG11 VAL A 12 5.080 -14.568 0.425 1.00 64.41 H new ATOM 0 HG12 VAL A 12 4.364 -14.829 -1.183 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.586 -13.175 -0.566 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.676 -13.818 2.309 1.00 31.11 H new ATOM 0 HG22 VAL A 12 3.122 -12.393 1.398 1.00 31.11 H new ATOM 0 HG23 VAL A 12 1.935 -13.532 2.077 1.00 31.11 H new ATOM 185 N GLU A 13 -0.323 -12.955 -0.020 1.00 30.51 N ATOM 186 CA GLU A 13 -1.674 -13.088 0.519 1.00 62.23 C ATOM 187 C GLU A 13 -2.667 -12.258 -0.287 1.00 71.05 C ATOM 188 O GLU A 13 -2.277 -11.409 -1.089 1.00 13.44 O ATOM 189 CB GLU A 13 -1.712 -12.650 1.985 1.00 35.34 C ATOM 190 CG GLU A 13 -0.797 -13.456 2.890 1.00 12.21 C ATOM 191 CD GLU A 13 0.018 -12.587 3.827 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.531 -12.152 4.861 1.00 73.20 O ATOM 193 OE2 GLU A 13 1.205 -12.343 3.526 1.00 73.11 O ATOM 0 H GLU A 13 -0.086 -12.016 -0.339 1.00 30.51 H new ATOM 0 HA GLU A 13 -1.958 -14.138 0.450 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.434 -11.598 2.047 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.735 -12.732 2.352 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.396 -14.153 3.477 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.122 -14.054 2.277 1.00 12.21 H new ATOM 200 N GLU A 14 -3.954 -12.503 -0.060 1.00 64.30 N ATOM 201 CA GLU A 14 -5.005 -11.772 -0.757 1.00 13.44 C ATOM 202 C GLU A 14 -5.238 -10.418 -0.096 1.00 41.45 C ATOM 203 O GLU A 14 -5.787 -10.340 1.004 1.00 52.02 O ATOM 204 CB GLU A 14 -6.304 -12.582 -0.770 1.00 52.51 C ATOM 205 CG GLU A 14 -6.916 -12.779 0.607 1.00 60.12 C ATOM 206 CD GLU A 14 -7.911 -13.922 0.644 1.00 4.11 C ATOM 207 OE1 GLU A 14 -8.999 -13.782 0.046 1.00 13.01 O ATOM 208 OE2 GLU A 14 -7.604 -14.958 1.270 1.00 61.43 O ATOM 0 H GLU A 14 -4.293 -13.202 0.601 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.686 -11.610 -1.786 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -7.028 -12.080 -1.411 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.108 -13.558 -1.214 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -6.122 -12.969 1.329 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -7.413 -11.859 0.915 1.00 60.12 H new ATOM 215 N PHE A 15 -4.810 -9.355 -0.765 1.00 62.02 N ATOM 216 CA PHE A 15 -4.967 -8.009 -0.231 1.00 62.31 C ATOM 217 C PHE A 15 -6.247 -7.356 -0.745 1.00 64.22 C ATOM 218 O PHE A 15 -6.645 -7.562 -1.891 1.00 62.13 O ATOM 219 CB PHE A 15 -3.746 -7.151 -0.584 1.00 15.21 C ATOM 220 CG PHE A 15 -3.754 -6.623 -1.993 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.525 -5.521 -2.329 1.00 11.34 C ATOM 222 CD2 PHE A 15 -2.990 -7.227 -2.978 1.00 73.42 C ATOM 223 CE1 PHE A 15 -4.532 -5.030 -3.619 1.00 35.01 C ATOM 224 CE2 PHE A 15 -2.994 -6.741 -4.272 1.00 0.35 C ATOM 225 CZ PHE A 15 -3.766 -5.641 -4.592 1.00 31.13 C ATOM 0 H PHE A 15 -4.353 -9.399 -1.676 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.043 -8.083 0.854 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -3.694 -6.310 0.108 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -2.843 -7.743 -0.434 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -5.128 -5.041 -1.572 1.00 11.34 H new ATOM 0 HD2 PHE A 15 -2.385 -8.087 -2.732 1.00 73.42 H new ATOM 0 HE1 PHE A 15 -5.136 -4.169 -3.867 1.00 35.01 H new ATOM 0 HE2 PHE A 15 -2.395 -7.220 -5.032 1.00 0.35 H new ATOM 0 HZ PHE A 15 -3.770 -5.259 -5.602 1.00 31.13 H new ATOM 235 N VAL A 16 -6.883 -6.565 0.113 1.00 2.41 N ATOM 236 CA VAL A 16 -8.113 -5.877 -0.250 1.00 31.43 C ATOM 237 C VAL A 16 -7.967 -4.370 -0.074 1.00 22.11 C ATOM 238 O VAL A 16 -7.758 -3.883 1.036 1.00 75.14 O ATOM 239 CB VAL A 16 -9.304 -6.367 0.594 1.00 42.12 C ATOM 240 CG1 VAL A 16 -9.774 -7.732 0.115 1.00 43.11 C ATOM 241 CG2 VAL A 16 -8.933 -6.409 2.069 1.00 44.24 C ATOM 0 H VAL A 16 -6.565 -6.385 1.065 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.305 -6.104 -1.299 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.126 -5.662 0.470 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.616 -8.061 0.724 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.084 -7.665 -0.928 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -8.959 -8.450 0.205 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -9.787 -6.758 2.649 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.094 -7.089 2.214 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.652 -5.410 2.402 1.00 44.24 H new ATOM 251 N VAL A 17 -8.076 -3.635 -1.177 1.00 45.11 N ATOM 252 CA VAL A 17 -7.951 -2.183 -1.141 1.00 30.33 C ATOM 253 C VAL A 17 -8.996 -1.563 -0.219 1.00 63.52 C ATOM 254 O VAL A 17 -10.121 -1.286 -0.637 1.00 3.11 O ATOM 255 CB VAL A 17 -8.096 -1.568 -2.545 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.788 -0.079 -2.514 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.193 -2.287 -3.537 1.00 3.11 C ATOM 0 H VAL A 17 -8.250 -4.021 -2.105 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.954 -1.964 -0.758 1.00 30.33 H new ATOM 0 HB VAL A 17 -9.129 -1.692 -2.871 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.896 0.336 -3.516 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.480 0.422 -1.837 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.766 0.074 -2.166 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.308 -1.840 -4.524 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.155 -2.196 -3.216 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.468 -3.341 -3.582 1.00 3.11 H new ATOM 267 N ALA A 18 -8.615 -1.339 1.034 1.00 24.25 N ATOM 268 CA ALA A 18 -9.516 -0.743 2.010 1.00 24.50 C ATOM 269 C ALA A 18 -9.438 0.779 1.954 1.00 10.51 C ATOM 270 O ALA A 18 -10.399 1.475 2.282 1.00 72.45 O ATOM 271 CB ALA A 18 -9.186 -1.240 3.409 1.00 51.34 C ATOM 0 H ALA A 18 -7.688 -1.562 1.396 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.535 -1.044 1.766 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.868 -0.785 4.127 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -9.292 -2.324 3.444 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -8.161 -0.967 3.660 1.00 51.34 H new ATOM 277 N GLU A 19 -8.283 1.285 1.533 1.00 44.14 N ATOM 278 CA GLU A 19 -8.065 2.722 1.425 1.00 31.20 C ATOM 279 C GLU A 19 -7.310 3.052 0.143 1.00 13.33 C ATOM 280 O GLU A 19 -6.172 2.623 -0.040 1.00 51.44 O ATOM 281 CB GLU A 19 -7.278 3.227 2.635 1.00 2.32 C ATOM 282 CG GLU A 19 -7.837 2.758 3.968 1.00 73.04 C ATOM 283 CD GLU A 19 -7.961 3.882 4.978 1.00 2.05 C ATOM 284 OE1 GLU A 19 -8.207 5.032 4.558 1.00 60.55 O ATOM 285 OE2 GLU A 19 -7.815 3.611 6.188 1.00 12.41 O ATOM 0 H GLU A 19 -7.481 0.717 1.260 1.00 44.14 H new ATOM 0 HA GLU A 19 -9.036 3.217 1.398 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -6.243 2.895 2.548 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -7.266 4.317 2.620 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.817 2.309 3.808 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -7.192 1.979 4.374 1.00 73.04 H new ATOM 292 N GLU A 20 -7.944 3.816 -0.743 1.00 40.43 N ATOM 293 CA GLU A 20 -7.313 4.197 -2.007 1.00 21.44 C ATOM 294 C GLU A 20 -5.906 4.729 -1.770 1.00 4.42 C ATOM 295 O GLU A 20 -5.505 4.958 -0.629 1.00 22.04 O ATOM 296 CB GLU A 20 -8.150 5.249 -2.740 1.00 70.02 C ATOM 297 CG GLU A 20 -8.869 6.220 -1.818 1.00 42.32 C ATOM 298 CD GLU A 20 -10.322 5.848 -1.597 1.00 42.34 C ATOM 299 OE1 GLU A 20 -10.594 4.664 -1.308 1.00 64.14 O ATOM 300 OE2 GLU A 20 -11.187 6.740 -1.714 1.00 12.54 O ATOM 0 H GLU A 20 -8.887 4.182 -0.612 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.251 3.304 -2.629 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -7.501 5.813 -3.409 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -8.887 4.742 -3.363 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -8.356 6.250 -0.857 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -8.815 7.223 -2.240 1.00 42.32 H new ATOM 307 N CYS A 21 -5.154 4.913 -2.847 1.00 30.53 N ATOM 308 CA CYS A 21 -3.790 5.406 -2.733 1.00 64.42 C ATOM 309 C CYS A 21 -3.728 6.916 -2.933 1.00 40.01 C ATOM 310 O CYS A 21 -4.479 7.480 -3.728 1.00 62.45 O ATOM 311 CB CYS A 21 -2.876 4.696 -3.732 1.00 45.44 C ATOM 312 SG CYS A 21 -3.239 5.055 -5.479 1.00 71.30 S ATOM 0 H CYS A 21 -5.463 4.730 -3.802 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.440 5.187 -1.724 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.844 4.978 -3.524 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.951 3.620 -3.572 1.00 45.44 H new ATOM 317 N SER A 22 -2.829 7.565 -2.197 1.00 65.32 N ATOM 318 CA SER A 22 -2.671 9.013 -2.285 1.00 10.12 C ATOM 319 C SER A 22 -1.199 9.407 -2.387 1.00 65.14 C ATOM 320 O SER A 22 -0.311 8.606 -2.100 1.00 32.50 O ATOM 321 CB SER A 22 -3.311 9.692 -1.072 1.00 25.22 C ATOM 322 OG SER A 22 -3.273 8.846 0.065 1.00 65.11 O ATOM 0 H SER A 22 -2.200 7.111 -1.534 1.00 65.32 H new ATOM 0 HA SER A 22 -3.175 9.348 -3.191 1.00 10.12 H new ATOM 0 HB2 SER A 22 -2.788 10.623 -0.854 1.00 25.22 H new ATOM 0 HB3 SER A 22 -4.344 9.953 -1.301 1.00 25.22 H new ATOM 0 HG SER A 22 -3.686 9.303 0.827 1.00 65.11 H new ATOM 328 N PRO A 23 -0.928 10.658 -2.800 1.00 12.03 N ATOM 329 CA PRO A 23 0.437 11.170 -2.949 1.00 21.13 C ATOM 330 C PRO A 23 1.332 10.841 -1.759 1.00 45.21 C ATOM 331 O PRO A 23 0.852 10.585 -0.656 1.00 51.53 O ATOM 332 CB PRO A 23 0.231 12.680 -3.061 1.00 35.35 C ATOM 333 CG PRO A 23 -1.117 12.824 -3.676 1.00 55.13 C ATOM 334 CD PRO A 23 -1.938 11.675 -3.154 1.00 54.30 C ATOM 0 HA PRO A 23 0.944 10.723 -3.804 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.276 13.161 -2.084 1.00 35.35 H new ATOM 0 HB3 PRO A 23 1.001 13.142 -3.679 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.568 13.779 -3.407 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -1.054 12.796 -4.764 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.532 11.968 -2.288 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.633 11.304 -3.907 1.00 54.30 H new ATOM 342 N CYS A 24 2.640 10.852 -1.999 1.00 64.21 N ATOM 343 CA CYS A 24 3.619 10.557 -0.960 1.00 41.12 C ATOM 344 C CYS A 24 4.417 11.808 -0.602 1.00 42.30 C ATOM 345 O CYS A 24 5.178 12.324 -1.421 1.00 75.22 O ATOM 346 CB CYS A 24 4.567 9.455 -1.429 1.00 22.43 C ATOM 347 SG CYS A 24 3.728 7.986 -2.104 1.00 62.54 S ATOM 0 H CYS A 24 3.047 11.064 -2.910 1.00 64.21 H new ATOM 0 HA CYS A 24 3.086 10.217 -0.072 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.231 9.863 -2.191 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.193 9.149 -0.591 1.00 22.43 H new ATOM 352 N SER A 25 4.236 12.290 0.622 1.00 62.44 N ATOM 353 CA SER A 25 4.940 13.481 1.089 1.00 2.22 C ATOM 354 C SER A 25 6.452 13.307 0.964 1.00 70.25 C ATOM 355 O SER A 25 6.929 12.368 0.326 1.00 14.45 O ATOM 356 CB SER A 25 4.568 13.780 2.542 1.00 74.44 C ATOM 357 OG SER A 25 3.316 13.207 2.877 1.00 60.02 O ATOM 0 H SER A 25 3.608 11.875 1.310 1.00 62.44 H new ATOM 0 HA SER A 25 4.637 14.320 0.462 1.00 2.22 H new ATOM 0 HB2 SER A 25 5.339 13.389 3.206 1.00 74.44 H new ATOM 0 HB3 SER A 25 4.531 14.858 2.696 1.00 74.44 H new ATOM 0 HG SER A 25 3.102 13.411 3.811 1.00 60.02 H new ATOM 363 N ASN A 26 7.201 14.218 1.576 1.00 2.45 N ATOM 364 CA ASN A 26 8.659 14.167 1.531 1.00 61.34 C ATOM 365 C ASN A 26 9.180 12.841 2.076 1.00 52.52 C ATOM 366 O ASN A 26 9.916 12.126 1.396 1.00 3.14 O ATOM 367 CB ASN A 26 9.254 15.327 2.330 1.00 2.43 C ATOM 368 CG ASN A 26 9.095 16.659 1.622 1.00 24.53 C ATOM 369 OD1 ASN A 26 8.030 17.274 1.664 1.00 4.30 O ATOM 370 ND2 ASN A 26 10.157 17.110 0.965 1.00 71.53 N ATOM 0 H ASN A 26 6.823 15.001 2.109 1.00 2.45 H new ATOM 0 HA ASN A 26 8.966 14.254 0.489 1.00 61.34 H new ATOM 0 HB2 ASN A 26 8.771 15.378 3.306 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.313 15.137 2.507 1.00 2.43 H new ATOM 0 HD21 ASN A 26 10.110 18.000 0.468 1.00 71.53 H new ATOM 0 HD22 ASN A 26 11.020 16.567 0.957 1.00 71.53 H new ATOM 377 N PHE A 27 8.798 12.520 3.308 1.00 41.14 N ATOM 378 CA PHE A 27 9.231 11.280 3.944 1.00 41.32 C ATOM 379 C PHE A 27 8.664 10.063 3.218 1.00 71.23 C ATOM 380 O PHE A 27 9.352 9.057 3.046 1.00 42.14 O ATOM 381 CB PHE A 27 8.801 11.261 5.413 1.00 24.41 C ATOM 382 CG PHE A 27 9.892 11.670 6.361 1.00 14.35 C ATOM 383 CD1 PHE A 27 11.052 10.920 6.469 1.00 4.42 C ATOM 384 CD2 PHE A 27 9.755 12.804 7.145 1.00 64.20 C ATOM 385 CE1 PHE A 27 12.057 11.295 7.340 1.00 72.30 C ATOM 386 CE2 PHE A 27 10.757 13.184 8.019 1.00 5.30 C ATOM 387 CZ PHE A 27 11.909 12.427 8.117 1.00 64.12 C ATOM 0 H PHE A 27 8.190 13.101 3.886 1.00 41.14 H new ATOM 0 HA PHE A 27 10.319 11.234 3.889 1.00 41.32 H new ATOM 0 HB2 PHE A 27 7.949 11.928 5.543 1.00 24.41 H new ATOM 0 HB3 PHE A 27 8.463 10.258 5.672 1.00 24.41 H new ATOM 0 HD1 PHE A 27 11.172 10.032 5.866 1.00 4.42 H new ATOM 0 HD2 PHE A 27 8.856 13.398 7.073 1.00 64.20 H new ATOM 0 HE1 PHE A 27 12.958 10.703 7.413 1.00 72.30 H new ATOM 0 HE2 PHE A 27 10.639 14.071 8.624 1.00 5.30 H new ATOM 0 HZ PHE A 27 12.692 12.720 8.800 1.00 64.12 H new ATOM 397 N ARG A 28 7.408 10.160 2.798 1.00 22.22 N ATOM 398 CA ARG A 28 6.752 9.064 2.093 1.00 53.32 C ATOM 399 C ARG A 28 7.482 8.730 0.797 1.00 23.30 C ATOM 400 O ARG A 28 7.885 7.590 0.577 1.00 30.43 O ATOM 401 CB ARG A 28 5.298 9.424 1.788 1.00 15.32 C ATOM 402 CG ARG A 28 4.509 9.868 3.008 1.00 53.34 C ATOM 403 CD ARG A 28 3.450 8.846 3.394 1.00 33.12 C ATOM 404 NE ARG A 28 3.386 8.644 4.840 1.00 10.41 N ATOM 405 CZ ARG A 28 2.346 8.097 5.466 1.00 5.44 C ATOM 406 NH1 ARG A 28 1.283 7.698 4.779 1.00 3.24 N ATOM 407 NH2 ARG A 28 2.368 7.950 6.783 1.00 51.31 N ATOM 0 H ARG A 28 6.824 10.985 2.933 1.00 22.22 H new ATOM 0 HA ARG A 28 6.778 8.187 2.740 1.00 53.32 H new ATOM 0 HB2 ARG A 28 5.279 10.221 1.044 1.00 15.32 H new ATOM 0 HB3 ARG A 28 4.805 8.560 1.342 1.00 15.32 H new ATOM 0 HG2 ARG A 28 5.189 10.022 3.846 1.00 53.34 H new ATOM 0 HG3 ARG A 28 4.033 10.827 2.804 1.00 53.34 H new ATOM 0 HD2 ARG A 28 2.477 9.177 3.031 1.00 33.12 H new ATOM 0 HD3 ARG A 28 3.667 7.897 2.904 1.00 33.12 H new ATOM 0 HE ARG A 28 4.184 8.939 5.402 1.00 10.41 H new ATOM 0 HH11 ARG A 28 1.259 7.810 3.765 1.00 3.24 H new ATOM 0 HH12 ARG A 28 0.490 7.280 5.265 1.00 3.24 H new ATOM 0 HH21 ARG A 28 3.182 8.256 7.317 1.00 51.31 H new ATOM 0 HH22 ARG A 28 1.571 7.531 7.263 1.00 51.31 H new ATOM 421 N ALA A 29 7.646 9.730 -0.061 1.00 64.15 N ATOM 422 CA ALA A 29 8.324 9.537 -1.338 1.00 43.54 C ATOM 423 C ALA A 29 9.735 8.984 -1.150 1.00 41.43 C ATOM 424 O ALA A 29 10.308 8.404 -2.071 1.00 0.32 O ATOM 425 CB ALA A 29 8.369 10.848 -2.111 1.00 22.10 C ATOM 0 H ALA A 29 7.319 10.682 0.104 1.00 64.15 H new ATOM 0 HA ALA A 29 7.756 8.803 -1.909 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.877 10.692 -3.063 1.00 22.10 H new ATOM 0 HB2 ALA A 29 7.353 11.197 -2.295 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.909 11.595 -1.529 1.00 22.10 H new ATOM 431 N LYS A 30 10.292 9.170 0.043 1.00 63.32 N ATOM 432 CA LYS A 30 11.638 8.689 0.336 1.00 21.21 C ATOM 433 C LYS A 30 11.610 7.265 0.884 1.00 71.31 C ATOM 434 O LYS A 30 12.154 6.344 0.273 1.00 20.25 O ATOM 435 CB LYS A 30 12.325 9.620 1.338 1.00 54.31 C ATOM 436 CG LYS A 30 13.177 10.696 0.684 1.00 43.22 C ATOM 437 CD LYS A 30 12.355 11.559 -0.260 1.00 73.04 C ATOM 438 CE LYS A 30 13.227 12.206 -1.325 1.00 54.22 C ATOM 439 NZ LYS A 30 14.018 13.343 -0.779 1.00 13.54 N ATOM 0 H LYS A 30 9.835 9.648 0.819 1.00 63.32 H new ATOM 0 HA LYS A 30 12.202 8.683 -0.597 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.566 10.097 1.958 1.00 54.31 H new ATOM 0 HB3 LYS A 30 12.952 9.026 2.002 1.00 54.31 H new ATOM 0 HG2 LYS A 30 13.627 11.323 1.454 1.00 43.22 H new ATOM 0 HG3 LYS A 30 13.995 10.230 0.134 1.00 43.22 H new ATOM 0 HD2 LYS A 30 11.588 10.949 -0.737 1.00 73.04 H new ATOM 0 HD3 LYS A 30 11.839 12.333 0.309 1.00 73.04 H new ATOM 0 HE2 LYS A 30 13.904 11.460 -1.743 1.00 54.22 H new ATOM 0 HE3 LYS A 30 12.599 12.560 -2.143 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 14.599 13.757 -1.536 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 13.372 14.066 -0.403 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 14.636 13.001 -0.016 1.00 13.54 H new ATOM 453 N THR A 31 10.983 7.091 2.041 1.00 61.53 N ATOM 454 CA THR A 31 10.893 5.779 2.675 1.00 13.24 C ATOM 455 C THR A 31 9.992 4.840 1.879 1.00 42.45 C ATOM 456 O THR A 31 10.389 3.726 1.537 1.00 34.10 O ATOM 457 CB THR A 31 10.368 5.917 4.104 1.00 11.02 C ATOM 458 OG1 THR A 31 9.168 6.670 4.127 1.00 32.44 O ATOM 459 CG2 THR A 31 11.349 6.588 5.041 1.00 22.32 C ATOM 0 H THR A 31 10.529 7.842 2.561 1.00 61.53 H new ATOM 0 HA THR A 31 11.895 5.350 2.699 1.00 13.24 H new ATOM 0 HB THR A 31 10.201 4.897 4.449 1.00 11.02 H new ATOM 0 HG1 THR A 31 9.379 7.624 4.047 1.00 32.44 H new ATOM 0 HG21 THR A 31 10.913 6.654 6.038 1.00 22.32 H new ATOM 0 HG22 THR A 31 12.268 6.004 5.085 1.00 22.32 H new ATOM 0 HG23 THR A 31 11.573 7.590 4.676 1.00 22.32 H new ATOM 467 N THR A 32 8.777 5.293 1.593 1.00 45.15 N ATOM 468 CA THR A 32 7.815 4.492 0.842 1.00 43.11 C ATOM 469 C THR A 32 8.295 4.248 -0.588 1.00 2.54 C ATOM 470 O THR A 32 8.309 5.166 -1.409 1.00 63.31 O ATOM 471 CB THR A 32 6.453 5.188 0.817 1.00 61.10 C ATOM 472 OG1 THR A 32 6.165 5.773 2.075 1.00 32.05 O ATOM 473 CG2 THR A 32 5.311 4.256 0.472 1.00 2.45 C ATOM 0 H THR A 32 8.433 6.212 1.870 1.00 45.15 H new ATOM 0 HA THR A 32 7.720 3.528 1.342 1.00 43.11 H new ATOM 0 HB THR A 32 6.531 5.946 0.038 1.00 61.10 H new ATOM 0 HG1 THR A 32 5.291 6.215 2.038 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.374 4.813 0.472 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.478 3.826 -0.516 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.258 3.457 1.211 1.00 2.45 H new ATOM 481 N PRO A 33 8.691 3.002 -0.914 1.00 11.43 N ATOM 482 CA PRO A 33 9.163 2.648 -2.255 1.00 45.13 C ATOM 483 C PRO A 33 8.021 2.590 -3.264 1.00 31.43 C ATOM 484 O PRO A 33 8.243 2.636 -4.473 1.00 12.40 O ATOM 485 CB PRO A 33 9.784 1.253 -2.077 1.00 10.30 C ATOM 486 CG PRO A 33 9.796 0.995 -0.605 1.00 12.03 C ATOM 487 CD PRO A 33 8.706 1.840 -0.019 1.00 41.42 C ATOM 0 HA PRO A 33 9.864 3.387 -2.643 1.00 45.13 H new ATOM 0 HB2 PRO A 33 9.201 0.496 -2.602 1.00 10.30 H new ATOM 0 HB3 PRO A 33 10.793 1.219 -2.488 1.00 10.30 H new ATOM 0 HG2 PRO A 33 9.625 -0.061 -0.394 1.00 12.03 H new ATOM 0 HG3 PRO A 33 10.763 1.254 -0.173 1.00 12.03 H new ATOM 0 HD2 PRO A 33 7.748 1.320 -0.013 1.00 41.42 H new ATOM 0 HD3 PRO A 33 8.922 2.124 1.011 1.00 41.42 H new ATOM 495 N GLU A 34 6.797 2.487 -2.755 1.00 11.32 N ATOM 496 CA GLU A 34 5.614 2.421 -3.606 1.00 53.25 C ATOM 497 C GLU A 34 5.149 3.820 -4.016 1.00 10.23 C ATOM 498 O GLU A 34 3.963 4.142 -3.935 1.00 54.24 O ATOM 499 CB GLU A 34 4.488 1.675 -2.881 1.00 63.21 C ATOM 500 CG GLU A 34 4.155 0.328 -3.501 1.00 20.42 C ATOM 501 CD GLU A 34 5.019 -0.794 -2.956 1.00 61.21 C ATOM 502 OE1 GLU A 34 6.249 -0.598 -2.850 1.00 71.10 O ATOM 503 OE2 GLU A 34 4.466 -1.866 -2.634 1.00 20.23 O ATOM 0 H GLU A 34 6.598 2.447 -1.755 1.00 11.32 H new ATOM 0 HA GLU A 34 5.876 1.877 -4.513 1.00 53.25 H new ATOM 0 HB2 GLU A 34 4.774 1.526 -1.840 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.593 2.297 -2.880 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.106 0.096 -3.316 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.283 0.388 -4.582 1.00 20.42 H new ATOM 510 N CYS A 35 6.092 4.646 -4.459 1.00 34.03 N ATOM 511 CA CYS A 35 5.786 6.005 -4.885 1.00 51.31 C ATOM 512 C CYS A 35 6.609 6.387 -6.114 1.00 2.43 C ATOM 513 O CYS A 35 6.784 7.568 -6.413 1.00 20.32 O ATOM 514 CB CYS A 35 6.070 6.986 -3.749 1.00 24.41 C ATOM 515 SG CYS A 35 5.202 6.594 -2.196 1.00 51.41 S ATOM 0 H CYS A 35 7.078 4.395 -4.532 1.00 34.03 H new ATOM 0 HA CYS A 35 4.729 6.051 -5.147 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.143 7.004 -3.559 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.786 7.988 -4.069 1.00 24.41 H new ATOM 520 N GLY A 36 7.123 5.379 -6.815 1.00 63.22 N ATOM 521 CA GLY A 36 7.935 5.628 -7.992 1.00 52.33 C ATOM 522 C GLY A 36 7.144 5.640 -9.291 1.00 55.01 C ATOM 523 O GLY A 36 7.351 6.517 -10.130 1.00 64.32 O ATOM 0 H GLY A 36 6.991 4.394 -6.588 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.441 6.586 -7.877 1.00 52.33 H new ATOM 0 HA3 GLY A 36 8.710 4.864 -8.056 1.00 52.33 H new ATOM 527 N PRO A 37 6.237 4.669 -9.501 1.00 73.14 N ATOM 528 CA PRO A 37 5.444 4.589 -10.727 1.00 23.15 C ATOM 529 C PRO A 37 4.225 5.508 -10.716 1.00 63.30 C ATOM 530 O PRO A 37 3.997 6.259 -11.663 1.00 0.41 O ATOM 531 CB PRO A 37 5.013 3.125 -10.759 1.00 62.32 C ATOM 532 CG PRO A 37 4.937 2.715 -9.326 1.00 11.42 C ATOM 533 CD PRO A 37 5.926 3.568 -8.571 1.00 1.33 C ATOM 0 HA PRO A 37 6.014 4.909 -11.599 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.050 3.008 -11.255 1.00 62.32 H new ATOM 0 HB3 PRO A 37 5.730 2.514 -11.307 1.00 62.32 H new ATOM 0 HG2 PRO A 37 3.929 2.857 -8.937 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.175 1.657 -9.214 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.500 3.941 -7.640 1.00 1.33 H new ATOM 0 HD3 PRO A 37 6.821 3.003 -8.309 1.00 1.33 H new ATOM 541 N THR A 38 3.442 5.441 -9.646 1.00 72.51 N ATOM 542 CA THR A 38 2.244 6.267 -9.527 1.00 5.33 C ATOM 543 C THR A 38 2.463 7.415 -8.551 1.00 31.43 C ATOM 544 O THR A 38 1.891 8.494 -8.709 1.00 73.30 O ATOM 545 CB THR A 38 1.049 5.425 -9.063 1.00 71.42 C ATOM 546 OG1 THR A 38 0.028 6.252 -8.532 1.00 73.30 O ATOM 547 CG2 THR A 38 1.402 4.402 -8.005 1.00 44.04 C ATOM 0 H THR A 38 3.613 4.826 -8.850 1.00 72.51 H new ATOM 0 HA THR A 38 2.032 6.680 -10.513 1.00 5.33 H new ATOM 0 HB THR A 38 0.711 4.897 -9.955 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.797 5.732 -8.436 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.508 3.844 -7.726 1.00 44.04 H new ATOM 0 HG22 THR A 38 2.150 3.714 -8.399 1.00 44.04 H new ATOM 0 HG23 THR A 38 1.802 4.910 -7.127 1.00 44.04 H new ATOM 555 N GLY A 39 3.272 7.168 -7.529 1.00 33.13 N ATOM 556 CA GLY A 39 3.523 8.186 -6.528 1.00 62.14 C ATOM 557 C GLY A 39 2.420 8.231 -5.486 1.00 14.14 C ATOM 558 O GLY A 39 2.479 9.011 -4.535 1.00 32.31 O ATOM 0 H GLY A 39 3.757 6.284 -7.376 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.477 7.989 -6.040 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.607 9.159 -7.012 1.00 62.14 H new ATOM 562 N TYR A 40 1.409 7.381 -5.671 1.00 12.43 N ATOM 563 CA TYR A 40 0.281 7.301 -4.757 1.00 72.12 C ATOM 564 C TYR A 40 0.305 5.964 -4.022 1.00 52.23 C ATOM 565 O TYR A 40 0.496 4.916 -4.640 1.00 63.24 O ATOM 566 CB TYR A 40 -1.031 7.444 -5.532 1.00 3.43 C ATOM 567 CG TYR A 40 -1.292 8.840 -6.057 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.330 9.526 -6.790 1.00 11.45 C ATOM 569 CD2 TYR A 40 -2.508 9.472 -5.823 1.00 71.14 C ATOM 570 CE1 TYR A 40 -0.571 10.797 -7.273 1.00 41.14 C ATOM 571 CE2 TYR A 40 -2.756 10.744 -6.303 1.00 4.45 C ATOM 572 CZ TYR A 40 -1.784 11.402 -7.027 1.00 61.44 C ATOM 573 OH TYR A 40 -2.028 12.668 -7.506 1.00 3.50 O ATOM 0 H TYR A 40 1.354 6.733 -6.457 1.00 12.43 H new ATOM 0 HA TYR A 40 0.354 8.110 -4.031 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -1.022 6.748 -6.371 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.857 7.151 -4.884 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.623 9.056 -6.985 1.00 11.45 H new ATOM 0 HD2 TYR A 40 -3.272 8.960 -5.256 1.00 71.14 H new ATOM 0 HE1 TYR A 40 0.188 11.314 -7.841 1.00 41.14 H new ATOM 0 HE2 TYR A 40 -3.706 11.220 -6.112 1.00 4.45 H new ATOM 0 HH TYR A 40 -2.930 12.948 -7.246 1.00 3.50 H new ATOM 583 N VAL A 41 0.120 5.993 -2.705 1.00 42.43 N ATOM 584 CA VAL A 41 0.136 4.764 -1.917 1.00 62.13 C ATOM 585 C VAL A 41 -1.191 4.525 -1.200 1.00 74.32 C ATOM 586 O VAL A 41 -1.707 5.404 -0.510 1.00 3.13 O ATOM 587 CB VAL A 41 1.271 4.769 -0.880 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.622 4.870 -1.568 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.085 5.903 0.118 1.00 64.44 C ATOM 0 H VAL A 41 -0.041 6.844 -2.166 1.00 42.43 H new ATOM 0 HA VAL A 41 0.303 3.954 -2.628 1.00 62.13 H new ATOM 0 HB VAL A 41 1.238 3.828 -0.331 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.413 4.872 -0.818 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.756 4.018 -2.234 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.668 5.793 -2.146 1.00 2.21 H new ATOM 0 HG21 VAL A 41 1.899 5.887 0.842 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.087 6.857 -0.410 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.135 5.778 0.638 1.00 64.44 H new ATOM 599 N GLU A 42 -1.728 3.321 -1.375 1.00 61.52 N ATOM 600 CA GLU A 42 -2.995 2.929 -0.759 1.00 3.23 C ATOM 601 C GLU A 42 -2.765 2.050 0.466 1.00 23.24 C ATOM 602 O GLU A 42 -1.631 1.688 0.783 1.00 50.54 O ATOM 603 CB GLU A 42 -3.859 2.173 -1.773 1.00 62.53 C ATOM 604 CG GLU A 42 -3.077 1.180 -2.612 1.00 13.02 C ATOM 605 CD GLU A 42 -3.820 -0.126 -2.820 1.00 72.20 C ATOM 606 OE1 GLU A 42 -5.043 -0.160 -2.571 1.00 31.14 O ATOM 607 OE2 GLU A 42 -3.178 -1.115 -3.231 1.00 2.41 O ATOM 0 H GLU A 42 -1.300 2.591 -1.945 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.508 3.837 -0.442 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.650 1.644 -1.242 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.344 2.892 -2.433 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.856 1.625 -3.582 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -2.121 0.976 -2.129 1.00 13.02 H new ATOM 614 N LYS A 43 -3.855 1.702 1.143 1.00 11.22 N ATOM 615 CA LYS A 43 -3.787 0.856 2.328 1.00 62.41 C ATOM 616 C LYS A 43 -4.564 -0.440 2.105 1.00 53.12 C ATOM 617 O LYS A 43 -5.779 -0.491 2.302 1.00 1.11 O ATOM 618 CB LYS A 43 -4.339 1.598 3.547 1.00 42.13 C ATOM 619 CG LYS A 43 -3.441 1.505 4.771 1.00 13.50 C ATOM 620 CD LYS A 43 -3.665 2.675 5.715 1.00 11.04 C ATOM 621 CE LYS A 43 -4.719 2.352 6.762 1.00 11.11 C ATOM 622 NZ LYS A 43 -4.200 1.427 7.806 1.00 54.40 N ATOM 0 H LYS A 43 -4.799 1.994 0.889 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.742 0.609 2.513 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.482 2.648 3.290 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -5.321 1.194 3.795 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.635 0.570 5.296 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.397 1.484 4.457 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -2.727 2.931 6.208 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -3.974 3.551 5.144 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -5.059 3.275 7.232 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -5.586 1.903 6.278 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -4.852 1.417 8.616 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -4.122 0.468 7.412 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -3.262 1.749 8.120 1.00 54.40 H new ATOM 636 N ILE A 44 -3.855 -1.481 1.685 1.00 32.43 N ATOM 637 CA ILE A 44 -4.474 -2.775 1.425 1.00 61.52 C ATOM 638 C ILE A 44 -4.258 -3.739 2.589 1.00 63.40 C ATOM 639 O ILE A 44 -3.147 -3.863 3.107 1.00 33.33 O ATOM 640 CB ILE A 44 -3.915 -3.408 0.136 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.387 -3.372 0.146 1.00 72.31 C ATOM 642 CG2 ILE A 44 -4.459 -2.686 -1.088 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.754 -4.218 -0.936 1.00 31.45 C ATOM 0 H ILE A 44 -2.849 -1.454 1.517 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.543 -2.597 1.305 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.235 -4.449 0.092 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -2.056 -2.340 0.029 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -2.030 -3.713 1.118 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -4.055 -3.145 -1.990 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.547 -2.758 -1.100 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -4.166 -1.637 -1.052 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.669 -4.144 -0.868 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.055 -5.258 -0.808 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.081 -3.863 -1.913 1.00 31.45 H new ATOM 655 N THR A 45 -5.327 -4.418 2.996 1.00 55.41 N ATOM 656 CA THR A 45 -5.256 -5.371 4.099 1.00 51.25 C ATOM 657 C THR A 45 -5.240 -6.807 3.580 1.00 40.22 C ATOM 658 O THR A 45 -5.930 -7.135 2.616 1.00 1.12 O ATOM 659 CB THR A 45 -6.441 -5.173 5.047 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.760 -3.799 5.170 1.00 3.01 O ATOM 661 CG2 THR A 45 -6.190 -5.714 6.438 1.00 42.42 C ATOM 0 H THR A 45 -6.253 -4.326 2.578 1.00 55.41 H new ATOM 0 HA THR A 45 -4.329 -5.191 4.643 1.00 51.25 H new ATOM 0 HB THR A 45 -7.265 -5.730 4.601 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.521 -3.693 5.779 1.00 3.01 H new ATOM 0 HG21 THR A 45 -7.069 -5.542 7.059 1.00 42.42 H new ATOM 0 HG22 THR A 45 -5.990 -6.784 6.382 1.00 42.42 H new ATOM 0 HG23 THR A 45 -5.331 -5.207 6.876 1.00 42.42 H new ATOM 669 N CYS A 46 -4.447 -7.656 4.226 1.00 64.32 N ATOM 670 CA CYS A 46 -4.339 -9.056 3.828 1.00 13.53 C ATOM 671 C CYS A 46 -5.230 -9.946 4.681 1.00 55.44 C ATOM 672 O CYS A 46 -5.098 -9.987 5.903 1.00 70.35 O ATOM 673 CB CYS A 46 -2.888 -9.530 3.927 1.00 22.14 C ATOM 674 SG CYS A 46 -1.782 -8.773 2.691 1.00 51.55 S ATOM 0 H CYS A 46 -3.870 -7.400 5.027 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.672 -9.130 2.793 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.510 -9.307 4.925 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -2.861 -10.613 3.811 1.00 22.14 H new ATOM 679 N SER A 47 -6.128 -10.671 4.023 1.00 45.25 N ATOM 680 CA SER A 47 -7.035 -11.579 4.712 1.00 42.35 C ATOM 681 C SER A 47 -6.262 -12.474 5.671 1.00 14.03 C ATOM 682 O SER A 47 -6.785 -12.905 6.698 1.00 21.44 O ATOM 683 CB SER A 47 -7.788 -12.434 3.694 1.00 63.32 C ATOM 684 OG SER A 47 -8.593 -13.407 4.338 1.00 14.35 O ATOM 0 H SER A 47 -6.247 -10.647 3.010 1.00 45.25 H new ATOM 0 HA SER A 47 -7.751 -10.990 5.285 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.414 -11.795 3.070 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.076 -12.927 3.032 1.00 63.32 H new ATOM 0 HG SER A 47 -9.065 -13.939 3.664 1.00 14.35 H new ATOM 690 N SER A 48 -5.006 -12.741 5.327 1.00 3.45 N ATOM 691 CA SER A 48 -4.149 -13.572 6.152 1.00 4.33 C ATOM 692 C SER A 48 -3.502 -12.743 7.252 1.00 11.24 C ATOM 693 O SER A 48 -2.538 -12.014 7.013 1.00 45.14 O ATOM 694 CB SER A 48 -3.070 -14.240 5.299 1.00 32.31 C ATOM 695 OG SER A 48 -3.597 -14.670 4.055 1.00 44.11 O ATOM 0 H SER A 48 -4.562 -12.390 4.478 1.00 3.45 H new ATOM 0 HA SER A 48 -4.764 -14.346 6.611 1.00 4.33 H new ATOM 0 HB2 SER A 48 -2.252 -13.540 5.129 1.00 32.31 H new ATOM 0 HB3 SER A 48 -2.654 -15.093 5.836 1.00 32.31 H new ATOM 0 HG SER A 48 -3.093 -15.449 3.738 1.00 44.11 H new ATOM 701 N SER A 49 -4.051 -12.859 8.453 1.00 21.11 N ATOM 702 CA SER A 49 -3.557 -12.129 9.621 1.00 51.02 C ATOM 703 C SER A 49 -3.992 -10.669 9.587 1.00 25.33 C ATOM 704 O SER A 49 -3.482 -9.852 10.354 1.00 51.41 O ATOM 705 CB SER A 49 -2.027 -12.209 9.716 1.00 14.34 C ATOM 706 OG SER A 49 -1.625 -13.063 10.773 1.00 42.14 O ATOM 0 H SER A 49 -4.851 -13.460 8.649 1.00 21.11 H new ATOM 0 HA SER A 49 -3.991 -12.602 10.502 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.620 -12.575 8.774 1.00 14.34 H new ATOM 0 HB3 SER A 49 -1.617 -11.212 9.874 1.00 14.34 H new ATOM 0 HG SER A 49 -0.646 -13.098 10.811 1.00 42.14 H new ATOM 712 N LYS A 50 -4.924 -10.339 8.690 1.00 72.14 N ATOM 713 CA LYS A 50 -5.404 -8.965 8.557 1.00 20.52 C ATOM 714 C LYS A 50 -4.236 -7.993 8.671 1.00 2.24 C ATOM 715 O LYS A 50 -4.064 -7.325 9.690 1.00 33.43 O ATOM 716 CB LYS A 50 -6.452 -8.662 9.631 1.00 22.21 C ATOM 717 CG LYS A 50 -7.882 -8.759 9.127 1.00 61.25 C ATOM 718 CD LYS A 50 -8.240 -7.580 8.237 1.00 54.41 C ATOM 719 CE LYS A 50 -9.678 -7.661 7.754 1.00 54.43 C ATOM 720 NZ LYS A 50 -10.650 -7.435 8.860 1.00 32.11 N ATOM 0 H LYS A 50 -5.359 -11.002 8.048 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.867 -8.847 7.577 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -6.320 -9.355 10.462 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -6.280 -7.659 10.022 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -8.011 -9.688 8.571 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -8.566 -8.797 9.975 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -8.092 -6.650 8.786 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -7.568 -7.554 7.379 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -9.840 -6.920 6.971 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -9.857 -8.640 7.308 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -11.609 -7.347 8.467 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -10.619 -8.239 9.519 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -10.402 -6.562 9.367 1.00 32.11 H new ATOM 734 N ARG A 51 -3.423 -7.943 7.624 1.00 1.11 N ATOM 735 CA ARG A 51 -2.253 -7.079 7.613 1.00 14.13 C ATOM 736 C ARG A 51 -2.394 -5.968 6.580 1.00 53.14 C ATOM 737 O ARG A 51 -2.509 -6.225 5.383 1.00 22.30 O ATOM 738 CB ARG A 51 -0.998 -7.910 7.343 1.00 42.52 C ATOM 739 CG ARG A 51 0.054 -7.794 8.434 1.00 52.54 C ATOM 740 CD ARG A 51 1.313 -8.567 8.076 1.00 73.22 C ATOM 741 NE ARG A 51 1.111 -10.011 8.155 1.00 64.03 N ATOM 742 CZ ARG A 51 2.074 -10.907 7.953 1.00 42.13 C ATOM 743 NH1 ARG A 51 3.307 -10.511 7.659 1.00 21.42 N ATOM 744 NH2 ARG A 51 1.804 -12.202 8.045 1.00 50.42 N ATOM 0 H ARG A 51 -3.553 -8.490 6.773 1.00 1.11 H new ATOM 0 HA ARG A 51 -2.165 -6.607 8.592 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -1.282 -8.957 7.233 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.562 -7.597 6.394 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.302 -6.744 8.592 1.00 52.54 H new ATOM 0 HG3 ARG A 51 -0.351 -8.170 9.373 1.00 52.54 H new ATOM 0 HD2 ARG A 51 1.628 -8.300 7.067 1.00 73.22 H new ATOM 0 HD3 ARG A 51 2.120 -8.277 8.749 1.00 73.22 H new ATOM 0 HE ARG A 51 0.176 -10.353 8.378 1.00 64.03 H new ATOM 0 HH11 ARG A 51 3.520 -9.516 7.587 1.00 21.42 H new ATOM 0 HH12 ARG A 51 4.041 -11.202 7.505 1.00 21.42 H new ATOM 0 HH21 ARG A 51 0.858 -12.511 8.271 1.00 50.42 H new ATOM 0 HH22 ARG A 51 2.542 -12.889 7.890 1.00 50.42 H new ATOM 758 N ASN A 52 -2.382 -4.733 7.064 1.00 34.42 N ATOM 759 CA ASN A 52 -2.506 -3.566 6.199 1.00 23.12 C ATOM 760 C ASN A 52 -1.137 -3.093 5.728 1.00 31.12 C ATOM 761 O ASN A 52 -0.372 -2.511 6.497 1.00 2.31 O ATOM 762 CB ASN A 52 -3.227 -2.435 6.933 1.00 20.24 C ATOM 763 CG ASN A 52 -2.530 -2.047 8.223 1.00 4.31 C ATOM 764 OD1 ASN A 52 -1.631 -1.208 8.228 1.00 5.34 O ATOM 765 ND2 ASN A 52 -2.943 -2.661 9.326 1.00 3.21 N ATOM 0 H ASN A 52 -2.287 -4.513 8.055 1.00 34.42 H new ATOM 0 HA ASN A 52 -3.092 -3.852 5.325 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -3.290 -1.564 6.281 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -4.249 -2.742 7.154 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -2.511 -2.443 10.224 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -3.693 -3.351 9.275 1.00 3.21 H new ATOM 772 N GLU A 53 -0.834 -3.345 4.460 1.00 41.33 N ATOM 773 CA GLU A 53 0.444 -2.945 3.887 1.00 4.05 C ATOM 774 C GLU A 53 0.297 -1.661 3.079 1.00 61.35 C ATOM 775 O GLU A 53 -0.813 -1.253 2.736 1.00 75.32 O ATOM 776 CB GLU A 53 0.998 -4.062 3.000 1.00 12.24 C ATOM 777 CG GLU A 53 2.141 -4.834 3.638 1.00 2.20 C ATOM 778 CD GLU A 53 3.267 -3.931 4.103 1.00 62.15 C ATOM 779 OE1 GLU A 53 4.149 -3.608 3.280 1.00 30.34 O ATOM 780 OE2 GLU A 53 3.266 -3.546 5.292 1.00 35.21 O ATOM 0 H GLU A 53 -1.456 -3.825 3.810 1.00 41.33 H new ATOM 0 HA GLU A 53 1.142 -2.760 4.704 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.193 -4.755 2.758 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.342 -3.631 2.060 1.00 12.24 H new ATOM 0 HG2 GLU A 53 1.761 -5.402 4.487 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.532 -5.556 2.921 1.00 2.20 H new ATOM 787 N PHE A 54 1.425 -1.029 2.775 1.00 62.12 N ATOM 788 CA PHE A 54 1.425 0.206 2.004 1.00 52.31 C ATOM 789 C PHE A 54 1.767 -0.071 0.544 1.00 20.21 C ATOM 790 O PHE A 54 2.938 -0.179 0.180 1.00 71.11 O ATOM 791 CB PHE A 54 2.422 1.203 2.595 1.00 31.23 C ATOM 792 CG PHE A 54 1.822 2.112 3.631 1.00 44.21 C ATOM 793 CD1 PHE A 54 1.013 1.601 4.633 1.00 53.04 C ATOM 794 CD2 PHE A 54 2.067 3.475 3.602 1.00 60.55 C ATOM 795 CE1 PHE A 54 0.459 2.433 5.586 1.00 20.43 C ATOM 796 CE2 PHE A 54 1.515 4.313 4.552 1.00 31.14 C ATOM 797 CZ PHE A 54 0.710 3.791 5.546 1.00 5.43 C ATOM 0 H PHE A 54 2.352 -1.353 3.052 1.00 62.12 H new ATOM 0 HA PHE A 54 0.425 0.637 2.051 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.251 0.654 3.042 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.838 1.808 1.790 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.813 0.540 4.669 1.00 53.04 H new ATOM 0 HD2 PHE A 54 2.697 3.888 2.828 1.00 60.55 H new ATOM 0 HE1 PHE A 54 -0.170 2.022 6.362 1.00 20.43 H new ATOM 0 HE2 PHE A 54 1.713 5.374 4.517 1.00 31.14 H new ATOM 0 HZ PHE A 54 0.278 4.443 6.290 1.00 5.43 H new ATOM 807 N LYS A 55 0.737 -0.188 -0.285 1.00 44.01 N ATOM 808 CA LYS A 55 0.923 -0.457 -1.706 1.00 73.11 C ATOM 809 C LYS A 55 0.714 0.809 -2.529 1.00 63.12 C ATOM 810 O LYS A 55 0.385 1.860 -1.988 1.00 60.32 O ATOM 811 CB LYS A 55 -0.046 -1.549 -2.164 1.00 13.23 C ATOM 812 CG LYS A 55 0.649 -2.814 -2.640 1.00 41.25 C ATOM 813 CD LYS A 55 -0.234 -3.617 -3.584 1.00 62.10 C ATOM 814 CE LYS A 55 0.308 -3.603 -5.005 1.00 31.24 C ATOM 815 NZ LYS A 55 -0.717 -3.152 -5.987 1.00 13.13 N ATOM 0 H LYS A 55 -0.238 -0.101 0.003 1.00 44.01 H new ATOM 0 HA LYS A 55 1.946 -0.800 -1.860 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.715 -1.799 -1.341 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.666 -1.159 -2.971 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.578 -2.551 -3.145 1.00 41.25 H new ATOM 0 HG3 LYS A 55 0.917 -3.428 -1.780 1.00 41.25 H new ATOM 0 HD2 LYS A 55 -0.304 -4.646 -3.231 1.00 62.10 H new ATOM 0 HD3 LYS A 55 -1.244 -3.207 -3.575 1.00 62.10 H new ATOM 0 HE2 LYS A 55 1.175 -2.944 -5.056 1.00 31.24 H new ATOM 0 HE3 LYS A 55 0.652 -4.602 -5.272 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 -0.308 -3.157 -6.943 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -1.533 -3.795 -5.957 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -1.027 -2.188 -5.748 1.00 13.13 H new ATOM 829 N SER A 56 0.909 0.700 -3.839 1.00 61.14 N ATOM 830 CA SER A 56 0.737 1.840 -4.735 1.00 14.20 C ATOM 831 C SER A 56 -0.335 1.546 -5.779 1.00 33.41 C ATOM 832 O SER A 56 -0.384 0.449 -6.335 1.00 61.31 O ATOM 833 CB SER A 56 2.058 2.178 -5.431 1.00 42.24 C ATOM 834 OG SER A 56 2.294 1.313 -6.527 1.00 4.04 O ATOM 0 H SER A 56 1.186 -0.164 -4.304 1.00 61.14 H new ATOM 0 HA SER A 56 0.421 2.695 -4.138 1.00 14.20 H new ATOM 0 HB2 SER A 56 2.036 3.211 -5.778 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.879 2.099 -4.718 1.00 42.24 H new ATOM 0 HG SER A 56 3.143 1.551 -6.955 1.00 4.04 H new ATOM 840 N CYS A 57 -1.192 2.528 -6.048 1.00 64.24 N ATOM 841 CA CYS A 57 -2.252 2.350 -7.035 1.00 63.31 C ATOM 842 C CYS A 57 -2.308 3.536 -7.993 1.00 53.51 C ATOM 843 O CYS A 57 -1.601 4.527 -7.809 1.00 2.13 O ATOM 844 CB CYS A 57 -3.611 2.133 -6.343 1.00 44.32 C ATOM 845 SG CYS A 57 -4.594 3.639 -6.001 1.00 74.43 S ATOM 0 H CYS A 57 -1.174 3.445 -5.602 1.00 64.24 H new ATOM 0 HA CYS A 57 -2.026 1.459 -7.620 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.210 1.467 -6.965 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.436 1.616 -5.399 1.00 44.32 H new ATOM 850 N ARG A 58 -3.150 3.434 -9.013 1.00 31.41 N ATOM 851 CA ARG A 58 -3.289 4.505 -9.990 1.00 62.35 C ATOM 852 C ARG A 58 -4.426 5.446 -9.603 1.00 33.04 C ATOM 853 O ARG A 58 -5.569 5.019 -9.440 1.00 54.43 O ATOM 854 CB ARG A 58 -3.538 3.926 -11.382 1.00 21.10 C ATOM 855 CG ARG A 58 -3.276 4.914 -12.507 1.00 44.23 C ATOM 856 CD ARG A 58 -4.484 5.057 -13.420 1.00 3.11 C ATOM 857 NE ARG A 58 -4.098 5.364 -14.795 1.00 31.04 N ATOM 858 CZ ARG A 58 -3.417 4.531 -15.578 1.00 14.44 C ATOM 859 NH1 ARG A 58 -3.044 3.339 -15.126 1.00 70.32 N ATOM 860 NH2 ARG A 58 -3.107 4.888 -16.817 1.00 52.21 N ATOM 0 H ARG A 58 -3.745 2.623 -9.185 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.359 5.074 -10.005 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -2.902 3.052 -11.522 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -4.571 3.583 -11.444 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -3.021 5.886 -12.086 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -2.416 4.583 -13.090 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -5.062 4.133 -13.404 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -5.133 5.846 -13.041 1.00 3.11 H new ATOM 0 HE ARG A 58 -4.366 6.271 -15.178 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -3.279 3.058 -14.174 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -2.522 2.705 -15.731 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -3.391 5.802 -17.171 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -2.585 4.249 -17.416 1.00 52.21 H new ATOM 874 N SER A 59 -4.102 6.725 -9.453 1.00 52.53 N ATOM 875 CA SER A 59 -5.095 7.727 -9.082 1.00 74.44 C ATOM 876 C SER A 59 -5.894 8.184 -10.301 1.00 41.43 C ATOM 877 O SER A 59 -7.045 8.603 -10.179 1.00 4.30 O ATOM 878 CB SER A 59 -4.414 8.928 -8.421 1.00 45.24 C ATOM 879 OG SER A 59 -4.908 9.135 -7.109 1.00 1.43 O ATOM 0 H SER A 59 -3.160 7.093 -9.582 1.00 52.53 H new ATOM 0 HA SER A 59 -5.785 7.272 -8.371 1.00 74.44 H new ATOM 0 HB2 SER A 59 -3.337 8.766 -8.386 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.582 9.822 -9.022 1.00 45.24 H new ATOM 0 HG SER A 59 -4.174 9.417 -6.524 1.00 1.43 H new