USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=13 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 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= 0.0201 K(o=0.02,f=-0.86) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 169:sc= 1.04 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -152:sc= 0.177 (180deg=0.0521) 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 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -1.58 X(o=-1.6,f=-1.7!) 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 -162:sc= 0.827 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.650 -9.139 2.753 1.00 12.34 N ATOM 83 CA PHE A 7 8.575 -9.042 1.770 1.00 72.33 C ATOM 84 C PHE A 7 7.269 -8.612 2.433 1.00 64.42 C ATOM 85 O PHE A 7 7.149 -8.629 3.658 1.00 12.34 O ATOM 86 CB PHE A 7 8.377 -10.380 1.048 1.00 10.32 C ATOM 87 CG PHE A 7 8.819 -11.577 1.844 1.00 63.12 C ATOM 88 CD1 PHE A 7 8.046 -12.053 2.890 1.00 14.34 C ATOM 89 CD2 PHE A 7 10.008 -12.223 1.544 1.00 51.23 C ATOM 90 CE1 PHE A 7 8.450 -13.153 3.623 1.00 1.23 C ATOM 91 CE2 PHE A 7 10.417 -13.323 2.274 1.00 21.01 C ATOM 92 CZ PHE A 7 9.636 -13.789 3.314 1.00 33.20 C ATOM 0 HA PHE A 7 8.860 -8.286 1.038 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.322 -10.493 0.797 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.928 -10.359 0.108 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.117 -11.559 3.136 1.00 14.34 H new ATOM 0 HD2 PHE A 7 10.621 -11.863 0.731 1.00 51.23 H new ATOM 0 HE1 PHE A 7 7.839 -13.515 4.437 1.00 1.23 H new ATOM 0 HE2 PHE A 7 11.346 -13.818 2.032 1.00 21.01 H new ATOM 0 HZ PHE A 7 9.953 -14.650 3.885 1.00 33.20 H new ATOM 102 N PRO A 8 6.269 -8.220 1.625 1.00 43.45 N ATOM 103 CA PRO A 8 4.969 -7.784 2.127 1.00 73.54 C ATOM 104 C PRO A 8 4.011 -8.951 2.332 1.00 53.23 C ATOM 105 O PRO A 8 4.419 -10.113 2.303 1.00 60.40 O ATOM 106 CB PRO A 8 4.476 -6.885 0.999 1.00 63.11 C ATOM 107 CG PRO A 8 5.013 -7.524 -0.237 1.00 22.45 C ATOM 108 CD PRO A 8 6.324 -8.169 0.150 1.00 2.34 C ATOM 0 HA PRO A 8 5.032 -7.297 3.100 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.388 -6.831 0.979 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.844 -5.865 1.112 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.315 -8.266 -0.625 1.00 22.45 H new ATOM 0 HG3 PRO A 8 5.162 -6.784 -1.023 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.423 -9.165 -0.281 1.00 2.34 H new ATOM 0 HD3 PRO A 8 7.176 -7.585 -0.199 1.00 2.34 H new ATOM 116 N CYS A 9 2.735 -8.639 2.528 1.00 73.50 N ATOM 117 CA CYS A 9 1.724 -9.669 2.723 1.00 71.31 C ATOM 118 C CYS A 9 0.879 -9.838 1.464 1.00 50.22 C ATOM 119 O CYS A 9 0.354 -10.917 1.200 1.00 63.45 O ATOM 120 CB CYS A 9 0.831 -9.332 3.924 1.00 35.35 C ATOM 121 SG CYS A 9 -0.340 -7.962 3.644 1.00 61.45 S ATOM 0 H CYS A 9 2.378 -7.684 2.556 1.00 73.50 H new ATOM 0 HA CYS A 9 2.234 -10.611 2.926 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.267 -10.223 4.201 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.467 -9.080 4.773 1.00 35.35 H new ATOM 126 N TRP A 10 0.754 -8.763 0.691 1.00 35.33 N ATOM 127 CA TRP A 10 -0.026 -8.795 -0.540 1.00 21.04 C ATOM 128 C TRP A 10 0.673 -9.622 -1.616 1.00 44.23 C ATOM 129 O TRP A 10 0.067 -9.980 -2.626 1.00 71.43 O ATOM 130 CB TRP A 10 -0.270 -7.374 -1.053 1.00 52.13 C ATOM 131 CG TRP A 10 0.970 -6.535 -1.120 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.465 -5.720 -0.142 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.867 -6.420 -2.230 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.617 -5.108 -0.576 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.883 -5.522 -1.855 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.907 -6.992 -3.503 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.930 -5.184 -2.710 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.946 -6.655 -4.351 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.945 -5.758 -3.952 1.00 22.11 C ATOM 0 H TRP A 10 1.183 -7.860 0.896 1.00 35.33 H new ATOM 0 HA TRP A 10 -0.984 -9.265 -0.315 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -0.716 -7.428 -2.046 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -0.995 -6.883 -0.404 1.00 52.13 H new ATOM 0 HD1 TRP A 10 1.017 -5.577 0.830 1.00 32.30 H new ATOM 0 HE1 TRP A 10 3.181 -4.453 -0.035 1.00 32.22 H new ATOM 0 HE3 TRP A 10 1.141 -7.685 -3.819 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.702 -4.494 -2.403 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.988 -7.091 -5.338 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.743 -5.515 -4.638 1.00 22.11 H new ATOM 150 N LEU A 11 1.950 -9.921 -1.398 1.00 50.21 N ATOM 151 CA LEU A 11 2.723 -10.705 -2.352 1.00 53.45 C ATOM 152 C LEU A 11 2.550 -12.202 -2.107 1.00 25.11 C ATOM 153 O LEU A 11 2.750 -13.013 -3.010 1.00 5.44 O ATOM 154 CB LEU A 11 4.202 -10.322 -2.274 1.00 42.15 C ATOM 155 CG LEU A 11 4.585 -9.084 -3.088 1.00 3.45 C ATOM 156 CD1 LEU A 11 6.055 -8.740 -2.881 1.00 40.54 C ATOM 157 CD2 LEU A 11 4.289 -9.308 -4.563 1.00 3.13 C ATOM 0 H LEU A 11 2.470 -9.632 -0.569 1.00 50.21 H new ATOM 0 HA LEU A 11 2.350 -10.483 -3.352 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.464 -10.149 -1.230 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.801 -11.166 -2.618 1.00 42.15 H new ATOM 0 HG LEU A 11 3.986 -8.242 -2.740 1.00 3.45 H new ATOM 0 HD11 LEU A 11 6.308 -7.857 -3.468 1.00 40.54 H new ATOM 0 HD12 LEU A 11 6.236 -8.538 -1.825 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.673 -9.578 -3.202 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.567 -8.419 -5.129 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.863 -10.162 -4.924 1.00 3.13 H new ATOM 0 HD23 LEU A 11 3.225 -9.504 -4.695 1.00 3.13 H new ATOM 169 N VAL A 12 2.173 -12.561 -0.883 1.00 72.05 N ATOM 170 CA VAL A 12 1.970 -13.962 -0.528 1.00 61.41 C ATOM 171 C VAL A 12 0.557 -14.209 0.002 1.00 70.23 C ATOM 172 O VAL A 12 0.196 -15.341 0.320 1.00 21.03 O ATOM 173 CB VAL A 12 2.991 -14.429 0.527 1.00 12.31 C ATOM 174 CG1 VAL A 12 4.404 -14.368 -0.034 1.00 64.41 C ATOM 175 CG2 VAL A 12 2.875 -13.594 1.793 1.00 31.11 C ATOM 0 H VAL A 12 2.002 -11.903 -0.122 1.00 72.05 H new ATOM 0 HA VAL A 12 2.112 -14.537 -1.443 1.00 61.41 H new ATOM 0 HB VAL A 12 2.771 -15.465 0.784 1.00 12.31 H new ATOM 0 HG11 VAL A 12 5.112 -14.701 0.725 1.00 64.41 H new ATOM 0 HG12 VAL A 12 4.477 -15.016 -0.908 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.637 -13.343 -0.322 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.605 -13.940 2.525 1.00 31.11 H new ATOM 0 HG22 VAL A 12 3.066 -12.547 1.557 1.00 31.11 H new ATOM 0 HG23 VAL A 12 1.871 -13.696 2.205 1.00 31.11 H new ATOM 185 N GLU A 13 -0.241 -13.145 0.093 1.00 30.51 N ATOM 186 CA GLU A 13 -1.614 -13.256 0.581 1.00 62.23 C ATOM 187 C GLU A 13 -2.554 -12.392 -0.249 1.00 71.05 C ATOM 188 O GLU A 13 -2.112 -11.571 -1.054 1.00 13.44 O ATOM 189 CB GLU A 13 -1.704 -12.824 2.049 1.00 35.34 C ATOM 190 CG GLU A 13 -0.763 -13.575 2.976 1.00 12.21 C ATOM 191 CD GLU A 13 0.020 -12.653 3.890 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.570 -12.149 4.869 1.00 73.20 O ATOM 193 OE2 GLU A 13 1.221 -12.436 3.629 1.00 73.11 O ATOM 0 H GLU A 13 0.040 -12.199 -0.164 1.00 30.51 H new ATOM 0 HA GLU A 13 -1.912 -14.301 0.492 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.489 -11.758 2.117 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.728 -12.965 2.396 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.339 -14.276 3.581 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.067 -14.165 2.380 1.00 12.21 H new ATOM 200 N GLU A 14 -3.853 -12.567 -0.035 1.00 64.30 N ATOM 201 CA GLU A 14 -4.853 -11.788 -0.750 1.00 13.44 C ATOM 202 C GLU A 14 -5.075 -10.458 -0.045 1.00 41.45 C ATOM 203 O GLU A 14 -5.323 -10.420 1.159 1.00 52.02 O ATOM 204 CB GLU A 14 -6.171 -12.555 -0.842 1.00 52.51 C ATOM 205 CG GLU A 14 -6.002 -14.016 -1.226 1.00 60.12 C ATOM 206 CD GLU A 14 -5.157 -14.199 -2.472 1.00 4.11 C ATOM 207 OE1 GLU A 14 -3.944 -13.905 -2.415 1.00 61.43 O ATOM 208 OE2 GLU A 14 -5.707 -14.637 -3.504 1.00 13.01 O ATOM 0 H GLU A 14 -4.237 -13.241 0.627 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.490 -11.603 -1.761 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -6.682 -12.498 0.119 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.814 -12.068 -1.575 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -5.542 -14.554 -0.397 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -6.984 -14.461 -1.389 1.00 60.12 H new ATOM 215 N PHE A 15 -4.973 -9.370 -0.795 1.00 62.02 N ATOM 216 CA PHE A 15 -5.149 -8.038 -0.228 1.00 62.31 C ATOM 217 C PHE A 15 -6.401 -7.359 -0.767 1.00 64.22 C ATOM 218 O PHE A 15 -6.850 -7.642 -1.878 1.00 62.13 O ATOM 219 CB PHE A 15 -3.915 -7.176 -0.512 1.00 15.21 C ATOM 220 CG PHE A 15 -3.829 -6.681 -1.929 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.533 -5.557 -2.327 1.00 73.42 C ATOM 222 CD2 PHE A 15 -3.045 -7.341 -2.861 1.00 11.34 C ATOM 223 CE1 PHE A 15 -4.457 -5.098 -3.627 1.00 0.35 C ATOM 224 CE2 PHE A 15 -2.964 -6.887 -4.165 1.00 35.01 C ATOM 225 CZ PHE A 15 -3.672 -5.764 -4.548 1.00 31.13 C ATOM 0 H PHE A 15 -4.770 -9.382 -1.795 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.270 -8.149 0.850 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -3.920 -6.319 0.162 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -3.020 -7.755 -0.285 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -5.149 -5.033 -1.612 1.00 73.42 H new ATOM 0 HD2 PHE A 15 -2.491 -8.220 -2.566 1.00 11.34 H new ATOM 0 HE1 PHE A 15 -5.011 -4.219 -3.923 1.00 0.35 H new ATOM 0 HE2 PHE A 15 -2.349 -7.409 -4.882 1.00 35.01 H new ATOM 0 HZ PHE A 15 -3.612 -5.408 -5.566 1.00 31.13 H new ATOM 235 N VAL A 16 -6.957 -6.457 0.034 1.00 2.41 N ATOM 236 CA VAL A 16 -8.154 -5.724 -0.350 1.00 31.43 C ATOM 237 C VAL A 16 -7.967 -4.228 -0.128 1.00 22.11 C ATOM 238 O VAL A 16 -7.718 -3.785 0.993 1.00 75.14 O ATOM 239 CB VAL A 16 -9.385 -6.196 0.448 1.00 42.12 C ATOM 240 CG1 VAL A 16 -9.874 -7.540 -0.069 1.00 43.11 C ATOM 241 CG2 VAL A 16 -9.061 -6.273 1.933 1.00 44.24 C ATOM 0 H VAL A 16 -6.595 -6.216 0.957 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.321 -5.920 -1.409 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.185 -5.468 0.311 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.744 -7.857 0.507 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.149 -7.448 -1.120 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -9.081 -8.280 0.035 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -9.942 -6.608 2.481 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.245 -6.978 2.091 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.763 -5.288 2.292 1.00 44.24 H new ATOM 251 N VAL A 17 -8.082 -3.452 -1.201 1.00 45.11 N ATOM 252 CA VAL A 17 -7.917 -2.006 -1.112 1.00 30.33 C ATOM 253 C VAL A 17 -8.923 -1.396 -0.143 1.00 63.52 C ATOM 254 O VAL A 17 -10.045 -1.065 -0.524 1.00 3.11 O ATOM 255 CB VAL A 17 -8.076 -1.331 -2.488 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.710 0.144 -2.404 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.227 -2.041 -3.531 1.00 3.11 C ATOM 0 H VAL A 17 -8.288 -3.798 -2.138 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.906 -1.829 -0.745 1.00 30.33 H new ATOM 0 HB VAL A 17 -9.120 -1.405 -2.792 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.828 0.605 -3.385 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.365 0.641 -1.688 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.675 0.244 -2.079 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.352 -1.551 -4.497 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.179 -2.000 -3.236 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.542 -3.082 -3.609 1.00 3.11 H new ATOM 267 N ALA A 18 -8.507 -1.239 1.109 1.00 24.25 N ATOM 268 CA ALA A 18 -9.366 -0.654 2.129 1.00 24.50 C ATOM 269 C ALA A 18 -9.290 0.867 2.081 1.00 10.51 C ATOM 270 O ALA A 18 -10.239 1.563 2.444 1.00 72.45 O ATOM 271 CB ALA A 18 -8.974 -1.164 3.509 1.00 51.34 C ATOM 0 H ALA A 18 -7.581 -1.509 1.441 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.395 -0.954 1.929 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.625 -0.718 4.260 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -9.076 -2.249 3.539 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -7.939 -0.891 3.717 1.00 51.34 H new ATOM 277 N GLU A 19 -8.150 1.374 1.622 1.00 44.14 N ATOM 278 CA GLU A 19 -7.933 2.809 1.512 1.00 31.20 C ATOM 279 C GLU A 19 -7.213 3.140 0.210 1.00 13.33 C ATOM 280 O GLU A 19 -6.070 2.732 0.004 1.00 51.44 O ATOM 281 CB GLU A 19 -7.115 3.314 2.702 1.00 2.32 C ATOM 282 CG GLU A 19 -7.652 2.856 4.049 1.00 73.04 C ATOM 283 CD GLU A 19 -7.738 3.985 5.058 1.00 2.05 C ATOM 284 OE1 GLU A 19 -6.765 4.759 5.168 1.00 60.55 O ATOM 285 OE2 GLU A 19 -8.781 4.095 5.737 1.00 12.41 O ATOM 0 H GLU A 19 -7.359 0.806 1.319 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.904 3.305 1.513 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -6.085 2.972 2.596 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -7.093 4.404 2.681 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.642 2.420 3.912 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -7.009 2.069 4.444 1.00 73.04 H new ATOM 292 N GLU A 20 -7.884 3.880 -0.667 1.00 40.43 N ATOM 293 CA GLU A 20 -7.298 4.262 -1.950 1.00 21.44 C ATOM 294 C GLU A 20 -5.897 4.827 -1.752 1.00 4.42 C ATOM 295 O GLU A 20 -5.527 5.209 -0.641 1.00 22.04 O ATOM 296 CB GLU A 20 -8.185 5.290 -2.654 1.00 70.02 C ATOM 297 CG GLU A 20 -9.604 4.803 -2.905 1.00 42.32 C ATOM 298 CD GLU A 20 -9.680 3.765 -4.007 1.00 42.34 C ATOM 299 OE1 GLU A 20 -8.844 2.837 -4.008 1.00 64.14 O ATOM 300 OE2 GLU A 20 -10.575 3.882 -4.872 1.00 12.54 O ATOM 0 H GLU A 20 -8.831 4.227 -0.515 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.228 3.371 -2.574 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.223 6.197 -2.051 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.729 5.559 -3.607 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -10.007 4.380 -1.985 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -10.234 5.653 -3.168 1.00 42.32 H new ATOM 307 N CYS A 21 -5.111 4.866 -2.822 1.00 30.53 N ATOM 308 CA CYS A 21 -3.749 5.371 -2.731 1.00 64.42 C ATOM 309 C CYS A 21 -3.702 6.882 -2.912 1.00 40.01 C ATOM 310 O CYS A 21 -4.450 7.450 -3.709 1.00 62.45 O ATOM 311 CB CYS A 21 -2.840 4.676 -3.748 1.00 45.44 C ATOM 312 SG CYS A 21 -3.192 5.074 -5.488 1.00 71.30 S ATOM 0 H CYS A 21 -5.391 4.557 -3.753 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.381 5.144 -1.730 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.806 4.943 -3.531 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.925 3.598 -3.613 1.00 45.44 H new ATOM 317 N SER A 22 -2.821 7.529 -2.154 1.00 65.32 N ATOM 318 CA SER A 22 -2.675 8.980 -2.213 1.00 10.12 C ATOM 319 C SER A 22 -1.207 9.389 -2.308 1.00 65.14 C ATOM 320 O SER A 22 -0.311 8.589 -2.047 1.00 32.50 O ATOM 321 CB SER A 22 -3.318 9.629 -0.985 1.00 25.22 C ATOM 322 OG SER A 22 -4.674 9.958 -1.234 1.00 65.11 O ATOM 0 H SER A 22 -2.197 7.070 -1.491 1.00 65.32 H new ATOM 0 HA SER A 22 -3.183 9.328 -3.112 1.00 10.12 H new ATOM 0 HB2 SER A 22 -3.255 8.949 -0.136 1.00 25.22 H new ATOM 0 HB3 SER A 22 -2.766 10.529 -0.714 1.00 25.22 H new ATOM 0 HG SER A 22 -5.063 10.370 -0.434 1.00 65.11 H new ATOM 328 N PRO A 23 -0.948 10.653 -2.688 1.00 12.03 N ATOM 329 CA PRO A 23 0.413 11.182 -2.830 1.00 21.13 C ATOM 330 C PRO A 23 1.318 10.826 -1.657 1.00 45.21 C ATOM 331 O PRO A 23 0.848 10.507 -0.565 1.00 51.53 O ATOM 332 CB PRO A 23 0.192 12.691 -2.899 1.00 35.35 C ATOM 333 CG PRO A 23 -1.161 12.842 -3.504 1.00 55.13 C ATOM 334 CD PRO A 23 -1.969 11.671 -3.009 1.00 54.30 C ATOM 0 HA PRO A 23 0.920 10.764 -3.700 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.237 13.145 -1.909 1.00 35.35 H new ATOM 0 HB3 PRO A 23 0.955 13.177 -3.507 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.619 13.786 -3.207 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -1.104 12.845 -4.592 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.561 11.935 -2.133 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.665 11.315 -3.769 1.00 54.30 H new ATOM 342 N CYS A 24 2.625 10.887 -1.897 1.00 64.21 N ATOM 343 CA CYS A 24 3.615 10.576 -0.875 1.00 41.12 C ATOM 344 C CYS A 24 4.410 11.822 -0.498 1.00 42.30 C ATOM 345 O CYS A 24 5.125 12.387 -1.327 1.00 75.22 O ATOM 346 CB CYS A 24 4.560 9.483 -1.375 1.00 22.43 C ATOM 347 SG CYS A 24 3.720 7.956 -1.901 1.00 62.54 S ATOM 0 H CYS A 24 3.023 11.151 -2.798 1.00 64.21 H new ATOM 0 HA CYS A 24 3.093 10.218 0.012 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.139 9.873 -2.212 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.269 9.241 -0.583 1.00 22.43 H new ATOM 352 N SER A 25 4.278 12.248 0.754 1.00 62.44 N ATOM 353 CA SER A 25 4.982 13.432 1.240 1.00 2.22 C ATOM 354 C SER A 25 6.479 13.335 0.960 1.00 70.25 C ATOM 355 O SER A 25 6.960 12.324 0.448 1.00 14.45 O ATOM 356 CB SER A 25 4.745 13.610 2.741 1.00 74.44 C ATOM 357 OG SER A 25 3.606 14.417 2.985 1.00 60.02 O ATOM 0 H SER A 25 3.690 11.792 1.452 1.00 62.44 H new ATOM 0 HA SER A 25 4.589 14.298 0.708 1.00 2.22 H new ATOM 0 HB2 SER A 25 4.611 12.635 3.209 1.00 74.44 H new ATOM 0 HB3 SER A 25 5.623 14.066 3.199 1.00 74.44 H new ATOM 0 HG SER A 25 3.475 14.514 3.951 1.00 60.02 H new ATOM 363 N ASN A 26 7.208 14.394 1.297 1.00 2.45 N ATOM 364 CA ASN A 26 8.652 14.429 1.081 1.00 61.34 C ATOM 365 C ASN A 26 9.334 13.241 1.751 1.00 52.52 C ATOM 366 O ASN A 26 10.374 12.769 1.291 1.00 3.14 O ATOM 367 CB ASN A 26 9.236 15.737 1.621 1.00 2.43 C ATOM 368 CG ASN A 26 8.665 16.956 0.924 1.00 24.53 C ATOM 369 OD1 ASN A 26 7.546 17.381 1.210 1.00 4.30 O ATOM 370 ND2 ASN A 26 9.433 17.525 0.002 1.00 71.53 N ATOM 0 H ASN A 26 6.824 15.239 1.720 1.00 2.45 H new ATOM 0 HA ASN A 26 8.835 14.370 0.008 1.00 61.34 H new ATOM 0 HB2 ASN A 26 9.037 15.807 2.690 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.319 15.726 1.499 1.00 2.43 H new ATOM 0 HD21 ASN A 26 9.101 18.348 -0.501 1.00 71.53 H new ATOM 0 HD22 ASN A 26 10.355 17.139 -0.203 1.00 71.53 H new ATOM 377 N PHE A 27 8.741 12.760 2.838 1.00 41.14 N ATOM 378 CA PHE A 27 9.290 11.625 3.570 1.00 41.32 C ATOM 379 C PHE A 27 8.599 10.329 3.161 1.00 71.23 C ATOM 380 O PHE A 27 9.220 9.267 3.126 1.00 42.14 O ATOM 381 CB PHE A 27 9.142 11.843 5.077 1.00 24.41 C ATOM 382 CG PHE A 27 10.121 11.051 5.897 1.00 14.35 C ATOM 383 CD1 PHE A 27 11.463 11.016 5.554 1.00 64.20 C ATOM 384 CD2 PHE A 27 9.699 10.342 7.009 1.00 4.42 C ATOM 385 CE1 PHE A 27 12.366 10.290 6.306 1.00 5.30 C ATOM 386 CE2 PHE A 27 10.597 9.612 7.766 1.00 72.30 C ATOM 387 CZ PHE A 27 11.932 9.587 7.414 1.00 64.12 C ATOM 0 H PHE A 27 7.880 13.139 3.232 1.00 41.14 H new ATOM 0 HA PHE A 27 10.349 11.544 3.325 1.00 41.32 H new ATOM 0 HB2 PHE A 27 9.270 12.903 5.297 1.00 24.41 H new ATOM 0 HB3 PHE A 27 8.129 11.575 5.377 1.00 24.41 H new ATOM 0 HD1 PHE A 27 11.807 11.563 4.689 1.00 64.20 H new ATOM 0 HD2 PHE A 27 8.656 10.359 7.288 1.00 4.42 H new ATOM 0 HE1 PHE A 27 13.410 10.272 6.029 1.00 5.30 H new ATOM 0 HE2 PHE A 27 10.255 9.063 8.631 1.00 72.30 H new ATOM 0 HZ PHE A 27 12.636 9.019 8.004 1.00 64.12 H new ATOM 397 N ARG A 28 7.309 10.424 2.851 1.00 22.22 N ATOM 398 CA ARG A 28 6.533 9.258 2.444 1.00 53.32 C ATOM 399 C ARG A 28 7.072 8.669 1.144 1.00 23.30 C ATOM 400 O ARG A 28 7.195 7.453 1.007 1.00 30.43 O ATOM 401 CB ARG A 28 5.059 9.631 2.277 1.00 15.32 C ATOM 402 CG ARG A 28 4.105 8.517 2.678 1.00 53.34 C ATOM 403 CD ARG A 28 2.697 8.774 2.167 1.00 33.12 C ATOM 404 NE ARG A 28 2.231 10.120 2.493 1.00 10.41 N ATOM 405 CZ ARG A 28 0.983 10.539 2.299 1.00 5.44 C ATOM 406 NH1 ARG A 28 0.073 9.722 1.783 1.00 3.24 N ATOM 407 NH2 ARG A 28 0.643 11.779 2.624 1.00 51.31 N ATOM 0 H ARG A 28 6.780 11.296 2.874 1.00 22.22 H new ATOM 0 HA ARG A 28 6.623 8.504 3.226 1.00 53.32 H new ATOM 0 HB2 ARG A 28 4.846 10.516 2.877 1.00 15.32 H new ATOM 0 HB3 ARG A 28 4.875 9.900 1.237 1.00 15.32 H new ATOM 0 HG2 ARG A 28 4.468 7.568 2.284 1.00 53.34 H new ATOM 0 HG3 ARG A 28 4.087 8.426 3.764 1.00 53.34 H new ATOM 0 HD2 ARG A 28 2.673 8.634 1.086 1.00 33.12 H new ATOM 0 HD3 ARG A 28 2.016 8.041 2.598 1.00 33.12 H new ATOM 0 HE ARG A 28 2.901 10.777 2.893 1.00 10.41 H new ATOM 0 HH11 ARG A 28 0.329 8.767 1.533 1.00 3.24 H new ATOM 0 HH12 ARG A 28 -0.882 10.049 1.637 1.00 3.24 H new ATOM 0 HH21 ARG A 28 1.338 12.411 3.022 1.00 51.31 H new ATOM 0 HH22 ARG A 28 -0.313 12.101 2.476 1.00 51.31 H new ATOM 421 N ALA A 29 7.390 9.540 0.194 1.00 64.15 N ATOM 422 CA ALA A 29 7.913 9.107 -1.097 1.00 43.54 C ATOM 423 C ALA A 29 9.368 8.663 -0.985 1.00 41.43 C ATOM 424 O ALA A 29 9.840 7.846 -1.776 1.00 0.32 O ATOM 425 CB ALA A 29 7.777 10.222 -2.122 1.00 22.10 C ATOM 0 H ALA A 29 7.295 10.551 0.293 1.00 64.15 H new ATOM 0 HA ALA A 29 7.326 8.250 -1.427 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.171 9.885 -3.081 1.00 22.10 H new ATOM 0 HB2 ALA A 29 6.726 10.486 -2.235 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.337 11.095 -1.786 1.00 22.10 H new ATOM 431 N LYS A 30 10.077 9.209 -0.002 1.00 63.32 N ATOM 432 CA LYS A 30 11.481 8.870 0.206 1.00 21.21 C ATOM 433 C LYS A 30 11.624 7.599 1.040 1.00 71.31 C ATOM 434 O LYS A 30 12.614 6.878 0.923 1.00 20.25 O ATOM 435 CB LYS A 30 12.209 10.027 0.893 1.00 54.31 C ATOM 436 CG LYS A 30 12.710 11.088 -0.072 1.00 43.22 C ATOM 437 CD LYS A 30 13.077 12.372 0.653 1.00 73.04 C ATOM 438 CE LYS A 30 12.680 13.600 -0.150 1.00 54.22 C ATOM 439 NZ LYS A 30 13.480 13.729 -1.399 1.00 13.54 N ATOM 0 H LYS A 30 9.703 9.887 0.662 1.00 63.32 H new ATOM 0 HA LYS A 30 11.931 8.691 -0.771 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.536 10.492 1.614 1.00 54.31 H new ATOM 0 HB3 LYS A 30 13.054 9.631 1.455 1.00 54.31 H new ATOM 0 HG2 LYS A 30 13.580 10.711 -0.609 1.00 43.22 H new ATOM 0 HG3 LYS A 30 11.941 11.296 -0.816 1.00 43.22 H new ATOM 0 HD2 LYS A 30 12.583 12.396 1.624 1.00 73.04 H new ATOM 0 HD3 LYS A 30 14.151 12.391 0.841 1.00 73.04 H new ATOM 0 HE2 LYS A 30 11.621 13.543 -0.402 1.00 54.22 H new ATOM 0 HE3 LYS A 30 12.815 14.492 0.461 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 13.179 14.579 -1.918 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 14.489 13.810 -1.158 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 13.332 12.889 -1.994 1.00 13.54 H new ATOM 453 N THR A 31 10.633 7.332 1.885 1.00 61.53 N ATOM 454 CA THR A 31 10.658 6.149 2.739 1.00 13.24 C ATOM 455 C THR A 31 9.939 4.976 2.077 1.00 42.45 C ATOM 456 O THR A 31 10.366 3.828 2.196 1.00 34.10 O ATOM 457 CB THR A 31 10.014 6.458 4.092 1.00 11.02 C ATOM 458 OG1 THR A 31 10.170 5.367 4.982 1.00 32.44 O ATOM 459 CG2 THR A 31 8.535 6.766 3.999 1.00 22.32 C ATOM 0 H THR A 31 9.805 7.917 1.997 1.00 61.53 H new ATOM 0 HA THR A 31 11.700 5.869 2.893 1.00 13.24 H new ATOM 0 HB THR A 31 10.529 7.346 4.459 1.00 11.02 H new ATOM 0 HG1 THR A 31 9.753 5.584 5.842 1.00 32.44 H new ATOM 0 HG21 THR A 31 8.144 6.975 4.995 1.00 22.32 H new ATOM 0 HG22 THR A 31 8.384 7.636 3.359 1.00 22.32 H new ATOM 0 HG23 THR A 31 8.011 5.909 3.576 1.00 22.32 H new ATOM 467 N THR A 32 8.844 5.271 1.384 1.00 45.15 N ATOM 468 CA THR A 32 8.067 4.238 0.710 1.00 43.11 C ATOM 469 C THR A 32 8.459 4.129 -0.764 1.00 2.54 C ATOM 470 O THR A 32 8.349 5.099 -1.515 1.00 63.31 O ATOM 471 CB THR A 32 6.571 4.541 0.827 1.00 61.10 C ATOM 472 OG1 THR A 32 6.182 4.625 2.187 1.00 32.05 O ATOM 473 CG2 THR A 32 5.695 3.499 0.163 1.00 2.45 C ATOM 0 H THR A 32 8.475 6.216 1.275 1.00 45.15 H new ATOM 0 HA THR A 32 8.281 3.286 1.195 1.00 43.11 H new ATOM 0 HB THR A 32 6.428 5.492 0.315 1.00 61.10 H new ATOM 0 HG1 THR A 32 5.223 4.821 2.242 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.647 3.775 0.283 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.936 3.444 -0.898 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.870 2.528 0.626 1.00 2.45 H new ATOM 481 N PRO A 33 8.918 2.942 -1.204 1.00 11.43 N ATOM 482 CA PRO A 33 9.316 2.718 -2.596 1.00 45.13 C ATOM 483 C PRO A 33 8.119 2.552 -3.529 1.00 31.43 C ATOM 484 O PRO A 33 8.282 2.390 -4.737 1.00 12.40 O ATOM 485 CB PRO A 33 10.115 1.420 -2.524 1.00 10.30 C ATOM 486 CG PRO A 33 9.523 0.680 -1.374 1.00 12.03 C ATOM 487 CD PRO A 33 9.079 1.725 -0.384 1.00 41.42 C ATOM 0 HA PRO A 33 9.873 3.563 -3.001 1.00 45.13 H new ATOM 0 HB2 PRO A 33 10.030 0.850 -3.449 1.00 10.30 H new ATOM 0 HB3 PRO A 33 11.176 1.615 -2.367 1.00 10.30 H new ATOM 0 HG2 PRO A 33 8.681 0.068 -1.697 1.00 12.03 H new ATOM 0 HG3 PRO A 33 10.254 0.006 -0.927 1.00 12.03 H new ATOM 0 HD2 PRO A 33 8.145 1.444 0.102 1.00 41.42 H new ATOM 0 HD3 PRO A 33 9.818 1.869 0.404 1.00 41.42 H new ATOM 495 N GLU A 34 6.916 2.597 -2.962 1.00 11.32 N ATOM 496 CA GLU A 34 5.695 2.452 -3.745 1.00 53.25 C ATOM 497 C GLU A 34 5.180 3.813 -4.211 1.00 10.23 C ATOM 498 O GLU A 34 3.977 4.001 -4.397 1.00 54.24 O ATOM 499 CB GLU A 34 4.622 1.735 -2.922 1.00 63.21 C ATOM 500 CG GLU A 34 4.266 0.357 -3.456 1.00 20.42 C ATOM 501 CD GLU A 34 5.053 -0.750 -2.783 1.00 61.21 C ATOM 502 OE1 GLU A 34 6.300 -0.667 -2.768 1.00 71.10 O ATOM 503 OE2 GLU A 34 4.424 -1.701 -2.272 1.00 20.23 O ATOM 0 H GLU A 34 6.762 2.733 -1.963 1.00 11.32 H new ATOM 0 HA GLU A 34 5.925 1.854 -4.627 1.00 53.25 H new ATOM 0 HB2 GLU A 34 4.969 1.638 -1.893 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.722 2.350 -2.899 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.200 0.180 -3.312 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.451 0.328 -4.530 1.00 20.42 H new ATOM 510 N CYS A 35 6.097 4.757 -4.399 1.00 34.03 N ATOM 511 CA CYS A 35 5.740 6.098 -4.845 1.00 51.31 C ATOM 512 C CYS A 35 6.541 6.494 -6.085 1.00 2.43 C ATOM 513 O CYS A 35 6.602 7.669 -6.447 1.00 20.32 O ATOM 514 CB CYS A 35 5.988 7.106 -3.722 1.00 24.41 C ATOM 515 SG CYS A 35 5.242 6.633 -2.129 1.00 51.41 S ATOM 0 H CYS A 35 7.096 4.617 -4.249 1.00 34.03 H new ATOM 0 HA CYS A 35 4.682 6.100 -5.105 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.063 7.228 -3.587 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.593 8.076 -4.024 1.00 24.41 H new ATOM 520 N GLY A 36 7.161 5.507 -6.728 1.00 63.22 N ATOM 521 CA GLY A 36 7.956 5.774 -7.913 1.00 52.33 C ATOM 522 C GLY A 36 7.153 5.736 -9.205 1.00 55.01 C ATOM 523 O GLY A 36 7.328 6.602 -10.062 1.00 64.32 O ATOM 0 H GLY A 36 7.126 4.527 -6.448 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.423 6.754 -7.814 1.00 52.33 H new ATOM 0 HA3 GLY A 36 8.761 5.041 -7.973 1.00 52.33 H new ATOM 527 N PRO A 37 6.273 4.737 -9.386 1.00 73.14 N ATOM 528 CA PRO A 37 5.471 4.612 -10.603 1.00 23.15 C ATOM 529 C PRO A 37 4.250 5.527 -10.612 1.00 63.30 C ATOM 530 O PRO A 37 4.040 6.284 -11.560 1.00 0.41 O ATOM 531 CB PRO A 37 5.046 3.145 -10.588 1.00 62.32 C ATOM 532 CG PRO A 37 5.008 2.765 -9.145 1.00 11.42 C ATOM 533 CD PRO A 37 6.002 3.645 -8.430 1.00 1.33 C ATOM 0 HA PRO A 37 6.034 4.904 -11.490 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.071 3.013 -11.056 1.00 62.32 H new ATOM 0 HB3 PRO A 37 5.752 2.525 -11.140 1.00 62.32 H new ATOM 0 HG2 PRO A 37 4.007 2.903 -8.736 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.262 1.713 -9.017 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.594 4.027 -7.494 1.00 1.33 H new ATOM 0 HD3 PRO A 37 6.912 3.098 -8.182 1.00 1.33 H new ATOM 541 N THR A 38 3.443 5.452 -9.560 1.00 72.51 N ATOM 542 CA THR A 38 2.242 6.275 -9.461 1.00 5.33 C ATOM 543 C THR A 38 2.451 7.437 -8.501 1.00 31.43 C ATOM 544 O THR A 38 1.866 8.507 -8.669 1.00 73.30 O ATOM 545 CB THR A 38 1.050 5.436 -8.988 1.00 71.42 C ATOM 546 OG1 THR A 38 0.000 6.270 -8.529 1.00 73.30 O ATOM 547 CG2 THR A 38 1.391 4.477 -7.870 1.00 44.04 C ATOM 0 H THR A 38 3.597 4.832 -8.765 1.00 72.51 H new ATOM 0 HA THR A 38 2.034 6.672 -10.455 1.00 5.33 H new ATOM 0 HB THR A 38 0.747 4.856 -9.860 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.811 5.735 -8.401 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.500 3.917 -7.587 1.00 44.04 H new ATOM 0 HG22 THR A 38 2.163 3.785 -8.207 1.00 44.04 H new ATOM 0 HG23 THR A 38 1.757 5.037 -7.009 1.00 44.04 H new ATOM 555 N GLY A 39 3.265 7.212 -7.477 1.00 33.13 N ATOM 556 CA GLY A 39 3.507 8.244 -6.488 1.00 62.14 C ATOM 557 C GLY A 39 2.408 8.280 -5.441 1.00 14.14 C ATOM 558 O GLY A 39 2.463 9.064 -4.493 1.00 32.31 O ATOM 0 H GLY A 39 3.761 6.335 -7.314 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.467 8.067 -6.003 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.573 9.214 -6.981 1.00 62.14 H new ATOM 562 N TYR A 40 1.408 7.417 -5.619 1.00 12.43 N ATOM 563 CA TYR A 40 0.284 7.326 -4.701 1.00 72.12 C ATOM 564 C TYR A 40 0.306 5.979 -3.986 1.00 52.23 C ATOM 565 O TYR A 40 0.453 4.937 -4.624 1.00 63.24 O ATOM 566 CB TYR A 40 -1.030 7.485 -5.471 1.00 3.43 C ATOM 567 CG TYR A 40 -1.288 8.891 -5.973 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.336 9.568 -6.726 1.00 11.45 C ATOM 569 CD2 TYR A 40 -2.486 9.537 -5.697 1.00 71.14 C ATOM 570 CE1 TYR A 40 -0.572 10.849 -7.188 1.00 41.14 C ATOM 571 CE2 TYR A 40 -2.729 10.817 -6.156 1.00 4.45 C ATOM 572 CZ TYR A 40 -1.769 11.468 -6.901 1.00 61.44 C ATOM 573 OH TYR A 40 -2.007 12.743 -7.360 1.00 3.50 O ATOM 0 H TYR A 40 1.359 6.765 -6.402 1.00 12.43 H new ATOM 0 HA TYR A 40 0.363 8.123 -3.961 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -1.025 6.803 -6.321 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.855 7.184 -4.826 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.603 9.085 -6.954 1.00 11.45 H new ATOM 0 HD2 TYR A 40 -3.240 9.030 -5.114 1.00 71.14 H new ATOM 0 HE1 TYR A 40 0.178 11.362 -7.771 1.00 41.14 H new ATOM 0 HE2 TYR A 40 -3.666 11.305 -5.932 1.00 4.45 H new ATOM 0 HH TYR A 40 -2.897 13.034 -7.072 1.00 3.50 H new ATOM 583 N VAL A 41 0.170 5.996 -2.663 1.00 42.43 N ATOM 584 CA VAL A 41 0.187 4.758 -1.888 1.00 62.13 C ATOM 585 C VAL A 41 -1.138 4.515 -1.171 1.00 74.32 C ATOM 586 O VAL A 41 -1.659 5.394 -0.485 1.00 3.13 O ATOM 587 CB VAL A 41 1.325 4.755 -0.853 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.677 4.852 -1.542 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.146 5.886 0.149 1.00 64.44 C ATOM 0 H VAL A 41 0.048 6.844 -2.109 1.00 42.43 H new ATOM 0 HA VAL A 41 0.351 3.954 -2.605 1.00 62.13 H new ATOM 0 HB VAL A 41 1.288 3.812 -0.308 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.468 4.848 -0.793 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.807 4.001 -2.211 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.727 5.776 -2.118 1.00 2.21 H new ATOM 0 HG21 VAL A 41 1.962 5.865 0.871 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.151 6.841 -0.376 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.197 5.763 0.670 1.00 64.44 H new ATOM 599 N GLU A 42 -1.670 3.308 -1.340 1.00 61.52 N ATOM 600 CA GLU A 42 -2.933 2.915 -0.722 1.00 3.23 C ATOM 601 C GLU A 42 -2.699 2.035 0.502 1.00 23.24 C ATOM 602 O GLU A 42 -1.565 1.664 0.807 1.00 50.54 O ATOM 603 CB GLU A 42 -3.799 2.159 -1.734 1.00 62.53 C ATOM 604 CG GLU A 42 -3.017 1.167 -2.579 1.00 13.02 C ATOM 605 CD GLU A 42 -3.772 -0.128 -2.811 1.00 72.20 C ATOM 606 OE1 GLU A 42 -4.989 -0.165 -2.537 1.00 2.41 O ATOM 607 OE2 GLU A 42 -3.143 -1.106 -3.268 1.00 31.14 O ATOM 0 H GLU A 42 -1.240 2.577 -1.907 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.446 3.822 -0.403 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.587 1.628 -1.201 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.288 2.878 -2.391 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.781 1.622 -3.541 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -2.069 0.947 -2.089 1.00 13.02 H new ATOM 614 N LYS A 43 -3.785 1.697 1.192 1.00 11.22 N ATOM 615 CA LYS A 43 -3.709 0.851 2.378 1.00 62.41 C ATOM 616 C LYS A 43 -4.496 -0.439 2.164 1.00 53.12 C ATOM 617 O LYS A 43 -5.697 -0.498 2.428 1.00 1.11 O ATOM 618 CB LYS A 43 -4.246 1.595 3.602 1.00 42.13 C ATOM 619 CG LYS A 43 -3.394 1.409 4.847 1.00 13.50 C ATOM 620 CD LYS A 43 -3.804 2.372 5.951 1.00 11.04 C ATOM 621 CE LYS A 43 -3.185 1.986 7.285 1.00 11.11 C ATOM 622 NZ LYS A 43 -1.856 2.626 7.486 1.00 54.40 N ATOM 0 H LYS A 43 -4.729 1.997 0.949 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.663 0.599 2.552 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.311 2.658 3.371 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -5.259 1.252 3.810 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.488 0.383 5.204 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.344 1.565 4.598 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -3.497 3.384 5.685 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -4.890 2.382 6.042 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -3.855 2.278 8.094 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -3.078 0.902 7.335 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -1.273 2.028 8.105 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -1.382 2.739 6.567 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -1.983 3.559 7.927 1.00 54.40 H new ATOM 636 N ILE A 44 -3.810 -1.467 1.676 1.00 32.43 N ATOM 637 CA ILE A 44 -4.441 -2.755 1.418 1.00 61.52 C ATOM 638 C ILE A 44 -4.210 -3.727 2.570 1.00 63.40 C ATOM 639 O ILE A 44 -3.085 -3.895 3.037 1.00 33.33 O ATOM 640 CB ILE A 44 -3.907 -3.385 0.117 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.377 -3.391 0.118 1.00 72.31 C ATOM 642 CG2 ILE A 44 -4.439 -2.632 -1.094 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.776 -4.239 -0.982 1.00 31.45 C ATOM 0 H ILE A 44 -2.816 -1.433 1.451 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.510 -2.568 1.317 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.255 -4.416 0.061 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -2.017 -2.367 0.014 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -2.024 -3.757 1.082 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -4.053 -3.089 -2.005 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.528 -2.675 -1.100 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -4.118 -1.592 -1.046 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.689 -4.197 -0.921 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.106 -5.271 -0.867 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.100 -3.860 -1.951 1.00 31.45 H new ATOM 655 N THR A 45 -5.285 -4.365 3.023 1.00 55.41 N ATOM 656 CA THR A 45 -5.201 -5.323 4.120 1.00 51.25 C ATOM 657 C THR A 45 -5.239 -6.754 3.594 1.00 40.22 C ATOM 658 O THR A 45 -5.984 -7.062 2.664 1.00 1.12 O ATOM 659 CB THR A 45 -6.347 -5.101 5.107 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.558 -3.717 5.328 1.00 3.01 O ATOM 661 CG2 THR A 45 -6.113 -5.750 6.453 1.00 42.42 C ATOM 0 H THR A 45 -6.224 -4.236 2.647 1.00 55.41 H new ATOM 0 HA THR A 45 -4.253 -5.168 4.634 1.00 51.25 H new ATOM 0 HB THR A 45 -7.219 -5.565 4.645 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.296 -3.596 5.961 1.00 3.01 H new ATOM 0 HG21 THR A 45 -6.964 -5.553 7.105 1.00 42.42 H new ATOM 0 HG22 THR A 45 -5.997 -6.826 6.323 1.00 42.42 H new ATOM 0 HG23 THR A 45 -5.209 -5.339 6.903 1.00 42.42 H new ATOM 669 N CYS A 46 -4.431 -7.624 4.193 1.00 64.32 N ATOM 670 CA CYS A 46 -4.380 -9.020 3.775 1.00 13.53 C ATOM 671 C CYS A 46 -5.284 -9.885 4.639 1.00 55.44 C ATOM 672 O CYS A 46 -5.136 -9.930 5.859 1.00 70.35 O ATOM 673 CB CYS A 46 -2.947 -9.553 3.830 1.00 22.14 C ATOM 674 SG CYS A 46 -1.844 -8.815 2.578 1.00 51.55 S ATOM 0 H CYS A 46 -3.807 -7.389 4.964 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.735 -9.066 2.745 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.536 -9.363 4.821 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -2.965 -10.634 3.694 1.00 22.14 H new ATOM 679 N SER A 47 -6.212 -10.588 3.995 1.00 45.25 N ATOM 680 CA SER A 47 -7.129 -11.468 4.706 1.00 42.35 C ATOM 681 C SER A 47 -6.357 -12.382 5.648 1.00 14.03 C ATOM 682 O SER A 47 -6.877 -12.819 6.676 1.00 21.44 O ATOM 683 CB SER A 47 -7.940 -12.303 3.712 1.00 63.32 C ATOM 684 OG SER A 47 -8.635 -13.348 4.370 1.00 14.35 O ATOM 0 H SER A 47 -6.347 -10.564 2.984 1.00 45.25 H new ATOM 0 HA SER A 47 -7.815 -10.856 5.292 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.650 -11.663 3.189 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.275 -12.723 2.958 1.00 63.32 H new ATOM 0 HG SER A 47 -9.146 -13.865 3.713 1.00 14.35 H new ATOM 690 N SER A 48 -5.104 -12.657 5.294 1.00 3.45 N ATOM 691 CA SER A 48 -4.252 -13.505 6.109 1.00 4.33 C ATOM 692 C SER A 48 -3.639 -12.702 7.250 1.00 11.24 C ATOM 693 O SER A 48 -2.672 -11.964 7.061 1.00 45.14 O ATOM 694 CB SER A 48 -3.149 -14.132 5.256 1.00 32.31 C ATOM 695 OG SER A 48 -2.898 -15.470 5.648 1.00 44.11 O ATOM 0 H SER A 48 -4.660 -12.303 4.447 1.00 3.45 H new ATOM 0 HA SER A 48 -4.863 -14.303 6.531 1.00 4.33 H new ATOM 0 HB2 SER A 48 -3.439 -14.106 4.206 1.00 32.31 H new ATOM 0 HB3 SER A 48 -2.235 -13.545 5.349 1.00 32.31 H new ATOM 0 HG SER A 48 -2.190 -15.848 5.086 1.00 44.11 H new ATOM 701 N SER A 49 -4.222 -12.858 8.431 1.00 21.11 N ATOM 702 CA SER A 49 -3.770 -12.166 9.639 1.00 51.02 C ATOM 703 C SER A 49 -4.193 -10.698 9.641 1.00 25.33 C ATOM 704 O SER A 49 -3.831 -9.948 10.546 1.00 51.41 O ATOM 705 CB SER A 49 -2.247 -12.268 9.797 1.00 14.34 C ATOM 706 OG SER A 49 -1.900 -13.227 10.780 1.00 42.14 O ATOM 0 H SER A 49 -5.024 -13.469 8.583 1.00 21.11 H new ATOM 0 HA SER A 49 -4.247 -12.661 10.485 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.797 -12.541 8.843 1.00 14.34 H new ATOM 0 HB3 SER A 49 -1.841 -11.295 10.074 1.00 14.34 H new ATOM 0 HG SER A 49 -0.924 -13.275 10.861 1.00 42.14 H new ATOM 712 N LYS A 50 -4.945 -10.282 8.623 1.00 72.14 N ATOM 713 CA LYS A 50 -5.384 -8.897 8.526 1.00 20.52 C ATOM 714 C LYS A 50 -4.175 -7.982 8.618 1.00 2.24 C ATOM 715 O LYS A 50 -3.930 -7.351 9.647 1.00 33.43 O ATOM 716 CB LYS A 50 -6.385 -8.572 9.638 1.00 22.21 C ATOM 717 CG LYS A 50 -7.834 -8.594 9.178 1.00 61.25 C ATOM 718 CD LYS A 50 -8.116 -7.488 8.174 1.00 54.41 C ATOM 719 CE LYS A 50 -9.589 -7.434 7.805 1.00 54.43 C ATOM 720 NZ LYS A 50 -9.940 -8.442 6.767 1.00 32.11 N ATOM 0 H LYS A 50 -5.259 -10.882 7.860 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.882 -8.744 7.568 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -6.259 -9.289 10.450 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -6.156 -7.587 10.045 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -8.060 -9.561 8.729 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -8.492 -8.481 10.040 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -7.809 -6.529 8.591 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -7.520 -7.650 7.276 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -10.193 -7.606 8.696 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -9.835 -6.437 7.440 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -10.953 -8.372 6.544 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -9.383 -8.263 5.907 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -9.729 -9.396 7.124 1.00 32.11 H new ATOM 734 N ARG A 51 -3.404 -7.948 7.543 1.00 1.11 N ATOM 735 CA ARG A 51 -2.194 -7.149 7.497 1.00 14.13 C ATOM 736 C ARG A 51 -2.327 -5.981 6.525 1.00 53.14 C ATOM 737 O ARG A 51 -2.372 -6.171 5.310 1.00 22.30 O ATOM 738 CB ARG A 51 -1.018 -8.041 7.103 1.00 42.52 C ATOM 739 CG ARG A 51 -0.877 -9.278 7.973 1.00 52.54 C ATOM 740 CD ARG A 51 0.000 -10.328 7.309 1.00 73.22 C ATOM 741 NE ARG A 51 0.855 -11.016 8.273 1.00 64.03 N ATOM 742 CZ ARG A 51 1.927 -10.467 8.837 1.00 42.13 C ATOM 743 NH1 ARG A 51 2.280 -9.223 8.536 1.00 21.42 N ATOM 744 NH2 ARG A 51 2.650 -11.162 9.704 1.00 50.42 N ATOM 0 H ARG A 51 -3.598 -8.468 6.687 1.00 1.11 H new ATOM 0 HA ARG A 51 -2.020 -6.726 8.487 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -1.138 -8.349 6.064 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.097 -7.460 7.159 1.00 42.52 H new ATOM 0 HG2 ARG A 51 -0.448 -9.000 8.936 1.00 52.54 H new ATOM 0 HG3 ARG A 51 -1.863 -9.699 8.172 1.00 52.54 H new ATOM 0 HD2 ARG A 51 -0.630 -11.056 6.799 1.00 73.22 H new ATOM 0 HD3 ARG A 51 0.620 -9.854 6.548 1.00 73.22 H new ATOM 0 HE ARG A 51 0.616 -11.974 8.529 1.00 64.03 H new ATOM 0 HH11 ARG A 51 1.728 -8.683 7.869 1.00 21.42 H new ATOM 0 HH12 ARG A 51 3.103 -8.807 8.972 1.00 21.42 H new ATOM 0 HH21 ARG A 51 2.384 -12.118 9.939 1.00 50.42 H new ATOM 0 HH22 ARG A 51 3.472 -10.740 10.136 1.00 50.42 H new ATOM 758 N ASN A 52 -2.381 -4.770 7.073 1.00 34.42 N ATOM 759 CA ASN A 52 -2.499 -3.565 6.260 1.00 23.12 C ATOM 760 C ASN A 52 -1.130 -3.123 5.758 1.00 31.12 C ATOM 761 O ASN A 52 -0.332 -2.564 6.510 1.00 2.31 O ATOM 762 CB ASN A 52 -3.151 -2.440 7.065 1.00 20.24 C ATOM 763 CG ASN A 52 -2.352 -2.074 8.300 1.00 4.31 C ATOM 764 OD1 ASN A 52 -1.511 -1.175 8.267 1.00 5.34 O ATOM 765 ND2 ASN A 52 -2.611 -2.773 9.400 1.00 3.21 N ATOM 0 H ASN A 52 -2.345 -4.598 8.078 1.00 34.42 H new ATOM 0 HA ASN A 52 -3.129 -3.792 5.400 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -3.259 -1.560 6.432 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -4.155 -2.744 7.362 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -2.104 -2.573 10.262 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -3.317 -3.509 9.382 1.00 3.21 H new ATOM 772 N GLU A 53 -0.863 -3.382 4.483 1.00 41.33 N ATOM 773 CA GLU A 53 0.412 -3.017 3.880 1.00 4.05 C ATOM 774 C GLU A 53 0.288 -1.726 3.081 1.00 61.35 C ATOM 775 O GLU A 53 -0.814 -1.295 2.740 1.00 75.32 O ATOM 776 CB GLU A 53 0.909 -4.147 2.976 1.00 12.24 C ATOM 777 CG GLU A 53 1.949 -5.039 3.634 1.00 2.20 C ATOM 778 CD GLU A 53 3.134 -4.257 4.167 1.00 62.15 C ATOM 779 OE1 GLU A 53 3.848 -3.633 3.354 1.00 35.21 O ATOM 780 OE2 GLU A 53 3.348 -4.269 5.398 1.00 30.34 O ATOM 0 H GLU A 53 -1.513 -3.844 3.847 1.00 41.33 H new ATOM 0 HA GLU A 53 1.133 -2.855 4.681 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.059 -4.758 2.671 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.333 -3.716 2.069 1.00 12.24 H new ATOM 0 HG2 GLU A 53 1.485 -5.590 4.452 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.300 -5.776 2.912 1.00 2.20 H new ATOM 787 N PHE A 54 1.428 -1.113 2.783 1.00 62.12 N ATOM 788 CA PHE A 54 1.453 0.130 2.021 1.00 52.31 C ATOM 789 C PHE A 54 1.800 -0.140 0.560 1.00 20.21 C ATOM 790 O PHE A 54 2.972 -0.263 0.201 1.00 71.11 O ATOM 791 CB PHE A 54 2.463 1.105 2.627 1.00 31.23 C ATOM 792 CG PHE A 54 1.877 1.998 3.683 1.00 44.21 C ATOM 793 CD1 PHE A 54 1.002 3.016 3.341 1.00 53.04 C ATOM 794 CD2 PHE A 54 2.201 1.817 5.018 1.00 60.55 C ATOM 795 CE1 PHE A 54 0.461 3.838 4.311 1.00 20.43 C ATOM 796 CE2 PHE A 54 1.664 2.637 5.993 1.00 31.14 C ATOM 797 CZ PHE A 54 0.792 3.648 5.638 1.00 5.43 C ATOM 0 H PHE A 54 2.348 -1.457 3.058 1.00 62.12 H new ATOM 0 HA PHE A 54 0.460 0.577 2.065 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.288 0.539 3.059 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.882 1.722 1.832 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.740 3.169 2.305 1.00 53.04 H new ATOM 0 HD2 PHE A 54 2.881 1.026 5.300 1.00 60.55 H new ATOM 0 HE1 PHE A 54 -0.220 4.628 4.032 1.00 20.43 H new ATOM 0 HE2 PHE A 54 1.926 2.488 7.030 1.00 31.14 H new ATOM 0 HZ PHE A 54 0.370 4.289 6.398 1.00 5.43 H new ATOM 807 N LYS A 55 0.773 -0.233 -0.276 1.00 44.01 N ATOM 808 CA LYS A 55 0.964 -0.491 -1.698 1.00 73.11 C ATOM 809 C LYS A 55 0.754 0.782 -2.511 1.00 63.12 C ATOM 810 O LYS A 55 0.417 1.827 -1.963 1.00 60.32 O ATOM 811 CB LYS A 55 -0.003 -1.580 -2.169 1.00 13.23 C ATOM 812 CG LYS A 55 0.692 -2.837 -2.664 1.00 41.25 C ATOM 813 CD LYS A 55 -0.196 -3.632 -3.610 1.00 62.10 C ATOM 814 CE LYS A 55 0.340 -3.611 -5.033 1.00 31.24 C ATOM 815 NZ LYS A 55 -0.701 -3.200 -6.014 1.00 13.13 N ATOM 0 H LYS A 55 -0.202 -0.133 0.007 1.00 44.01 H new ATOM 0 HA LYS A 55 1.988 -0.832 -1.851 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.669 -1.843 -1.347 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.626 -1.180 -2.969 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.617 -2.566 -3.174 1.00 41.25 H new ATOM 0 HG3 LYS A 55 0.968 -3.460 -1.813 1.00 41.25 H new ATOM 0 HD2 LYS A 55 -0.267 -4.663 -3.263 1.00 62.10 H new ATOM 0 HD3 LYS A 55 -1.205 -3.220 -3.595 1.00 62.10 H new ATOM 0 HE2 LYS A 55 1.185 -2.925 -5.092 1.00 31.24 H new ATOM 0 HE3 LYS A 55 0.714 -4.601 -5.294 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 -0.295 -3.199 -6.971 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -1.497 -3.869 -5.976 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -1.040 -2.245 -5.781 1.00 13.13 H new ATOM 829 N SER A 56 0.955 0.685 -3.821 1.00 61.14 N ATOM 830 CA SER A 56 0.781 1.830 -4.709 1.00 14.20 C ATOM 831 C SER A 56 -0.281 1.535 -5.761 1.00 33.41 C ATOM 832 O SER A 56 -0.293 0.455 -6.350 1.00 61.31 O ATOM 833 CB SER A 56 2.105 2.185 -5.391 1.00 42.24 C ATOM 834 OG SER A 56 2.335 1.358 -6.519 1.00 4.04 O ATOM 0 H SER A 56 1.238 -0.174 -4.292 1.00 61.14 H new ATOM 0 HA SER A 56 0.454 2.679 -4.109 1.00 14.20 H new ATOM 0 HB2 SER A 56 2.090 3.230 -5.699 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.925 2.074 -4.681 1.00 42.24 H new ATOM 0 HG SER A 56 3.186 1.605 -6.938 1.00 4.04 H new ATOM 840 N CYS A 57 -1.171 2.495 -6.002 1.00 64.24 N ATOM 841 CA CYS A 57 -2.223 2.306 -6.997 1.00 63.31 C ATOM 842 C CYS A 57 -2.235 3.459 -7.995 1.00 53.51 C ATOM 843 O CYS A 57 -1.559 4.469 -7.797 1.00 2.13 O ATOM 844 CB CYS A 57 -3.596 2.144 -6.318 1.00 44.32 C ATOM 845 SG CYS A 57 -4.554 3.680 -6.045 1.00 74.43 S ATOM 0 H CYS A 57 -1.186 3.399 -5.530 1.00 64.24 H new ATOM 0 HA CYS A 57 -2.013 1.389 -7.547 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.199 1.468 -6.924 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.445 1.659 -5.353 1.00 44.32 H new ATOM 850 N ARG A 58 -3.002 3.305 -9.067 1.00 31.41 N ATOM 851 CA ARG A 58 -3.092 4.338 -10.087 1.00 62.35 C ATOM 852 C ARG A 58 -4.242 5.290 -9.783 1.00 33.04 C ATOM 853 O ARG A 58 -5.392 4.870 -9.659 1.00 54.43 O ATOM 854 CB ARG A 58 -3.280 3.707 -11.467 1.00 21.10 C ATOM 855 CG ARG A 58 -3.018 4.668 -12.615 1.00 44.23 C ATOM 856 CD ARG A 58 -4.197 4.732 -13.573 1.00 3.11 C ATOM 857 NE ARG A 58 -4.497 3.428 -14.160 1.00 31.04 N ATOM 858 CZ ARG A 58 -3.813 2.893 -15.169 1.00 14.44 C ATOM 859 NH1 ARG A 58 -2.790 3.546 -15.706 1.00 70.32 N ATOM 860 NH2 ARG A 58 -4.152 1.702 -15.642 1.00 52.21 N ATOM 0 H ARG A 58 -3.568 2.477 -9.251 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.162 4.906 -10.085 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -2.611 2.851 -11.560 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -4.298 3.326 -11.548 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -2.817 5.663 -12.218 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -2.125 4.354 -13.156 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -5.075 5.102 -13.043 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -3.980 5.446 -14.368 1.00 3.11 H new ATOM 0 HE ARG A 58 -5.277 2.896 -13.774 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -2.524 4.463 -15.346 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -2.269 3.131 -16.479 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -4.937 1.195 -15.233 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -3.628 1.292 -16.415 1.00 52.21 H new ATOM 874 N SER A 59 -3.922 6.570 -9.658 1.00 52.53 N ATOM 875 CA SER A 59 -4.925 7.584 -9.361 1.00 74.44 C ATOM 876 C SER A 59 -5.790 7.878 -10.584 1.00 41.43 C ATOM 877 O SER A 59 -6.934 8.316 -10.456 1.00 4.30 O ATOM 878 CB SER A 59 -4.246 8.867 -8.886 1.00 45.24 C ATOM 879 OG SER A 59 -3.056 8.580 -8.173 1.00 1.43 O ATOM 0 H SER A 59 -2.974 6.932 -9.758 1.00 52.53 H new ATOM 0 HA SER A 59 -5.570 7.201 -8.570 1.00 74.44 H new ATOM 0 HB2 SER A 59 -4.016 9.500 -9.743 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.929 9.429 -8.249 1.00 45.24 H new ATOM 0 HG SER A 59 -2.799 9.360 -7.638 1.00 1.43 H new