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 43 LYS NZ :NH3+ -106:sc= 1.07 (180deg=-0.126) USER MOD Set 1.2: A 52 ASN : amide:sc= -0.513 K(o=0.55,f=-11!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0173 USER MOD Single : A 32 THR OG1 : rot 86:sc= 0.544 USER MOD Single : A 38 THR OG1 : rot -167:sc= 1.22 USER MOD Single : A 40 TYR OH : rot 180:sc= 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 93:sc= 0.764 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -153:sc= 0.285 (180deg=0.0414) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 158:sc= 0.802 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.699 -8.811 2.786 1.00 12.34 N ATOM 83 CA PHE A 7 8.607 -8.845 1.817 1.00 72.33 C ATOM 84 C PHE A 7 7.297 -8.396 2.457 1.00 64.42 C ATOM 85 O PHE A 7 7.192 -8.299 3.680 1.00 12.34 O ATOM 86 CB PHE A 7 8.446 -10.252 1.230 1.00 10.32 C ATOM 87 CG PHE A 7 8.940 -11.350 2.129 1.00 63.12 C ATOM 88 CD1 PHE A 7 8.142 -11.840 3.152 1.00 51.23 C ATOM 89 CD2 PHE A 7 10.202 -11.894 1.952 1.00 14.34 C ATOM 90 CE1 PHE A 7 8.594 -12.849 3.980 1.00 21.01 C ATOM 91 CE2 PHE A 7 10.660 -12.904 2.776 1.00 1.23 C ATOM 92 CZ PHE A 7 9.855 -13.382 3.792 1.00 33.20 C ATOM 0 HA PHE A 7 8.856 -8.154 1.011 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.393 -10.424 1.009 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.983 -10.303 0.283 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.155 -11.428 3.303 1.00 51.23 H new ATOM 0 HD2 PHE A 7 10.836 -11.524 1.160 1.00 14.34 H new ATOM 0 HE1 PHE A 7 7.963 -13.221 4.773 1.00 21.01 H new ATOM 0 HE2 PHE A 7 11.646 -13.319 2.626 1.00 1.23 H new ATOM 0 HZ PHE A 7 10.211 -14.171 4.438 1.00 33.20 H new ATOM 102 N PRO A 8 6.273 -8.113 1.632 1.00 43.45 N ATOM 103 CA PRO A 8 4.966 -7.672 2.110 1.00 73.54 C ATOM 104 C PRO A 8 4.053 -8.845 2.448 1.00 53.23 C ATOM 105 O PRO A 8 4.501 -9.988 2.533 1.00 60.40 O ATOM 106 CB PRO A 8 4.425 -6.908 0.907 1.00 63.11 C ATOM 107 CG PRO A 8 4.968 -7.650 -0.267 1.00 22.45 C ATOM 108 CD PRO A 8 6.309 -8.200 0.158 1.00 2.34 C ATOM 0 HA PRO A 8 5.026 -7.087 3.028 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.335 -6.894 0.901 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.757 -5.870 0.911 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.295 -8.454 -0.563 1.00 22.45 H new ATOM 0 HG3 PRO A 8 5.074 -6.990 -1.128 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.445 -9.228 -0.179 1.00 2.34 H new ATOM 0 HD3 PRO A 8 7.131 -7.617 -0.257 1.00 2.34 H new ATOM 116 N CYS A 9 2.769 -8.558 2.631 1.00 73.50 N ATOM 117 CA CYS A 9 1.797 -9.596 2.947 1.00 71.31 C ATOM 118 C CYS A 9 0.941 -9.920 1.729 1.00 50.22 C ATOM 119 O CYS A 9 0.461 -11.042 1.579 1.00 63.45 O ATOM 120 CB CYS A 9 0.907 -9.166 4.118 1.00 35.35 C ATOM 121 SG CYS A 9 -0.185 -7.751 3.757 1.00 61.45 S ATOM 0 H CYS A 9 2.379 -7.618 2.566 1.00 73.50 H new ATOM 0 HA CYS A 9 2.344 -10.493 3.237 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.293 -10.014 4.422 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.542 -8.911 4.966 1.00 35.35 H new ATOM 126 N TRP A 10 0.752 -8.930 0.860 1.00 35.33 N ATOM 127 CA TRP A 10 -0.049 -9.115 -0.344 1.00 21.04 C ATOM 128 C TRP A 10 0.642 -10.051 -1.327 1.00 44.23 C ATOM 129 O TRP A 10 -0.010 -10.683 -2.158 1.00 71.43 O ATOM 130 CB TRP A 10 -0.337 -7.769 -1.015 1.00 52.13 C ATOM 131 CG TRP A 10 0.857 -6.868 -1.126 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.291 -5.963 -0.200 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.758 -6.772 -2.233 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.409 -5.313 -0.664 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.716 -5.793 -1.909 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.848 -7.422 -3.465 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.751 -5.448 -2.776 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.876 -7.079 -4.325 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.815 -6.100 -3.976 1.00 22.11 C ATOM 0 H TRP A 10 1.142 -7.994 0.968 1.00 35.33 H new ATOM 0 HA TRP A 10 -0.994 -9.569 -0.045 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -0.734 -7.951 -2.014 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.115 -7.254 -0.451 1.00 52.13 H new ATOM 0 HD1 TRP A 10 0.824 -5.784 0.757 1.00 32.30 H new ATOM 0 HE1 TRP A 10 2.926 -4.591 -0.163 1.00 32.22 H new ATOM 0 HE3 TRP A 10 1.129 -8.179 -3.742 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.476 -4.693 -2.510 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.956 -7.574 -5.281 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.606 -5.855 -4.669 1.00 22.11 H new ATOM 150 N LEU A 11 1.963 -10.140 -1.228 1.00 50.21 N ATOM 151 CA LEU A 11 2.734 -11.003 -2.109 1.00 53.45 C ATOM 152 C LEU A 11 2.566 -12.472 -1.728 1.00 25.11 C ATOM 153 O LEU A 11 2.860 -13.366 -2.522 1.00 5.44 O ATOM 154 CB LEU A 11 4.210 -10.607 -2.074 1.00 42.15 C ATOM 155 CG LEU A 11 4.570 -9.411 -2.956 1.00 3.45 C ATOM 156 CD1 LEU A 11 6.038 -9.042 -2.790 1.00 40.54 C ATOM 157 CD2 LEU A 11 4.255 -9.716 -4.413 1.00 3.13 C ATOM 0 H LEU A 11 2.520 -9.625 -0.547 1.00 50.21 H new ATOM 0 HA LEU A 11 2.358 -10.876 -3.124 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.487 -10.379 -1.045 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.810 -11.463 -2.383 1.00 42.15 H new ATOM 0 HG LEU A 11 3.969 -8.558 -2.643 1.00 3.45 H new ATOM 0 HD11 LEU A 11 6.273 -8.189 -3.426 1.00 40.54 H new ATOM 0 HD12 LEU A 11 6.233 -8.783 -1.749 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.661 -9.890 -3.075 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.516 -8.856 -5.029 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.832 -10.583 -4.736 1.00 3.13 H new ATOM 0 HD23 LEU A 11 3.191 -9.928 -4.519 1.00 3.13 H new ATOM 169 N VAL A 12 2.087 -12.717 -0.510 1.00 72.05 N ATOM 170 CA VAL A 12 1.875 -14.079 -0.031 1.00 61.41 C ATOM 171 C VAL A 12 0.464 -14.266 0.533 1.00 70.23 C ATOM 172 O VAL A 12 0.117 -15.350 1.002 1.00 21.03 O ATOM 173 CB VAL A 12 2.901 -14.460 1.053 1.00 12.31 C ATOM 174 CG1 VAL A 12 4.245 -14.792 0.423 1.00 64.41 C ATOM 175 CG2 VAL A 12 3.045 -13.341 2.076 1.00 31.11 C ATOM 0 H VAL A 12 1.839 -11.990 0.162 1.00 72.05 H new ATOM 0 HA VAL A 12 2.003 -14.733 -0.894 1.00 61.41 H new ATOM 0 HB VAL A 12 2.538 -15.348 1.571 1.00 12.31 H new ATOM 0 HG11 VAL A 12 4.957 -15.059 1.204 1.00 64.41 H new ATOM 0 HG12 VAL A 12 4.128 -15.631 -0.263 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.615 -13.925 -0.124 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.774 -13.631 2.832 1.00 31.11 H new ATOM 0 HG22 VAL A 12 3.382 -12.433 1.577 1.00 31.11 H new ATOM 0 HG23 VAL A 12 2.082 -13.157 2.552 1.00 31.11 H new ATOM 185 N GLU A 13 -0.345 -13.208 0.487 1.00 30.51 N ATOM 186 CA GLU A 13 -1.713 -13.266 0.995 1.00 62.23 C ATOM 187 C GLU A 13 -2.659 -12.483 0.091 1.00 71.05 C ATOM 188 O GLU A 13 -2.233 -11.861 -0.882 1.00 13.44 O ATOM 189 CB GLU A 13 -1.784 -12.698 2.416 1.00 35.34 C ATOM 190 CG GLU A 13 -0.888 -13.415 3.411 1.00 12.21 C ATOM 191 CD GLU A 13 -0.011 -12.464 4.202 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.497 -11.903 5.205 1.00 73.11 O ATOM 193 OE2 GLU A 13 1.164 -12.281 3.818 1.00 73.20 O ATOM 0 H GLU A 13 -0.076 -12.302 0.103 1.00 30.51 H new ATOM 0 HA GLU A 13 -2.019 -14.312 1.010 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.510 -11.643 2.389 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.815 -12.751 2.767 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.506 -13.991 4.100 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.257 -14.126 2.878 1.00 12.21 H new ATOM 200 N GLU A 14 -3.944 -12.510 0.428 1.00 64.30 N ATOM 201 CA GLU A 14 -4.950 -11.790 -0.344 1.00 13.44 C ATOM 202 C GLU A 14 -5.191 -10.414 0.263 1.00 41.45 C ATOM 203 O GLU A 14 -5.592 -10.298 1.421 1.00 52.02 O ATOM 204 CB GLU A 14 -6.264 -12.575 -0.390 1.00 52.51 C ATOM 205 CG GLU A 14 -6.080 -14.085 -0.380 1.00 60.12 C ATOM 206 CD GLU A 14 -7.377 -14.832 -0.625 1.00 4.11 C ATOM 207 OE1 GLU A 14 -8.184 -14.363 -1.456 1.00 13.01 O ATOM 208 OE2 GLU A 14 -7.586 -15.884 0.014 1.00 61.43 O ATOM 0 H GLU A 14 -4.313 -13.022 1.229 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.580 -11.673 -1.363 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -6.878 -12.288 0.464 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.814 -12.292 -1.287 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -5.354 -14.364 -1.144 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -5.665 -14.390 0.580 1.00 60.12 H new ATOM 215 N PHE A 15 -4.933 -9.373 -0.518 1.00 62.02 N ATOM 216 CA PHE A 15 -5.110 -8.005 -0.045 1.00 62.31 C ATOM 217 C PHE A 15 -6.378 -7.375 -0.607 1.00 64.22 C ATOM 218 O PHE A 15 -6.881 -7.782 -1.654 1.00 62.13 O ATOM 219 CB PHE A 15 -3.890 -7.156 -0.414 1.00 15.21 C ATOM 220 CG PHE A 15 -3.845 -6.750 -1.861 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.526 -5.626 -2.300 1.00 11.34 C ATOM 222 CD2 PHE A 15 -3.120 -7.491 -2.780 1.00 73.42 C ATOM 223 CE1 PHE A 15 -4.485 -5.249 -3.627 1.00 35.01 C ATOM 224 CE2 PHE A 15 -3.076 -7.119 -4.110 1.00 0.35 C ATOM 225 CZ PHE A 15 -3.759 -5.996 -4.534 1.00 31.13 C ATOM 0 H PHE A 15 -4.601 -9.449 -1.480 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.209 -8.040 1.040 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -3.883 -6.259 0.205 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -2.985 -7.715 -0.175 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -5.096 -5.038 -1.596 1.00 11.34 H new ATOM 0 HD2 PHE A 15 -2.583 -8.369 -2.453 1.00 73.42 H new ATOM 0 HE1 PHE A 15 -5.020 -4.371 -3.956 1.00 35.01 H new ATOM 0 HE2 PHE A 15 -2.508 -7.706 -4.817 1.00 0.35 H new ATOM 0 HZ PHE A 15 -3.725 -5.702 -5.573 1.00 31.13 H new ATOM 235 N VAL A 16 -6.881 -6.370 0.100 1.00 2.41 N ATOM 236 CA VAL A 16 -8.083 -5.665 -0.315 1.00 31.43 C ATOM 237 C VAL A 16 -7.922 -4.161 -0.119 1.00 22.11 C ATOM 238 O VAL A 16 -7.673 -3.696 0.994 1.00 75.14 O ATOM 239 CB VAL A 16 -9.321 -6.143 0.467 1.00 42.12 C ATOM 240 CG1 VAL A 16 -9.834 -7.458 -0.096 1.00 43.11 C ATOM 241 CG2 VAL A 16 -9.001 -6.276 1.948 1.00 44.24 C ATOM 0 H VAL A 16 -6.471 -6.025 0.968 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.230 -5.884 -1.373 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.107 -5.396 0.356 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.709 -7.779 0.470 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.108 -7.324 -1.142 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -9.054 -8.216 -0.019 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -9.888 -6.615 2.483 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.197 -7.000 2.083 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.688 -5.309 2.341 1.00 44.24 H new ATOM 251 N VAL A 17 -8.057 -3.405 -1.203 1.00 45.11 N ATOM 252 CA VAL A 17 -7.918 -1.955 -1.137 1.00 30.33 C ATOM 253 C VAL A 17 -8.926 -1.346 -0.170 1.00 63.52 C ATOM 254 O VAL A 17 -10.057 -1.041 -0.548 1.00 3.11 O ATOM 255 CB VAL A 17 -8.099 -1.306 -2.524 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.769 0.180 -2.466 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.238 -2.011 -3.561 1.00 3.11 C ATOM 0 H VAL A 17 -8.261 -3.770 -2.133 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.908 -1.754 -0.779 1.00 30.33 H new ATOM 0 HB VAL A 17 -9.143 -1.412 -2.821 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.902 0.621 -3.454 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.433 0.673 -1.756 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.735 0.311 -2.147 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.379 -1.539 -4.533 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.189 -1.940 -3.272 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.527 -3.060 -3.622 1.00 3.11 H new ATOM 267 N ALA A 18 -8.504 -1.159 1.075 1.00 24.25 N ATOM 268 CA ALA A 18 -9.365 -0.572 2.092 1.00 24.50 C ATOM 269 C ALA A 18 -9.304 0.949 2.023 1.00 10.51 C ATOM 270 O ALA A 18 -10.267 1.638 2.357 1.00 72.45 O ATOM 271 CB ALA A 18 -8.961 -1.059 3.476 1.00 51.34 C ATOM 0 H ALA A 18 -7.570 -1.406 1.404 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.391 -0.887 1.902 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.614 -0.611 4.225 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -9.050 -2.144 3.520 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -7.929 -0.771 3.676 1.00 51.34 H new ATOM 277 N GLU A 19 -8.161 1.459 1.576 1.00 44.14 N ATOM 278 CA GLU A 19 -7.955 2.894 1.446 1.00 31.20 C ATOM 279 C GLU A 19 -7.235 3.208 0.141 1.00 13.33 C ATOM 280 O GLU A 19 -6.096 2.789 -0.061 1.00 51.44 O ATOM 281 CB GLU A 19 -7.142 3.421 2.630 1.00 2.32 C ATOM 282 CG GLU A 19 -7.659 2.955 3.981 1.00 73.04 C ATOM 283 CD GLU A 19 -7.766 4.085 4.987 1.00 2.05 C ATOM 284 OE1 GLU A 19 -8.662 4.939 4.827 1.00 12.41 O ATOM 285 OE2 GLU A 19 -6.952 4.115 5.935 1.00 60.55 O ATOM 0 H GLU A 19 -7.359 0.894 1.296 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.928 3.385 1.439 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -6.105 3.103 2.518 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -7.145 4.511 2.606 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.639 2.495 3.852 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -6.995 2.185 4.374 1.00 73.04 H new ATOM 292 N GLU A 20 -7.900 3.946 -0.743 1.00 40.43 N ATOM 293 CA GLU A 20 -7.310 4.308 -2.029 1.00 21.44 C ATOM 294 C GLU A 20 -5.902 4.861 -1.838 1.00 4.42 C ATOM 295 O GLU A 20 -5.507 5.194 -0.720 1.00 22.04 O ATOM 296 CB GLU A 20 -8.187 5.333 -2.747 1.00 70.02 C ATOM 297 CG GLU A 20 -9.559 4.801 -3.126 1.00 42.32 C ATOM 298 CD GLU A 20 -10.279 5.697 -4.114 1.00 42.34 C ATOM 299 OE1 GLU A 20 -10.741 6.783 -3.705 1.00 64.14 O ATOM 300 OE2 GLU A 20 -10.381 5.313 -5.299 1.00 12.54 O ATOM 0 H GLU A 20 -8.843 4.304 -0.594 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.248 3.409 -2.642 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.309 6.206 -2.106 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.675 5.669 -3.649 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -9.452 3.805 -3.555 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -10.166 4.697 -2.226 1.00 42.32 H new ATOM 307 N CYS A 21 -5.141 4.942 -2.922 1.00 30.53 N ATOM 308 CA CYS A 21 -3.776 5.439 -2.845 1.00 64.42 C ATOM 309 C CYS A 21 -3.718 6.946 -3.063 1.00 40.01 C ATOM 310 O CYS A 21 -4.466 7.500 -3.868 1.00 62.45 O ATOM 311 CB CYS A 21 -2.875 4.716 -3.847 1.00 45.44 C ATOM 312 SG CYS A 21 -3.257 5.051 -5.595 1.00 71.30 S ATOM 0 H CYS A 21 -5.444 4.672 -3.858 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.409 5.233 -1.840 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.840 5.000 -3.655 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.949 3.643 -3.673 1.00 45.44 H new ATOM 317 N SER A 22 -2.825 7.603 -2.329 1.00 65.32 N ATOM 318 CA SER A 22 -2.663 9.049 -2.424 1.00 10.12 C ATOM 319 C SER A 22 -1.188 9.435 -2.511 1.00 65.14 C ATOM 320 O SER A 22 -0.308 8.628 -2.219 1.00 32.50 O ATOM 321 CB SER A 22 -3.314 9.737 -1.223 1.00 25.22 C ATOM 322 OG SER A 22 -4.364 8.949 -0.691 1.00 65.11 O ATOM 0 H SER A 22 -2.200 7.154 -1.659 1.00 65.32 H new ATOM 0 HA SER A 22 -3.157 9.382 -3.337 1.00 10.12 H new ATOM 0 HB2 SER A 22 -2.564 9.917 -0.453 1.00 25.22 H new ATOM 0 HB3 SER A 22 -3.702 10.710 -1.524 1.00 25.22 H new ATOM 0 HG SER A 22 -4.762 9.410 0.077 1.00 65.11 H new ATOM 328 N PRO A 23 -0.904 10.687 -2.916 1.00 12.03 N ATOM 329 CA PRO A 23 0.469 11.186 -3.047 1.00 21.13 C ATOM 330 C PRO A 23 1.332 10.871 -1.830 1.00 45.21 C ATOM 331 O PRO A 23 0.820 10.601 -0.743 1.00 51.53 O ATOM 332 CB PRO A 23 0.278 12.695 -3.192 1.00 35.35 C ATOM 333 CG PRO A 23 -1.065 12.842 -3.818 1.00 55.13 C ATOM 334 CD PRO A 23 -1.900 11.714 -3.277 1.00 54.30 C ATOM 0 HA PRO A 23 0.991 10.721 -3.883 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.322 13.195 -2.225 1.00 35.35 H new ATOM 0 HB3 PRO A 23 1.057 13.136 -3.815 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.507 13.808 -3.572 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -0.997 12.791 -4.905 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.485 12.027 -2.412 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.605 11.344 -4.021 1.00 54.30 H new ATOM 342 N CYS A 24 2.646 10.908 -2.024 1.00 64.21 N ATOM 343 CA CYS A 24 3.591 10.628 -0.952 1.00 41.12 C ATOM 344 C CYS A 24 4.336 11.893 -0.538 1.00 42.30 C ATOM 345 O CYS A 24 5.059 12.488 -1.337 1.00 75.22 O ATOM 346 CB CYS A 24 4.591 9.560 -1.398 1.00 22.43 C ATOM 347 SG CYS A 24 3.829 7.976 -1.875 1.00 62.54 S ATOM 0 H CYS A 24 3.081 11.131 -2.919 1.00 64.21 H new ATOM 0 HA CYS A 24 3.030 10.261 -0.092 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.163 9.944 -2.243 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.299 9.381 -0.589 1.00 22.43 H new ATOM 352 N SER A 25 4.158 12.297 0.716 1.00 62.44 N ATOM 353 CA SER A 25 4.818 13.490 1.237 1.00 2.22 C ATOM 354 C SER A 25 6.331 13.395 1.063 1.00 70.25 C ATOM 355 O SER A 25 6.836 12.465 0.434 1.00 14.45 O ATOM 356 CB SER A 25 4.471 13.683 2.715 1.00 74.44 C ATOM 357 OG SER A 25 3.436 14.638 2.875 1.00 60.02 O ATOM 0 H SER A 25 3.563 11.816 1.390 1.00 62.44 H new ATOM 0 HA SER A 25 4.461 14.351 0.672 1.00 2.22 H new ATOM 0 HB2 SER A 25 4.162 12.731 3.147 1.00 74.44 H new ATOM 0 HB3 SER A 25 5.357 14.007 3.261 1.00 74.44 H new ATOM 0 HG SER A 25 3.231 14.742 3.828 1.00 60.02 H new ATOM 363 N ASN A 26 7.049 14.363 1.623 1.00 2.45 N ATOM 364 CA ASN A 26 8.504 14.390 1.527 1.00 61.34 C ATOM 365 C ASN A 26 9.125 13.177 2.214 1.00 52.52 C ATOM 366 O ASN A 26 10.195 12.712 1.823 1.00 3.14 O ATOM 367 CB ASN A 26 9.052 15.677 2.149 1.00 2.43 C ATOM 368 CG ASN A 26 8.807 16.891 1.275 1.00 24.53 C ATOM 369 OD1 ASN A 26 7.864 17.649 1.494 1.00 4.30 O ATOM 370 ND2 ASN A 26 9.661 17.080 0.274 1.00 71.53 N ATOM 0 H ASN A 26 6.647 15.139 2.148 1.00 2.45 H new ATOM 0 HA ASN A 26 8.771 14.359 0.471 1.00 61.34 H new ATOM 0 HB2 ASN A 26 8.587 15.834 3.122 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.123 15.567 2.321 1.00 2.43 H new ATOM 0 HD21 ASN A 26 9.548 17.880 -0.349 1.00 71.53 H new ATOM 0 HD22 ASN A 26 10.430 16.425 0.129 1.00 71.53 H new ATOM 377 N PHE A 27 8.450 12.670 3.240 1.00 41.14 N ATOM 378 CA PHE A 27 8.942 11.513 3.980 1.00 41.32 C ATOM 379 C PHE A 27 8.387 10.215 3.402 1.00 71.23 C ATOM 380 O PHE A 27 9.078 9.196 3.363 1.00 42.14 O ATOM 381 CB PHE A 27 8.566 11.628 5.459 1.00 24.41 C ATOM 382 CG PHE A 27 9.669 11.215 6.393 1.00 14.35 C ATOM 383 CD1 PHE A 27 10.406 10.066 6.153 1.00 64.20 C ATOM 384 CD2 PHE A 27 9.968 11.977 7.511 1.00 4.42 C ATOM 385 CE1 PHE A 27 11.421 9.685 7.011 1.00 5.30 C ATOM 386 CE2 PHE A 27 10.981 11.601 8.372 1.00 72.30 C ATOM 387 CZ PHE A 27 11.709 10.454 8.122 1.00 64.12 C ATOM 0 H PHE A 27 7.562 13.041 3.578 1.00 41.14 H new ATOM 0 HA PHE A 27 10.028 11.493 3.888 1.00 41.32 H new ATOM 0 HB2 PHE A 27 8.285 12.659 5.675 1.00 24.41 H new ATOM 0 HB3 PHE A 27 7.688 11.011 5.651 1.00 24.41 H new ATOM 0 HD1 PHE A 27 10.185 9.461 5.286 1.00 64.20 H new ATOM 0 HD2 PHE A 27 9.403 12.875 7.712 1.00 4.42 H new ATOM 0 HE1 PHE A 27 11.988 8.787 6.813 1.00 5.30 H new ATOM 0 HE2 PHE A 27 11.204 12.204 9.240 1.00 72.30 H new ATOM 0 HZ PHE A 27 12.502 10.159 8.794 1.00 64.12 H new ATOM 397 N ARG A 28 7.136 10.255 2.954 1.00 22.22 N ATOM 398 CA ARG A 28 6.490 9.078 2.380 1.00 53.32 C ATOM 399 C ARG A 28 7.336 8.476 1.264 1.00 23.30 C ATOM 400 O ARG A 28 7.854 7.368 1.394 1.00 30.43 O ATOM 401 CB ARG A 28 5.106 9.441 1.842 1.00 15.32 C ATOM 402 CG ARG A 28 4.065 9.657 2.927 1.00 53.34 C ATOM 403 CD ARG A 28 3.517 8.336 3.442 1.00 33.12 C ATOM 404 NE ARG A 28 4.184 7.906 4.668 1.00 10.41 N ATOM 405 CZ ARG A 28 3.991 6.720 5.241 1.00 5.44 C ATOM 406 NH1 ARG A 28 3.152 5.844 4.701 1.00 3.24 N ATOM 407 NH2 ARG A 28 4.639 6.409 6.354 1.00 51.31 N ATOM 0 H ARG A 28 6.549 11.089 2.977 1.00 22.22 H new ATOM 0 HA ARG A 28 6.385 8.335 3.171 1.00 53.32 H new ATOM 0 HB2 ARG A 28 5.186 10.348 1.242 1.00 15.32 H new ATOM 0 HB3 ARG A 28 4.765 8.648 1.177 1.00 15.32 H new ATOM 0 HG2 ARG A 28 4.508 10.215 3.752 1.00 53.34 H new ATOM 0 HG3 ARG A 28 3.248 10.263 2.534 1.00 53.34 H new ATOM 0 HD2 ARG A 28 2.447 8.435 3.627 1.00 33.12 H new ATOM 0 HD3 ARG A 28 3.638 7.570 2.676 1.00 33.12 H new ATOM 0 HE ARG A 28 4.836 8.553 5.111 1.00 10.41 H new ATOM 0 HH11 ARG A 28 2.652 6.078 3.843 1.00 3.24 H new ATOM 0 HH12 ARG A 28 3.007 4.937 5.144 1.00 3.24 H new ATOM 0 HH21 ARG A 28 5.286 7.078 6.772 1.00 51.31 H new ATOM 0 HH22 ARG A 28 4.491 5.500 6.793 1.00 51.31 H new ATOM 421 N ALA A 29 7.473 9.212 0.166 1.00 64.15 N ATOM 422 CA ALA A 29 8.256 8.747 -0.973 1.00 43.54 C ATOM 423 C ALA A 29 9.711 8.496 -0.585 1.00 41.43 C ATOM 424 O ALA A 29 10.431 7.775 -1.277 1.00 0.32 O ATOM 425 CB ALA A 29 8.180 9.756 -2.110 1.00 22.10 C ATOM 0 H ALA A 29 7.052 10.133 0.041 1.00 64.15 H new ATOM 0 HA ALA A 29 7.832 7.800 -1.307 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.769 9.398 -2.955 1.00 22.10 H new ATOM 0 HB2 ALA A 29 7.142 9.880 -2.418 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.575 10.714 -1.773 1.00 22.10 H new ATOM 431 N LYS A 30 10.141 9.095 0.521 1.00 63.32 N ATOM 432 CA LYS A 30 11.512 8.936 0.993 1.00 21.21 C ATOM 433 C LYS A 30 11.835 7.471 1.273 1.00 71.31 C ATOM 434 O LYS A 30 12.826 6.939 0.774 1.00 20.25 O ATOM 435 CB LYS A 30 11.736 9.768 2.256 1.00 54.31 C ATOM 436 CG LYS A 30 13.144 10.330 2.374 1.00 43.22 C ATOM 437 CD LYS A 30 13.279 11.652 1.636 1.00 73.04 C ATOM 438 CE LYS A 30 13.451 11.441 0.141 1.00 54.22 C ATOM 439 NZ LYS A 30 14.004 12.649 -0.531 1.00 13.54 N ATOM 0 H LYS A 30 9.560 9.695 1.107 1.00 63.32 H new ATOM 0 HA LYS A 30 12.179 9.288 0.206 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.023 10.592 2.269 1.00 54.31 H new ATOM 0 HB3 LYS A 30 11.526 9.151 3.129 1.00 54.31 H new ATOM 0 HG2 LYS A 30 13.393 10.472 3.426 1.00 43.22 H new ATOM 0 HG3 LYS A 30 13.858 9.612 1.971 1.00 43.22 H new ATOM 0 HD2 LYS A 30 12.395 12.264 1.819 1.00 73.04 H new ATOM 0 HD3 LYS A 30 14.134 12.203 2.027 1.00 73.04 H new ATOM 0 HE2 LYS A 30 14.115 10.594 -0.032 1.00 54.22 H new ATOM 0 HE3 LYS A 30 12.488 11.188 -0.303 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 14.106 12.464 -1.549 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 13.359 13.452 -0.388 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 14.934 12.876 -0.126 1.00 13.54 H new ATOM 453 N THR A 31 10.998 6.826 2.080 1.00 61.53 N ATOM 454 CA THR A 31 11.204 5.424 2.430 1.00 13.24 C ATOM 455 C THR A 31 10.247 4.517 1.660 1.00 42.45 C ATOM 456 O THR A 31 10.619 3.420 1.241 1.00 34.10 O ATOM 457 CB THR A 31 11.019 5.221 3.936 1.00 11.02 C ATOM 458 OG1 THR A 31 10.520 6.397 4.547 1.00 32.44 O ATOM 459 CG2 THR A 31 12.300 4.842 4.650 1.00 22.32 C ATOM 0 H THR A 31 10.173 7.250 2.503 1.00 61.53 H new ATOM 0 HA THR A 31 12.224 5.156 2.155 1.00 13.24 H new ATOM 0 HB THR A 31 10.310 4.398 4.029 1.00 11.02 H new ATOM 0 HG1 THR A 31 10.408 6.244 5.508 1.00 32.44 H new ATOM 0 HG21 THR A 31 12.099 4.713 5.714 1.00 22.32 H new ATOM 0 HG22 THR A 31 12.684 3.909 4.238 1.00 22.32 H new ATOM 0 HG23 THR A 31 13.040 5.631 4.513 1.00 22.32 H new ATOM 467 N THR A 32 9.015 4.978 1.481 1.00 45.15 N ATOM 468 CA THR A 32 8.003 4.208 0.767 1.00 43.11 C ATOM 469 C THR A 32 8.377 4.039 -0.705 1.00 2.54 C ATOM 470 O THR A 32 8.377 5.006 -1.466 1.00 63.31 O ATOM 471 CB THR A 32 6.641 4.897 0.879 1.00 61.10 C ATOM 472 OG1 THR A 32 6.352 5.220 2.227 1.00 32.05 O ATOM 473 CG2 THR A 32 5.499 4.055 0.353 1.00 2.45 C ATOM 0 H THR A 32 8.692 5.884 1.821 1.00 45.15 H new ATOM 0 HA THR A 32 7.947 3.220 1.223 1.00 43.11 H new ATOM 0 HB THR A 32 6.720 5.795 0.266 1.00 61.10 H new ATOM 0 HG1 THR A 32 6.748 6.089 2.447 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.563 4.603 0.462 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.667 3.831 -0.700 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.443 3.124 0.918 1.00 2.45 H new ATOM 481 N PRO A 33 8.700 2.803 -1.131 1.00 11.43 N ATOM 482 CA PRO A 33 9.070 2.521 -2.519 1.00 45.13 C ATOM 483 C PRO A 33 7.862 2.467 -3.451 1.00 31.43 C ATOM 484 O PRO A 33 8.009 2.272 -4.658 1.00 12.40 O ATOM 485 CB PRO A 33 9.731 1.148 -2.428 1.00 10.30 C ATOM 486 CG PRO A 33 9.062 0.487 -1.273 1.00 12.03 C ATOM 487 CD PRO A 33 8.726 1.584 -0.296 1.00 41.42 C ATOM 0 HA PRO A 33 9.710 3.299 -2.935 1.00 45.13 H new ATOM 0 HB2 PRO A 33 9.591 0.578 -3.347 1.00 10.30 H new ATOM 0 HB3 PRO A 33 10.806 1.235 -2.268 1.00 10.30 H new ATOM 0 HG2 PRO A 33 8.162 -0.038 -1.593 1.00 12.03 H new ATOM 0 HG3 PRO A 33 9.718 -0.254 -0.816 1.00 12.03 H new ATOM 0 HD2 PRO A 33 7.765 1.409 0.187 1.00 41.42 H new ATOM 0 HD3 PRO A 33 9.472 1.657 0.496 1.00 41.42 H new ATOM 495 N GLU A 34 6.669 2.640 -2.887 1.00 11.32 N ATOM 496 CA GLU A 34 5.441 2.609 -3.675 1.00 53.25 C ATOM 497 C GLU A 34 5.040 4.015 -4.117 1.00 10.23 C ATOM 498 O GLU A 34 3.854 4.335 -4.198 1.00 54.24 O ATOM 499 CB GLU A 34 4.310 1.974 -2.865 1.00 63.21 C ATOM 500 CG GLU A 34 4.385 0.457 -2.802 1.00 20.42 C ATOM 501 CD GLU A 34 5.141 -0.039 -1.585 1.00 61.21 C ATOM 502 OE1 GLU A 34 5.208 0.706 -0.584 1.00 20.23 O ATOM 503 OE2 GLU A 34 5.666 -1.171 -1.633 1.00 71.10 O ATOM 0 H GLU A 34 6.527 2.803 -1.890 1.00 11.32 H new ATOM 0 HA GLU A 34 5.624 2.008 -4.566 1.00 53.25 H new ATOM 0 HB2 GLU A 34 4.332 2.373 -1.851 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.354 2.265 -3.301 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.375 0.047 -2.790 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.870 0.083 -3.704 1.00 20.42 H new ATOM 510 N CYS A 35 6.035 4.847 -4.403 1.00 34.03 N ATOM 511 CA CYS A 35 5.787 6.215 -4.840 1.00 51.31 C ATOM 512 C CYS A 35 6.613 6.554 -6.080 1.00 2.43 C ATOM 513 O CYS A 35 6.706 7.716 -6.475 1.00 20.32 O ATOM 514 CB CYS A 35 6.114 7.194 -3.711 1.00 24.41 C ATOM 515 SG CYS A 35 5.413 6.727 -2.096 1.00 51.41 S ATOM 0 H CYS A 35 7.022 4.597 -4.340 1.00 34.03 H new ATOM 0 HA CYS A 35 4.732 6.303 -5.098 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.197 7.274 -3.616 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.744 8.183 -3.983 1.00 24.41 H new ATOM 520 N GLY A 36 7.216 5.534 -6.688 1.00 63.22 N ATOM 521 CA GLY A 36 8.027 5.749 -7.871 1.00 52.33 C ATOM 522 C GLY A 36 7.207 5.816 -9.149 1.00 55.01 C ATOM 523 O GLY A 36 7.387 6.730 -9.953 1.00 64.32 O ATOM 0 H GLY A 36 7.156 4.563 -6.381 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.588 6.677 -7.757 1.00 52.33 H new ATOM 0 HA3 GLY A 36 8.757 4.944 -7.956 1.00 52.33 H new ATOM 527 N PRO A 37 6.299 4.850 -9.372 1.00 73.14 N ATOM 528 CA PRO A 37 5.470 4.822 -10.576 1.00 23.15 C ATOM 529 C PRO A 37 4.319 5.828 -10.526 1.00 63.30 C ATOM 530 O PRO A 37 4.422 6.922 -11.083 1.00 0.41 O ATOM 531 CB PRO A 37 4.947 3.384 -10.615 1.00 62.32 C ATOM 532 CG PRO A 37 4.978 2.905 -9.200 1.00 11.42 C ATOM 533 CD PRO A 37 6.022 3.714 -8.474 1.00 1.33 C ATOM 0 HA PRO A 37 6.034 5.103 -11.465 1.00 23.15 H new ATOM 0 HB2 PRO A 37 3.935 3.346 -11.019 1.00 62.32 H new ATOM 0 HB3 PRO A 37 5.570 2.758 -11.254 1.00 62.32 H new ATOM 0 HG2 PRO A 37 4.002 3.029 -8.731 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.219 1.843 -9.159 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.657 4.054 -7.505 1.00 1.33 H new ATOM 0 HD3 PRO A 37 6.921 3.126 -8.288 1.00 1.33 H new ATOM 541 N THR A 38 3.225 5.461 -9.864 1.00 72.51 N ATOM 542 CA THR A 38 2.067 6.340 -9.755 1.00 5.33 C ATOM 543 C THR A 38 2.326 7.468 -8.765 1.00 31.43 C ATOM 544 O THR A 38 1.745 8.547 -8.875 1.00 73.30 O ATOM 545 CB THR A 38 0.835 5.549 -9.309 1.00 71.42 C ATOM 546 OG1 THR A 38 -0.266 6.415 -9.093 1.00 73.30 O ATOM 547 CG2 THR A 38 1.055 4.764 -8.034 1.00 44.04 C ATOM 0 H THR A 38 3.117 4.561 -9.396 1.00 72.51 H new ATOM 0 HA THR A 38 1.886 6.771 -10.740 1.00 5.33 H new ATOM 0 HB THR A 38 0.635 4.848 -10.119 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.971 5.934 -8.611 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.142 4.227 -7.775 1.00 44.04 H new ATOM 0 HG22 THR A 38 1.866 4.051 -8.181 1.00 44.04 H new ATOM 0 HG23 THR A 38 1.315 5.448 -7.226 1.00 44.04 H new ATOM 555 N GLY A 39 3.178 7.202 -7.781 1.00 33.13 N ATOM 556 CA GLY A 39 3.469 8.199 -6.768 1.00 62.14 C ATOM 557 C GLY A 39 2.389 8.243 -5.702 1.00 14.14 C ATOM 558 O GLY A 39 2.474 9.018 -4.749 1.00 32.31 O ATOM 0 H GLY A 39 3.671 6.316 -7.667 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.430 7.978 -6.304 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.559 9.179 -7.236 1.00 62.14 H new ATOM 562 N TYR A 40 1.370 7.401 -5.871 1.00 12.43 N ATOM 563 CA TYR A 40 0.259 7.322 -4.936 1.00 72.12 C ATOM 564 C TYR A 40 0.288 5.984 -4.203 1.00 52.23 C ATOM 565 O TYR A 40 0.443 4.934 -4.828 1.00 63.24 O ATOM 566 CB TYR A 40 -1.066 7.470 -5.690 1.00 3.43 C ATOM 567 CG TYR A 40 -1.350 8.874 -6.183 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.397 9.593 -6.894 1.00 11.45 C ATOM 569 CD2 TYR A 40 -2.577 9.477 -5.938 1.00 71.14 C ATOM 570 CE1 TYR A 40 -0.658 10.872 -7.347 1.00 41.14 C ATOM 571 CE2 TYR A 40 -2.846 10.756 -6.389 1.00 4.45 C ATOM 572 CZ TYR A 40 -1.884 11.448 -7.093 1.00 61.44 C ATOM 573 OH TYR A 40 -2.149 12.721 -7.542 1.00 3.50 O ATOM 0 H TYR A 40 1.296 6.758 -6.659 1.00 12.43 H new ATOM 0 HA TYR A 40 0.350 8.129 -4.208 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -1.063 6.792 -6.543 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.880 7.156 -5.036 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.564 9.144 -7.096 1.00 11.45 H new ATOM 0 HD2 TYR A 40 -3.333 8.938 -5.386 1.00 71.14 H new ATOM 0 HE1 TYR A 40 0.095 11.417 -7.897 1.00 41.14 H new ATOM 0 HE2 TYR A 40 -3.805 11.211 -6.191 1.00 4.45 H new ATOM 0 HH TYR A 40 -3.058 12.978 -7.280 1.00 3.50 H new ATOM 583 N VAL A 41 0.148 6.018 -2.880 1.00 42.43 N ATOM 584 CA VAL A 41 0.170 4.790 -2.090 1.00 62.13 C ATOM 585 C VAL A 41 -1.145 4.568 -1.346 1.00 74.32 C ATOM 586 O VAL A 41 -1.641 5.457 -0.655 1.00 3.13 O ATOM 587 CB VAL A 41 1.328 4.789 -1.077 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.664 4.918 -1.793 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.153 5.902 -0.055 1.00 64.44 C ATOM 0 H VAL A 41 0.020 6.872 -2.337 1.00 42.43 H new ATOM 0 HA VAL A 41 0.315 3.975 -2.799 1.00 62.13 H new ATOM 0 HB VAL A 41 1.316 3.838 -0.545 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.471 4.916 -1.060 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.792 4.079 -2.477 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.687 5.852 -2.355 1.00 2.21 H new ATOM 0 HG21 VAL A 41 1.983 5.882 0.651 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.134 6.865 -0.565 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.216 5.758 0.483 1.00 64.44 H new ATOM 599 N GLU A 42 -1.695 3.366 -1.499 1.00 61.52 N ATOM 600 CA GLU A 42 -2.954 2.994 -0.855 1.00 3.23 C ATOM 601 C GLU A 42 -2.711 2.131 0.379 1.00 23.24 C ATOM 602 O GLU A 42 -1.578 1.747 0.669 1.00 50.54 O ATOM 603 CB GLU A 42 -3.844 2.233 -1.844 1.00 62.53 C ATOM 604 CG GLU A 42 -3.085 1.229 -2.693 1.00 13.02 C ATOM 605 CD GLU A 42 -3.845 -0.068 -2.891 1.00 72.20 C ATOM 606 OE1 GLU A 42 -5.043 -0.116 -2.539 1.00 2.41 O ATOM 607 OE2 GLU A 42 -3.242 -1.039 -3.397 1.00 31.14 O ATOM 0 H GLU A 42 -1.285 2.626 -2.069 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.453 3.911 -0.541 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.625 1.712 -1.291 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.341 2.949 -2.499 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.871 1.671 -3.666 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -2.126 1.014 -2.222 1.00 13.02 H new ATOM 614 N LYS A 43 -3.789 1.823 1.094 1.00 11.22 N ATOM 615 CA LYS A 43 -3.705 0.996 2.292 1.00 62.41 C ATOM 616 C LYS A 43 -4.465 -0.312 2.093 1.00 53.12 C ATOM 617 O LYS A 43 -5.662 -0.397 2.367 1.00 1.11 O ATOM 618 CB LYS A 43 -4.262 1.746 3.504 1.00 42.13 C ATOM 619 CG LYS A 43 -3.437 1.558 4.766 1.00 13.50 C ATOM 620 CD LYS A 43 -3.693 2.672 5.769 1.00 11.04 C ATOM 621 CE LYS A 43 -3.404 2.217 7.191 1.00 11.11 C ATOM 622 NZ LYS A 43 -2.055 1.598 7.314 1.00 54.40 N ATOM 0 H LYS A 43 -4.732 2.135 0.863 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.655 0.768 2.475 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.316 2.809 3.270 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -5.281 1.409 3.693 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.677 0.596 5.219 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.378 1.534 4.510 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -3.069 3.532 5.527 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -4.730 3.000 5.694 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -3.475 3.070 7.866 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -4.162 1.499 7.503 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -2.154 0.567 7.411 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -1.495 1.814 6.465 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -1.573 1.980 8.153 1.00 54.40 H new ATOM 636 N ILE A 44 -3.760 -1.326 1.606 1.00 32.43 N ATOM 637 CA ILE A 44 -4.363 -2.631 1.361 1.00 61.52 C ATOM 638 C ILE A 44 -4.209 -3.548 2.570 1.00 63.40 C ATOM 639 O ILE A 44 -3.129 -3.650 3.151 1.00 33.33 O ATOM 640 CB ILE A 44 -3.735 -3.313 0.129 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.236 -3.537 0.345 1.00 72.31 C ATOM 642 CG2 ILE A 44 -3.977 -2.478 -1.119 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.900 -4.922 0.849 1.00 31.45 C ATOM 0 H ILE A 44 -2.769 -1.270 1.373 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.423 -2.460 1.175 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.210 -4.285 -0.008 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -1.712 -3.364 -0.595 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -1.865 -2.800 1.057 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -3.528 -2.972 -1.980 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.049 -2.369 -1.282 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -3.528 -1.493 -0.991 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.821 -5.010 0.979 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.396 -5.092 1.805 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.240 -5.664 0.127 1.00 31.45 H new ATOM 655 N THR A 45 -5.298 -4.212 2.944 1.00 55.41 N ATOM 656 CA THR A 45 -5.286 -5.123 4.084 1.00 51.25 C ATOM 657 C THR A 45 -5.287 -6.574 3.617 1.00 40.22 C ATOM 658 O THR A 45 -6.095 -6.964 2.775 1.00 1.12 O ATOM 659 CB THR A 45 -6.494 -4.862 4.985 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.546 -3.502 5.375 1.00 3.01 O ATOM 661 CG2 THR A 45 -6.494 -5.701 6.244 1.00 42.42 C ATOM 0 H THR A 45 -6.200 -4.137 2.474 1.00 55.41 H new ATOM 0 HA THR A 45 -4.374 -4.944 4.653 1.00 51.25 H new ATOM 0 HB THR A 45 -7.363 -5.134 4.386 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.327 -3.356 5.949 1.00 3.01 H new ATOM 0 HG21 THR A 45 -7.378 -5.466 6.838 1.00 42.42 H new ATOM 0 HG22 THR A 45 -6.506 -6.758 5.977 1.00 42.42 H new ATOM 0 HG23 THR A 45 -5.598 -5.484 6.826 1.00 42.42 H new ATOM 669 N CYS A 46 -4.375 -7.370 4.168 1.00 64.32 N ATOM 670 CA CYS A 46 -4.273 -8.778 3.802 1.00 13.53 C ATOM 671 C CYS A 46 -5.191 -9.638 4.664 1.00 55.44 C ATOM 672 O CYS A 46 -4.982 -9.773 5.869 1.00 70.35 O ATOM 673 CB CYS A 46 -2.825 -9.260 3.935 1.00 22.14 C ATOM 674 SG CYS A 46 -1.703 -8.564 2.679 1.00 51.55 S ATOM 0 H CYS A 46 -3.698 -7.065 4.867 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.587 -8.878 2.763 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.454 -8.998 4.926 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -2.805 -10.348 3.864 1.00 22.14 H new ATOM 679 N SER A 47 -6.209 -10.222 4.035 1.00 45.25 N ATOM 680 CA SER A 47 -7.160 -11.075 4.743 1.00 42.35 C ATOM 681 C SER A 47 -6.431 -12.110 5.592 1.00 14.03 C ATOM 682 O SER A 47 -6.612 -12.169 6.808 1.00 21.44 O ATOM 683 CB SER A 47 -8.088 -11.776 3.749 1.00 63.32 C ATOM 684 OG SER A 47 -8.861 -12.776 4.389 1.00 14.35 O ATOM 0 H SER A 47 -6.396 -10.120 3.037 1.00 45.25 H new ATOM 0 HA SER A 47 -7.756 -10.444 5.402 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.748 -11.043 3.285 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.498 -12.224 2.950 1.00 63.32 H new ATOM 0 HG SER A 47 -9.446 -13.207 3.732 1.00 14.35 H new ATOM 690 N SER A 48 -5.594 -12.915 4.946 1.00 3.45 N ATOM 691 CA SER A 48 -4.828 -13.934 5.647 1.00 4.33 C ATOM 692 C SER A 48 -3.683 -13.286 6.413 1.00 11.24 C ATOM 693 O SER A 48 -2.662 -12.932 5.828 1.00 45.14 O ATOM 694 CB SER A 48 -4.281 -14.967 4.660 1.00 32.31 C ATOM 695 OG SER A 48 -3.716 -16.074 5.340 1.00 44.11 O ATOM 0 H SER A 48 -5.430 -12.880 3.940 1.00 3.45 H new ATOM 0 HA SER A 48 -5.486 -14.443 6.351 1.00 4.33 H new ATOM 0 HB2 SER A 48 -5.083 -15.309 4.006 1.00 32.31 H new ATOM 0 HB3 SER A 48 -3.527 -14.503 4.024 1.00 32.31 H new ATOM 0 HG SER A 48 -3.375 -16.720 4.687 1.00 44.11 H new ATOM 701 N SER A 49 -3.886 -13.126 7.722 1.00 21.11 N ATOM 702 CA SER A 49 -2.906 -12.506 8.628 1.00 51.02 C ATOM 703 C SER A 49 -3.379 -11.123 9.066 1.00 25.33 C ATOM 704 O SER A 49 -2.856 -10.555 10.024 1.00 51.41 O ATOM 705 CB SER A 49 -1.514 -12.386 7.990 1.00 14.34 C ATOM 706 OG SER A 49 -1.026 -13.650 7.560 1.00 42.14 O ATOM 0 H SER A 49 -4.741 -13.424 8.191 1.00 21.11 H new ATOM 0 HA SER A 49 -2.825 -13.162 9.495 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.560 -11.705 7.140 1.00 14.34 H new ATOM 0 HB3 SER A 49 -0.819 -11.952 8.709 1.00 14.34 H new ATOM 0 HG SER A 49 -1.263 -13.789 6.619 1.00 42.14 H new ATOM 712 N LYS A 50 -4.365 -10.577 8.353 1.00 72.14 N ATOM 713 CA LYS A 50 -4.893 -9.254 8.668 1.00 20.52 C ATOM 714 C LYS A 50 -3.752 -8.255 8.823 1.00 2.24 C ATOM 715 O LYS A 50 -3.405 -7.858 9.936 1.00 33.43 O ATOM 716 CB LYS A 50 -5.729 -9.306 9.950 1.00 22.21 C ATOM 717 CG LYS A 50 -7.227 -9.307 9.697 1.00 61.25 C ATOM 718 CD LYS A 50 -7.788 -7.895 9.667 1.00 54.41 C ATOM 719 CE LYS A 50 -9.155 -7.824 10.327 1.00 54.43 C ATOM 720 NZ LYS A 50 -9.058 -7.466 11.769 1.00 32.11 N ATOM 0 H LYS A 50 -4.811 -11.031 7.556 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.534 -8.930 7.848 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -5.463 -10.201 10.512 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -5.475 -8.450 10.575 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -7.437 -9.803 8.749 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -7.728 -9.882 10.476 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -7.101 -7.219 10.176 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -7.863 -7.554 8.634 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -9.769 -7.087 9.811 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -9.658 -8.786 10.225 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -10.012 -7.428 12.182 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -8.493 -8.183 12.267 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -8.601 -6.537 11.866 1.00 32.11 H new ATOM 734 N ARG A 51 -3.163 -7.866 7.699 1.00 1.11 N ATOM 735 CA ARG A 51 -2.051 -6.928 7.708 1.00 14.13 C ATOM 736 C ARG A 51 -2.244 -5.836 6.660 1.00 53.14 C ATOM 737 O ARG A 51 -2.422 -6.120 5.476 1.00 22.30 O ATOM 738 CB ARG A 51 -0.738 -7.674 7.463 1.00 42.52 C ATOM 739 CG ARG A 51 0.287 -7.483 8.568 1.00 52.54 C ATOM 740 CD ARG A 51 1.656 -7.994 8.151 1.00 73.22 C ATOM 741 NE ARG A 51 2.588 -8.041 9.276 1.00 64.03 N ATOM 742 CZ ARG A 51 3.711 -8.755 9.278 1.00 42.13 C ATOM 743 NH1 ARG A 51 4.045 -9.484 8.219 1.00 21.42 N ATOM 744 NH2 ARG A 51 4.503 -8.741 10.341 1.00 50.42 N ATOM 0 H ARG A 51 -3.438 -8.186 6.770 1.00 1.11 H new ATOM 0 HA ARG A 51 -2.014 -6.450 8.687 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -0.949 -8.738 7.355 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.309 -7.337 6.519 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.355 -6.426 8.824 1.00 52.54 H new ATOM 0 HG3 ARG A 51 -0.041 -8.008 9.465 1.00 52.54 H new ATOM 0 HD2 ARG A 51 1.556 -8.991 7.721 1.00 73.22 H new ATOM 0 HD3 ARG A 51 2.061 -7.350 7.371 1.00 73.22 H new ATOM 0 HE ARG A 51 2.365 -7.495 10.108 1.00 64.03 H new ATOM 0 HH11 ARG A 51 3.439 -9.499 7.398 1.00 21.42 H new ATOM 0 HH12 ARG A 51 4.907 -10.029 8.226 1.00 21.42 H new ATOM 0 HH21 ARG A 51 4.252 -8.183 11.157 1.00 50.42 H new ATOM 0 HH22 ARG A 51 5.364 -9.288 10.343 1.00 50.42 H new ATOM 758 N ASN A 52 -2.202 -4.586 7.109 1.00 34.42 N ATOM 759 CA ASN A 52 -2.367 -3.447 6.216 1.00 23.12 C ATOM 760 C ASN A 52 -1.015 -2.960 5.707 1.00 31.12 C ATOM 761 O ASN A 52 -0.246 -2.345 6.446 1.00 2.31 O ATOM 762 CB ASN A 52 -3.096 -2.308 6.932 1.00 20.24 C ATOM 763 CG ASN A 52 -2.334 -1.805 8.142 1.00 4.31 C ATOM 764 OD1 ASN A 52 -1.545 -0.864 8.048 1.00 5.34 O ATOM 765 ND2 ASN A 52 -2.568 -2.431 9.290 1.00 3.21 N ATOM 0 H ASN A 52 -2.055 -4.337 8.087 1.00 34.42 H new ATOM 0 HA ASN A 52 -2.965 -3.769 5.363 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -3.251 -1.484 6.235 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -4.082 -2.651 7.244 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -2.086 -2.136 10.139 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -3.230 -3.206 9.322 1.00 3.21 H new ATOM 772 N GLU A 53 -0.730 -3.242 4.441 1.00 41.33 N ATOM 773 CA GLU A 53 0.530 -2.835 3.834 1.00 4.05 C ATOM 774 C GLU A 53 0.348 -1.575 2.997 1.00 61.35 C ATOM 775 O GLU A 53 -0.774 -1.186 2.675 1.00 75.32 O ATOM 776 CB GLU A 53 1.089 -3.965 2.966 1.00 12.24 C ATOM 777 CG GLU A 53 2.297 -4.658 3.573 1.00 2.20 C ATOM 778 CD GLU A 53 3.404 -3.688 3.938 1.00 62.15 C ATOM 779 OE1 GLU A 53 4.205 -3.339 3.046 1.00 30.34 O ATOM 780 OE2 GLU A 53 3.471 -3.279 5.116 1.00 35.21 O ATOM 0 H GLU A 53 -1.355 -3.751 3.816 1.00 41.33 H new ATOM 0 HA GLU A 53 1.238 -2.617 4.634 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.305 -4.703 2.796 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.364 -3.561 1.992 1.00 12.24 H new ATOM 0 HG2 GLU A 53 1.988 -5.203 4.465 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.682 -5.394 2.867 1.00 2.20 H new ATOM 787 N PHE A 54 1.462 -0.942 2.645 1.00 62.12 N ATOM 788 CA PHE A 54 1.428 0.274 1.842 1.00 52.31 C ATOM 789 C PHE A 54 1.729 -0.038 0.380 1.00 20.21 C ATOM 790 O PHE A 54 2.890 -0.144 -0.017 1.00 71.11 O ATOM 791 CB PHE A 54 2.435 1.293 2.376 1.00 31.23 C ATOM 792 CG PHE A 54 1.901 2.130 3.504 1.00 44.21 C ATOM 793 CD1 PHE A 54 0.861 3.020 3.292 1.00 53.04 C ATOM 794 CD2 PHE A 54 2.439 2.024 4.778 1.00 60.55 C ATOM 795 CE1 PHE A 54 0.367 3.791 4.327 1.00 20.43 C ATOM 796 CE2 PHE A 54 1.949 2.792 5.816 1.00 31.14 C ATOM 797 CZ PHE A 54 0.912 3.676 5.591 1.00 5.43 C ATOM 0 H PHE A 54 2.399 -1.251 2.903 1.00 62.12 H new ATOM 0 HA PHE A 54 0.426 0.698 1.909 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.327 0.767 2.716 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.743 1.949 1.562 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.431 3.113 2.306 1.00 53.04 H new ATOM 0 HD2 PHE A 54 3.249 1.334 4.960 1.00 60.55 H new ATOM 0 HE1 PHE A 54 -0.443 4.482 4.148 1.00 20.43 H new ATOM 0 HE2 PHE A 54 2.377 2.701 6.804 1.00 31.14 H new ATOM 0 HZ PHE A 54 0.528 4.277 6.402 1.00 5.43 H new ATOM 807 N LYS A 55 0.675 -0.187 -0.414 1.00 44.01 N ATOM 808 CA LYS A 55 0.821 -0.491 -1.832 1.00 73.11 C ATOM 809 C LYS A 55 0.653 0.769 -2.676 1.00 63.12 C ATOM 810 O LYS A 55 0.376 1.844 -2.149 1.00 60.32 O ATOM 811 CB LYS A 55 -0.206 -1.545 -2.251 1.00 13.23 C ATOM 812 CG LYS A 55 0.409 -2.892 -2.590 1.00 41.25 C ATOM 813 CD LYS A 55 -0.394 -3.619 -3.656 1.00 62.10 C ATOM 814 CE LYS A 55 0.225 -3.446 -5.034 1.00 31.24 C ATOM 815 NZ LYS A 55 -0.464 -2.388 -5.824 1.00 13.13 N ATOM 0 H LYS A 55 -0.291 -0.102 -0.099 1.00 44.01 H new ATOM 0 HA LYS A 55 1.824 -0.884 -1.998 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.928 -1.677 -1.445 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.758 -1.179 -3.117 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.432 -2.749 -2.938 1.00 41.25 H new ATOM 0 HG3 LYS A 55 0.461 -3.506 -1.691 1.00 41.25 H new ATOM 0 HD2 LYS A 55 -0.449 -4.680 -3.411 1.00 62.10 H new ATOM 0 HD3 LYS A 55 -1.416 -3.240 -3.665 1.00 62.10 H new ATOM 0 HE2 LYS A 55 1.280 -3.192 -4.929 1.00 31.24 H new ATOM 0 HE3 LYS A 55 0.178 -4.391 -5.574 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 -0.359 -2.589 -6.839 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -1.474 -2.373 -5.577 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -0.041 -1.463 -5.608 1.00 13.13 H new ATOM 829 N SER A 56 0.819 0.628 -3.985 1.00 61.14 N ATOM 830 CA SER A 56 0.682 1.754 -4.904 1.00 14.20 C ATOM 831 C SER A 56 -0.420 1.481 -5.921 1.00 33.41 C ATOM 832 O SER A 56 -0.515 0.378 -6.460 1.00 61.31 O ATOM 833 CB SER A 56 2.004 2.016 -5.628 1.00 42.24 C ATOM 834 OG SER A 56 2.764 0.827 -5.748 1.00 4.04 O ATOM 0 H SER A 56 1.049 -0.257 -4.436 1.00 61.14 H new ATOM 0 HA SER A 56 0.415 2.638 -4.324 1.00 14.20 H new ATOM 0 HB2 SER A 56 1.805 2.425 -6.618 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.578 2.765 -5.083 1.00 42.24 H new ATOM 0 HG SER A 56 3.603 1.021 -6.216 1.00 4.04 H new ATOM 840 N CYS A 57 -1.254 2.484 -6.188 1.00 64.24 N ATOM 841 CA CYS A 57 -2.339 2.318 -7.151 1.00 63.31 C ATOM 842 C CYS A 57 -2.402 3.501 -8.114 1.00 53.51 C ATOM 843 O CYS A 57 -1.664 4.474 -7.963 1.00 2.13 O ATOM 844 CB CYS A 57 -3.685 2.125 -6.426 1.00 44.32 C ATOM 845 SG CYS A 57 -4.640 3.647 -6.073 1.00 74.43 S ATOM 0 H CYS A 57 -1.201 3.407 -5.758 1.00 64.24 H new ATOM 0 HA CYS A 57 -2.137 1.422 -7.737 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.307 1.463 -7.029 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.495 1.613 -5.483 1.00 44.32 H new ATOM 850 N ARG A 58 -3.285 3.412 -9.099 1.00 31.41 N ATOM 851 CA ARG A 58 -3.439 4.479 -10.078 1.00 62.35 C ATOM 852 C ARG A 58 -4.553 5.435 -9.663 1.00 33.04 C ATOM 853 O ARG A 58 -5.696 5.023 -9.466 1.00 54.43 O ATOM 854 CB ARG A 58 -3.738 3.896 -11.460 1.00 21.10 C ATOM 855 CG ARG A 58 -3.494 4.872 -12.599 1.00 44.23 C ATOM 856 CD ARG A 58 -4.629 4.846 -13.611 1.00 3.11 C ATOM 857 NE ARG A 58 -4.186 5.263 -14.940 1.00 31.04 N ATOM 858 CZ ARG A 58 -4.855 5.000 -16.060 1.00 14.44 C ATOM 859 NH1 ARG A 58 -5.996 4.323 -16.017 1.00 70.32 N ATOM 860 NH2 ARG A 58 -4.382 5.416 -17.226 1.00 52.21 N ATOM 0 H ARG A 58 -3.904 2.614 -9.241 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.503 5.035 -10.124 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -3.121 3.011 -11.613 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -4.777 3.569 -11.490 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -3.386 5.880 -12.198 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -2.556 4.624 -13.097 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -5.043 3.839 -13.666 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -5.431 5.502 -13.273 1.00 3.11 H new ATOM 0 HE ARG A 58 -3.313 5.786 -15.013 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -6.365 4.001 -15.122 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -6.504 4.125 -16.879 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -3.506 5.937 -17.264 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -4.894 5.215 -18.085 1.00 52.21 H new ATOM 874 N SER A 59 -4.211 6.712 -9.529 1.00 52.53 N ATOM 875 CA SER A 59 -5.182 7.725 -9.133 1.00 74.44 C ATOM 876 C SER A 59 -5.975 8.223 -10.339 1.00 41.43 C ATOM 877 O SER A 59 -7.113 8.672 -10.203 1.00 4.30 O ATOM 878 CB SER A 59 -4.476 8.897 -8.448 1.00 45.24 C ATOM 879 OG SER A 59 -5.007 9.124 -7.155 1.00 1.43 O ATOM 0 H SER A 59 -3.269 7.070 -9.689 1.00 52.53 H new ATOM 0 HA SER A 59 -5.879 7.270 -8.429 1.00 74.44 H new ATOM 0 HB2 SER A 59 -3.408 8.691 -8.375 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.586 9.797 -9.053 1.00 45.24 H new ATOM 0 HG SER A 59 -4.352 9.612 -6.614 1.00 1.43 H new