USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot 180:sc= -0.557 USER MOD Set 1.2: A 52 HIS : no HE2:sc= -9.65! C(o=-10!,f=-4.4!) USER MOD Set 2.1: A 44 SER OG : rot -52:sc= 1.97 USER MOD Set 2.2: A 47 THR OG1 : rot -115:sc= 1.26 USER MOD Set 3.1: A 17 THR OG1 : rot 161:sc= 0.0128 USER MOD Set 3.2: A 33 ASN : amide:sc= -0.438 K(o=-0.3,f=-6.3!) USER MOD Set 3.3: A 36 ASN : amide:sc= 0.123 X(o=-0.3,f=-0.67) USER MOD Single : A 9 SER OG : rot -88:sc= 1.14 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -4.84! C(o=-4.8!,f=-7.5!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 120:sc= 0.112 USER MOD Single : A 31 TYR OH : rot 10:sc= -0.703 USER MOD Single : A 34 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.882) USER MOD Single : A 39 ASN : amide:sc= -5.85! C(o=-5.9!,f=-2.1!) USER MOD Single : A 45 ASN : amide:sc= -1.53 K(o=-1.5,f=-0.011) USER MOD Single : A 49 THR OG1 : rot 21:sc= -0.408 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.747 5.163 -1.501 1.00 0.00 N ATOM 70 CA VAL A 6 5.473 3.977 -2.035 1.00 0.00 C ATOM 71 C VAL A 6 5.181 3.835 -3.531 1.00 0.00 C ATOM 72 O VAL A 6 4.113 4.176 -4.000 1.00 0.00 O ATOM 73 CB VAL A 6 5.006 2.716 -1.304 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.699 1.493 -1.904 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.365 2.828 0.180 1.00 0.00 C ATOM 0 HA VAL A 6 6.544 4.108 -1.881 1.00 0.00 H new ATOM 0 HB VAL A 6 3.926 2.611 -1.412 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.367 0.595 -1.384 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.447 1.414 -2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.779 1.597 -1.795 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.033 1.931 0.703 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.445 2.932 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.873 3.701 0.609 1.00 0.00 H new ATOM 85 N ASP A 7 6.122 3.336 -4.284 1.00 0.00 N ATOM 86 CA ASP A 7 5.899 3.175 -5.748 1.00 0.00 C ATOM 87 C ASP A 7 5.170 1.856 -6.013 1.00 0.00 C ATOM 88 O ASP A 7 5.683 0.786 -5.747 1.00 0.00 O ATOM 89 CB ASP A 7 7.248 3.170 -6.470 1.00 0.00 C ATOM 90 CG ASP A 7 7.059 2.685 -7.910 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.928 2.671 -8.367 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.050 2.335 -8.531 1.00 0.00 O ATOM 0 H ASP A 7 7.036 3.033 -3.948 1.00 0.00 H new ATOM 0 HA ASP A 7 5.293 4.002 -6.117 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.677 4.172 -6.467 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.950 2.521 -5.946 1.00 0.00 H new ATOM 97 N CYS A 8 3.977 1.922 -6.541 1.00 0.00 N ATOM 98 CA CYS A 8 3.220 0.673 -6.829 1.00 0.00 C ATOM 99 C CYS A 8 2.928 0.591 -8.331 1.00 0.00 C ATOM 100 O CYS A 8 1.789 0.539 -8.749 1.00 0.00 O ATOM 101 CB CYS A 8 1.897 0.680 -6.051 1.00 0.00 C ATOM 102 SG CYS A 8 2.223 0.926 -4.285 1.00 0.00 S ATOM 0 H CYS A 8 3.495 2.788 -6.785 1.00 0.00 H new ATOM 0 HA CYS A 8 3.813 -0.189 -6.524 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.249 1.473 -6.424 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.369 -0.261 -6.205 1.00 0.00 H new ATOM 107 N SER A 9 3.950 0.570 -9.145 1.00 0.00 N ATOM 108 CA SER A 9 3.728 0.480 -10.618 1.00 0.00 C ATOM 109 C SER A 9 3.713 -0.990 -11.039 1.00 0.00 C ATOM 110 O SER A 9 3.249 -1.338 -12.107 1.00 0.00 O ATOM 111 CB SER A 9 4.853 1.211 -11.354 1.00 0.00 C ATOM 112 OG SER A 9 4.997 0.661 -12.656 1.00 0.00 O ATOM 0 H SER A 9 4.927 0.611 -8.855 1.00 0.00 H new ATOM 0 HA SER A 9 2.774 0.942 -10.870 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.629 2.276 -11.419 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.787 1.115 -10.801 1.00 0.00 H new ATOM 0 HG SER A 9 5.612 -0.101 -12.623 1.00 0.00 H new ATOM 118 N GLU A 10 4.217 -1.855 -10.204 1.00 0.00 N ATOM 119 CA GLU A 10 4.235 -3.305 -10.547 1.00 0.00 C ATOM 120 C GLU A 10 3.009 -3.981 -9.929 1.00 0.00 C ATOM 121 O GLU A 10 3.045 -5.134 -9.551 1.00 0.00 O ATOM 122 CB GLU A 10 5.508 -3.942 -9.986 1.00 0.00 C ATOM 123 CG GLU A 10 6.657 -2.930 -10.041 1.00 0.00 C ATOM 124 CD GLU A 10 6.672 -2.243 -11.409 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.799 -2.941 -12.400 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.556 -1.029 -11.441 1.00 0.00 O ATOM 0 H GLU A 10 4.618 -1.620 -9.296 1.00 0.00 H new ATOM 0 HA GLU A 10 4.215 -3.429 -11.630 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.343 -4.264 -8.958 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.766 -4.831 -10.561 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.539 -2.188 -9.251 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.607 -3.434 -9.866 1.00 0.00 H new ATOM 133 N TYR A 11 1.929 -3.258 -9.815 1.00 0.00 N ATOM 134 CA TYR A 11 0.701 -3.823 -9.217 1.00 0.00 C ATOM 135 C TYR A 11 -0.414 -3.813 -10.274 1.00 0.00 C ATOM 136 O TYR A 11 -0.306 -3.137 -11.277 1.00 0.00 O ATOM 137 CB TYR A 11 0.343 -2.956 -8.005 1.00 0.00 C ATOM 138 CG TYR A 11 1.393 -3.194 -6.943 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.252 -4.246 -6.029 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.523 -2.371 -6.890 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.245 -4.471 -5.064 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.511 -2.594 -5.925 1.00 0.00 C ATOM 143 CZ TYR A 11 3.371 -3.644 -5.011 1.00 0.00 C ATOM 144 OH TYR A 11 4.347 -3.866 -4.060 1.00 0.00 O ATOM 0 H TYR A 11 1.851 -2.287 -10.117 1.00 0.00 H new ATOM 0 HA TYR A 11 0.840 -4.854 -8.891 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.313 -1.903 -8.284 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.647 -3.215 -7.629 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.380 -4.883 -6.067 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.633 -1.561 -7.596 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.140 -5.284 -4.361 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.381 -1.956 -5.886 1.00 0.00 H new ATOM 0 HH TYR A 11 5.061 -3.202 -4.163 1.00 0.00 H new ATOM 154 N PRO A 12 -1.432 -4.592 -10.031 1.00 0.00 N ATOM 155 CA PRO A 12 -1.551 -5.402 -8.815 1.00 0.00 C ATOM 156 C PRO A 12 -0.833 -6.746 -8.990 1.00 0.00 C ATOM 157 O PRO A 12 -0.503 -7.151 -10.086 1.00 0.00 O ATOM 158 CB PRO A 12 -3.066 -5.587 -8.666 1.00 0.00 C ATOM 159 CG PRO A 12 -3.680 -5.360 -10.076 1.00 0.00 C ATOM 160 CD PRO A 12 -2.567 -4.752 -10.953 1.00 0.00 C ATOM 0 HA PRO A 12 -1.096 -4.942 -7.938 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.300 -6.586 -8.297 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.474 -4.877 -7.946 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.036 -6.300 -10.499 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.538 -4.690 -10.021 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.314 -5.407 -11.787 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.872 -3.796 -11.379 1.00 0.00 H new ATOM 168 N LYS A 13 -0.576 -7.426 -7.905 1.00 0.00 N ATOM 169 CA LYS A 13 0.137 -8.734 -7.985 1.00 0.00 C ATOM 170 C LYS A 13 -0.721 -9.830 -7.339 1.00 0.00 C ATOM 171 O LYS A 13 -1.351 -9.597 -6.327 1.00 0.00 O ATOM 172 CB LYS A 13 1.458 -8.612 -7.231 1.00 0.00 C ATOM 173 CG LYS A 13 2.536 -8.067 -8.172 1.00 0.00 C ATOM 174 CD LYS A 13 3.847 -7.890 -7.405 1.00 0.00 C ATOM 175 CE LYS A 13 4.938 -8.750 -8.046 1.00 0.00 C ATOM 176 NZ LYS A 13 5.779 -9.358 -6.976 1.00 0.00 N ATOM 0 H LYS A 13 -0.830 -7.131 -6.962 1.00 0.00 H new ATOM 0 HA LYS A 13 0.321 -8.995 -9.027 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.340 -7.949 -6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.758 -9.585 -6.842 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.682 -8.751 -9.008 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.217 -7.113 -8.592 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.145 -6.842 -7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.711 -8.176 -6.362 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.488 -9.531 -8.659 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.555 -8.142 -8.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.522 -9.943 -7.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.218 -8.605 -6.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.185 -9.951 -6.362 1.00 0.00 H new ATOM 190 N PRO A 14 -0.724 -10.996 -7.945 1.00 0.00 N ATOM 191 CA PRO A 14 -1.502 -12.147 -7.445 1.00 0.00 C ATOM 192 C PRO A 14 -0.773 -12.834 -6.289 1.00 0.00 C ATOM 193 O PRO A 14 -1.113 -13.928 -5.884 1.00 0.00 O ATOM 194 CB PRO A 14 -1.602 -13.067 -8.663 1.00 0.00 C ATOM 195 CG PRO A 14 -0.431 -12.684 -9.600 1.00 0.00 C ATOM 196 CD PRO A 14 0.026 -11.272 -9.193 1.00 0.00 C ATOM 0 HA PRO A 14 -2.478 -11.865 -7.050 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.534 -14.113 -8.365 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.560 -12.940 -9.167 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.388 -13.397 -9.505 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.749 -12.701 -10.642 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.103 -11.233 -9.028 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.204 -10.540 -9.967 1.00 0.00 H new ATOM 204 N ALA A 15 0.221 -12.191 -5.755 1.00 0.00 N ATOM 205 CA ALA A 15 0.979 -12.782 -4.617 1.00 0.00 C ATOM 206 C ALA A 15 1.565 -11.653 -3.769 1.00 0.00 C ATOM 207 O ALA A 15 2.387 -10.883 -4.227 1.00 0.00 O ATOM 208 CB ALA A 15 2.111 -13.657 -5.155 1.00 0.00 C ATOM 0 H ALA A 15 0.546 -11.273 -6.059 1.00 0.00 H new ATOM 0 HA ALA A 15 0.312 -13.392 -4.008 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.665 -14.089 -4.321 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.693 -14.457 -5.766 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.783 -13.050 -5.762 1.00 0.00 H new ATOM 214 N CYS A 16 1.148 -11.540 -2.539 1.00 0.00 N ATOM 215 CA CYS A 16 1.681 -10.452 -1.674 1.00 0.00 C ATOM 216 C CYS A 16 2.883 -10.961 -0.883 1.00 0.00 C ATOM 217 O CYS A 16 2.883 -12.062 -0.370 1.00 0.00 O ATOM 218 CB CYS A 16 0.596 -9.982 -0.703 1.00 0.00 C ATOM 219 SG CYS A 16 -0.768 -9.266 -1.645 1.00 0.00 S ATOM 0 H CYS A 16 0.463 -12.152 -2.096 1.00 0.00 H new ATOM 0 HA CYS A 16 1.989 -9.618 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.240 -10.819 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.004 -9.245 -0.012 1.00 0.00 H new ATOM 224 N THR A 17 3.904 -10.159 -0.775 1.00 0.00 N ATOM 225 CA THR A 17 5.105 -10.586 -0.010 1.00 0.00 C ATOM 226 C THR A 17 4.663 -11.052 1.375 1.00 0.00 C ATOM 227 O THR A 17 3.485 -11.099 1.673 1.00 0.00 O ATOM 228 CB THR A 17 6.065 -9.403 0.131 1.00 0.00 C ATOM 229 OG1 THR A 17 5.318 -8.218 0.367 1.00 0.00 O ATOM 230 CG2 THR A 17 6.880 -9.247 -1.153 1.00 0.00 C ATOM 0 H THR A 17 3.958 -9.226 -1.184 1.00 0.00 H new ATOM 0 HA THR A 17 5.611 -11.399 -0.532 1.00 0.00 H new ATOM 0 HB THR A 17 6.742 -9.581 0.967 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.905 -7.532 0.748 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.563 -8.404 -1.050 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.452 -10.157 -1.334 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.207 -9.069 -1.992 1.00 0.00 H new ATOM 238 N LEU A 18 5.585 -11.392 2.228 1.00 0.00 N ATOM 239 CA LEU A 18 5.186 -11.845 3.586 1.00 0.00 C ATOM 240 C LEU A 18 5.675 -10.838 4.628 1.00 0.00 C ATOM 241 O LEU A 18 5.090 -10.697 5.684 1.00 0.00 O ATOM 242 CB LEU A 18 5.786 -13.224 3.874 1.00 0.00 C ATOM 243 CG LEU A 18 7.311 -13.121 3.930 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.856 -14.153 4.920 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.888 -13.393 2.539 1.00 0.00 C ATOM 0 H LEU A 18 6.589 -11.376 2.046 1.00 0.00 H new ATOM 0 HA LEU A 18 4.099 -11.914 3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.403 -13.608 4.820 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.488 -13.930 3.099 1.00 0.00 H new ATOM 0 HG LEU A 18 7.598 -12.121 4.255 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.943 -14.080 4.960 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.443 -13.961 5.910 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.571 -15.154 4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.975 -13.320 2.575 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.602 -14.394 2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.499 -12.659 1.834 1.00 0.00 H new ATOM 257 N GLU A 19 6.731 -10.121 4.343 1.00 0.00 N ATOM 258 CA GLU A 19 7.221 -9.128 5.315 1.00 0.00 C ATOM 259 C GLU A 19 6.033 -8.296 5.766 1.00 0.00 C ATOM 260 O GLU A 19 4.990 -8.294 5.141 1.00 0.00 O ATOM 261 CB GLU A 19 8.268 -8.226 4.655 1.00 0.00 C ATOM 262 CG GLU A 19 7.841 -7.903 3.223 1.00 0.00 C ATOM 263 CD GLU A 19 8.622 -8.783 2.245 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.204 -9.758 2.690 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.625 -8.465 1.066 1.00 0.00 O ATOM 0 H GLU A 19 7.267 -10.188 3.478 1.00 0.00 H new ATOM 0 HA GLU A 19 7.684 -9.625 6.167 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.381 -7.305 5.227 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.239 -8.721 4.652 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.771 -8.072 3.105 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.024 -6.850 3.007 1.00 0.00 H new ATOM 272 N TYR A 20 6.168 -7.606 6.844 1.00 0.00 N ATOM 273 CA TYR A 20 5.025 -6.790 7.333 1.00 0.00 C ATOM 274 C TYR A 20 5.347 -5.304 7.260 1.00 0.00 C ATOM 275 O TYR A 20 6.383 -4.843 7.699 1.00 0.00 O ATOM 276 CB TYR A 20 4.678 -7.168 8.769 1.00 0.00 C ATOM 277 CG TYR A 20 3.351 -6.550 9.147 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.277 -6.592 8.247 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.192 -5.936 10.396 1.00 0.00 C ATOM 280 CE1 TYR A 20 1.047 -6.021 8.595 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.960 -5.365 10.744 1.00 0.00 C ATOM 282 CZ TYR A 20 0.888 -5.407 9.843 1.00 0.00 C ATOM 283 OH TYR A 20 -0.325 -4.846 10.186 1.00 0.00 O ATOM 0 H TYR A 20 7.013 -7.565 7.413 1.00 0.00 H new ATOM 0 HA TYR A 20 4.169 -6.994 6.690 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.628 -8.252 8.869 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.459 -6.821 9.446 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.399 -7.065 7.284 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.018 -5.903 11.091 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.221 -6.054 7.900 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.837 -4.892 11.707 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.265 -4.463 11.086 1.00 0.00 H new ATOM 293 N ARG A 21 4.440 -4.562 6.708 1.00 0.00 N ATOM 294 CA ARG A 21 4.613 -3.090 6.579 1.00 0.00 C ATOM 295 C ARG A 21 3.232 -2.483 6.341 1.00 0.00 C ATOM 296 O ARG A 21 2.834 -2.280 5.213 1.00 0.00 O ATOM 297 CB ARG A 21 5.525 -2.778 5.390 1.00 0.00 C ATOM 298 CG ARG A 21 6.961 -3.176 5.732 1.00 0.00 C ATOM 299 CD ARG A 21 7.934 -2.334 4.904 1.00 0.00 C ATOM 300 NE ARG A 21 8.404 -1.180 5.719 1.00 0.00 N ATOM 301 CZ ARG A 21 8.872 -0.111 5.134 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.144 -0.021 4.861 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.066 0.866 4.821 1.00 0.00 N ATOM 0 H ARG A 21 3.563 -4.919 6.330 1.00 0.00 H new ATOM 0 HA ARG A 21 5.066 -2.676 7.480 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.187 -3.319 4.506 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.478 -1.716 5.150 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.148 -3.026 6.795 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.115 -4.235 5.527 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.783 -2.942 4.590 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.444 -1.978 3.998 1.00 0.00 H new ATOM 0 HE ARG A 21 8.360 -1.225 6.737 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.773 -0.786 5.105 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.510 0.814 4.404 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.071 0.794 5.033 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.431 1.702 4.364 1.00 0.00 H new ATOM 317 N PRO A 22 2.526 -2.234 7.410 1.00 0.00 N ATOM 318 CA PRO A 22 1.162 -1.693 7.336 1.00 0.00 C ATOM 319 C PRO A 22 1.154 -0.266 6.812 1.00 0.00 C ATOM 320 O PRO A 22 1.639 0.644 7.448 1.00 0.00 O ATOM 321 CB PRO A 22 0.654 -1.768 8.777 1.00 0.00 C ATOM 322 CG PRO A 22 1.913 -1.842 9.671 1.00 0.00 C ATOM 323 CD PRO A 22 3.028 -2.433 8.786 1.00 0.00 C ATOM 0 HA PRO A 22 0.530 -2.250 6.644 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.051 -0.894 9.024 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.021 -2.643 8.922 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.189 -0.854 10.039 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.735 -2.469 10.545 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.978 -1.922 8.944 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.194 -3.488 9.003 1.00 0.00 H new ATOM 331 N LEU A 23 0.603 -0.063 5.648 1.00 0.00 N ATOM 332 CA LEU A 23 0.552 1.303 5.085 1.00 0.00 C ATOM 333 C LEU A 23 -0.893 1.794 5.157 1.00 0.00 C ATOM 334 O LEU A 23 -1.804 1.133 4.698 1.00 0.00 O ATOM 335 CB LEU A 23 1.027 1.263 3.633 1.00 0.00 C ATOM 336 CG LEU A 23 2.209 0.294 3.509 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.174 -0.385 2.145 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.517 1.067 3.656 1.00 0.00 C ATOM 0 H LEU A 23 0.187 -0.789 5.066 1.00 0.00 H new ATOM 0 HA LEU A 23 1.197 1.979 5.646 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.213 0.946 2.981 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.325 2.260 3.309 1.00 0.00 H new ATOM 0 HG LEU A 23 2.140 -0.461 4.292 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.015 -1.073 2.059 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.241 -0.938 2.038 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.241 0.369 1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.358 0.379 3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.583 1.823 2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.545 1.552 4.632 1.00 0.00 H new ATOM 350 N CYS A 24 -1.119 2.937 5.741 1.00 0.00 N ATOM 351 CA CYS A 24 -2.514 3.447 5.841 1.00 0.00 C ATOM 352 C CYS A 24 -2.910 4.065 4.497 1.00 0.00 C ATOM 353 O CYS A 24 -2.079 4.312 3.646 1.00 0.00 O ATOM 354 CB CYS A 24 -2.616 4.493 6.961 1.00 0.00 C ATOM 355 SG CYS A 24 -4.346 4.985 7.195 1.00 0.00 S ATOM 0 H CYS A 24 -0.403 3.537 6.151 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.191 2.627 6.079 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.217 4.084 7.889 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.012 5.365 6.711 1.00 0.00 H new ATOM 360 N GLY A 25 -4.176 4.279 4.293 1.00 0.00 N ATOM 361 CA GLY A 25 -4.657 4.847 3.004 1.00 0.00 C ATOM 362 C GLY A 25 -5.702 5.921 3.263 1.00 0.00 C ATOM 363 O GLY A 25 -6.186 6.075 4.365 1.00 0.00 O ATOM 0 H GLY A 25 -4.910 4.082 4.974 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.820 5.270 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.082 4.057 2.386 1.00 0.00 H new ATOM 367 N SER A 26 -6.044 6.676 2.259 1.00 0.00 N ATOM 368 CA SER A 26 -7.057 7.749 2.458 1.00 0.00 C ATOM 369 C SER A 26 -8.409 7.108 2.774 1.00 0.00 C ATOM 370 O SER A 26 -9.266 7.715 3.384 1.00 0.00 O ATOM 371 CB SER A 26 -7.166 8.602 1.194 1.00 0.00 C ATOM 372 OG SER A 26 -8.233 9.530 1.344 1.00 0.00 O ATOM 0 H SER A 26 -5.669 6.598 1.314 1.00 0.00 H new ATOM 0 HA SER A 26 -6.755 8.389 3.287 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.230 9.132 1.017 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.341 7.966 0.326 1.00 0.00 H new ATOM 0 HG SER A 26 -8.305 10.080 0.536 1.00 0.00 H new ATOM 378 N ASP A 27 -8.600 5.878 2.377 1.00 0.00 N ATOM 379 CA ASP A 27 -9.894 5.192 2.670 1.00 0.00 C ATOM 380 C ASP A 27 -10.086 5.110 4.187 1.00 0.00 C ATOM 381 O ASP A 27 -11.165 4.823 4.667 1.00 0.00 O ATOM 382 CB ASP A 27 -9.882 3.777 2.080 1.00 0.00 C ATOM 383 CG ASP A 27 -8.473 3.190 2.175 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.803 3.465 3.157 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.088 2.477 1.263 1.00 0.00 O ATOM 0 H ASP A 27 -7.918 5.319 1.864 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.712 5.757 2.223 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.587 3.143 2.617 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.206 3.804 1.040 1.00 0.00 H new ATOM 390 N ASN A 28 -9.041 5.363 4.936 1.00 0.00 N ATOM 391 CA ASN A 28 -9.125 5.318 6.427 1.00 0.00 C ATOM 392 C ASN A 28 -8.880 3.890 6.925 1.00 0.00 C ATOM 393 O ASN A 28 -9.274 3.530 8.016 1.00 0.00 O ATOM 394 CB ASN A 28 -10.501 5.799 6.894 1.00 0.00 C ATOM 395 CG ASN A 28 -10.933 7.009 6.062 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.106 7.763 5.590 1.00 0.00 O ATOM 397 ND2 ASN A 28 -12.204 7.226 5.860 1.00 0.00 N ATOM 0 H ASN A 28 -8.119 5.602 4.570 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.360 5.976 6.839 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.231 4.996 6.793 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.465 6.066 7.950 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.503 8.029 5.306 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.899 6.593 6.256 1.00 0.00 H new ATOM 404 N LYS A 29 -8.221 3.077 6.144 1.00 0.00 N ATOM 405 CA LYS A 29 -7.945 1.681 6.588 1.00 0.00 C ATOM 406 C LYS A 29 -6.451 1.398 6.479 1.00 0.00 C ATOM 407 O LYS A 29 -5.690 2.180 5.946 1.00 0.00 O ATOM 408 CB LYS A 29 -8.708 0.676 5.716 1.00 0.00 C ATOM 409 CG LYS A 29 -9.181 1.349 4.433 1.00 0.00 C ATOM 410 CD LYS A 29 -10.168 0.434 3.704 1.00 0.00 C ATOM 411 CE LYS A 29 -9.478 -0.208 2.498 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.432 -1.119 1.805 1.00 0.00 N ATOM 0 H LYS A 29 -7.863 3.319 5.220 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.273 1.576 7.622 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.065 -0.171 5.476 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.563 0.281 6.265 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.657 2.302 4.665 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.329 1.567 3.789 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.532 -0.339 4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.036 1.006 3.377 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.132 0.564 1.811 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.598 -0.764 2.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.963 -1.555 0.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.742 -1.863 2.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.258 -0.576 1.482 1.00 0.00 H new ATOM 426 N THR A 30 -6.034 0.276 6.984 1.00 0.00 N ATOM 427 CA THR A 30 -4.590 -0.091 6.925 1.00 0.00 C ATOM 428 C THR A 30 -4.388 -1.165 5.854 1.00 0.00 C ATOM 429 O THR A 30 -5.322 -1.818 5.434 1.00 0.00 O ATOM 430 CB THR A 30 -4.156 -0.657 8.284 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.182 0.376 9.255 1.00 0.00 O ATOM 432 CG2 THR A 30 -2.739 -1.235 8.189 1.00 0.00 C ATOM 0 H THR A 30 -6.634 -0.411 7.440 1.00 0.00 H new ATOM 0 HA THR A 30 -3.997 0.792 6.684 1.00 0.00 H new ATOM 0 HB THR A 30 -4.843 -1.452 8.574 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.809 0.138 9.969 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.443 -1.633 9.159 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.721 -2.034 7.448 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.045 -0.449 7.892 1.00 0.00 H new ATOM 440 N TYR A 31 -3.175 -1.375 5.434 1.00 0.00 N ATOM 441 CA TYR A 31 -2.912 -2.430 4.422 1.00 0.00 C ATOM 442 C TYR A 31 -1.835 -3.355 4.975 1.00 0.00 C ATOM 443 O TYR A 31 -0.744 -2.927 5.280 1.00 0.00 O ATOM 444 CB TYR A 31 -2.469 -1.813 3.090 1.00 0.00 C ATOM 445 CG TYR A 31 -3.675 -1.195 2.426 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.101 0.085 2.801 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.377 -1.909 1.450 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.230 0.651 2.198 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.504 -1.343 0.846 1.00 0.00 C ATOM 450 CZ TYR A 31 -5.932 -0.063 1.221 1.00 0.00 C ATOM 451 OH TYR A 31 -7.047 0.493 0.630 1.00 0.00 O ATOM 0 H TYR A 31 -2.353 -0.860 5.749 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.824 -2.993 4.226 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.701 -1.058 3.259 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.031 -2.576 2.446 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.558 0.635 3.555 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.049 -2.897 1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.559 1.638 2.487 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.045 -1.893 0.090 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.113 1.438 0.881 1.00 0.00 H new ATOM 461 N GLY A 32 -2.160 -4.612 5.145 1.00 0.00 N ATOM 462 CA GLY A 32 -1.190 -5.585 5.730 1.00 0.00 C ATOM 463 C GLY A 32 0.250 -5.231 5.352 1.00 0.00 C ATOM 464 O GLY A 32 1.108 -5.116 6.202 1.00 0.00 O ATOM 0 H GLY A 32 -3.067 -5.009 4.900 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.291 -5.595 6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.424 -6.590 5.379 1.00 0.00 H new ATOM 468 N ASN A 33 0.532 -5.055 4.091 1.00 0.00 N ATOM 469 CA ASN A 33 1.924 -4.709 3.704 1.00 0.00 C ATOM 470 C ASN A 33 1.922 -3.953 2.383 1.00 0.00 C ATOM 471 O ASN A 33 0.901 -3.500 1.912 1.00 0.00 O ATOM 472 CB ASN A 33 2.774 -5.978 3.578 1.00 0.00 C ATOM 473 CG ASN A 33 2.155 -6.936 2.562 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.122 -6.654 1.988 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.756 -8.070 2.316 1.00 0.00 N ATOM 0 H ASN A 33 -0.133 -5.135 3.322 1.00 0.00 H new ATOM 0 HA ASN A 33 2.355 -4.075 4.479 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.786 -5.716 3.270 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.853 -6.468 4.548 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.358 -8.722 1.640 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.623 -8.303 2.800 1.00 0.00 H new ATOM 482 N LYS A 34 3.070 -3.796 1.800 1.00 0.00 N ATOM 483 CA LYS A 34 3.173 -3.047 0.520 1.00 0.00 C ATOM 484 C LYS A 34 2.287 -3.668 -0.557 1.00 0.00 C ATOM 485 O LYS A 34 1.734 -2.972 -1.376 1.00 0.00 O ATOM 486 CB LYS A 34 4.622 -3.077 0.049 1.00 0.00 C ATOM 487 CG LYS A 34 4.974 -4.502 -0.390 1.00 0.00 C ATOM 488 CD LYS A 34 6.494 -4.671 -0.405 1.00 0.00 C ATOM 489 CE LYS A 34 7.023 -4.371 -1.808 1.00 0.00 C ATOM 490 NZ LYS A 34 7.169 -2.897 -1.979 1.00 0.00 N ATOM 0 H LYS A 34 3.954 -4.158 2.158 1.00 0.00 H new ATOM 0 HA LYS A 34 2.841 -2.023 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.763 -2.382 -0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.286 -2.756 0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.524 -5.225 0.290 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.566 -4.700 -1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.953 -3.999 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.761 -5.687 -0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.984 -4.862 -1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.340 -4.769 -2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.934 -2.700 -2.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.278 -2.499 -2.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.397 -2.462 -1.062 1.00 0.00 H new ATOM 504 N CYS A 35 2.156 -4.960 -0.591 1.00 0.00 N ATOM 505 CA CYS A 35 1.308 -5.570 -1.645 1.00 0.00 C ATOM 506 C CYS A 35 -0.123 -5.066 -1.509 1.00 0.00 C ATOM 507 O CYS A 35 -0.663 -4.455 -2.404 1.00 0.00 O ATOM 508 CB CYS A 35 1.310 -7.089 -1.511 1.00 0.00 C ATOM 509 SG CYS A 35 0.121 -7.786 -2.686 1.00 0.00 S ATOM 0 H CYS A 35 2.594 -5.614 0.057 1.00 0.00 H new ATOM 0 HA CYS A 35 1.710 -5.291 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.307 -7.483 -1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.047 -7.378 -0.493 1.00 0.00 H new ATOM 514 N ASN A 36 -0.745 -5.340 -0.402 1.00 0.00 N ATOM 515 CA ASN A 36 -2.156 -4.904 -0.205 1.00 0.00 C ATOM 516 C ASN A 36 -2.291 -3.387 -0.393 1.00 0.00 C ATOM 517 O ASN A 36 -3.235 -2.916 -0.994 1.00 0.00 O ATOM 518 CB ASN A 36 -2.611 -5.290 1.203 1.00 0.00 C ATOM 519 CG ASN A 36 -2.838 -6.802 1.266 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.955 -7.265 1.153 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.817 -7.598 1.443 1.00 0.00 N ATOM 0 H ASN A 36 -0.337 -5.850 0.381 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.782 -5.399 -0.948 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.859 -4.993 1.934 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.530 -4.762 1.458 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.959 -8.607 1.486 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.878 -7.210 1.538 1.00 0.00 H new ATOM 528 N PHE A 37 -1.370 -2.612 0.120 1.00 0.00 N ATOM 529 CA PHE A 37 -1.483 -1.131 -0.039 1.00 0.00 C ATOM 530 C PHE A 37 -1.440 -0.774 -1.506 1.00 0.00 C ATOM 531 O PHE A 37 -2.190 0.041 -2.003 1.00 0.00 O ATOM 532 CB PHE A 37 -0.330 -0.427 0.677 1.00 0.00 C ATOM 533 CG PHE A 37 -0.561 1.046 0.580 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.568 1.676 1.304 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.227 1.764 -0.305 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.783 3.053 1.137 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.027 3.136 -0.473 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.983 3.782 0.249 1.00 0.00 C ATOM 0 H PHE A 37 -0.553 -2.936 0.637 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.428 -0.807 0.397 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.282 -0.738 1.721 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.623 -0.695 0.221 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.180 1.109 1.990 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.999 1.260 -0.867 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.565 3.550 1.693 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.648 3.695 -1.156 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.145 4.842 0.121 1.00 0.00 H new ATOM 548 N CYS A 38 -0.551 -1.390 -2.183 1.00 0.00 N ATOM 549 CA CYS A 38 -0.393 -1.130 -3.639 1.00 0.00 C ATOM 550 C CYS A 38 -1.605 -1.689 -4.382 1.00 0.00 C ATOM 551 O CYS A 38 -1.941 -1.242 -5.456 1.00 0.00 O ATOM 552 CB CYS A 38 0.879 -1.802 -4.156 1.00 0.00 C ATOM 553 SG CYS A 38 2.336 -0.941 -3.511 1.00 0.00 S ATOM 0 H CYS A 38 0.094 -2.080 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.319 -0.056 -3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.899 -2.848 -3.850 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.891 -1.789 -5.246 1.00 0.00 H new ATOM 558 N ASN A 39 -2.273 -2.655 -3.813 1.00 0.00 N ATOM 559 CA ASN A 39 -3.468 -3.227 -4.474 1.00 0.00 C ATOM 560 C ASN A 39 -4.616 -2.235 -4.329 1.00 0.00 C ATOM 561 O ASN A 39 -5.527 -2.191 -5.133 1.00 0.00 O ATOM 562 CB ASN A 39 -3.835 -4.537 -3.783 1.00 0.00 C ATOM 563 CG ASN A 39 -2.655 -5.508 -3.819 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.705 -6.559 -3.213 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.591 -5.207 -4.506 1.00 0.00 N ATOM 0 H ASN A 39 -2.036 -3.072 -2.913 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.270 -3.417 -5.529 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.122 -4.342 -2.750 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.698 -4.985 -4.275 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.802 -5.853 -4.534 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.546 -4.325 -5.016 1.00 0.00 H new ATOM 572 N ALA A 40 -4.571 -1.424 -3.309 1.00 0.00 N ATOM 573 CA ALA A 40 -5.646 -0.419 -3.116 1.00 0.00 C ATOM 574 C ALA A 40 -5.389 0.737 -4.075 1.00 0.00 C ATOM 575 O ALA A 40 -6.301 1.347 -4.595 1.00 0.00 O ATOM 576 CB ALA A 40 -5.624 0.091 -1.675 1.00 0.00 C ATOM 0 H ALA A 40 -3.835 -1.416 -2.602 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.621 -0.865 -3.313 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.415 0.829 -1.538 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.783 -0.743 -0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.658 0.552 -1.467 1.00 0.00 H new ATOM 582 N VAL A 41 -4.141 1.024 -4.327 1.00 0.00 N ATOM 583 CA VAL A 41 -3.801 2.120 -5.271 1.00 0.00 C ATOM 584 C VAL A 41 -4.202 1.680 -6.680 1.00 0.00 C ATOM 585 O VAL A 41 -4.849 2.398 -7.413 1.00 0.00 O ATOM 586 CB VAL A 41 -2.290 2.364 -5.235 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.938 3.563 -6.122 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.851 2.638 -3.794 1.00 0.00 C ATOM 0 H VAL A 41 -3.341 0.543 -3.917 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.325 3.035 -4.994 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.772 1.481 -5.608 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.862 3.733 -6.093 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.246 3.360 -7.148 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.455 4.450 -5.757 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.775 2.812 -3.768 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.370 3.519 -3.417 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.095 1.778 -3.170 1.00 0.00 H new ATOM 598 N VAL A 42 -3.817 0.492 -7.054 1.00 0.00 N ATOM 599 CA VAL A 42 -4.156 -0.025 -8.407 1.00 0.00 C ATOM 600 C VAL A 42 -5.671 -0.170 -8.533 1.00 0.00 C ATOM 601 O VAL A 42 -6.236 -0.010 -9.597 1.00 0.00 O ATOM 602 CB VAL A 42 -3.485 -1.391 -8.606 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.971 -1.225 -8.520 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.940 -2.369 -7.517 1.00 0.00 C ATOM 0 H VAL A 42 -3.276 -0.149 -6.473 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.799 0.670 -9.167 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.767 -1.784 -9.583 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.490 -2.193 -8.661 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.636 -0.537 -9.296 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.704 -0.826 -7.541 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.457 -3.334 -7.670 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.666 -1.977 -6.538 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.022 -2.493 -7.568 1.00 0.00 H new ATOM 614 N GLU A 43 -6.333 -0.470 -7.454 1.00 0.00 N ATOM 615 CA GLU A 43 -7.810 -0.623 -7.508 1.00 0.00 C ATOM 616 C GLU A 43 -8.475 0.711 -7.164 1.00 0.00 C ATOM 617 O GLU A 43 -9.677 0.857 -7.271 1.00 0.00 O ATOM 618 CB GLU A 43 -8.259 -1.686 -6.502 1.00 0.00 C ATOM 619 CG GLU A 43 -9.358 -2.546 -7.128 1.00 0.00 C ATOM 620 CD GLU A 43 -10.589 -2.545 -6.220 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.415 -2.423 -5.019 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.685 -2.666 -6.742 1.00 0.00 O ATOM 0 H GLU A 43 -5.914 -0.616 -6.535 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.101 -0.930 -8.513 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.413 -2.310 -6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.628 -1.210 -5.593 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.620 -2.159 -8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.999 -3.565 -7.271 1.00 0.00 H new ATOM 629 N SER A 44 -7.714 1.679 -6.730 1.00 0.00 N ATOM 630 CA SER A 44 -8.331 2.984 -6.359 1.00 0.00 C ATOM 631 C SER A 44 -7.922 4.083 -7.344 1.00 0.00 C ATOM 632 O SER A 44 -8.110 5.254 -7.081 1.00 0.00 O ATOM 633 CB SER A 44 -7.883 3.378 -4.953 1.00 0.00 C ATOM 634 OG SER A 44 -8.485 4.618 -4.603 1.00 0.00 O ATOM 0 H SER A 44 -6.702 1.624 -6.617 1.00 0.00 H new ATOM 0 HA SER A 44 -9.415 2.873 -6.391 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.168 2.607 -4.238 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.797 3.463 -4.914 1.00 0.00 H new ATOM 0 HG SER A 44 -8.316 5.275 -5.311 1.00 0.00 H new ATOM 640 N ASN A 45 -7.371 3.732 -8.470 1.00 0.00 N ATOM 641 CA ASN A 45 -6.964 4.777 -9.448 1.00 0.00 C ATOM 642 C ASN A 45 -6.067 5.806 -8.750 1.00 0.00 C ATOM 643 O ASN A 45 -6.266 6.999 -8.864 1.00 0.00 O ATOM 644 CB ASN A 45 -8.207 5.479 -10.001 1.00 0.00 C ATOM 645 CG ASN A 45 -8.877 4.601 -11.063 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.509 5.108 -11.969 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.767 3.304 -10.994 1.00 0.00 N ATOM 0 H ASN A 45 -7.185 2.771 -8.755 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.418 4.311 -10.268 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.908 5.685 -9.192 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.929 6.440 -10.434 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.211 2.716 -11.700 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.237 2.877 -10.234 1.00 0.00 H new ATOM 654 N GLY A 46 -5.082 5.346 -8.031 1.00 0.00 N ATOM 655 CA GLY A 46 -4.160 6.279 -7.320 1.00 0.00 C ATOM 656 C GLY A 46 -4.953 7.374 -6.605 1.00 0.00 C ATOM 657 O GLY A 46 -4.509 8.500 -6.485 1.00 0.00 O ATOM 0 H GLY A 46 -4.873 4.356 -7.904 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.559 5.726 -6.598 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.468 6.729 -8.032 1.00 0.00 H new ATOM 661 N THR A 47 -6.106 7.042 -6.098 1.00 0.00 N ATOM 662 CA THR A 47 -6.917 8.045 -5.353 1.00 0.00 C ATOM 663 C THR A 47 -6.933 7.651 -3.875 1.00 0.00 C ATOM 664 O THR A 47 -7.608 8.250 -3.063 1.00 0.00 O ATOM 665 CB THR A 47 -8.345 8.061 -5.898 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.007 6.857 -5.532 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.303 8.181 -7.419 1.00 0.00 C ATOM 0 H THR A 47 -6.524 6.114 -6.168 1.00 0.00 H new ATOM 0 HA THR A 47 -6.485 9.039 -5.471 1.00 0.00 H new ATOM 0 HB THR A 47 -8.886 8.910 -5.481 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.221 6.343 -6.339 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.320 8.193 -7.811 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.796 9.105 -7.697 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.763 7.331 -7.836 1.00 0.00 H new ATOM 675 N LEU A 48 -6.184 6.637 -3.531 1.00 0.00 N ATOM 676 CA LEU A 48 -6.129 6.172 -2.119 1.00 0.00 C ATOM 677 C LEU A 48 -5.117 7.024 -1.349 1.00 0.00 C ATOM 678 O LEU A 48 -5.393 7.552 -0.299 1.00 0.00 O ATOM 679 CB LEU A 48 -5.717 4.676 -2.119 1.00 0.00 C ATOM 680 CG LEU A 48 -4.417 4.429 -1.330 1.00 0.00 C ATOM 681 CD1 LEU A 48 -4.678 4.623 0.165 1.00 0.00 C ATOM 682 CD2 LEU A 48 -3.926 3.005 -1.593 1.00 0.00 C ATOM 0 H LEU A 48 -5.602 6.106 -4.179 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.099 6.275 -1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.521 4.080 -1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.586 4.337 -3.147 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.654 5.138 -1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.757 4.448 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.022 5.641 0.345 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.441 3.918 0.496 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.006 2.829 -1.035 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.687 2.293 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.735 2.877 -2.658 1.00 0.00 H new ATOM 694 N THR A 49 -3.946 7.128 -1.879 1.00 0.00 N ATOM 695 CA THR A 49 -2.858 7.893 -1.236 1.00 0.00 C ATOM 696 C THR A 49 -2.602 7.374 0.172 1.00 0.00 C ATOM 697 O THR A 49 -3.479 7.314 1.011 1.00 0.00 O ATOM 698 CB THR A 49 -3.183 9.372 -1.197 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.395 9.594 -0.494 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.306 9.889 -2.622 1.00 0.00 C ATOM 0 H THR A 49 -3.686 6.698 -2.767 1.00 0.00 H new ATOM 0 HA THR A 49 -1.955 7.757 -1.831 1.00 0.00 H new ATOM 0 HB THR A 49 -2.385 9.904 -0.679 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.582 8.827 0.086 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.540 10.953 -2.604 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.364 9.733 -3.148 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.102 9.351 -3.137 1.00 0.00 H new ATOM 708 N LEU A 50 -1.384 7.008 0.414 1.00 0.00 N ATOM 709 CA LEU A 50 -0.972 6.485 1.736 1.00 0.00 C ATOM 710 C LEU A 50 -1.186 7.572 2.794 1.00 0.00 C ATOM 711 O LEU A 50 -0.745 8.693 2.642 1.00 0.00 O ATOM 712 CB LEU A 50 0.517 6.139 1.628 1.00 0.00 C ATOM 713 CG LEU A 50 1.172 6.074 3.003 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.879 4.716 3.635 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.677 6.248 2.831 1.00 0.00 C ATOM 0 H LEU A 50 -0.631 7.051 -0.273 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.552 5.608 2.022 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.634 5.181 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.023 6.887 1.017 1.00 0.00 H new ATOM 0 HG LEU A 50 0.780 6.861 3.648 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.345 4.664 4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.199 4.587 3.737 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.281 3.925 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.162 6.204 3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.065 5.451 2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.881 7.213 2.367 1.00 0.00 H new ATOM 727 N SER A 51 -1.844 7.249 3.871 1.00 0.00 N ATOM 728 CA SER A 51 -2.066 8.261 4.941 1.00 0.00 C ATOM 729 C SER A 51 -0.811 8.381 5.766 1.00 0.00 C ATOM 730 O SER A 51 -0.556 9.378 6.409 1.00 0.00 O ATOM 731 CB SER A 51 -3.250 7.813 5.798 1.00 0.00 C ATOM 732 OG SER A 51 -3.662 8.871 6.654 1.00 0.00 O ATOM 0 H SER A 51 -2.238 6.327 4.057 1.00 0.00 H new ATOM 0 HA SER A 51 -2.293 9.238 4.514 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.078 7.510 5.158 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.971 6.943 6.392 1.00 0.00 H new ATOM 0 HG SER A 51 -4.421 8.575 7.198 1.00 0.00 H new ATOM 738 N HIS A 52 -0.022 7.368 5.714 1.00 0.00 N ATOM 739 CA HIS A 52 1.260 7.355 6.469 1.00 0.00 C ATOM 740 C HIS A 52 1.673 5.908 6.710 1.00 0.00 C ATOM 741 O HIS A 52 0.846 5.020 6.751 1.00 0.00 O ATOM 742 CB HIS A 52 1.094 8.052 7.824 1.00 0.00 C ATOM 743 CG HIS A 52 -0.156 7.557 8.505 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.126 6.506 9.407 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.472 7.958 8.438 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.382 6.310 9.846 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.242 7.169 9.289 1.00 0.00 N ATOM 0 H HIS A 52 -0.206 6.524 5.171 1.00 0.00 H new ATOM 0 HA HIS A 52 2.018 7.882 5.889 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.963 7.856 8.452 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.039 9.131 7.683 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.699 5.977 9.687 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.849 8.760 7.821 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.662 5.551 10.561 1.00 0.00 H new ATOM 755 N PHE A 53 2.936 5.654 6.883 1.00 0.00 N ATOM 756 CA PHE A 53 3.371 4.260 7.133 1.00 0.00 C ATOM 757 C PHE A 53 2.764 3.788 8.451 1.00 0.00 C ATOM 758 O PHE A 53 2.259 4.572 9.231 1.00 0.00 O ATOM 759 CB PHE A 53 4.895 4.202 7.197 1.00 0.00 C ATOM 760 CG PHE A 53 5.447 4.398 5.805 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.730 5.688 5.342 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.670 3.291 4.974 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.235 5.874 4.050 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.174 3.477 3.683 1.00 0.00 C ATOM 765 CZ PHE A 53 6.457 4.768 3.220 1.00 0.00 C ATOM 0 H PHE A 53 3.682 6.349 6.862 1.00 0.00 H new ATOM 0 HA PHE A 53 3.035 3.610 6.326 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.275 4.974 7.866 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.220 3.243 7.601 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.559 6.541 5.982 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.453 2.295 5.331 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.453 6.870 3.693 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.345 2.624 3.043 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.846 4.911 2.223 1.00 0.00 H new ATOM 775 N GLY A 54 2.790 2.516 8.698 1.00 0.00 N ATOM 776 CA GLY A 54 2.193 1.995 9.956 1.00 0.00 C ATOM 777 C GLY A 54 0.688 1.806 9.746 1.00 0.00 C ATOM 778 O GLY A 54 0.184 1.916 8.647 1.00 0.00 O ATOM 0 H GLY A 54 3.198 1.811 8.085 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.658 1.048 10.230 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.375 2.689 10.776 1.00 0.00 H new ATOM 782 N LYS A 55 -0.043 1.571 10.795 1.00 0.00 N ATOM 783 CA LYS A 55 -1.515 1.423 10.652 1.00 0.00 C ATOM 784 C LYS A 55 -2.156 2.795 10.888 1.00 0.00 C ATOM 785 O LYS A 55 -1.550 3.681 11.455 1.00 0.00 O ATOM 786 CB LYS A 55 -2.063 0.412 11.670 1.00 0.00 C ATOM 787 CG LYS A 55 -1.034 -0.695 11.964 1.00 0.00 C ATOM 788 CD LYS A 55 0.040 -0.198 12.935 1.00 0.00 C ATOM 789 CE LYS A 55 0.167 -1.177 14.106 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.478 -0.592 15.316 1.00 0.00 N ATOM 0 H LYS A 55 0.314 1.475 11.746 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.751 1.055 9.653 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.321 0.927 12.595 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.981 -0.033 11.286 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.539 -1.563 12.387 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.567 -1.020 11.034 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.996 -0.106 12.420 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.220 0.794 13.304 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.305 -2.126 13.853 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.218 -1.386 14.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.392 -1.257 16.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.009 0.303 15.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.484 -0.414 15.121 1.00 0.00 H new ATOM 804 N CYS A 56 -3.373 2.977 10.462 1.00 0.00 N ATOM 805 CA CYS A 56 -4.057 4.285 10.658 1.00 0.00 C ATOM 806 C CYS A 56 -4.293 4.527 12.150 1.00 0.00 C ATOM 807 O CYS A 56 -4.659 5.638 12.499 1.00 0.00 O ATOM 808 CB CYS A 56 -5.399 4.254 9.927 1.00 0.00 C ATOM 809 SG CYS A 56 -5.166 3.506 8.297 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.106 3.598 12.919 1.00 0.00 O ATOM 0 H CYS A 56 -3.929 2.269 9.982 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.436 5.088 10.262 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.128 3.683 10.502 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.795 5.264 9.824 1.00 0.00 H new