USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.601 X(o=-0.6,f=-0.48) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -42:sc= 0.286 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -120:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00873) USER MOD Single : A 28 HIS : no HD1:sc= -0.435 X(o=-0.44,f=-0.49) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 7.374 6.740 -0.466 1.00 0.00 N ATOM 19 CA CYS A 2 7.471 5.281 -0.128 1.00 0.00 C ATOM 20 C CYS A 2 6.863 5.008 1.257 1.00 0.00 C ATOM 21 O CYS A 2 7.559 4.955 2.255 1.00 0.00 O ATOM 22 CB CYS A 2 8.971 4.952 -0.149 1.00 0.00 C ATOM 23 SG CYS A 2 9.283 3.634 -1.349 1.00 0.00 S ATOM 0 HA CYS A 2 6.920 4.661 -0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.545 5.841 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.300 4.641 0.843 1.00 0.00 H new ATOM 28 N LEU A 3 5.565 4.835 1.321 1.00 0.00 N ATOM 29 CA LEU A 3 4.902 4.564 2.636 1.00 0.00 C ATOM 30 C LEU A 3 5.223 3.139 3.104 1.00 0.00 C ATOM 31 O LEU A 3 5.377 2.234 2.304 1.00 0.00 O ATOM 32 CB LEU A 3 3.396 4.721 2.382 1.00 0.00 C ATOM 33 CG LEU A 3 3.080 6.152 1.925 1.00 0.00 C ATOM 34 CD1 LEU A 3 1.571 6.300 1.718 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.546 7.154 2.987 1.00 0.00 C ATOM 0 H LEU A 3 4.935 4.870 0.519 1.00 0.00 H new ATOM 0 HA LEU A 3 5.248 5.244 3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.072 4.009 1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.841 4.491 3.291 1.00 0.00 H new ATOM 0 HG LEU A 3 3.601 6.351 0.989 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.346 7.316 1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.237 5.594 0.958 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.053 6.096 2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.319 8.167 2.656 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.030 6.955 3.926 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.621 7.054 3.135 1.00 0.00 H new ATOM 47 N GLY A 4 5.332 2.936 4.394 1.00 0.00 N ATOM 48 CA GLY A 4 5.652 1.574 4.922 1.00 0.00 C ATOM 49 C GLY A 4 4.407 0.681 4.878 1.00 0.00 C ATOM 50 O GLY A 4 3.445 0.971 4.190 1.00 0.00 O ATOM 0 H GLY A 4 5.213 3.657 5.106 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.451 1.126 4.331 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.017 1.650 5.946 1.00 0.00 H new ATOM 54 N PHE A 5 4.422 -0.409 5.606 1.00 0.00 N ATOM 55 CA PHE A 5 3.245 -1.331 5.611 1.00 0.00 C ATOM 56 C PHE A 5 2.154 -0.797 6.549 1.00 0.00 C ATOM 57 O PHE A 5 2.434 -0.298 7.623 1.00 0.00 O ATOM 58 CB PHE A 5 3.789 -2.676 6.113 1.00 0.00 C ATOM 59 CG PHE A 5 2.642 -3.599 6.466 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.786 -4.073 5.463 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.436 -3.979 7.798 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.725 -4.924 5.793 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.374 -4.830 8.127 1.00 0.00 C ATOM 64 CZ PHE A 5 0.519 -5.302 7.125 1.00 0.00 C ATOM 0 H PHE A 5 5.200 -0.700 6.198 1.00 0.00 H new ATOM 0 HA PHE A 5 2.791 -1.424 4.625 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.413 -3.135 5.346 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.422 -2.519 6.986 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.945 -3.782 4.435 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.096 -3.616 8.572 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.065 -5.289 5.020 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.215 -5.122 9.154 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.300 -5.958 7.379 1.00 0.00 H new ATOM 74 N GLY A 6 0.914 -0.907 6.145 1.00 0.00 N ATOM 75 CA GLY A 6 -0.212 -0.418 6.996 1.00 0.00 C ATOM 76 C GLY A 6 -0.252 1.116 6.996 1.00 0.00 C ATOM 77 O GLY A 6 -0.674 1.728 7.959 1.00 0.00 O ATOM 0 H GLY A 6 0.632 -1.318 5.255 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.157 -0.813 6.623 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.093 -0.786 8.015 1.00 0.00 H new ATOM 81 N LYS A 7 0.178 1.740 5.925 1.00 0.00 N ATOM 82 CA LYS A 7 0.160 3.234 5.865 1.00 0.00 C ATOM 83 C LYS A 7 -1.050 3.712 5.058 1.00 0.00 C ATOM 84 O LYS A 7 -1.347 3.184 4.004 1.00 0.00 O ATOM 85 CB LYS A 7 1.462 3.624 5.163 1.00 0.00 C ATOM 86 CG LYS A 7 2.020 4.901 5.796 1.00 0.00 C ATOM 87 CD LYS A 7 2.882 4.537 7.007 1.00 0.00 C ATOM 88 CE LYS A 7 3.610 5.786 7.513 1.00 0.00 C ATOM 89 NZ LYS A 7 4.904 5.812 6.771 1.00 0.00 N ATOM 0 H LYS A 7 0.540 1.278 5.091 1.00 0.00 H new ATOM 0 HA LYS A 7 0.084 3.686 6.854 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.189 2.816 5.247 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.281 3.781 4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.614 5.452 5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.203 5.555 6.101 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.258 4.122 7.798 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.605 3.768 6.734 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.027 6.687 7.320 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.774 5.737 8.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.457 6.642 7.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.441 4.946 6.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.717 5.866 5.749 1.00 0.00 H new ATOM 103 N GLY A 8 -1.748 4.709 5.550 1.00 0.00 N ATOM 104 CA GLY A 8 -2.945 5.231 4.823 1.00 0.00 C ATOM 105 C GLY A 8 -2.535 5.735 3.436 1.00 0.00 C ATOM 106 O GLY A 8 -1.788 6.687 3.309 1.00 0.00 O ATOM 0 H GLY A 8 -1.537 5.184 6.428 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.694 4.445 4.727 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.403 6.040 5.393 1.00 0.00 H new ATOM 110 N CYS A 9 -3.018 5.098 2.398 1.00 0.00 N ATOM 111 CA CYS A 9 -2.661 5.529 1.011 1.00 0.00 C ATOM 112 C CYS A 9 -3.852 5.326 0.062 1.00 0.00 C ATOM 113 O CYS A 9 -4.843 4.713 0.414 1.00 0.00 O ATOM 114 CB CYS A 9 -1.485 4.633 0.605 1.00 0.00 C ATOM 115 SG CYS A 9 -2.084 2.967 0.222 1.00 0.00 S ATOM 0 H CYS A 9 -3.646 4.296 2.452 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.401 6.587 0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.977 5.055 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.754 4.590 1.412 1.00 0.00 H new ATOM 120 N ASN A 10 -3.754 5.836 -1.142 1.00 0.00 N ATOM 121 CA ASN A 10 -4.870 5.676 -2.124 1.00 0.00 C ATOM 122 C ASN A 10 -4.574 4.505 -3.072 1.00 0.00 C ATOM 123 O ASN A 10 -3.431 4.257 -3.403 1.00 0.00 O ATOM 124 CB ASN A 10 -4.913 6.997 -2.899 1.00 0.00 C ATOM 125 CG ASN A 10 -6.350 7.526 -2.931 1.00 0.00 C ATOM 126 OD1 ASN A 10 -6.889 7.915 -1.914 1.00 0.00 O ATOM 127 ND2 ASN A 10 -6.998 7.558 -4.064 1.00 0.00 N ATOM 0 H ASN A 10 -2.948 6.357 -1.487 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.821 5.460 -1.637 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.256 7.728 -2.428 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.547 6.847 -3.915 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.955 7.909 -4.094 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.547 7.232 -4.919 1.00 0.00 H new ATOM 134 N PRO A 11 -5.619 3.822 -3.480 1.00 0.00 N ATOM 135 CA PRO A 11 -5.461 2.663 -4.401 1.00 0.00 C ATOM 136 C PRO A 11 -5.072 3.132 -5.814 1.00 0.00 C ATOM 137 O PRO A 11 -4.315 2.473 -6.501 1.00 0.00 O ATOM 138 CB PRO A 11 -6.843 2.012 -4.397 1.00 0.00 C ATOM 139 CG PRO A 11 -7.787 3.107 -4.018 1.00 0.00 C ATOM 140 CD PRO A 11 -7.027 4.056 -3.129 1.00 0.00 C ATOM 0 HA PRO A 11 -4.671 1.978 -4.092 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.088 1.601 -5.376 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.889 1.188 -3.685 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.156 3.622 -4.905 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.656 2.704 -3.498 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.317 5.091 -3.310 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.215 3.852 -2.075 1.00 0.00 H new ATOM 148 N SER A 12 -5.580 4.263 -6.248 1.00 0.00 N ATOM 149 CA SER A 12 -5.233 4.771 -7.614 1.00 0.00 C ATOM 150 C SER A 12 -3.801 5.321 -7.631 1.00 0.00 C ATOM 151 O SER A 12 -3.025 5.019 -8.518 1.00 0.00 O ATOM 152 CB SER A 12 -6.241 5.887 -7.899 1.00 0.00 C ATOM 153 OG SER A 12 -7.360 5.344 -8.588 1.00 0.00 O ATOM 0 H SER A 12 -6.218 4.854 -5.716 1.00 0.00 H new ATOM 0 HA SER A 12 -5.279 3.983 -8.366 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.563 6.349 -6.966 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.775 6.669 -8.498 1.00 0.00 H new ATOM 0 HG SER A 12 -8.009 6.056 -8.771 1.00 0.00 H new ATOM 159 N ASN A 13 -3.447 6.123 -6.655 1.00 0.00 N ATOM 160 CA ASN A 13 -2.063 6.694 -6.608 1.00 0.00 C ATOM 161 C ASN A 13 -1.055 5.619 -6.186 1.00 0.00 C ATOM 162 O ASN A 13 0.038 5.544 -6.715 1.00 0.00 O ATOM 163 CB ASN A 13 -2.121 7.812 -5.560 1.00 0.00 C ATOM 164 CG ASN A 13 -1.923 9.167 -6.244 1.00 0.00 C ATOM 165 OD1 ASN A 13 -2.820 9.672 -6.889 1.00 0.00 O ATOM 166 ND2 ASN A 13 -0.778 9.784 -6.126 1.00 0.00 N ATOM 0 H ASN A 13 -4.057 6.407 -5.888 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.744 7.065 -7.582 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.081 7.791 -5.043 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.349 7.658 -4.806 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.638 10.689 -6.575 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.024 9.361 -5.585 1.00 0.00 H new ATOM 173 N ASP A 14 -1.422 4.793 -5.232 1.00 0.00 N ATOM 174 CA ASP A 14 -0.508 3.710 -4.746 1.00 0.00 C ATOM 175 C ASP A 14 0.816 4.308 -4.249 1.00 0.00 C ATOM 176 O ASP A 14 1.815 4.304 -4.945 1.00 0.00 O ATOM 177 CB ASP A 14 -0.283 2.788 -5.951 1.00 0.00 C ATOM 178 CG ASP A 14 0.093 1.388 -5.457 1.00 0.00 C ATOM 179 OD1 ASP A 14 1.272 1.150 -5.248 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.805 0.578 -5.293 1.00 0.00 O ATOM 0 H ASP A 14 -2.328 4.825 -4.765 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.935 3.163 -3.905 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.186 2.740 -6.560 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.509 3.187 -6.585 1.00 0.00 H new ATOM 185 N GLN A 15 0.825 4.822 -3.043 1.00 0.00 N ATOM 186 CA GLN A 15 2.078 5.423 -2.488 1.00 0.00 C ATOM 187 C GLN A 15 2.834 4.410 -1.611 1.00 0.00 C ATOM 188 O GLN A 15 3.679 4.782 -0.820 1.00 0.00 O ATOM 189 CB GLN A 15 1.609 6.616 -1.649 1.00 0.00 C ATOM 190 CG GLN A 15 1.497 7.858 -2.538 1.00 0.00 C ATOM 191 CD GLN A 15 1.805 9.110 -1.712 1.00 0.00 C ATOM 192 OE1 GLN A 15 0.936 9.648 -1.056 1.00 0.00 O ATOM 193 NE2 GLN A 15 3.016 9.602 -1.718 1.00 0.00 N ATOM 0 H GLN A 15 0.019 4.851 -2.419 1.00 0.00 H new ATOM 0 HA GLN A 15 2.768 5.721 -3.278 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.644 6.395 -1.192 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.312 6.800 -0.836 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.191 7.782 -3.375 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.494 7.926 -2.960 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.747 9.151 -2.268 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.230 10.437 -1.172 1.00 0.00 H new ATOM 202 N CYS A 16 2.547 3.135 -1.748 1.00 0.00 N ATOM 203 CA CYS A 16 3.260 2.111 -0.922 1.00 0.00 C ATOM 204 C CYS A 16 4.682 1.900 -1.453 1.00 0.00 C ATOM 205 O CYS A 16 4.939 2.035 -2.636 1.00 0.00 O ATOM 206 CB CYS A 16 2.441 0.825 -1.066 1.00 0.00 C ATOM 207 SG CYS A 16 0.832 1.030 -0.263 1.00 0.00 S ATOM 0 H CYS A 16 1.852 2.762 -2.395 1.00 0.00 H new ATOM 0 HA CYS A 16 3.348 2.419 0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.304 0.587 -2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.978 -0.011 -0.618 1.00 0.00 H new ATOM 212 N CYS A 17 5.606 1.569 -0.587 1.00 0.00 N ATOM 213 CA CYS A 17 7.015 1.349 -1.037 1.00 0.00 C ATOM 214 C CYS A 17 7.168 -0.046 -1.658 1.00 0.00 C ATOM 215 O CYS A 17 6.579 -1.009 -1.202 1.00 0.00 O ATOM 216 CB CYS A 17 7.866 1.471 0.229 1.00 0.00 C ATOM 217 SG CYS A 17 9.546 1.981 -0.216 1.00 0.00 S ATOM 0 H CYS A 17 5.446 1.441 0.412 1.00 0.00 H new ATOM 0 HA CYS A 17 7.317 2.068 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.422 2.198 0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.892 0.517 0.755 1.00 0.00 H new ATOM 222 N LYS A 18 7.959 -0.154 -2.697 1.00 0.00 N ATOM 223 CA LYS A 18 8.164 -1.479 -3.362 1.00 0.00 C ATOM 224 C LYS A 18 9.218 -2.317 -2.615 1.00 0.00 C ATOM 225 O LYS A 18 9.368 -3.497 -2.875 1.00 0.00 O ATOM 226 CB LYS A 18 8.652 -1.143 -4.775 1.00 0.00 C ATOM 227 CG LYS A 18 7.700 -1.753 -5.808 1.00 0.00 C ATOM 228 CD LYS A 18 8.420 -2.861 -6.581 1.00 0.00 C ATOM 229 CE LYS A 18 9.345 -2.238 -7.635 1.00 0.00 C ATOM 230 NZ LYS A 18 8.497 -2.065 -8.850 1.00 0.00 N ATOM 0 H LYS A 18 8.474 0.621 -3.115 1.00 0.00 H new ATOM 0 HA LYS A 18 7.249 -2.071 -3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.702 -0.062 -4.906 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.661 -1.529 -4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.818 -2.157 -5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.353 -0.983 -6.496 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.999 -3.479 -5.895 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.692 -3.514 -7.062 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.743 -1.282 -7.294 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.199 -2.884 -7.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.065 -1.643 -9.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.138 -2.991 -9.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.696 -1.440 -8.628 1.00 0.00 H new ATOM 244 N SER A 19 9.946 -1.723 -1.694 1.00 0.00 N ATOM 245 CA SER A 19 10.985 -2.492 -0.935 1.00 0.00 C ATOM 246 C SER A 19 10.341 -3.651 -0.164 1.00 0.00 C ATOM 247 O SER A 19 10.871 -4.746 -0.122 1.00 0.00 O ATOM 248 CB SER A 19 11.605 -1.481 0.033 1.00 0.00 C ATOM 249 OG SER A 19 12.811 -2.016 0.561 1.00 0.00 O ATOM 0 H SER A 19 9.864 -0.739 -1.437 1.00 0.00 H new ATOM 0 HA SER A 19 11.731 -2.932 -1.597 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.805 -0.542 -0.483 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.908 -1.259 0.841 1.00 0.00 H new ATOM 0 HG SER A 19 13.212 -1.371 1.180 1.00 0.00 H new ATOM 255 N SER A 20 9.200 -3.421 0.443 1.00 0.00 N ATOM 256 CA SER A 20 8.519 -4.510 1.209 1.00 0.00 C ATOM 257 C SER A 20 7.333 -5.083 0.411 1.00 0.00 C ATOM 258 O SER A 20 6.451 -5.705 0.973 1.00 0.00 O ATOM 259 CB SER A 20 8.029 -3.839 2.494 1.00 0.00 C ATOM 260 OG SER A 20 7.632 -4.837 3.427 1.00 0.00 O ATOM 0 H SER A 20 8.712 -2.525 0.440 1.00 0.00 H new ATOM 0 HA SER A 20 9.188 -5.347 1.410 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.820 -3.222 2.920 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.191 -3.177 2.275 1.00 0.00 H new ATOM 0 HG SER A 20 7.125 -5.536 2.963 1.00 0.00 H new ATOM 266 N ASN A 21 7.310 -4.882 -0.893 1.00 0.00 N ATOM 267 CA ASN A 21 6.187 -5.413 -1.737 1.00 0.00 C ATOM 268 C ASN A 21 4.829 -5.038 -1.125 1.00 0.00 C ATOM 269 O ASN A 21 4.065 -5.891 -0.708 1.00 0.00 O ATOM 270 CB ASN A 21 6.383 -6.934 -1.756 1.00 0.00 C ATOM 271 CG ASN A 21 7.620 -7.283 -2.590 1.00 0.00 C ATOM 272 OD1 ASN A 21 8.675 -7.548 -2.049 1.00 0.00 O ATOM 273 ND2 ASN A 21 7.535 -7.293 -3.893 1.00 0.00 N ATOM 0 H ASN A 21 8.026 -4.370 -1.408 1.00 0.00 H new ATOM 0 HA ASN A 21 6.196 -4.995 -2.743 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.500 -7.308 -0.739 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.501 -7.419 -2.174 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.354 -7.523 -4.456 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.650 -7.071 -4.348 1.00 0.00 H new ATOM 280 N LEU A 22 4.530 -3.763 -1.062 1.00 0.00 N ATOM 281 CA LEU A 22 3.229 -3.321 -0.471 1.00 0.00 C ATOM 282 C LEU A 22 2.319 -2.727 -1.551 1.00 0.00 C ATOM 283 O LEU A 22 2.769 -2.037 -2.447 1.00 0.00 O ATOM 284 CB LEU A 22 3.597 -2.248 0.559 1.00 0.00 C ATOM 285 CG LEU A 22 4.432 -2.865 1.685 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.974 -1.752 2.583 1.00 0.00 C ATOM 287 CD2 LEU A 22 3.558 -3.810 2.516 1.00 0.00 C ATOM 0 H LEU A 22 5.131 -3.009 -1.395 1.00 0.00 H new ATOM 0 HA LEU A 22 2.687 -4.153 -0.022 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.157 -1.447 0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.692 -1.801 0.970 1.00 0.00 H new ATOM 0 HG LEU A 22 5.262 -3.425 1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.569 -2.189 3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.598 -1.080 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.142 -1.193 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.154 -4.248 3.316 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.726 -3.252 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.170 -4.603 1.877 1.00 0.00 H new ATOM 299 N VAL A 23 1.038 -2.983 -1.460 1.00 0.00 N ATOM 300 CA VAL A 23 0.077 -2.432 -2.466 1.00 0.00 C ATOM 301 C VAL A 23 -1.053 -1.683 -1.747 1.00 0.00 C ATOM 302 O VAL A 23 -1.485 -2.073 -0.679 1.00 0.00 O ATOM 303 CB VAL A 23 -0.470 -3.646 -3.238 1.00 0.00 C ATOM 304 CG1 VAL A 23 0.665 -4.311 -4.021 1.00 0.00 C ATOM 305 CG2 VAL A 23 -1.078 -4.665 -2.265 1.00 0.00 C ATOM 0 H VAL A 23 0.614 -3.553 -0.728 1.00 0.00 H new ATOM 0 HA VAL A 23 0.553 -1.723 -3.143 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.243 -3.304 -3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.276 -5.170 -4.567 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.089 -3.595 -4.725 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.440 -4.641 -3.329 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.461 -5.518 -2.824 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.312 -5.003 -1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.893 -4.198 -1.712 1.00 0.00 H new ATOM 315 N CYS A 24 -1.528 -0.604 -2.320 1.00 0.00 N ATOM 316 CA CYS A 24 -2.623 0.173 -1.660 1.00 0.00 C ATOM 317 C CYS A 24 -3.964 -0.553 -1.817 1.00 0.00 C ATOM 318 O CYS A 24 -4.495 -0.668 -2.906 1.00 0.00 O ATOM 319 CB CYS A 24 -2.654 1.523 -2.379 1.00 0.00 C ATOM 320 SG CYS A 24 -1.415 2.624 -1.652 1.00 0.00 S ATOM 0 H CYS A 24 -1.206 -0.229 -3.212 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.451 0.290 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.455 1.385 -3.442 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.645 1.969 -2.296 1.00 0.00 H new ATOM 325 N SER A 25 -4.511 -1.041 -0.732 1.00 0.00 N ATOM 326 CA SER A 25 -5.820 -1.763 -0.800 1.00 0.00 C ATOM 327 C SER A 25 -6.974 -0.762 -0.934 1.00 0.00 C ATOM 328 O SER A 25 -6.850 0.395 -0.574 1.00 0.00 O ATOM 329 CB SER A 25 -5.929 -2.522 0.525 1.00 0.00 C ATOM 330 OG SER A 25 -5.046 -3.636 0.506 1.00 0.00 O ATOM 0 H SER A 25 -4.106 -0.971 0.202 1.00 0.00 H new ATOM 0 HA SER A 25 -5.873 -2.431 -1.660 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.681 -1.862 1.356 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.954 -2.859 0.680 1.00 0.00 H new ATOM 0 HG SER A 25 -5.560 -4.463 0.621 1.00 0.00 H new ATOM 336 N ARG A 26 -8.098 -1.204 -1.441 1.00 0.00 N ATOM 337 CA ARG A 26 -9.269 -0.287 -1.592 1.00 0.00 C ATOM 338 C ARG A 26 -10.174 -0.392 -0.359 1.00 0.00 C ATOM 339 O ARG A 26 -10.633 0.603 0.169 1.00 0.00 O ATOM 340 CB ARG A 26 -10.003 -0.769 -2.846 1.00 0.00 C ATOM 341 CG ARG A 26 -10.625 0.432 -3.567 1.00 0.00 C ATOM 342 CD ARG A 26 -12.096 0.140 -3.881 1.00 0.00 C ATOM 343 NE ARG A 26 -12.073 -0.819 -5.024 1.00 0.00 N ATOM 344 CZ ARG A 26 -13.193 -1.206 -5.575 1.00 0.00 C ATOM 345 NH1 ARG A 26 -13.965 -2.062 -4.957 1.00 0.00 N ATOM 346 NH2 ARG A 26 -13.541 -0.737 -6.746 1.00 0.00 N ATOM 0 H ARG A 26 -8.255 -2.161 -1.757 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.969 0.757 -1.682 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.310 -1.286 -3.510 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.778 -1.485 -2.574 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.546 1.323 -2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.080 0.637 -4.488 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.604 -0.289 -3.018 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -12.630 1.053 -4.144 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.183 -1.172 -5.375 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -13.693 -2.428 -4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.839 -2.364 -5.387 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.938 -0.070 -7.228 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.415 -1.038 -7.177 1.00 0.00 H new ATOM 360 N LYS A 27 -10.424 -1.592 0.109 1.00 0.00 N ATOM 361 CA LYS A 27 -11.291 -1.770 1.318 1.00 0.00 C ATOM 362 C LYS A 27 -10.553 -1.296 2.581 1.00 0.00 C ATOM 363 O LYS A 27 -11.168 -0.887 3.548 1.00 0.00 O ATOM 364 CB LYS A 27 -11.588 -3.275 1.391 1.00 0.00 C ATOM 365 CG LYS A 27 -10.297 -4.059 1.664 1.00 0.00 C ATOM 366 CD LYS A 27 -10.312 -5.369 0.870 1.00 0.00 C ATOM 367 CE LYS A 27 -9.446 -5.220 -0.386 1.00 0.00 C ATOM 368 NZ LYS A 27 -10.409 -4.998 -1.504 1.00 0.00 N ATOM 0 H LYS A 27 -10.065 -2.457 -0.295 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.208 -1.184 1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -12.315 -3.472 2.179 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.034 -3.611 0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.430 -3.461 1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.206 -4.269 2.730 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.937 -6.185 1.488 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.334 -5.625 0.591 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.755 -4.383 -0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.844 -6.112 -0.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.889 -4.938 -2.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.082 -5.790 -1.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.928 -4.111 -1.344 1.00 0.00 H new ATOM 382 N HIS A 28 -9.240 -1.348 2.577 1.00 0.00 N ATOM 383 CA HIS A 28 -8.459 -0.900 3.771 1.00 0.00 C ATOM 384 C HIS A 28 -7.819 0.474 3.517 1.00 0.00 C ATOM 385 O HIS A 28 -7.422 1.153 4.447 1.00 0.00 O ATOM 386 CB HIS A 28 -7.373 -1.965 3.966 1.00 0.00 C ATOM 387 CG HIS A 28 -8.003 -3.290 4.307 1.00 0.00 C ATOM 388 ND1 HIS A 28 -9.046 -3.404 5.215 1.00 0.00 N ATOM 389 CD2 HIS A 28 -7.747 -4.566 3.869 1.00 0.00 C ATOM 390 CE1 HIS A 28 -9.375 -4.706 5.292 1.00 0.00 C ATOM 391 NE2 HIS A 28 -8.615 -5.458 4.493 1.00 0.00 N ATOM 0 H HIS A 28 -8.677 -1.683 1.795 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.093 -0.795 4.651 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -6.778 -2.059 3.058 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.693 -1.661 4.762 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -6.988 -4.836 3.150 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.159 -5.096 5.924 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -8.660 -6.469 4.367 1.00 0.00 H new ATOM 399 N ARG A 29 -7.714 0.886 2.268 1.00 0.00 N ATOM 400 CA ARG A 29 -7.097 2.214 1.941 1.00 0.00 C ATOM 401 C ARG A 29 -5.728 2.351 2.623 1.00 0.00 C ATOM 402 O ARG A 29 -5.399 3.382 3.180 1.00 0.00 O ATOM 403 CB ARG A 29 -8.084 3.262 2.471 1.00 0.00 C ATOM 404 CG ARG A 29 -9.306 3.329 1.550 1.00 0.00 C ATOM 405 CD ARG A 29 -8.975 4.176 0.316 1.00 0.00 C ATOM 406 NE ARG A 29 -9.656 3.490 -0.819 1.00 0.00 N ATOM 407 CZ ARG A 29 -10.875 3.827 -1.152 1.00 0.00 C ATOM 408 NH1 ARG A 29 -11.099 4.976 -1.735 1.00 0.00 N ATOM 409 NH2 ARG A 29 -11.868 3.014 -0.903 1.00 0.00 N ATOM 0 H ARG A 29 -8.032 0.353 1.459 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.924 2.334 0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.393 3.005 3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.601 4.238 2.523 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.600 2.324 1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.153 3.761 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.334 5.199 0.432 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.899 4.233 0.154 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.171 2.757 -1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.323 5.609 -1.930 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.050 5.239 -1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.692 2.118 -0.449 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.819 3.276 -1.162 1.00 0.00 H new ATOM 423 N TRP A 30 -4.931 1.311 2.582 1.00 0.00 N ATOM 424 CA TRP A 30 -3.583 1.365 3.226 1.00 0.00 C ATOM 425 C TRP A 30 -2.594 0.451 2.485 1.00 0.00 C ATOM 426 O TRP A 30 -2.937 -0.173 1.498 1.00 0.00 O ATOM 427 CB TRP A 30 -3.817 0.903 4.680 1.00 0.00 C ATOM 428 CG TRP A 30 -3.935 -0.597 4.783 1.00 0.00 C ATOM 429 CD1 TRP A 30 -4.291 -1.440 3.782 1.00 0.00 C ATOM 430 CD2 TRP A 30 -3.708 -1.437 5.953 1.00 0.00 C ATOM 431 NE1 TRP A 30 -4.284 -2.736 4.261 1.00 0.00 N ATOM 432 CE2 TRP A 30 -3.933 -2.786 5.594 1.00 0.00 C ATOM 433 CE3 TRP A 30 -3.327 -1.159 7.279 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -3.786 -3.823 6.516 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -3.180 -2.200 8.210 1.00 0.00 C ATOM 436 CH2 TRP A 30 -3.408 -3.529 7.829 1.00 0.00 C ATOM 0 H TRP A 30 -5.157 0.426 2.129 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.144 2.362 3.195 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.994 1.246 5.307 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.725 1.366 5.066 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.540 -1.146 2.773 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.511 -3.556 3.698 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.146 -0.138 7.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.963 -4.846 6.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.890 -1.975 9.226 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.292 -4.325 8.549 1.00 0.00 H new ATOM 447 N CYS A 31 -1.373 0.364 2.952 1.00 0.00 N ATOM 448 CA CYS A 31 -0.377 -0.517 2.268 1.00 0.00 C ATOM 449 C CYS A 31 -0.497 -1.947 2.799 1.00 0.00 C ATOM 450 O CYS A 31 -0.398 -2.188 3.988 1.00 0.00 O ATOM 451 CB CYS A 31 0.997 0.067 2.604 1.00 0.00 C ATOM 452 SG CYS A 31 1.274 1.571 1.633 1.00 0.00 S ATOM 0 H CYS A 31 -1.025 0.861 3.772 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.538 -0.555 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.056 0.294 3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.776 -0.665 2.390 1.00 0.00 H new ATOM 457 N LYS A 32 -0.712 -2.895 1.925 1.00 0.00 N ATOM 458 CA LYS A 32 -0.843 -4.314 2.366 1.00 0.00 C ATOM 459 C LYS A 32 0.189 -5.185 1.642 1.00 0.00 C ATOM 460 O LYS A 32 0.488 -4.972 0.482 1.00 0.00 O ATOM 461 CB LYS A 32 -2.266 -4.722 1.974 1.00 0.00 C ATOM 462 CG LYS A 32 -2.708 -5.920 2.817 1.00 0.00 C ATOM 463 CD LYS A 32 -3.732 -6.746 2.035 1.00 0.00 C ATOM 464 CE LYS A 32 -4.616 -7.525 3.012 1.00 0.00 C ATOM 465 NZ LYS A 32 -5.947 -7.614 2.345 1.00 0.00 N ATOM 0 H LYS A 32 -0.803 -2.746 0.920 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.668 -4.435 3.435 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.949 -3.886 2.125 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.303 -4.976 0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.846 -6.537 3.072 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.143 -5.577 3.756 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.346 -6.092 1.416 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.221 -7.435 1.362 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.207 -8.516 3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.689 -7.013 3.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.607 -8.136 2.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.315 -6.656 2.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.848 -8.112 1.438 1.00 0.00 H new ATOM 479 N TYR A 33 0.735 -6.165 2.317 1.00 0.00 N ATOM 480 CA TYR A 33 1.748 -7.051 1.667 1.00 0.00 C ATOM 481 C TYR A 33 1.068 -7.966 0.642 1.00 0.00 C ATOM 482 O TYR A 33 0.154 -8.703 0.963 1.00 0.00 O ATOM 483 CB TYR A 33 2.359 -7.873 2.805 1.00 0.00 C ATOM 484 CG TYR A 33 3.430 -8.786 2.253 1.00 0.00 C ATOM 485 CD1 TYR A 33 4.630 -8.248 1.774 1.00 0.00 C ATOM 486 CD2 TYR A 33 3.222 -10.170 2.223 1.00 0.00 C ATOM 487 CE1 TYR A 33 5.622 -9.093 1.264 1.00 0.00 C ATOM 488 CE2 TYR A 33 4.213 -11.016 1.714 1.00 0.00 C ATOM 489 CZ TYR A 33 5.414 -10.478 1.234 1.00 0.00 C ATOM 490 OH TYR A 33 6.393 -11.313 0.731 1.00 0.00 O ATOM 0 H TYR A 33 0.523 -6.390 3.289 1.00 0.00 H new ATOM 0 HA TYR A 33 2.508 -6.482 1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.785 -7.210 3.558 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.585 -8.461 3.299 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.790 -7.180 1.798 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.296 -10.585 2.593 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.548 -8.678 0.894 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.052 -12.084 1.691 1.00 0.00 H new ATOM 0 HH TYR A 33 6.089 -12.243 0.784 1.00 0.00 H new