USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 20 SER OG : rot -81:sc= 0.69 USER MOD Set 1.2: A 33 TYR OH : rot 180:sc= 0.527 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= -0.0309 USER MOD Set 2.2: A 13 ASN : amide:sc= 0 X(o=-0.031,f=-0.046) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.083) 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 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -49:sc= 0.174 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.742 5.603 2.512 1.00 0.00 N ATOM 19 CA CYS A 2 8.722 4.731 1.844 1.00 0.00 C ATOM 20 C CYS A 2 7.595 4.382 2.823 1.00 0.00 C ATOM 21 O CYS A 2 7.808 4.263 4.015 1.00 0.00 O ATOM 22 CB CYS A 2 9.488 3.470 1.423 1.00 0.00 C ATOM 23 SG CYS A 2 8.320 2.180 0.920 1.00 0.00 S ATOM 0 HA CYS A 2 8.254 5.223 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.164 3.702 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.103 3.114 2.250 1.00 0.00 H new ATOM 28 N LEU A 3 6.397 4.219 2.320 1.00 0.00 N ATOM 29 CA LEU A 3 5.244 3.879 3.209 1.00 0.00 C ATOM 30 C LEU A 3 5.213 2.370 3.474 1.00 0.00 C ATOM 31 O LEU A 3 4.849 1.588 2.616 1.00 0.00 O ATOM 32 CB LEU A 3 3.996 4.319 2.434 1.00 0.00 C ATOM 33 CG LEU A 3 4.027 5.836 2.224 1.00 0.00 C ATOM 34 CD1 LEU A 3 3.067 6.214 1.093 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.596 6.538 3.515 1.00 0.00 C ATOM 0 H LEU A 3 6.167 4.307 1.330 1.00 0.00 H new ATOM 0 HA LEU A 3 5.310 4.371 4.179 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.956 3.810 1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.097 4.036 2.982 1.00 0.00 H new ATOM 0 HG LEU A 3 5.038 6.146 1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.089 7.293 0.943 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.373 5.714 0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.055 5.904 1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.618 7.618 3.367 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.585 6.228 3.777 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.279 6.269 4.321 1.00 0.00 H new ATOM 47 N GLY A 4 5.598 1.958 4.657 1.00 0.00 N ATOM 48 CA GLY A 4 5.599 0.500 4.987 1.00 0.00 C ATOM 49 C GLY A 4 4.190 0.053 5.386 1.00 0.00 C ATOM 50 O GLY A 4 3.202 0.559 4.885 1.00 0.00 O ATOM 0 H GLY A 4 5.912 2.571 5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.942 -0.076 4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.296 0.303 5.801 1.00 0.00 H new ATOM 54 N PHE A 5 4.091 -0.894 6.286 1.00 0.00 N ATOM 55 CA PHE A 5 2.747 -1.382 6.724 1.00 0.00 C ATOM 56 C PHE A 5 2.109 -0.380 7.695 1.00 0.00 C ATOM 57 O PHE A 5 2.753 0.117 8.601 1.00 0.00 O ATOM 58 CB PHE A 5 3.014 -2.721 7.420 1.00 0.00 C ATOM 59 CG PHE A 5 1.703 -3.403 7.741 1.00 0.00 C ATOM 60 CD1 PHE A 5 0.798 -3.707 6.715 1.00 0.00 C ATOM 61 CD2 PHE A 5 1.394 -3.732 9.066 1.00 0.00 C ATOM 62 CE1 PHE A 5 -0.414 -4.339 7.015 1.00 0.00 C ATOM 63 CE2 PHE A 5 0.182 -4.366 9.366 1.00 0.00 C ATOM 64 CZ PHE A 5 -0.722 -4.670 8.341 1.00 0.00 C ATOM 0 H PHE A 5 4.884 -1.351 6.737 1.00 0.00 H new ATOM 0 HA PHE A 5 2.056 -1.493 5.889 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.619 -3.361 6.778 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.583 -2.558 8.335 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.036 -3.453 5.693 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.091 -3.497 9.857 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.112 -4.572 6.224 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.056 -4.621 10.388 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.656 -5.160 8.572 1.00 0.00 H new ATOM 74 N GLY A 6 0.849 -0.082 7.505 1.00 0.00 N ATOM 75 CA GLY A 6 0.158 0.889 8.405 1.00 0.00 C ATOM 76 C GLY A 6 0.368 2.315 7.888 1.00 0.00 C ATOM 77 O GLY A 6 0.573 3.236 8.656 1.00 0.00 O ATOM 0 H GLY A 6 0.268 -0.471 6.763 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.907 0.662 8.451 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.547 0.799 9.419 1.00 0.00 H new ATOM 81 N LYS A 7 0.316 2.505 6.591 1.00 0.00 N ATOM 82 CA LYS A 7 0.509 3.873 6.020 1.00 0.00 C ATOM 83 C LYS A 7 -0.537 4.140 4.933 1.00 0.00 C ATOM 84 O LYS A 7 -0.708 3.355 4.019 1.00 0.00 O ATOM 85 CB LYS A 7 1.920 3.868 5.420 1.00 0.00 C ATOM 86 CG LYS A 7 2.946 4.242 6.496 1.00 0.00 C ATOM 87 CD LYS A 7 2.687 5.671 6.989 1.00 0.00 C ATOM 88 CE LYS A 7 4.020 6.409 7.160 1.00 0.00 C ATOM 89 NZ LYS A 7 3.711 7.573 8.039 1.00 0.00 N ATOM 0 H LYS A 7 0.148 1.770 5.904 1.00 0.00 H new ATOM 0 HA LYS A 7 0.395 4.653 6.773 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.149 2.883 5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.975 4.574 4.592 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.883 3.543 7.330 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.955 4.165 6.091 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.055 6.202 6.277 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.149 5.647 7.937 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.773 5.763 7.612 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.416 6.736 6.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.577 8.126 8.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.997 8.174 7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.343 7.232 8.950 1.00 0.00 H new ATOM 103 N GLY A 8 -1.239 5.240 5.030 1.00 0.00 N ATOM 104 CA GLY A 8 -2.280 5.564 4.011 1.00 0.00 C ATOM 105 C GLY A 8 -1.617 6.059 2.721 1.00 0.00 C ATOM 106 O GLY A 8 -0.739 6.902 2.748 1.00 0.00 O ATOM 0 H GLY A 8 -1.135 5.930 5.774 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.884 4.681 3.803 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.955 6.327 4.399 1.00 0.00 H new ATOM 110 N CYS A 9 -2.040 5.543 1.592 1.00 0.00 N ATOM 111 CA CYS A 9 -1.451 5.978 0.287 1.00 0.00 C ATOM 112 C CYS A 9 -2.552 6.068 -0.783 1.00 0.00 C ATOM 113 O CYS A 9 -3.683 5.675 -0.556 1.00 0.00 O ATOM 114 CB CYS A 9 -0.407 4.901 -0.057 1.00 0.00 C ATOM 115 SG CYS A 9 -1.005 3.831 -1.392 1.00 0.00 S ATOM 0 H CYS A 9 -2.771 4.836 1.519 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.994 6.966 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.527 5.376 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.191 4.301 0.827 1.00 0.00 H new ATOM 120 N ASN A 10 -2.233 6.586 -1.943 1.00 0.00 N ATOM 121 CA ASN A 10 -3.263 6.706 -3.024 1.00 0.00 C ATOM 122 C ASN A 10 -3.336 5.410 -3.847 1.00 0.00 C ATOM 123 O ASN A 10 -2.347 4.718 -3.995 1.00 0.00 O ATOM 124 CB ASN A 10 -2.788 7.867 -3.903 1.00 0.00 C ATOM 125 CG ASN A 10 -3.198 9.197 -3.264 1.00 0.00 C ATOM 126 OD1 ASN A 10 -4.364 9.430 -3.011 1.00 0.00 O ATOM 127 ND2 ASN A 10 -2.282 10.088 -2.994 1.00 0.00 N ATOM 0 H ASN A 10 -1.305 6.931 -2.189 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.259 6.879 -2.617 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.705 7.827 -4.021 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.221 7.782 -4.900 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.545 10.978 -2.571 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.303 9.894 -3.206 1.00 0.00 H new ATOM 134 N PRO A 11 -4.511 5.129 -4.367 1.00 0.00 N ATOM 135 CA PRO A 11 -4.708 3.908 -5.195 1.00 0.00 C ATOM 136 C PRO A 11 -3.985 4.056 -6.542 1.00 0.00 C ATOM 137 O PRO A 11 -3.256 3.176 -6.958 1.00 0.00 O ATOM 138 CB PRO A 11 -6.223 3.834 -5.377 1.00 0.00 C ATOM 139 CG PRO A 11 -6.703 5.238 -5.197 1.00 0.00 C ATOM 140 CD PRO A 11 -5.752 5.909 -4.240 1.00 0.00 C ATOM 0 HA PRO A 11 -4.304 3.005 -4.738 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.484 3.451 -6.364 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.676 3.165 -4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.724 5.764 -6.152 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.719 5.251 -4.803 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.594 6.955 -4.502 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.133 5.890 -3.219 1.00 0.00 H new ATOM 148 N SER A 12 -4.164 5.170 -7.213 1.00 0.00 N ATOM 149 CA SER A 12 -3.467 5.381 -8.520 1.00 0.00 C ATOM 150 C SER A 12 -1.964 5.568 -8.275 1.00 0.00 C ATOM 151 O SER A 12 -1.138 5.061 -9.010 1.00 0.00 O ATOM 152 CB SER A 12 -4.083 6.654 -9.111 1.00 0.00 C ATOM 153 OG SER A 12 -3.926 7.732 -8.193 1.00 0.00 O ATOM 0 H SER A 12 -4.762 5.940 -6.912 1.00 0.00 H new ATOM 0 HA SER A 12 -3.584 4.534 -9.196 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.602 6.897 -10.058 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.140 6.494 -9.322 1.00 0.00 H new ATOM 0 HG SER A 12 -4.319 8.545 -8.573 1.00 0.00 H new ATOM 159 N ASN A 13 -1.611 6.283 -7.233 1.00 0.00 N ATOM 160 CA ASN A 13 -0.169 6.502 -6.912 1.00 0.00 C ATOM 161 C ASN A 13 0.245 5.578 -5.757 1.00 0.00 C ATOM 162 O ASN A 13 0.589 6.026 -4.678 1.00 0.00 O ATOM 163 CB ASN A 13 -0.072 7.977 -6.501 1.00 0.00 C ATOM 164 CG ASN A 13 0.282 8.831 -7.723 1.00 0.00 C ATOM 165 OD1 ASN A 13 -0.441 8.845 -8.701 1.00 0.00 O ATOM 166 ND2 ASN A 13 1.371 9.551 -7.708 1.00 0.00 N ATOM 0 H ASN A 13 -2.266 6.726 -6.589 1.00 0.00 H new ATOM 0 HA ASN A 13 0.491 6.280 -7.751 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.019 8.309 -6.075 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.686 8.100 -5.727 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.615 10.124 -8.516 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.978 9.540 -6.889 1.00 0.00 H new ATOM 173 N ASP A 14 0.203 4.286 -5.982 1.00 0.00 N ATOM 174 CA ASP A 14 0.583 3.315 -4.908 1.00 0.00 C ATOM 175 C ASP A 14 2.056 3.494 -4.520 1.00 0.00 C ATOM 176 O ASP A 14 2.950 3.194 -5.289 1.00 0.00 O ATOM 177 CB ASP A 14 0.352 1.928 -5.520 1.00 0.00 C ATOM 178 CG ASP A 14 0.371 0.863 -4.417 1.00 0.00 C ATOM 179 OD1 ASP A 14 1.439 0.607 -3.882 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.681 0.318 -4.130 1.00 0.00 O ATOM 0 H ASP A 14 -0.079 3.862 -6.866 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.002 3.461 -4.000 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.604 1.906 -6.043 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.124 1.713 -6.259 1.00 0.00 H new ATOM 185 N GLN A 15 2.309 3.977 -3.330 1.00 0.00 N ATOM 186 CA GLN A 15 3.719 4.174 -2.879 1.00 0.00 C ATOM 187 C GLN A 15 4.030 3.246 -1.695 1.00 0.00 C ATOM 188 O GLN A 15 4.794 3.588 -0.811 1.00 0.00 O ATOM 189 CB GLN A 15 3.797 5.645 -2.458 1.00 0.00 C ATOM 190 CG GLN A 15 5.155 6.225 -2.865 1.00 0.00 C ATOM 191 CD GLN A 15 5.591 7.282 -1.846 1.00 0.00 C ATOM 192 OE1 GLN A 15 5.956 6.954 -0.733 1.00 0.00 O ATOM 193 NE2 GLN A 15 5.571 8.545 -2.179 1.00 0.00 N ATOM 0 H GLN A 15 1.597 4.244 -2.650 1.00 0.00 H new ATOM 0 HA GLN A 15 4.443 3.939 -3.659 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.993 6.211 -2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.661 5.733 -1.380 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.899 5.430 -2.920 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.089 6.669 -3.858 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.265 8.822 -3.112 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.861 9.254 -1.506 1.00 0.00 H new ATOM 202 N CYS A 16 3.447 2.070 -1.675 1.00 0.00 N ATOM 203 CA CYS A 16 3.712 1.118 -0.552 1.00 0.00 C ATOM 204 C CYS A 16 5.090 0.473 -0.724 1.00 0.00 C ATOM 205 O CYS A 16 5.588 0.335 -1.827 1.00 0.00 O ATOM 206 CB CYS A 16 2.609 0.059 -0.641 1.00 0.00 C ATOM 207 SG CYS A 16 1.025 0.787 -0.150 1.00 0.00 S ATOM 0 H CYS A 16 2.801 1.730 -2.387 1.00 0.00 H new ATOM 0 HA CYS A 16 3.709 1.619 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.543 -0.327 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.849 -0.785 0.006 1.00 0.00 H new ATOM 212 N CYS A 17 5.709 0.080 0.361 1.00 0.00 N ATOM 213 CA CYS A 17 7.061 -0.555 0.271 1.00 0.00 C ATOM 214 C CYS A 17 6.957 -1.950 -0.357 1.00 0.00 C ATOM 215 O CYS A 17 6.070 -2.720 -0.038 1.00 0.00 O ATOM 216 CB CYS A 17 7.559 -0.650 1.716 1.00 0.00 C ATOM 217 SG CYS A 17 8.884 0.557 1.986 1.00 0.00 S ATOM 0 H CYS A 17 5.337 0.171 1.306 1.00 0.00 H new ATOM 0 HA CYS A 17 7.742 0.022 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.737 -0.463 2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.924 -1.657 1.920 1.00 0.00 H new ATOM 222 N LYS A 18 7.859 -2.275 -1.251 1.00 0.00 N ATOM 223 CA LYS A 18 7.821 -3.620 -1.913 1.00 0.00 C ATOM 224 C LYS A 18 8.660 -4.653 -1.136 1.00 0.00 C ATOM 225 O LYS A 18 8.990 -5.703 -1.657 1.00 0.00 O ATOM 226 CB LYS A 18 8.401 -3.388 -3.311 1.00 0.00 C ATOM 227 CG LYS A 18 7.292 -2.895 -4.246 1.00 0.00 C ATOM 228 CD LYS A 18 7.215 -3.799 -5.479 1.00 0.00 C ATOM 229 CE LYS A 18 6.108 -3.301 -6.414 1.00 0.00 C ATOM 230 NZ LYS A 18 4.881 -4.043 -6.003 1.00 0.00 N ATOM 0 H LYS A 18 8.621 -1.668 -1.552 1.00 0.00 H new ATOM 0 HA LYS A 18 6.809 -4.023 -1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.206 -2.655 -3.266 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.832 -4.312 -3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.336 -2.895 -3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.489 -1.867 -4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.172 -3.801 -6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.014 -4.827 -5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.967 -2.224 -6.318 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.356 -3.498 -7.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.082 -3.752 -6.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.040 -5.065 -6.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.664 -3.831 -5.008 1.00 0.00 H new ATOM 244 N SER A 19 8.998 -4.376 0.105 1.00 0.00 N ATOM 245 CA SER A 19 9.800 -5.357 0.903 1.00 0.00 C ATOM 246 C SER A 19 8.938 -6.574 1.256 1.00 0.00 C ATOM 247 O SER A 19 9.392 -7.701 1.207 1.00 0.00 O ATOM 248 CB SER A 19 10.213 -4.608 2.172 1.00 0.00 C ATOM 249 OG SER A 19 11.280 -5.306 2.801 1.00 0.00 O ATOM 0 H SER A 19 8.753 -3.516 0.596 1.00 0.00 H new ATOM 0 HA SER A 19 10.666 -5.724 0.352 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.523 -3.593 1.925 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.365 -4.526 2.852 1.00 0.00 H new ATOM 0 HG SER A 19 11.549 -4.829 3.614 1.00 0.00 H new ATOM 255 N SER A 20 7.694 -6.350 1.605 1.00 0.00 N ATOM 256 CA SER A 20 6.787 -7.484 1.957 1.00 0.00 C ATOM 257 C SER A 20 5.564 -7.499 1.022 1.00 0.00 C ATOM 258 O SER A 20 4.502 -7.968 1.390 1.00 0.00 O ATOM 259 CB SER A 20 6.366 -7.211 3.404 1.00 0.00 C ATOM 260 OG SER A 20 6.822 -8.272 4.233 1.00 0.00 O ATOM 0 H SER A 20 7.267 -5.425 1.661 1.00 0.00 H new ATOM 0 HA SER A 20 7.271 -8.455 1.850 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.783 -6.263 3.744 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.281 -7.123 3.469 1.00 0.00 H new ATOM 0 HG SER A 20 6.205 -9.030 4.163 1.00 0.00 H new ATOM 266 N ASN A 21 5.714 -6.993 -0.188 1.00 0.00 N ATOM 267 CA ASN A 21 4.576 -6.969 -1.167 1.00 0.00 C ATOM 268 C ASN A 21 3.335 -6.313 -0.542 1.00 0.00 C ATOM 269 O ASN A 21 2.390 -6.981 -0.163 1.00 0.00 O ATOM 270 CB ASN A 21 4.308 -8.438 -1.507 1.00 0.00 C ATOM 271 CG ASN A 21 3.660 -8.530 -2.892 1.00 0.00 C ATOM 272 OD1 ASN A 21 2.456 -8.636 -3.006 1.00 0.00 O ATOM 273 ND2 ASN A 21 4.416 -8.491 -3.955 1.00 0.00 N ATOM 0 H ASN A 21 6.585 -6.593 -0.538 1.00 0.00 H new ATOM 0 HA ASN A 21 4.815 -6.386 -2.057 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.240 -9.002 -1.492 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.654 -8.883 -0.757 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.995 -8.550 -4.882 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.428 -8.402 -3.858 1.00 0.00 H new ATOM 280 N LEU A 22 3.337 -5.008 -0.428 1.00 0.00 N ATOM 281 CA LEU A 22 2.166 -4.305 0.179 1.00 0.00 C ATOM 282 C LEU A 22 1.402 -3.508 -0.886 1.00 0.00 C ATOM 283 O LEU A 22 1.990 -2.874 -1.744 1.00 0.00 O ATOM 284 CB LEU A 22 2.770 -3.369 1.229 1.00 0.00 C ATOM 285 CG LEU A 22 3.207 -4.188 2.448 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.507 -3.614 3.016 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.113 -4.132 3.519 1.00 0.00 C ATOM 0 H LEU A 22 4.099 -4.400 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 22 1.450 -5.001 0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.624 -2.836 0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.039 -2.617 1.525 1.00 0.00 H new ATOM 0 HG LEU A 22 3.371 -5.223 2.148 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.815 -4.199 3.883 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.286 -3.656 2.255 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.347 -2.578 3.315 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.423 -4.714 4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.948 -3.097 3.817 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.188 -4.545 3.116 1.00 0.00 H new ATOM 299 N VAL A 23 0.091 -3.537 -0.829 1.00 0.00 N ATOM 300 CA VAL A 23 -0.734 -2.785 -1.829 1.00 0.00 C ATOM 301 C VAL A 23 -1.715 -1.850 -1.112 1.00 0.00 C ATOM 302 O VAL A 23 -2.067 -2.065 0.033 1.00 0.00 O ATOM 303 CB VAL A 23 -1.501 -3.853 -2.629 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.511 -4.737 -3.393 1.00 0.00 C ATOM 305 CG2 VAL A 23 -2.338 -4.725 -1.683 1.00 0.00 C ATOM 0 H VAL A 23 -0.445 -4.051 -0.130 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.114 -2.167 -2.478 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.165 -3.353 -3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.058 -5.492 -3.958 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.072 -4.122 -4.079 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.159 -5.227 -2.687 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.876 -5.476 -2.261 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.681 -5.219 -0.967 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.052 -4.099 -1.148 1.00 0.00 H new ATOM 315 N CYS A 24 -2.163 -0.817 -1.780 1.00 0.00 N ATOM 316 CA CYS A 24 -3.125 0.128 -1.140 1.00 0.00 C ATOM 317 C CYS A 24 -4.562 -0.330 -1.402 1.00 0.00 C ATOM 318 O CYS A 24 -4.975 -0.483 -2.537 1.00 0.00 O ATOM 319 CB CYS A 24 -2.861 1.485 -1.794 1.00 0.00 C ATOM 320 SG CYS A 24 -2.421 2.688 -0.517 1.00 0.00 S ATOM 0 H CYS A 24 -1.904 -0.588 -2.740 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.997 0.175 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.055 1.400 -2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.746 1.819 -2.335 1.00 0.00 H new ATOM 325 N SER A 25 -5.326 -0.551 -0.361 1.00 0.00 N ATOM 326 CA SER A 25 -6.741 -1.002 -0.552 1.00 0.00 C ATOM 327 C SER A 25 -7.625 0.178 -0.979 1.00 0.00 C ATOM 328 O SER A 25 -7.272 1.328 -0.797 1.00 0.00 O ATOM 329 CB SER A 25 -7.181 -1.552 0.811 1.00 0.00 C ATOM 330 OG SER A 25 -7.599 -0.480 1.650 1.00 0.00 O ATOM 0 H SER A 25 -5.033 -0.439 0.610 1.00 0.00 H new ATOM 0 HA SER A 25 -6.828 -1.756 -1.334 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.996 -2.263 0.681 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.358 -2.093 1.278 1.00 0.00 H new ATOM 0 HG SER A 25 -6.922 0.228 1.638 1.00 0.00 H new ATOM 336 N ARG A 26 -8.771 -0.102 -1.545 1.00 0.00 N ATOM 337 CA ARG A 26 -9.684 1.000 -1.987 1.00 0.00 C ATOM 338 C ARG A 26 -10.626 1.430 -0.847 1.00 0.00 C ATOM 339 O ARG A 26 -11.248 2.473 -0.915 1.00 0.00 O ATOM 340 CB ARG A 26 -10.482 0.418 -3.163 1.00 0.00 C ATOM 341 CG ARG A 26 -11.398 -0.712 -2.677 1.00 0.00 C ATOM 342 CD ARG A 26 -12.862 -0.328 -2.916 1.00 0.00 C ATOM 343 NE ARG A 26 -13.225 -0.972 -4.210 1.00 0.00 N ATOM 344 CZ ARG A 26 -13.324 -0.251 -5.297 1.00 0.00 C ATOM 345 NH1 ARG A 26 -14.471 0.287 -5.620 1.00 0.00 N ATOM 346 NH2 ARG A 26 -12.276 -0.072 -6.058 1.00 0.00 N ATOM 0 H ARG A 26 -9.116 -1.046 -1.721 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.127 1.892 -2.275 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -11.077 1.202 -3.631 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.799 0.040 -3.923 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.163 -1.636 -3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -11.229 -0.899 -1.617 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -13.500 -0.683 -2.106 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -12.983 0.754 -2.966 1.00 0.00 H new ATOM 0 HE ARG A 26 -13.397 -1.977 -4.248 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.287 0.144 -5.025 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.550 0.849 -6.467 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.383 -0.494 -5.804 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.351 0.490 -6.906 1.00 0.00 H new ATOM 360 N ALA A 27 -10.737 0.637 0.195 1.00 0.00 N ATOM 361 CA ALA A 27 -11.640 1.005 1.330 1.00 0.00 C ATOM 362 C ALA A 27 -10.880 1.827 2.376 1.00 0.00 C ATOM 363 O ALA A 27 -11.313 2.893 2.771 1.00 0.00 O ATOM 364 CB ALA A 27 -12.100 -0.330 1.922 1.00 0.00 C ATOM 0 H ALA A 27 -10.241 -0.247 0.306 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.481 1.617 1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.768 -0.144 2.763 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.627 -0.904 1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.233 -0.894 2.266 1.00 0.00 H new ATOM 370 N HIS A 28 -9.752 1.337 2.826 1.00 0.00 N ATOM 371 CA HIS A 28 -8.955 2.085 3.851 1.00 0.00 C ATOM 372 C HIS A 28 -7.852 2.930 3.192 1.00 0.00 C ATOM 373 O HIS A 28 -7.262 3.780 3.833 1.00 0.00 O ATOM 374 CB HIS A 28 -8.334 1.007 4.747 1.00 0.00 C ATOM 375 CG HIS A 28 -9.128 0.895 6.020 1.00 0.00 C ATOM 376 ND1 HIS A 28 -9.008 1.817 7.049 1.00 0.00 N ATOM 377 CD2 HIS A 28 -10.060 -0.020 6.443 1.00 0.00 C ATOM 378 CE1 HIS A 28 -9.847 1.439 8.031 1.00 0.00 C ATOM 379 NE2 HIS A 28 -10.512 0.325 7.713 1.00 0.00 N ATOM 0 H HIS A 28 -9.347 0.450 2.528 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.582 2.778 4.412 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.323 0.049 4.227 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.298 1.259 4.973 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -10.392 -0.877 5.876 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -9.968 1.972 8.963 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -11.203 -0.167 8.280 1.00 0.00 H new ATOM 387 N ARG A 29 -7.566 2.703 1.925 1.00 0.00 N ATOM 388 CA ARG A 29 -6.497 3.491 1.227 1.00 0.00 C ATOM 389 C ARG A 29 -5.190 3.439 2.031 1.00 0.00 C ATOM 390 O ARG A 29 -4.651 4.455 2.427 1.00 0.00 O ATOM 391 CB ARG A 29 -7.036 4.925 1.142 1.00 0.00 C ATOM 392 CG ARG A 29 -8.045 5.026 -0.006 1.00 0.00 C ATOM 393 CD ARG A 29 -7.877 6.369 -0.726 1.00 0.00 C ATOM 394 NE ARG A 29 -9.157 7.098 -0.491 1.00 0.00 N ATOM 395 CZ ARG A 29 -9.156 8.238 0.151 1.00 0.00 C ATOM 396 NH1 ARG A 29 -8.833 9.341 -0.475 1.00 0.00 N ATOM 397 NH2 ARG A 29 -9.482 8.276 1.417 1.00 0.00 N ATOM 0 H ARG A 29 -8.030 2.003 1.346 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.272 3.093 0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.511 5.202 2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.215 5.624 0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.895 4.205 -0.708 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.060 4.934 0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.028 6.925 -0.329 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.695 6.225 -1.791 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.035 6.707 -0.832 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.582 9.312 -1.463 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.832 10.230 0.025 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.737 7.417 1.904 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.481 9.165 1.917 1.00 0.00 H new ATOM 411 N TRP A 30 -4.686 2.254 2.277 1.00 0.00 N ATOM 412 CA TRP A 30 -3.418 2.117 3.058 1.00 0.00 C ATOM 413 C TRP A 30 -2.636 0.879 2.598 1.00 0.00 C ATOM 414 O TRP A 30 -3.174 -0.006 1.957 1.00 0.00 O ATOM 415 CB TRP A 30 -3.860 1.982 4.526 1.00 0.00 C ATOM 416 CG TRP A 30 -4.313 0.579 4.809 1.00 0.00 C ATOM 417 CD1 TRP A 30 -5.300 -0.065 4.148 1.00 0.00 C ATOM 418 CD2 TRP A 30 -3.816 -0.354 5.810 1.00 0.00 C ATOM 419 NE1 TRP A 30 -5.439 -1.335 4.675 1.00 0.00 N ATOM 420 CE2 TRP A 30 -4.547 -1.561 5.704 1.00 0.00 C ATOM 421 CE3 TRP A 30 -2.812 -0.272 6.788 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -4.290 -2.647 6.539 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -2.550 -1.364 7.632 1.00 0.00 C ATOM 424 CH2 TRP A 30 -3.288 -2.549 7.507 1.00 0.00 C ATOM 0 H TRP A 30 -5.100 1.374 1.969 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.754 2.970 2.918 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.034 2.244 5.187 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.670 2.681 4.735 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.885 0.346 3.339 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.117 -2.021 4.344 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.237 0.637 6.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.862 -3.558 6.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.776 -1.290 8.381 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.082 -3.385 8.158 1.00 0.00 H new ATOM 435 N CYS A 31 -1.373 0.814 2.930 1.00 0.00 N ATOM 436 CA CYS A 31 -0.539 -0.359 2.521 1.00 0.00 C ATOM 437 C CYS A 31 -0.904 -1.590 3.356 1.00 0.00 C ATOM 438 O CYS A 31 -0.816 -1.577 4.570 1.00 0.00 O ATOM 439 CB CYS A 31 0.910 0.060 2.788 1.00 0.00 C ATOM 440 SG CYS A 31 1.346 1.462 1.727 1.00 0.00 S ATOM 0 H CYS A 31 -0.880 1.525 3.469 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.697 -0.626 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.032 0.333 3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.582 -0.777 2.596 1.00 0.00 H new ATOM 445 N LYS A 32 -1.308 -2.652 2.708 1.00 0.00 N ATOM 446 CA LYS A 32 -1.680 -3.897 3.447 1.00 0.00 C ATOM 447 C LYS A 32 -1.046 -5.121 2.772 1.00 0.00 C ATOM 448 O LYS A 32 -0.634 -5.064 1.628 1.00 0.00 O ATOM 449 CB LYS A 32 -3.213 -3.965 3.385 1.00 0.00 C ATOM 450 CG LYS A 32 -3.686 -4.070 1.928 1.00 0.00 C ATOM 451 CD LYS A 32 -4.452 -5.383 1.728 1.00 0.00 C ATOM 452 CE LYS A 32 -5.952 -5.093 1.588 1.00 0.00 C ATOM 453 NZ LYS A 32 -6.196 -4.979 0.120 1.00 0.00 N ATOM 0 H LYS A 32 -1.397 -2.711 1.694 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.324 -3.888 4.477 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.568 -4.825 3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.642 -3.077 3.850 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.326 -3.223 1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.830 -4.030 1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.087 -5.896 0.838 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.278 -6.049 2.574 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.550 -5.893 2.025 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.225 -4.173 2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.203 -4.781 -0.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.620 -4.205 -0.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.935 -5.872 -0.346 1.00 0.00 H new ATOM 467 N TYR A 33 -0.963 -6.225 3.473 1.00 0.00 N ATOM 468 CA TYR A 33 -0.351 -7.454 2.872 1.00 0.00 C ATOM 469 C TYR A 33 -1.300 -8.081 1.842 1.00 0.00 C ATOM 470 O TYR A 33 -2.458 -7.718 1.750 1.00 0.00 O ATOM 471 CB TYR A 33 -0.126 -8.413 4.046 1.00 0.00 C ATOM 472 CG TYR A 33 1.263 -8.999 3.956 1.00 0.00 C ATOM 473 CD1 TYR A 33 2.346 -8.320 4.526 1.00 0.00 C ATOM 474 CD2 TYR A 33 1.467 -10.218 3.299 1.00 0.00 C ATOM 475 CE1 TYR A 33 3.633 -8.861 4.440 1.00 0.00 C ATOM 476 CE2 TYR A 33 2.755 -10.759 3.212 1.00 0.00 C ATOM 477 CZ TYR A 33 3.838 -10.080 3.783 1.00 0.00 C ATOM 478 OH TYR A 33 5.109 -10.613 3.697 1.00 0.00 O ATOM 0 H TYR A 33 -1.291 -6.330 4.433 1.00 0.00 H new ATOM 0 HA TYR A 33 0.578 -7.228 2.349 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.249 -7.884 4.991 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.870 -9.209 4.027 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.188 -7.379 5.032 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.631 -10.741 2.859 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.469 -8.338 4.881 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.913 -11.699 2.705 1.00 0.00 H new ATOM 0 HH TYR A 33 5.075 -11.463 3.210 1.00 0.00 H new