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 10 ASN : amide:sc= -0.559 K(o=-0.098,f=-0.64) USER MOD Set 1.2: A 12 SER OG : rot -73:sc= 0.461 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0471 K(o=-0.047,f=-2.1!) USER MOD Single : A 15 GLN : amide:sc= -0.121 K(o=-0.12,f=-0.97) 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= 0.314 USER MOD Single : A 21 ASN : amide:sc= -0.0558 K(o=-0.056,f=-2.2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 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 Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 8.812 5.232 2.684 1.00 0.00 N ATOM 19 CA CYS A 2 8.343 3.812 2.662 1.00 0.00 C ATOM 20 C CYS A 2 7.221 3.604 3.686 1.00 0.00 C ATOM 21 O CYS A 2 7.339 3.987 4.836 1.00 0.00 O ATOM 22 CB CYS A 2 9.575 2.983 3.038 1.00 0.00 C ATOM 23 SG CYS A 2 9.398 1.300 2.393 1.00 0.00 S ATOM 0 HA CYS A 2 7.939 3.527 1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.474 3.446 2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.691 2.957 4.121 1.00 0.00 H new ATOM 28 N LEU A 3 6.135 2.998 3.273 1.00 0.00 N ATOM 29 CA LEU A 3 4.999 2.756 4.214 1.00 0.00 C ATOM 30 C LEU A 3 4.904 1.264 4.550 1.00 0.00 C ATOM 31 O LEU A 3 4.544 0.452 3.718 1.00 0.00 O ATOM 32 CB LEU A 3 3.745 3.223 3.464 1.00 0.00 C ATOM 33 CG LEU A 3 3.892 4.695 3.064 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.661 5.130 2.265 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.010 5.559 4.323 1.00 0.00 C ATOM 0 H LEU A 3 5.987 2.660 2.322 1.00 0.00 H new ATOM 0 HA LEU A 3 5.124 3.288 5.157 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.593 2.610 2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.865 3.095 4.095 1.00 0.00 H new ATOM 0 HG LEU A 3 4.787 4.817 2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.764 6.177 1.980 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.574 4.516 1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.768 5.007 2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.115 6.606 4.037 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.115 5.437 4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.885 5.250 4.896 1.00 0.00 H new ATOM 47 N GLY A 4 5.230 0.899 5.767 1.00 0.00 N ATOM 48 CA GLY A 4 5.169 -0.539 6.173 1.00 0.00 C ATOM 49 C GLY A 4 3.712 -1.016 6.216 1.00 0.00 C ATOM 50 O GLY A 4 2.788 -0.238 6.060 1.00 0.00 O ATOM 0 H GLY A 4 5.537 1.539 6.499 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.738 -1.147 5.470 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.631 -0.668 7.152 1.00 0.00 H new ATOM 54 N PHE A 5 3.506 -2.294 6.424 1.00 0.00 N ATOM 55 CA PHE A 5 2.114 -2.840 6.478 1.00 0.00 C ATOM 56 C PHE A 5 1.330 -2.184 7.625 1.00 0.00 C ATOM 57 O PHE A 5 1.656 -2.349 8.786 1.00 0.00 O ATOM 58 CB PHE A 5 2.287 -4.345 6.720 1.00 0.00 C ATOM 59 CG PHE A 5 0.933 -5.015 6.814 1.00 0.00 C ATOM 60 CD1 PHE A 5 -0.039 -4.780 5.833 1.00 0.00 C ATOM 61 CD2 PHE A 5 0.653 -5.874 7.883 1.00 0.00 C ATOM 62 CE1 PHE A 5 -1.288 -5.403 5.923 1.00 0.00 C ATOM 63 CE2 PHE A 5 -0.597 -6.497 7.972 1.00 0.00 C ATOM 64 CZ PHE A 5 -1.567 -6.261 6.992 1.00 0.00 C ATOM 0 H PHE A 5 4.245 -2.984 6.559 1.00 0.00 H new ATOM 0 HA PHE A 5 1.553 -2.641 5.565 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.865 -4.788 5.909 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.849 -4.511 7.639 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.176 -4.118 5.007 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.402 -6.056 8.640 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.037 -5.222 5.167 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.813 -7.160 8.797 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.532 -6.741 7.061 1.00 0.00 H new ATOM 74 N GLY A 6 0.304 -1.438 7.298 1.00 0.00 N ATOM 75 CA GLY A 6 -0.507 -0.758 8.353 1.00 0.00 C ATOM 76 C GLY A 6 -0.269 0.755 8.289 1.00 0.00 C ATOM 77 O GLY A 6 -0.026 1.393 9.296 1.00 0.00 O ATOM 0 H GLY A 6 -0.007 -1.271 6.341 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.565 -0.976 8.210 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.234 -1.138 9.337 1.00 0.00 H new ATOM 81 N LYS A 7 -0.339 1.332 7.113 1.00 0.00 N ATOM 82 CA LYS A 7 -0.121 2.806 6.974 1.00 0.00 C ATOM 83 C LYS A 7 -1.037 3.373 5.885 1.00 0.00 C ATOM 84 O LYS A 7 -1.134 2.830 4.801 1.00 0.00 O ATOM 85 CB LYS A 7 1.350 2.961 6.576 1.00 0.00 C ATOM 86 CG LYS A 7 2.177 3.332 7.810 1.00 0.00 C ATOM 87 CD LYS A 7 3.589 2.762 7.670 1.00 0.00 C ATOM 88 CE LYS A 7 4.030 2.140 9.001 1.00 0.00 C ATOM 89 NZ LYS A 7 4.658 3.255 9.767 1.00 0.00 N ATOM 0 H LYS A 7 -0.539 0.843 6.240 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.348 3.344 7.894 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.720 2.032 6.143 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.452 3.732 5.812 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.220 4.416 7.919 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.703 2.940 8.710 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.611 2.010 6.881 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.283 3.551 7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.180 1.722 9.540 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.737 1.326 8.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.984 2.902 10.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.469 3.629 9.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.960 4.012 9.913 1.00 0.00 H new ATOM 103 N GLY A 8 -1.711 4.460 6.170 1.00 0.00 N ATOM 104 CA GLY A 8 -2.631 5.070 5.162 1.00 0.00 C ATOM 105 C GLY A 8 -1.833 5.603 3.966 1.00 0.00 C ATOM 106 O GLY A 8 -0.825 6.267 4.125 1.00 0.00 O ATOM 0 H GLY A 8 -1.663 4.953 7.062 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.354 4.328 4.824 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.197 5.881 5.620 1.00 0.00 H new ATOM 110 N CYS A 9 -2.290 5.322 2.770 1.00 0.00 N ATOM 111 CA CYS A 9 -1.581 5.809 1.545 1.00 0.00 C ATOM 112 C CYS A 9 -2.601 6.252 0.486 1.00 0.00 C ATOM 113 O CYS A 9 -3.793 6.285 0.736 1.00 0.00 O ATOM 114 CB CYS A 9 -0.758 4.615 1.043 1.00 0.00 C ATOM 115 SG CYS A 9 -1.807 3.143 0.911 1.00 0.00 S ATOM 0 H CYS A 9 -3.130 4.772 2.589 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.946 6.670 1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.321 4.848 0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.069 4.421 1.726 1.00 0.00 H new ATOM 120 N ASN A 10 -2.141 6.592 -0.693 1.00 0.00 N ATOM 121 CA ASN A 10 -3.078 7.034 -1.772 1.00 0.00 C ATOM 122 C ASN A 10 -3.158 5.971 -2.879 1.00 0.00 C ATOM 123 O ASN A 10 -2.168 5.335 -3.194 1.00 0.00 O ATOM 124 CB ASN A 10 -2.472 8.331 -2.314 1.00 0.00 C ATOM 125 CG ASN A 10 -3.592 9.314 -2.662 1.00 0.00 C ATOM 126 OD1 ASN A 10 -3.951 9.460 -3.812 1.00 0.00 O ATOM 127 ND2 ASN A 10 -4.164 10.001 -1.709 1.00 0.00 N ATOM 0 H ASN A 10 -1.155 6.582 -0.955 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.093 7.180 -1.403 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.806 8.771 -1.572 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.870 8.122 -3.198 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.911 10.659 -1.932 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.864 9.880 -0.742 1.00 0.00 H new ATOM 134 N PRO A 11 -4.339 5.817 -3.438 1.00 0.00 N ATOM 135 CA PRO A 11 -4.548 4.821 -4.525 1.00 0.00 C ATOM 136 C PRO A 11 -3.829 5.262 -5.808 1.00 0.00 C ATOM 137 O PRO A 11 -3.291 4.448 -6.532 1.00 0.00 O ATOM 138 CB PRO A 11 -6.064 4.806 -4.714 1.00 0.00 C ATOM 139 CG PRO A 11 -6.526 6.137 -4.217 1.00 0.00 C ATOM 140 CD PRO A 11 -5.577 6.546 -3.121 1.00 0.00 C ATOM 0 HA PRO A 11 -4.148 3.835 -4.286 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.330 4.661 -5.761 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.524 3.993 -4.152 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.526 6.872 -5.022 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.547 6.076 -3.841 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.416 7.624 -3.113 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.961 6.274 -2.138 1.00 0.00 H new ATOM 148 N SER A 12 -3.804 6.544 -6.085 1.00 0.00 N ATOM 149 CA SER A 12 -3.103 7.035 -7.312 1.00 0.00 C ATOM 150 C SER A 12 -1.592 7.122 -7.052 1.00 0.00 C ATOM 151 O SER A 12 -0.790 6.973 -7.955 1.00 0.00 O ATOM 152 CB SER A 12 -3.688 8.424 -7.587 1.00 0.00 C ATOM 153 OG SER A 12 -3.367 9.299 -6.511 1.00 0.00 O ATOM 0 H SER A 12 -4.238 7.270 -5.515 1.00 0.00 H new ATOM 0 HA SER A 12 -3.243 6.368 -8.163 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.289 8.819 -8.521 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.770 8.357 -7.705 1.00 0.00 H new ATOM 0 HG SER A 12 -3.908 9.066 -5.728 1.00 0.00 H new ATOM 159 N ASN A 13 -1.203 7.355 -5.819 1.00 0.00 N ATOM 160 CA ASN A 13 0.247 7.445 -5.482 1.00 0.00 C ATOM 161 C ASN A 13 0.646 6.249 -4.607 1.00 0.00 C ATOM 162 O ASN A 13 0.997 6.399 -3.450 1.00 0.00 O ATOM 163 CB ASN A 13 0.395 8.765 -4.712 1.00 0.00 C ATOM 164 CG ASN A 13 1.873 9.176 -4.645 1.00 0.00 C ATOM 165 OD1 ASN A 13 2.757 8.367 -4.853 1.00 0.00 O ATOM 166 ND2 ASN A 13 2.180 10.412 -4.359 1.00 0.00 N ATOM 0 H ASN A 13 -1.836 7.487 -5.030 1.00 0.00 H new ATOM 0 HA ASN A 13 0.889 7.424 -6.363 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.186 9.547 -5.201 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.005 8.654 -3.704 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.158 10.696 -4.311 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.442 11.093 -4.184 1.00 0.00 H new ATOM 173 N ASP A 14 0.591 5.060 -5.156 1.00 0.00 N ATOM 174 CA ASP A 14 0.963 3.846 -4.364 1.00 0.00 C ATOM 175 C ASP A 14 2.450 3.897 -4.004 1.00 0.00 C ATOM 176 O ASP A 14 3.308 3.855 -4.866 1.00 0.00 O ATOM 177 CB ASP A 14 0.672 2.649 -5.278 1.00 0.00 C ATOM 178 CG ASP A 14 -0.797 2.661 -5.716 1.00 0.00 C ATOM 179 OD1 ASP A 14 -1.657 2.614 -4.851 1.00 0.00 O ATOM 180 OD2 ASP A 14 -1.036 2.714 -6.910 1.00 0.00 O ATOM 0 H ASP A 14 0.305 4.878 -6.118 1.00 0.00 H new ATOM 0 HA ASP A 14 0.404 3.779 -3.431 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.320 2.685 -6.154 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.895 1.720 -4.754 1.00 0.00 H new ATOM 185 N GLN A 15 2.759 3.995 -2.736 1.00 0.00 N ATOM 186 CA GLN A 15 4.192 4.056 -2.314 1.00 0.00 C ATOM 187 C GLN A 15 4.428 3.193 -1.065 1.00 0.00 C ATOM 188 O GLN A 15 5.196 3.551 -0.189 1.00 0.00 O ATOM 189 CB GLN A 15 4.461 5.539 -2.018 1.00 0.00 C ATOM 190 CG GLN A 15 3.484 6.050 -0.953 1.00 0.00 C ATOM 191 CD GLN A 15 4.123 7.212 -0.188 1.00 0.00 C ATOM 192 OE1 GLN A 15 4.854 7.001 0.759 1.00 0.00 O ATOM 193 NE2 GLN A 15 3.876 8.439 -0.562 1.00 0.00 N ATOM 0 H GLN A 15 2.081 4.035 -1.975 1.00 0.00 H new ATOM 0 HA GLN A 15 4.861 3.670 -3.083 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.487 5.669 -1.673 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.355 6.125 -2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.556 6.377 -1.423 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.227 5.245 -0.264 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.262 8.616 -1.357 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.297 9.220 -0.059 1.00 0.00 H new ATOM 202 N CYS A 16 3.785 2.051 -0.983 1.00 0.00 N ATOM 203 CA CYS A 16 3.985 1.160 0.203 1.00 0.00 C ATOM 204 C CYS A 16 5.392 0.552 0.163 1.00 0.00 C ATOM 205 O CYS A 16 6.065 0.598 -0.851 1.00 0.00 O ATOM 206 CB CYS A 16 2.922 0.064 0.077 1.00 0.00 C ATOM 207 SG CYS A 16 1.269 0.798 0.182 1.00 0.00 S ATOM 0 H CYS A 16 3.133 1.699 -1.684 1.00 0.00 H new ATOM 0 HA CYS A 16 3.891 1.700 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.038 -0.460 -0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.053 -0.675 0.868 1.00 0.00 H new ATOM 212 N CYS A 17 5.844 -0.013 1.254 1.00 0.00 N ATOM 213 CA CYS A 17 7.211 -0.620 1.271 1.00 0.00 C ATOM 214 C CYS A 17 7.258 -1.850 0.358 1.00 0.00 C ATOM 215 O CYS A 17 6.403 -2.716 0.419 1.00 0.00 O ATOM 216 CB CYS A 17 7.468 -1.016 2.728 1.00 0.00 C ATOM 217 SG CYS A 17 8.083 0.417 3.650 1.00 0.00 S ATOM 0 H CYS A 17 5.328 -0.080 2.131 1.00 0.00 H new ATOM 0 HA CYS A 17 7.968 0.074 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.549 -1.386 3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.194 -1.828 2.772 1.00 0.00 H new ATOM 222 N LYS A 18 8.254 -1.926 -0.491 1.00 0.00 N ATOM 223 CA LYS A 18 8.373 -3.093 -1.423 1.00 0.00 C ATOM 224 C LYS A 18 8.943 -4.328 -0.701 1.00 0.00 C ATOM 225 O LYS A 18 8.935 -5.418 -1.241 1.00 0.00 O ATOM 226 CB LYS A 18 9.328 -2.628 -2.531 1.00 0.00 C ATOM 227 CG LYS A 18 10.726 -2.374 -1.952 1.00 0.00 C ATOM 228 CD LYS A 18 11.735 -3.326 -2.601 1.00 0.00 C ATOM 229 CE LYS A 18 12.498 -2.592 -3.710 1.00 0.00 C ATOM 230 NZ LYS A 18 13.787 -2.177 -3.087 1.00 0.00 N ATOM 0 H LYS A 18 8.993 -1.228 -0.579 1.00 0.00 H new ATOM 0 HA LYS A 18 7.401 -3.391 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.383 -3.383 -3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.946 -1.717 -2.992 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.021 -1.340 -2.130 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.715 -2.521 -0.872 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.433 -3.698 -1.851 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.219 -4.193 -3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.667 -3.242 -4.569 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.938 -1.729 -4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.363 -1.668 -3.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.596 -1.553 -2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.302 -3.020 -2.761 1.00 0.00 H new ATOM 244 N SER A 19 9.435 -4.169 0.509 1.00 0.00 N ATOM 245 CA SER A 19 10.001 -5.338 1.257 1.00 0.00 C ATOM 246 C SER A 19 8.938 -6.433 1.421 1.00 0.00 C ATOM 247 O SER A 19 9.215 -7.604 1.245 1.00 0.00 O ATOM 248 CB SER A 19 10.416 -4.783 2.623 1.00 0.00 C ATOM 249 OG SER A 19 11.753 -5.176 2.902 1.00 0.00 O ATOM 0 H SER A 19 9.468 -3.280 1.009 1.00 0.00 H new ATOM 0 HA SER A 19 10.842 -5.789 0.731 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.336 -3.696 2.627 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.746 -5.155 3.398 1.00 0.00 H new ATOM 0 HG SER A 19 12.023 -4.821 3.775 1.00 0.00 H new ATOM 255 N SER A 20 7.724 -6.058 1.749 1.00 0.00 N ATOM 256 CA SER A 20 6.639 -7.075 1.915 1.00 0.00 C ATOM 257 C SER A 20 5.638 -7.004 0.748 1.00 0.00 C ATOM 258 O SER A 20 4.564 -7.571 0.817 1.00 0.00 O ATOM 259 CB SER A 20 5.955 -6.708 3.234 1.00 0.00 C ATOM 260 OG SER A 20 5.090 -7.767 3.626 1.00 0.00 O ATOM 0 H SER A 20 7.439 -5.092 1.909 1.00 0.00 H new ATOM 0 HA SER A 20 7.031 -8.092 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.702 -6.529 4.007 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.388 -5.784 3.118 1.00 0.00 H new ATOM 0 HG SER A 20 4.608 -8.103 2.842 1.00 0.00 H new ATOM 266 N ASN A 21 5.986 -6.317 -0.324 1.00 0.00 N ATOM 267 CA ASN A 21 5.064 -6.206 -1.502 1.00 0.00 C ATOM 268 C ASN A 21 3.659 -5.777 -1.050 1.00 0.00 C ATOM 269 O ASN A 21 2.698 -6.513 -1.185 1.00 0.00 O ATOM 270 CB ASN A 21 5.039 -7.607 -2.128 1.00 0.00 C ATOM 271 CG ASN A 21 4.587 -7.519 -3.592 1.00 0.00 C ATOM 272 OD1 ASN A 21 4.357 -6.443 -4.112 1.00 0.00 O ATOM 273 ND2 ASN A 21 4.449 -8.617 -4.286 1.00 0.00 N ATOM 0 H ASN A 21 6.875 -5.828 -0.430 1.00 0.00 H new ATOM 0 HA ASN A 21 5.400 -5.454 -2.216 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.030 -8.058 -2.071 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.363 -8.253 -1.568 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.150 -8.570 -5.260 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.641 -9.521 -3.854 1.00 0.00 H new ATOM 280 N LEU A 22 3.538 -4.589 -0.510 1.00 0.00 N ATOM 281 CA LEU A 22 2.202 -4.107 -0.042 1.00 0.00 C ATOM 282 C LEU A 22 1.558 -3.201 -1.098 1.00 0.00 C ATOM 283 O LEU A 22 2.237 -2.585 -1.899 1.00 0.00 O ATOM 284 CB LEU A 22 2.484 -3.321 1.242 1.00 0.00 C ATOM 285 CG LEU A 22 3.017 -4.268 2.322 1.00 0.00 C ATOM 286 CD1 LEU A 22 3.796 -3.465 3.366 1.00 0.00 C ATOM 287 CD2 LEU A 22 1.845 -4.983 2.999 1.00 0.00 C ATOM 0 H LEU A 22 4.307 -3.933 -0.373 1.00 0.00 H new ATOM 0 HA LEU A 22 1.509 -4.931 0.130 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.211 -2.533 1.045 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.573 -2.834 1.589 1.00 0.00 H new ATOM 0 HG LEU A 22 3.676 -5.005 1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.175 -4.139 4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.631 -2.956 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.137 -2.727 3.823 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.225 -5.657 3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.185 -4.246 3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.290 -5.556 2.256 1.00 0.00 H new ATOM 299 N VAL A 23 0.251 -3.117 -1.099 1.00 0.00 N ATOM 300 CA VAL A 23 -0.453 -2.252 -2.098 1.00 0.00 C ATOM 301 C VAL A 23 -1.453 -1.332 -1.387 1.00 0.00 C ATOM 302 O VAL A 23 -2.000 -1.675 -0.356 1.00 0.00 O ATOM 303 CB VAL A 23 -1.184 -3.218 -3.045 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.159 -4.014 -3.859 1.00 0.00 C ATOM 305 CG2 VAL A 23 -2.055 -4.190 -2.238 1.00 0.00 C ATOM 0 H VAL A 23 -0.361 -3.611 -0.450 1.00 0.00 H new ATOM 0 HA VAL A 23 0.241 -1.612 -2.642 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.819 -2.640 -3.717 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.679 -4.698 -4.530 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.453 -3.328 -4.444 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.479 -4.583 -3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.568 -4.870 -2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.425 -4.764 -1.558 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.791 -3.628 -1.663 1.00 0.00 H new ATOM 315 N CYS A 24 -1.694 -0.164 -1.930 1.00 0.00 N ATOM 316 CA CYS A 24 -2.659 0.777 -1.284 1.00 0.00 C ATOM 317 C CYS A 24 -4.099 0.349 -1.589 1.00 0.00 C ATOM 318 O CYS A 24 -4.548 0.405 -2.720 1.00 0.00 O ATOM 319 CB CYS A 24 -2.361 2.149 -1.894 1.00 0.00 C ATOM 320 SG CYS A 24 -2.907 3.446 -0.756 1.00 0.00 S ATOM 0 H CYS A 24 -1.265 0.177 -2.790 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.555 0.790 -0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.293 2.248 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.871 2.252 -2.852 1.00 0.00 H new ATOM 325 N SER A 25 -4.824 -0.079 -0.585 1.00 0.00 N ATOM 326 CA SER A 25 -6.238 -0.514 -0.804 1.00 0.00 C ATOM 327 C SER A 25 -7.145 0.706 -1.004 1.00 0.00 C ATOM 328 O SER A 25 -6.887 1.772 -0.480 1.00 0.00 O ATOM 329 CB SER A 25 -6.627 -1.266 0.471 1.00 0.00 C ATOM 330 OG SER A 25 -7.787 -2.049 0.221 1.00 0.00 O ATOM 0 H SER A 25 -4.497 -0.146 0.379 1.00 0.00 H new ATOM 0 HA SER A 25 -6.342 -1.137 -1.692 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.806 -1.905 0.794 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.818 -0.560 1.279 1.00 0.00 H new ATOM 0 HG SER A 25 -8.037 -2.533 1.036 1.00 0.00 H new ATOM 336 N ARG A 26 -8.204 0.554 -1.758 1.00 0.00 N ATOM 337 CA ARG A 26 -9.135 1.703 -1.994 1.00 0.00 C ATOM 338 C ARG A 26 -10.244 1.738 -0.927 1.00 0.00 C ATOM 339 O ARG A 26 -10.893 2.749 -0.737 1.00 0.00 O ATOM 340 CB ARG A 26 -9.728 1.464 -3.390 1.00 0.00 C ATOM 341 CG ARG A 26 -10.671 0.256 -3.363 1.00 0.00 C ATOM 342 CD ARG A 26 -11.199 -0.015 -4.776 1.00 0.00 C ATOM 343 NE ARG A 26 -12.511 0.692 -4.847 1.00 0.00 N ATOM 344 CZ ARG A 26 -13.122 0.817 -5.994 1.00 0.00 C ATOM 345 NH1 ARG A 26 -13.818 -0.180 -6.476 1.00 0.00 N ATOM 346 NH2 ARG A 26 -13.037 1.940 -6.659 1.00 0.00 N ATOM 0 H ARG A 26 -8.466 -0.316 -2.221 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.619 2.661 -1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.270 2.350 -3.720 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.927 1.294 -4.109 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.145 -0.621 -2.986 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -11.502 0.445 -2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.509 0.359 -5.532 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.318 -1.084 -4.953 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.930 1.077 -4.001 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -13.883 -1.055 -5.956 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.295 -0.083 -7.372 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.494 2.716 -6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.514 2.039 -7.555 1.00 0.00 H new ATOM 360 N ALA A 27 -10.467 0.644 -0.233 1.00 0.00 N ATOM 361 CA ALA A 27 -11.533 0.618 0.816 1.00 0.00 C ATOM 362 C ALA A 27 -11.104 1.438 2.038 1.00 0.00 C ATOM 363 O ALA A 27 -11.856 2.249 2.545 1.00 0.00 O ATOM 364 CB ALA A 27 -11.695 -0.858 1.188 1.00 0.00 C ATOM 0 H ALA A 27 -9.955 -0.231 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.467 1.052 0.459 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.463 -0.958 1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -11.989 -1.426 0.305 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.749 -1.243 1.569 1.00 0.00 H new ATOM 370 N HIS A 28 -9.903 1.228 2.511 1.00 0.00 N ATOM 371 CA HIS A 28 -9.415 1.991 3.703 1.00 0.00 C ATOM 372 C HIS A 28 -8.249 2.922 3.330 1.00 0.00 C ATOM 373 O HIS A 28 -7.731 3.630 4.174 1.00 0.00 O ATOM 374 CB HIS A 28 -8.950 0.920 4.693 1.00 0.00 C ATOM 375 CG HIS A 28 -10.113 0.492 5.544 1.00 0.00 C ATOM 376 ND1 HIS A 28 -10.304 0.970 6.830 1.00 0.00 N ATOM 377 CD2 HIS A 28 -11.160 -0.362 5.301 1.00 0.00 C ATOM 378 CE1 HIS A 28 -11.428 0.406 7.309 1.00 0.00 C ATOM 379 NE2 HIS A 28 -11.989 -0.414 6.417 1.00 0.00 N ATOM 0 H HIS A 28 -9.236 0.560 2.124 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.194 2.630 4.118 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.543 0.063 4.155 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.150 1.312 5.321 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -11.316 -0.910 4.383 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.828 0.594 8.295 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -12.842 -0.961 6.530 1.00 0.00 H new ATOM 387 N ARG A 29 -7.833 2.931 2.078 1.00 0.00 N ATOM 388 CA ARG A 29 -6.702 3.819 1.652 1.00 0.00 C ATOM 389 C ARG A 29 -5.465 3.568 2.527 1.00 0.00 C ATOM 390 O ARG A 29 -4.973 4.458 3.195 1.00 0.00 O ATOM 391 CB ARG A 29 -7.225 5.252 1.823 1.00 0.00 C ATOM 392 CG ARG A 29 -7.575 5.840 0.452 1.00 0.00 C ATOM 393 CD ARG A 29 -8.867 5.200 -0.072 1.00 0.00 C ATOM 394 NE ARG A 29 -9.974 5.970 0.567 1.00 0.00 N ATOM 395 CZ ARG A 29 -11.085 6.183 -0.087 1.00 0.00 C ATOM 396 NH1 ARG A 29 -11.171 7.187 -0.920 1.00 0.00 N ATOM 397 NH2 ARG A 29 -12.112 5.392 0.095 1.00 0.00 N ATOM 0 H ARG A 29 -8.232 2.359 1.334 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.394 3.629 0.624 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.105 5.254 2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.471 5.869 2.312 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.699 6.920 0.530 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.760 5.662 -0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.923 5.259 -1.159 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.918 4.144 0.193 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.863 6.330 1.515 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.371 7.804 -1.059 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.038 7.353 -1.431 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.044 4.610 0.747 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.980 5.557 -0.415 1.00 0.00 H new ATOM 411 N TRP A 30 -4.962 2.357 2.526 1.00 0.00 N ATOM 412 CA TRP A 30 -3.757 2.033 3.353 1.00 0.00 C ATOM 413 C TRP A 30 -2.937 0.912 2.696 1.00 0.00 C ATOM 414 O TRP A 30 -3.388 0.256 1.777 1.00 0.00 O ATOM 415 CB TRP A 30 -4.305 1.587 4.719 1.00 0.00 C ATOM 416 CG TRP A 30 -4.830 0.186 4.635 1.00 0.00 C ATOM 417 CD1 TRP A 30 -5.828 -0.218 3.819 1.00 0.00 C ATOM 418 CD2 TRP A 30 -4.402 -0.995 5.372 1.00 0.00 C ATOM 419 NE1 TRP A 30 -6.043 -1.569 4.008 1.00 0.00 N ATOM 420 CE2 TRP A 30 -5.189 -2.094 4.956 1.00 0.00 C ATOM 421 CE3 TRP A 30 -3.419 -1.216 6.352 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -5.008 -3.368 5.492 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -3.233 -2.498 6.894 1.00 0.00 C ATOM 424 CH2 TRP A 30 -4.026 -3.572 6.465 1.00 0.00 C ATOM 0 H TRP A 30 -5.336 1.576 1.986 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.089 2.888 3.451 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.518 1.643 5.471 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.099 2.262 5.038 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.370 0.413 3.130 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.747 -2.112 3.508 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.803 -0.395 6.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.622 -4.191 5.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.474 -2.658 7.646 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.878 -4.555 6.886 1.00 0.00 H new ATOM 435 N CYS A 31 -1.739 0.692 3.170 1.00 0.00 N ATOM 436 CA CYS A 31 -0.879 -0.382 2.585 1.00 0.00 C ATOM 437 C CYS A 31 -1.293 -1.748 3.143 1.00 0.00 C ATOM 438 O CYS A 31 -1.000 -2.082 4.276 1.00 0.00 O ATOM 439 CB CYS A 31 0.554 -0.036 3.006 1.00 0.00 C ATOM 440 SG CYS A 31 1.119 1.425 2.097 1.00 0.00 S ATOM 0 H CYS A 31 -1.317 1.211 3.940 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.973 -0.438 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.593 0.153 4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.216 -0.879 2.807 1.00 0.00 H new ATOM 445 N LYS A 32 -1.976 -2.534 2.350 1.00 0.00 N ATOM 446 CA LYS A 32 -2.418 -3.882 2.818 1.00 0.00 C ATOM 447 C LYS A 32 -1.572 -4.978 2.159 1.00 0.00 C ATOM 448 O LYS A 32 -0.867 -4.735 1.195 1.00 0.00 O ATOM 449 CB LYS A 32 -3.889 -3.993 2.393 1.00 0.00 C ATOM 450 CG LYS A 32 -3.993 -4.109 0.867 1.00 0.00 C ATOM 451 CD LYS A 32 -5.381 -4.631 0.487 1.00 0.00 C ATOM 452 CE LYS A 32 -5.433 -6.149 0.698 1.00 0.00 C ATOM 453 NZ LYS A 32 -6.882 -6.500 0.645 1.00 0.00 N ATOM 0 H LYS A 32 -2.247 -2.299 1.395 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.301 -4.004 3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.346 -4.864 2.863 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.441 -3.118 2.737 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.820 -3.137 0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.224 -4.783 0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.143 -4.143 1.094 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.599 -4.390 -0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.872 -6.674 -0.075 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.994 -6.429 1.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.996 -7.525 0.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.390 -5.992 1.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.271 -6.229 -0.281 1.00 0.00 H new ATOM 467 N TYR A 33 -1.642 -6.182 2.668 1.00 0.00 N ATOM 468 CA TYR A 33 -0.849 -7.299 2.071 1.00 0.00 C ATOM 469 C TYR A 33 -1.782 -8.271 1.338 1.00 0.00 C ATOM 470 O TYR A 33 -2.927 -8.447 1.713 1.00 0.00 O ATOM 471 CB TYR A 33 -0.164 -7.987 3.259 1.00 0.00 C ATOM 472 CG TYR A 33 0.725 -9.101 2.754 1.00 0.00 C ATOM 473 CD1 TYR A 33 1.758 -8.819 1.852 1.00 0.00 C ATOM 474 CD2 TYR A 33 0.511 -10.416 3.183 1.00 0.00 C ATOM 475 CE1 TYR A 33 2.577 -9.850 1.380 1.00 0.00 C ATOM 476 CE2 TYR A 33 1.330 -11.449 2.710 1.00 0.00 C ATOM 477 CZ TYR A 33 2.363 -11.165 1.808 1.00 0.00 C ATOM 478 OH TYR A 33 3.170 -12.183 1.341 1.00 0.00 O ATOM 0 H TYR A 33 -2.215 -6.440 3.472 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.121 -6.947 1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.426 -7.263 3.821 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.913 -8.387 3.942 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.923 -7.804 1.520 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.286 -10.634 3.879 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.374 -9.631 0.685 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.165 -12.464 3.041 1.00 0.00 H new ATOM 0 HH TYR A 33 2.887 -13.033 1.738 1.00 0.00 H new