USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=5 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 Set 1.1: A 20 SER OG : rot -53:sc= 0.707 USER MOD Set 1.2: A 33 TYR OH : rot 138:sc= 0.0186 USER MOD Set 2.1: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 28 HIS : no HD1:sc= -1.3 X(o=-1.3,f=-1.1) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.14 K(o=-1.1,f=-6.2!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0633 K(o=-0.063,f=-2.2!) 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 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 8.361 6.151 0.461 1.00 0.00 N ATOM 19 CA CYS A 2 7.319 5.090 0.290 1.00 0.00 C ATOM 20 C CYS A 2 6.591 4.831 1.617 1.00 0.00 C ATOM 21 O CYS A 2 7.064 5.199 2.678 1.00 0.00 O ATOM 22 CB CYS A 2 8.084 3.840 -0.162 1.00 0.00 C ATOM 23 SG CYS A 2 8.988 3.126 1.238 1.00 0.00 S ATOM 0 HA CYS A 2 6.557 5.381 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.389 3.106 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.779 4.098 -0.961 1.00 0.00 H new ATOM 28 N LEU A 3 5.444 4.204 1.562 1.00 0.00 N ATOM 29 CA LEU A 3 4.677 3.921 2.814 1.00 0.00 C ATOM 30 C LEU A 3 4.887 2.465 3.249 1.00 0.00 C ATOM 31 O LEU A 3 5.014 1.575 2.428 1.00 0.00 O ATOM 32 CB LEU A 3 3.211 4.168 2.449 1.00 0.00 C ATOM 33 CG LEU A 3 2.975 5.666 2.232 1.00 0.00 C ATOM 34 CD1 LEU A 3 1.683 5.870 1.439 1.00 0.00 C ATOM 35 CD2 LEU A 3 2.857 6.368 3.588 1.00 0.00 C ATOM 0 H LEU A 3 5.004 3.875 0.703 1.00 0.00 H new ATOM 0 HA LEU A 3 5.000 4.549 3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.954 3.615 1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.562 3.800 3.243 1.00 0.00 H new ATOM 0 HG LEU A 3 3.813 6.087 1.677 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.515 6.936 1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.767 5.372 0.473 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.845 5.447 1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.689 7.434 3.433 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.020 5.946 4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.778 6.224 4.153 1.00 0.00 H new ATOM 47 N GLY A 4 4.922 2.217 4.535 1.00 0.00 N ATOM 48 CA GLY A 4 5.123 0.821 5.028 1.00 0.00 C ATOM 49 C GLY A 4 3.807 0.040 4.934 1.00 0.00 C ATOM 50 O GLY A 4 2.900 0.416 4.215 1.00 0.00 O ATOM 0 H GLY A 4 4.820 2.922 5.265 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.893 0.325 4.438 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.473 0.837 6.060 1.00 0.00 H new ATOM 54 N PHE A 5 3.699 -1.050 5.654 1.00 0.00 N ATOM 55 CA PHE A 5 2.444 -1.863 5.608 1.00 0.00 C ATOM 56 C PHE A 5 1.371 -1.232 6.505 1.00 0.00 C ATOM 57 O PHE A 5 1.645 -0.811 7.614 1.00 0.00 O ATOM 58 CB PHE A 5 2.842 -3.251 6.128 1.00 0.00 C ATOM 59 CG PHE A 5 1.602 -4.078 6.396 1.00 0.00 C ATOM 60 CD1 PHE A 5 0.713 -4.373 5.353 1.00 0.00 C ATOM 61 CD2 PHE A 5 1.339 -4.543 7.690 1.00 0.00 C ATOM 62 CE1 PHE A 5 -0.435 -5.133 5.606 1.00 0.00 C ATOM 63 CE2 PHE A 5 0.192 -5.304 7.942 1.00 0.00 C ATOM 64 CZ PHE A 5 -0.695 -5.598 6.900 1.00 0.00 C ATOM 0 H PHE A 5 4.426 -1.412 6.272 1.00 0.00 H new ATOM 0 HA PHE A 5 2.024 -1.916 4.604 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.474 -3.755 5.397 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.428 -3.152 7.042 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.914 -4.014 4.354 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.022 -4.314 8.495 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.120 -5.360 4.803 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.009 -5.664 8.940 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.581 -6.184 7.095 1.00 0.00 H new ATOM 74 N GLY A 6 0.152 -1.172 6.030 1.00 0.00 N ATOM 75 CA GLY A 6 -0.950 -0.576 6.844 1.00 0.00 C ATOM 76 C GLY A 6 -0.809 0.948 6.884 1.00 0.00 C ATOM 77 O GLY A 6 -1.103 1.577 7.882 1.00 0.00 O ATOM 0 H GLY A 6 -0.128 -1.512 5.110 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.916 -0.849 6.418 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.923 -0.978 7.857 1.00 0.00 H new ATOM 81 N LYS A 7 -0.365 1.545 5.805 1.00 0.00 N ATOM 82 CA LYS A 7 -0.206 3.030 5.774 1.00 0.00 C ATOM 83 C LYS A 7 -1.257 3.651 4.850 1.00 0.00 C ATOM 84 O LYS A 7 -1.510 3.155 3.771 1.00 0.00 O ATOM 85 CB LYS A 7 1.202 3.266 5.222 1.00 0.00 C ATOM 86 CG LYS A 7 1.962 4.222 6.144 1.00 0.00 C ATOM 87 CD LYS A 7 2.553 3.440 7.320 1.00 0.00 C ATOM 88 CE LYS A 7 3.181 4.416 8.320 1.00 0.00 C ATOM 89 NZ LYS A 7 3.531 3.586 9.508 1.00 0.00 N ATOM 0 H LYS A 7 -0.106 1.065 4.943 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.338 3.482 6.757 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.736 2.319 5.144 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.144 3.683 4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.757 4.722 5.591 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.292 4.999 6.511 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.775 2.854 7.808 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.305 2.737 6.962 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.065 4.895 7.900 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.484 5.210 8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.966 4.188 10.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.669 3.148 9.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.202 2.843 9.227 1.00 0.00 H new ATOM 103 N GLY A 8 -1.869 4.733 5.270 1.00 0.00 N ATOM 104 CA GLY A 8 -2.910 5.393 4.425 1.00 0.00 C ATOM 105 C GLY A 8 -2.306 5.820 3.083 1.00 0.00 C ATOM 106 O GLY A 8 -1.343 6.563 3.034 1.00 0.00 O ATOM 0 H GLY A 8 -1.690 5.188 6.165 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.741 4.708 4.257 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.313 6.262 4.944 1.00 0.00 H new ATOM 110 N CYS A 9 -2.870 5.355 1.995 1.00 0.00 N ATOM 111 CA CYS A 9 -2.343 5.727 0.644 1.00 0.00 C ATOM 112 C CYS A 9 -3.500 5.928 -0.343 1.00 0.00 C ATOM 113 O CYS A 9 -4.658 5.781 0.005 1.00 0.00 O ATOM 114 CB CYS A 9 -1.462 4.549 0.210 1.00 0.00 C ATOM 115 SG CYS A 9 -2.399 3.000 0.311 1.00 0.00 S ATOM 0 H CYS A 9 -3.677 4.731 1.984 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.782 6.661 0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.110 4.704 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.579 4.491 0.847 1.00 0.00 H new ATOM 120 N ASN A 10 -3.194 6.259 -1.573 1.00 0.00 N ATOM 121 CA ASN A 10 -4.269 6.467 -2.591 1.00 0.00 C ATOM 122 C ASN A 10 -4.440 5.201 -3.443 1.00 0.00 C ATOM 123 O ASN A 10 -3.467 4.624 -3.885 1.00 0.00 O ATOM 124 CB ASN A 10 -3.775 7.632 -3.457 1.00 0.00 C ATOM 125 CG ASN A 10 -4.838 8.736 -3.521 1.00 0.00 C ATOM 126 OD1 ASN A 10 -5.955 8.559 -3.075 1.00 0.00 O ATOM 127 ND2 ASN A 10 -4.534 9.882 -4.066 1.00 0.00 N ATOM 0 H ASN A 10 -2.243 6.394 -1.917 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.236 6.679 -2.135 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.849 8.033 -3.045 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.549 7.276 -4.462 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.232 10.624 -4.116 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.598 10.036 -4.442 1.00 0.00 H new ATOM 134 N PRO A 11 -5.677 4.811 -3.652 1.00 0.00 N ATOM 135 CA PRO A 11 -5.964 3.599 -4.466 1.00 0.00 C ATOM 136 C PRO A 11 -5.597 3.841 -5.938 1.00 0.00 C ATOM 137 O PRO A 11 -5.021 2.986 -6.585 1.00 0.00 O ATOM 138 CB PRO A 11 -7.467 3.389 -4.282 1.00 0.00 C ATOM 139 CG PRO A 11 -8.004 4.736 -3.918 1.00 0.00 C ATOM 140 CD PRO A 11 -6.910 5.448 -3.166 1.00 0.00 C ATOM 0 HA PRO A 11 -5.387 2.726 -4.162 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.928 3.014 -5.196 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.671 2.658 -3.499 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.287 5.294 -4.810 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.899 4.643 -3.303 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.915 6.518 -3.371 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.023 5.330 -2.088 1.00 0.00 H new ATOM 148 N SER A 12 -5.904 5.005 -6.464 1.00 0.00 N ATOM 149 CA SER A 12 -5.549 5.307 -7.887 1.00 0.00 C ATOM 150 C SER A 12 -4.037 5.535 -8.002 1.00 0.00 C ATOM 151 O SER A 12 -3.404 5.096 -8.945 1.00 0.00 O ATOM 152 CB SER A 12 -6.315 6.584 -8.235 1.00 0.00 C ATOM 153 OG SER A 12 -6.542 6.626 -9.638 1.00 0.00 O ATOM 0 H SER A 12 -6.384 5.757 -5.969 1.00 0.00 H new ATOM 0 HA SER A 12 -5.808 4.492 -8.562 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.264 6.610 -7.700 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.748 7.460 -7.920 1.00 0.00 H new ATOM 0 HG SER A 12 -7.034 7.442 -9.865 1.00 0.00 H new ATOM 159 N ASN A 13 -3.456 6.206 -7.035 1.00 0.00 N ATOM 160 CA ASN A 13 -1.987 6.457 -7.058 1.00 0.00 C ATOM 161 C ASN A 13 -1.350 5.842 -5.806 1.00 0.00 C ATOM 162 O ASN A 13 -0.982 6.537 -4.876 1.00 0.00 O ATOM 163 CB ASN A 13 -1.833 7.984 -7.057 1.00 0.00 C ATOM 164 CG ASN A 13 -0.427 8.364 -7.539 1.00 0.00 C ATOM 165 OD1 ASN A 13 0.535 7.674 -7.257 1.00 0.00 O ATOM 166 ND2 ASN A 13 -0.263 9.443 -8.259 1.00 0.00 N ATOM 0 H ASN A 13 -3.944 6.592 -6.227 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.498 6.014 -7.925 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.584 8.435 -7.705 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.002 8.375 -6.054 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.669 9.704 -8.582 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.067 10.024 -8.498 1.00 0.00 H new ATOM 173 N ASP A 14 -1.230 4.538 -5.776 1.00 0.00 N ATOM 174 CA ASP A 14 -0.628 3.857 -4.585 1.00 0.00 C ATOM 175 C ASP A 14 0.789 4.385 -4.317 1.00 0.00 C ATOM 176 O ASP A 14 1.556 4.628 -5.231 1.00 0.00 O ATOM 177 CB ASP A 14 -0.601 2.363 -4.939 1.00 0.00 C ATOM 178 CG ASP A 14 0.450 2.092 -6.023 1.00 0.00 C ATOM 179 OD1 ASP A 14 0.156 2.339 -7.182 1.00 0.00 O ATOM 180 OD2 ASP A 14 1.529 1.643 -5.673 1.00 0.00 O ATOM 0 H ASP A 14 -1.523 3.913 -6.527 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.202 4.043 -3.677 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.375 1.775 -4.049 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.584 2.047 -5.289 1.00 0.00 H new ATOM 185 N GLN A 15 1.132 4.569 -3.068 1.00 0.00 N ATOM 186 CA GLN A 15 2.491 5.085 -2.723 1.00 0.00 C ATOM 187 C GLN A 15 3.147 4.199 -1.654 1.00 0.00 C ATOM 188 O GLN A 15 3.881 4.674 -0.807 1.00 0.00 O ATOM 189 CB GLN A 15 2.246 6.499 -2.186 1.00 0.00 C ATOM 190 CG GLN A 15 3.196 7.485 -2.870 1.00 0.00 C ATOM 191 CD GLN A 15 4.582 7.389 -2.228 1.00 0.00 C ATOM 192 OE1 GLN A 15 5.427 6.648 -2.689 1.00 0.00 O ATOM 193 NE2 GLN A 15 4.854 8.111 -1.174 1.00 0.00 N ATOM 0 H GLN A 15 0.526 4.383 -2.269 1.00 0.00 H new ATOM 0 HA GLN A 15 3.165 5.084 -3.579 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.212 6.792 -2.366 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.400 6.520 -1.107 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.261 7.264 -3.935 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.811 8.501 -2.778 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.146 8.734 -0.786 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.775 8.052 -0.739 1.00 0.00 H new ATOM 202 N CYS A 16 2.891 2.912 -1.691 1.00 0.00 N ATOM 203 CA CYS A 16 3.502 1.991 -0.682 1.00 0.00 C ATOM 204 C CYS A 16 4.923 1.601 -1.108 1.00 0.00 C ATOM 205 O CYS A 16 5.349 1.884 -2.215 1.00 0.00 O ATOM 206 CB CYS A 16 2.594 0.757 -0.653 1.00 0.00 C ATOM 207 SG CYS A 16 0.903 1.244 -0.220 1.00 0.00 S ATOM 0 H CYS A 16 2.285 2.461 -2.377 1.00 0.00 H new ATOM 0 HA CYS A 16 3.580 2.458 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.602 0.266 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.970 0.035 0.072 1.00 0.00 H new ATOM 212 N CYS A 17 5.661 0.954 -0.239 1.00 0.00 N ATOM 213 CA CYS A 17 7.056 0.546 -0.591 1.00 0.00 C ATOM 214 C CYS A 17 7.044 -0.780 -1.361 1.00 0.00 C ATOM 215 O CYS A 17 6.455 -1.754 -0.930 1.00 0.00 O ATOM 216 CB CYS A 17 7.784 0.390 0.747 1.00 0.00 C ATOM 217 SG CYS A 17 9.386 1.230 0.661 1.00 0.00 S ATOM 0 H CYS A 17 5.357 0.691 0.699 1.00 0.00 H new ATOM 0 HA CYS A 17 7.547 1.278 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.183 0.812 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.926 -0.666 0.975 1.00 0.00 H new ATOM 222 N LYS A 18 7.693 -0.816 -2.498 1.00 0.00 N ATOM 223 CA LYS A 18 7.730 -2.073 -3.314 1.00 0.00 C ATOM 224 C LYS A 18 8.641 -3.123 -2.660 1.00 0.00 C ATOM 225 O LYS A 18 8.430 -4.311 -2.812 1.00 0.00 O ATOM 226 CB LYS A 18 8.294 -1.653 -4.675 1.00 0.00 C ATOM 227 CG LYS A 18 7.281 -1.977 -5.777 1.00 0.00 C ATOM 228 CD LYS A 18 7.972 -2.760 -6.897 1.00 0.00 C ATOM 229 CE LYS A 18 8.614 -1.782 -7.889 1.00 0.00 C ATOM 230 NZ LYS A 18 7.905 -2.011 -9.182 1.00 0.00 N ATOM 0 H LYS A 18 8.201 -0.028 -2.899 1.00 0.00 H new ATOM 0 HA LYS A 18 6.742 -2.526 -3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.515 -0.586 -4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.233 -2.173 -4.866 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.457 -2.560 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.853 -1.056 -6.174 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.732 -3.420 -6.478 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.249 -3.393 -7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.499 -0.751 -7.555 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.683 -1.968 -7.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.293 -1.375 -9.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.037 -2.998 -9.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.890 -1.819 -9.060 1.00 0.00 H new ATOM 244 N SER A 19 9.652 -2.693 -1.938 1.00 0.00 N ATOM 245 CA SER A 19 10.580 -3.665 -1.275 1.00 0.00 C ATOM 246 C SER A 19 9.806 -4.591 -0.326 1.00 0.00 C ATOM 247 O SER A 19 10.101 -5.767 -0.223 1.00 0.00 O ATOM 248 CB SER A 19 11.574 -2.802 -0.495 1.00 0.00 C ATOM 249 OG SER A 19 12.647 -3.617 -0.039 1.00 0.00 O ATOM 0 H SER A 19 9.873 -1.710 -1.780 1.00 0.00 H new ATOM 0 HA SER A 19 11.080 -4.309 -1.999 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.954 -2.001 -1.129 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.076 -2.329 0.351 1.00 0.00 H new ATOM 0 HG SER A 19 13.286 -3.067 0.460 1.00 0.00 H new ATOM 255 N SER A 20 8.817 -4.071 0.360 1.00 0.00 N ATOM 256 CA SER A 20 8.020 -4.924 1.297 1.00 0.00 C ATOM 257 C SER A 20 6.739 -5.440 0.617 1.00 0.00 C ATOM 258 O SER A 20 5.812 -5.862 1.283 1.00 0.00 O ATOM 259 CB SER A 20 7.673 -4.005 2.470 1.00 0.00 C ATOM 260 OG SER A 20 7.222 -4.792 3.567 1.00 0.00 O ATOM 0 H SER A 20 8.527 -3.094 0.312 1.00 0.00 H new ATOM 0 HA SER A 20 8.576 -5.806 1.615 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.547 -3.422 2.761 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.900 -3.295 2.175 1.00 0.00 H new ATOM 0 HG SER A 20 6.499 -5.383 3.270 1.00 0.00 H new ATOM 266 N ASN A 21 6.685 -5.417 -0.700 1.00 0.00 N ATOM 267 CA ASN A 21 5.471 -5.909 -1.433 1.00 0.00 C ATOM 268 C ASN A 21 4.197 -5.288 -0.840 1.00 0.00 C ATOM 269 O ASN A 21 3.392 -5.966 -0.226 1.00 0.00 O ATOM 270 CB ASN A 21 5.475 -7.432 -1.251 1.00 0.00 C ATOM 271 CG ASN A 21 6.747 -8.023 -1.864 1.00 0.00 C ATOM 272 OD1 ASN A 21 6.834 -8.195 -3.066 1.00 0.00 O ATOM 273 ND2 ASN A 21 7.746 -8.342 -1.085 1.00 0.00 N ATOM 0 H ASN A 21 7.436 -5.076 -1.300 1.00 0.00 H new ATOM 0 HA ASN A 21 5.490 -5.632 -2.487 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.421 -7.681 -0.191 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.595 -7.867 -1.726 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.599 -8.735 -1.484 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.674 -8.198 -0.078 1.00 0.00 H new ATOM 280 N LEU A 22 4.018 -4.001 -1.009 1.00 0.00 N ATOM 281 CA LEU A 22 2.807 -3.329 -0.445 1.00 0.00 C ATOM 282 C LEU A 22 1.976 -2.678 -1.558 1.00 0.00 C ATOM 283 O LEU A 22 2.505 -2.041 -2.450 1.00 0.00 O ATOM 284 CB LEU A 22 3.354 -2.262 0.507 1.00 0.00 C ATOM 285 CG LEU A 22 4.068 -2.928 1.688 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.817 -1.865 2.495 1.00 0.00 C ATOM 287 CD2 LEU A 22 3.037 -3.618 2.588 1.00 0.00 C ATOM 0 H LEU A 22 4.658 -3.387 -1.513 1.00 0.00 H new ATOM 0 HA LEU A 22 2.149 -4.036 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.046 -1.609 -0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.539 -1.635 0.871 1.00 0.00 H new ATOM 0 HG LEU A 22 4.775 -3.668 1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.325 -2.337 3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.551 -1.374 1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.109 -1.126 2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.546 -4.091 3.428 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.329 -2.879 2.963 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.502 -4.375 2.014 1.00 0.00 H new ATOM 299 N VAL A 23 0.675 -2.831 -1.502 1.00 0.00 N ATOM 300 CA VAL A 23 -0.213 -2.221 -2.542 1.00 0.00 C ATOM 301 C VAL A 23 -1.374 -1.480 -1.866 1.00 0.00 C ATOM 302 O VAL A 23 -1.914 -1.934 -0.874 1.00 0.00 O ATOM 303 CB VAL A 23 -0.738 -3.393 -3.387 1.00 0.00 C ATOM 304 CG1 VAL A 23 0.416 -4.019 -4.176 1.00 0.00 C ATOM 305 CG2 VAL A 23 -1.371 -4.459 -2.480 1.00 0.00 C ATOM 0 H VAL A 23 0.187 -3.356 -0.776 1.00 0.00 H new ATOM 0 HA VAL A 23 0.319 -1.497 -3.159 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.493 -3.017 -4.078 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.040 -4.849 -4.774 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.856 -3.269 -4.833 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.174 -4.385 -3.483 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.739 -5.284 -3.090 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.623 -4.831 -1.780 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.200 -4.019 -1.926 1.00 0.00 H new ATOM 315 N CYS A 24 -1.761 -0.343 -2.389 1.00 0.00 N ATOM 316 CA CYS A 24 -2.886 0.422 -1.764 1.00 0.00 C ATOM 317 C CYS A 24 -4.223 -0.286 -2.019 1.00 0.00 C ATOM 318 O CYS A 24 -4.498 -0.738 -3.115 1.00 0.00 O ATOM 319 CB CYS A 24 -2.867 1.800 -2.433 1.00 0.00 C ATOM 320 SG CYS A 24 -3.600 3.020 -1.314 1.00 0.00 S ATOM 0 H CYS A 24 -1.350 0.087 -3.217 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.772 0.499 -0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.844 2.084 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.423 1.769 -3.370 1.00 0.00 H new ATOM 325 N SER A 25 -5.050 -0.386 -1.008 1.00 0.00 N ATOM 326 CA SER A 25 -6.371 -1.065 -1.176 1.00 0.00 C ATOM 327 C SER A 25 -7.484 -0.029 -1.382 1.00 0.00 C ATOM 328 O SER A 25 -7.362 1.113 -0.983 1.00 0.00 O ATOM 329 CB SER A 25 -6.590 -1.833 0.129 1.00 0.00 C ATOM 330 OG SER A 25 -7.070 -3.138 -0.168 1.00 0.00 O ATOM 0 H SER A 25 -4.866 -0.026 -0.072 1.00 0.00 H new ATOM 0 HA SER A 25 -6.387 -1.722 -2.046 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.657 -1.895 0.689 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.305 -1.305 0.759 1.00 0.00 H new ATOM 0 HG SER A 25 -7.210 -3.633 0.666 1.00 0.00 H new ATOM 336 N ARG A 26 -8.571 -0.426 -1.998 1.00 0.00 N ATOM 337 CA ARG A 26 -9.701 0.528 -2.227 1.00 0.00 C ATOM 338 C ARG A 26 -10.703 0.458 -1.065 1.00 0.00 C ATOM 339 O ARG A 26 -11.342 1.437 -0.731 1.00 0.00 O ATOM 340 CB ARG A 26 -10.355 0.072 -3.533 1.00 0.00 C ATOM 341 CG ARG A 26 -11.360 1.130 -3.992 1.00 0.00 C ATOM 342 CD ARG A 26 -11.985 0.701 -5.322 1.00 0.00 C ATOM 343 NE ARG A 26 -11.784 1.863 -6.234 1.00 0.00 N ATOM 344 CZ ARG A 26 -11.260 1.681 -7.416 1.00 0.00 C ATOM 345 NH1 ARG A 26 -9.963 1.744 -7.573 1.00 0.00 N ATOM 346 NH2 ARG A 26 -12.035 1.434 -8.441 1.00 0.00 N ATOM 0 H ARG A 26 -8.725 -1.370 -2.352 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.359 1.561 -2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.595 -0.081 -4.299 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.857 -0.884 -3.387 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.137 1.259 -3.238 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.863 2.093 -4.106 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.504 -0.196 -5.713 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -13.044 0.470 -5.204 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.056 2.800 -5.935 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.361 1.935 -6.772 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.554 1.602 -8.496 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.046 1.384 -8.316 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.628 1.291 -9.365 1.00 0.00 H new ATOM 360 N LYS A 27 -10.839 -0.690 -0.446 1.00 0.00 N ATOM 361 CA LYS A 27 -11.794 -0.822 0.701 1.00 0.00 C ATOM 362 C LYS A 27 -11.132 -0.365 2.011 1.00 0.00 C ATOM 363 O LYS A 27 -11.804 0.035 2.943 1.00 0.00 O ATOM 364 CB LYS A 27 -12.161 -2.313 0.771 1.00 0.00 C ATOM 365 CG LYS A 27 -10.895 -3.170 0.924 1.00 0.00 C ATOM 366 CD LYS A 27 -11.089 -4.183 2.055 1.00 0.00 C ATOM 367 CE LYS A 27 -11.016 -5.606 1.490 1.00 0.00 C ATOM 368 NZ LYS A 27 -10.652 -6.466 2.652 1.00 0.00 N ATOM 0 H LYS A 27 -10.331 -1.541 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.677 -0.199 0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -12.831 -2.490 1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.698 -2.605 -0.132 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.682 -3.690 -0.010 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.037 -2.533 1.137 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.322 -4.044 2.817 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.052 -4.022 2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.970 -5.909 1.059 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.271 -5.678 0.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.583 -7.457 2.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.736 -6.159 3.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.382 -6.383 3.388 1.00 0.00 H new ATOM 382 N HIS A 28 -9.823 -0.419 2.087 1.00 0.00 N ATOM 383 CA HIS A 28 -9.118 0.013 3.333 1.00 0.00 C ATOM 384 C HIS A 28 -8.306 1.298 3.084 1.00 0.00 C ATOM 385 O HIS A 28 -7.899 1.962 4.019 1.00 0.00 O ATOM 386 CB HIS A 28 -8.185 -1.149 3.690 1.00 0.00 C ATOM 387 CG HIS A 28 -8.964 -2.248 4.367 1.00 0.00 C ATOM 388 ND1 HIS A 28 -8.391 -3.468 4.692 1.00 0.00 N ATOM 389 CD2 HIS A 28 -10.270 -2.327 4.785 1.00 0.00 C ATOM 390 CE1 HIS A 28 -9.341 -4.220 5.279 1.00 0.00 C ATOM 391 NE2 HIS A 28 -10.505 -3.572 5.361 1.00 0.00 N ATOM 0 H HIS A 28 -9.213 -0.745 1.337 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.819 0.238 4.137 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.708 -1.533 2.788 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.389 -0.798 4.347 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -11.004 -1.541 4.682 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -9.181 -5.225 5.640 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -11.379 -3.915 5.760 1.00 0.00 H new ATOM 399 N ARG A 29 -8.066 1.650 1.835 1.00 0.00 N ATOM 400 CA ARG A 29 -7.277 2.888 1.518 1.00 0.00 C ATOM 401 C ARG A 29 -5.919 2.867 2.239 1.00 0.00 C ATOM 402 O ARG A 29 -5.478 3.865 2.779 1.00 0.00 O ATOM 403 CB ARG A 29 -8.140 4.061 2.008 1.00 0.00 C ATOM 404 CG ARG A 29 -8.942 4.638 0.838 1.00 0.00 C ATOM 405 CD ARG A 29 -10.218 3.815 0.628 1.00 0.00 C ATOM 406 NE ARG A 29 -11.107 4.168 1.773 1.00 0.00 N ATOM 407 CZ ARG A 29 -11.672 3.223 2.476 1.00 0.00 C ATOM 408 NH1 ARG A 29 -12.746 2.627 2.025 1.00 0.00 N ATOM 409 NH2 ARG A 29 -11.165 2.873 3.630 1.00 0.00 N ATOM 0 H ARG A 29 -8.386 1.128 1.019 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.060 2.967 0.453 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.816 3.724 2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.506 4.834 2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.198 5.678 1.039 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.338 4.628 -0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.689 4.056 -0.325 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.000 2.747 0.614 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.274 5.147 2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.141 2.900 1.125 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.188 1.889 2.573 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.328 3.338 3.981 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.607 2.135 4.178 1.00 0.00 H new ATOM 423 N TRP A 30 -5.253 1.737 2.247 1.00 0.00 N ATOM 424 CA TRP A 30 -3.924 1.652 2.928 1.00 0.00 C ATOM 425 C TRP A 30 -3.024 0.606 2.248 1.00 0.00 C ATOM 426 O TRP A 30 -3.443 -0.094 1.345 1.00 0.00 O ATOM 427 CB TRP A 30 -4.233 1.275 4.391 1.00 0.00 C ATOM 428 CG TRP A 30 -4.612 -0.177 4.532 1.00 0.00 C ATOM 429 CD1 TRP A 30 -5.084 -0.979 3.545 1.00 0.00 C ATOM 430 CD2 TRP A 30 -4.562 -1.004 5.732 1.00 0.00 C ATOM 431 NE1 TRP A 30 -5.315 -2.238 4.062 1.00 0.00 N ATOM 432 CE2 TRP A 30 -5.011 -2.304 5.405 1.00 0.00 C ATOM 433 CE3 TRP A 30 -4.173 -0.752 7.060 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -5.070 -3.319 6.360 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -4.231 -1.771 8.024 1.00 0.00 C ATOM 436 CH2 TRP A 30 -4.679 -3.052 7.674 1.00 0.00 C ATOM 0 H TRP A 30 -5.572 0.872 1.812 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.377 2.593 2.872 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.361 1.484 5.011 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.045 1.899 4.762 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.252 -0.681 2.521 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.668 -3.024 3.516 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.827 0.232 7.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.416 -4.305 6.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.929 -1.567 9.041 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.722 -3.832 8.420 1.00 0.00 H new ATOM 447 N CYS A 31 -1.787 0.504 2.670 1.00 0.00 N ATOM 448 CA CYS A 31 -0.857 -0.487 2.044 1.00 0.00 C ATOM 449 C CYS A 31 -1.176 -1.904 2.533 1.00 0.00 C ATOM 450 O CYS A 31 -1.352 -2.140 3.714 1.00 0.00 O ATOM 451 CB CYS A 31 0.548 -0.072 2.488 1.00 0.00 C ATOM 452 SG CYS A 31 0.959 1.544 1.778 1.00 0.00 S ATOM 0 H CYS A 31 -1.382 1.064 3.420 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.950 -0.496 0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.597 -0.025 3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.276 -0.817 2.167 1.00 0.00 H new ATOM 457 N LYS A 32 -1.249 -2.845 1.627 1.00 0.00 N ATOM 458 CA LYS A 32 -1.553 -4.254 2.017 1.00 0.00 C ATOM 459 C LYS A 32 -0.410 -5.176 1.583 1.00 0.00 C ATOM 460 O LYS A 32 0.208 -4.969 0.556 1.00 0.00 O ATOM 461 CB LYS A 32 -2.841 -4.607 1.266 1.00 0.00 C ATOM 462 CG LYS A 32 -4.037 -4.514 2.218 1.00 0.00 C ATOM 463 CD LYS A 32 -4.533 -5.922 2.561 1.00 0.00 C ATOM 464 CE LYS A 32 -5.579 -5.840 3.677 1.00 0.00 C ATOM 465 NZ LYS A 32 -5.837 -7.253 4.077 1.00 0.00 N ATOM 0 H LYS A 32 -1.110 -2.696 0.627 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.667 -4.370 3.095 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.980 -3.928 0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.769 -5.614 0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.750 -3.987 3.128 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.839 -3.938 1.756 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.965 -6.392 1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.697 -6.546 2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.211 -5.254 4.519 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.491 -5.357 3.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.545 -7.274 4.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.193 -7.786 3.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.953 -7.685 4.413 1.00 0.00 H new ATOM 479 N TYR A 33 -0.128 -6.194 2.355 1.00 0.00 N ATOM 480 CA TYR A 33 0.974 -7.133 1.986 1.00 0.00 C ATOM 481 C TYR A 33 0.445 -8.225 1.050 1.00 0.00 C ATOM 482 O TYR A 33 -0.381 -9.034 1.432 1.00 0.00 O ATOM 483 CB TYR A 33 1.445 -7.740 3.312 1.00 0.00 C ATOM 484 CG TYR A 33 2.955 -7.809 3.332 1.00 0.00 C ATOM 485 CD1 TYR A 33 3.629 -8.697 2.484 1.00 0.00 C ATOM 486 CD2 TYR A 33 3.679 -6.986 4.202 1.00 0.00 C ATOM 487 CE1 TYR A 33 5.028 -8.760 2.506 1.00 0.00 C ATOM 488 CE2 TYR A 33 5.077 -7.050 4.223 1.00 0.00 C ATOM 489 CZ TYR A 33 5.752 -7.938 3.377 1.00 0.00 C ATOM 490 OH TYR A 33 7.130 -8.001 3.400 1.00 0.00 O ATOM 0 H TYR A 33 -0.613 -6.416 3.225 1.00 0.00 H new ATOM 0 HA TYR A 33 1.786 -6.630 1.461 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.088 -7.137 4.147 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.024 -8.738 3.436 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.070 -9.333 1.813 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.159 -6.302 4.857 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.548 -9.443 1.851 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.636 -6.413 4.893 1.00 0.00 H new ATOM 0 HH TYR A 33 7.498 -7.094 3.453 1.00 0.00 H new