USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 ASN : amide:sc= -0.267 K(o=0.65,f=-4.2!) USER MOD Set 1.2: A 30 SER OG : rot -94:sc= 0.922 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -5.1! C(o=-5.1!,f=-5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -2.02! C(o=-2!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -13.452 -2.647 -3.132 1.00 0.00 N ATOM 37 CA PHE A 4 -12.846 -1.837 -2.031 1.00 0.00 C ATOM 38 C PHE A 4 -11.327 -2.063 -1.992 1.00 0.00 C ATOM 39 O PHE A 4 -10.788 -2.860 -2.739 1.00 0.00 O ATOM 40 CB PHE A 4 -13.495 -2.357 -0.742 1.00 0.00 C ATOM 41 CG PHE A 4 -13.646 -1.219 0.244 1.00 0.00 C ATOM 42 CD1 PHE A 4 -14.643 -0.251 0.053 1.00 0.00 C ATOM 43 CD2 PHE A 4 -12.793 -1.132 1.354 1.00 0.00 C ATOM 44 CE1 PHE A 4 -14.781 0.801 0.971 1.00 0.00 C ATOM 45 CE2 PHE A 4 -12.935 -0.081 2.269 1.00 0.00 C ATOM 46 CZ PHE A 4 -13.930 0.884 2.079 1.00 0.00 C ATOM 0 HA PHE A 4 -13.013 -0.768 -2.165 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -14.470 -2.792 -0.963 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.884 -3.149 -0.309 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.303 -0.315 -0.799 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.025 -1.877 1.503 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.546 1.549 0.822 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -12.276 -0.016 3.122 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.041 1.692 2.787 1.00 0.00 H new ATOM 56 N CYS A 5 -10.632 -1.380 -1.125 1.00 0.00 N ATOM 57 CA CYS A 5 -9.150 -1.575 -1.041 1.00 0.00 C ATOM 58 C CYS A 5 -8.812 -2.566 0.077 1.00 0.00 C ATOM 59 O CYS A 5 -9.622 -2.835 0.945 1.00 0.00 O ATOM 60 CB CYS A 5 -8.549 -0.188 -0.753 1.00 0.00 C ATOM 61 SG CYS A 5 -9.543 0.689 0.487 1.00 0.00 S ATOM 0 H CYS A 5 -11.020 -0.698 -0.473 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.744 -1.988 -1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.524 -0.296 -0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.507 0.395 -1.673 1.00 0.00 H new ATOM 66 N LYS A 6 -7.622 -3.126 0.052 1.00 0.00 N ATOM 67 CA LYS A 6 -7.219 -4.108 1.101 1.00 0.00 C ATOM 68 C LYS A 6 -6.968 -3.382 2.429 1.00 0.00 C ATOM 69 O LYS A 6 -6.755 -2.181 2.464 1.00 0.00 O ATOM 70 CB LYS A 6 -5.932 -4.753 0.574 1.00 0.00 C ATOM 71 CG LYS A 6 -5.827 -6.202 1.064 1.00 0.00 C ATOM 72 CD LYS A 6 -5.775 -7.153 -0.136 1.00 0.00 C ATOM 73 CE LYS A 6 -6.818 -8.259 0.029 1.00 0.00 C ATOM 74 NZ LYS A 6 -6.559 -9.202 -1.096 1.00 0.00 N ATOM 0 H LYS A 6 -6.912 -2.940 -0.657 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.990 -4.855 1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.924 -4.728 -0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.066 -4.183 0.912 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.933 -6.325 1.676 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.682 -6.445 1.695 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.961 -6.600 -1.057 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.780 -7.590 -0.222 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.716 -8.757 0.993 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.830 -7.857 -0.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.236 -9.990 -1.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.670 -8.702 -2.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.590 -9.573 -1.022 1.00 0.00 H new ATOM 88 N ALA A 7 -6.997 -4.107 3.515 1.00 0.00 N ATOM 89 CA ALA A 7 -6.779 -3.482 4.862 1.00 0.00 C ATOM 90 C ALA A 7 -5.333 -3.662 5.337 1.00 0.00 C ATOM 91 O ALA A 7 -4.528 -4.292 4.682 1.00 0.00 O ATOM 92 CB ALA A 7 -7.744 -4.211 5.804 1.00 0.00 C ATOM 0 H ALA A 7 -7.163 -5.113 3.532 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.959 -2.407 4.833 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.643 -3.808 6.812 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.768 -4.069 5.457 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.509 -5.275 5.814 1.00 0.00 H new ATOM 98 N ASP A 8 -5.017 -3.101 6.479 1.00 0.00 N ATOM 99 CA ASP A 8 -3.625 -3.209 7.039 1.00 0.00 C ATOM 100 C ASP A 8 -3.301 -4.662 7.401 1.00 0.00 C ATOM 101 O ASP A 8 -4.138 -5.540 7.286 1.00 0.00 O ATOM 102 CB ASP A 8 -3.611 -2.336 8.307 1.00 0.00 C ATOM 103 CG ASP A 8 -4.327 -1.012 8.051 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.688 -0.097 7.572 1.00 0.00 O ATOM 105 OD2 ASP A 8 -5.511 -0.942 8.331 1.00 0.00 O ATOM 0 H ASP A 8 -5.667 -2.567 7.055 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.881 -2.882 6.313 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.096 -2.866 9.126 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.582 -2.147 8.614 1.00 0.00 H new ATOM 110 N GLU A 9 -2.085 -4.915 7.830 1.00 0.00 N ATOM 111 CA GLU A 9 -1.650 -6.301 8.210 1.00 0.00 C ATOM 112 C GLU A 9 -1.536 -7.189 6.963 1.00 0.00 C ATOM 113 O GLU A 9 -0.495 -7.740 6.686 1.00 0.00 O ATOM 114 CB GLU A 9 -2.719 -6.833 9.190 1.00 0.00 C ATOM 115 CG GLU A 9 -2.053 -7.703 10.265 1.00 0.00 C ATOM 116 CD GLU A 9 -1.819 -6.870 11.523 1.00 0.00 C ATOM 117 OE1 GLU A 9 -0.882 -6.088 11.530 1.00 0.00 O ATOM 118 OE2 GLU A 9 -2.575 -7.031 12.466 1.00 0.00 O ATOM 0 H GLU A 9 -1.361 -4.204 7.935 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.665 -6.301 8.678 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.244 -6.000 9.657 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.464 -7.415 8.648 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.685 -8.561 10.496 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.106 -8.095 9.895 1.00 0.00 H new ATOM 125 N LYS A 10 -2.587 -7.306 6.197 1.00 0.00 N ATOM 126 CA LYS A 10 -2.538 -8.154 4.950 1.00 0.00 C ATOM 127 C LYS A 10 -1.862 -7.365 3.827 1.00 0.00 C ATOM 128 O LYS A 10 -2.428 -6.424 3.306 1.00 0.00 O ATOM 129 CB LYS A 10 -3.994 -8.520 4.580 1.00 0.00 C ATOM 130 CG LYS A 10 -4.960 -7.357 4.849 1.00 0.00 C ATOM 131 CD LYS A 10 -5.708 -7.583 6.168 1.00 0.00 C ATOM 132 CE LYS A 10 -6.843 -8.597 5.960 1.00 0.00 C ATOM 133 NZ LYS A 10 -7.477 -8.760 7.301 1.00 0.00 N ATOM 0 H LYS A 10 -3.484 -6.853 6.374 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.961 -9.065 5.109 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.043 -8.797 3.527 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.307 -9.392 5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.407 -6.418 4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.673 -7.270 4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.018 -7.948 6.929 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.114 -6.639 6.532 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.563 -8.236 5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.458 -9.547 5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.261 -9.440 7.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.771 -9.112 7.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.841 -7.842 7.627 1.00 0.00 H new ATOM 162 N CYS A 12 0.385 -6.879 0.084 1.00 0.00 N ATOM 163 CA CYS A 12 0.000 -7.154 -1.334 1.00 0.00 C ATOM 164 C CYS A 12 1.255 -7.152 -2.227 1.00 0.00 C ATOM 165 O CYS A 12 2.369 -7.081 -1.739 1.00 0.00 O ATOM 166 CB CYS A 12 -0.966 -6.021 -1.719 1.00 0.00 C ATOM 167 SG CYS A 12 -0.042 -4.585 -2.328 1.00 0.00 S ATOM 0 HA CYS A 12 -0.470 -8.129 -1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.658 -6.369 -2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.566 -5.736 -0.855 1.00 0.00 H new ATOM 172 N GLU A 13 1.080 -7.226 -3.531 1.00 0.00 N ATOM 173 CA GLU A 13 2.259 -7.227 -4.460 1.00 0.00 C ATOM 174 C GLU A 13 2.668 -5.783 -4.802 1.00 0.00 C ATOM 175 O GLU A 13 3.833 -5.452 -4.823 1.00 0.00 O ATOM 176 CB GLU A 13 1.786 -7.966 -5.720 1.00 0.00 C ATOM 177 CG GLU A 13 1.259 -9.362 -5.349 1.00 0.00 C ATOM 178 CD GLU A 13 2.395 -10.379 -5.442 1.00 0.00 C ATOM 179 OE1 GLU A 13 2.856 -10.627 -6.542 1.00 0.00 O ATOM 180 OE2 GLU A 13 2.782 -10.899 -4.412 1.00 0.00 O ATOM 0 H GLU A 13 0.171 -7.286 -3.990 1.00 0.00 H new ATOM 0 HA GLU A 13 3.130 -7.708 -4.014 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.002 -7.393 -6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.609 -8.056 -6.428 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.849 -9.351 -4.339 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.448 -9.646 -6.019 1.00 0.00 H new ATOM 187 N TYR A 14 1.717 -4.926 -5.068 1.00 0.00 N ATOM 188 CA TYR A 14 2.062 -3.507 -5.401 1.00 0.00 C ATOM 189 C TYR A 14 1.911 -2.626 -4.151 1.00 0.00 C ATOM 190 O TYR A 14 2.200 -3.046 -3.051 1.00 0.00 O ATOM 191 CB TYR A 14 1.055 -3.074 -6.475 1.00 0.00 C ATOM 192 CG TYR A 14 0.972 -4.092 -7.596 1.00 0.00 C ATOM 193 CD1 TYR A 14 2.127 -4.733 -8.068 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.272 -4.383 -8.162 1.00 0.00 C ATOM 195 CE1 TYR A 14 2.032 -5.662 -9.118 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.367 -5.311 -9.208 1.00 0.00 C ATOM 197 CZ TYR A 14 0.784 -5.952 -9.684 1.00 0.00 C ATOM 198 OH TYR A 14 0.689 -6.864 -10.713 1.00 0.00 O ATOM 0 H TYR A 14 0.720 -5.143 -5.070 1.00 0.00 H new ATOM 0 HA TYR A 14 3.090 -3.411 -5.752 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.071 -2.946 -6.023 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.347 -2.106 -6.881 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.087 -4.513 -7.625 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.161 -3.893 -7.793 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.920 -6.152 -9.488 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.328 -5.532 -9.647 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.247 -6.949 -10.989 1.00 0.00 H new ATOM 208 N HIS A 15 1.457 -1.404 -4.310 1.00 0.00 N ATOM 209 CA HIS A 15 1.290 -0.515 -3.124 1.00 0.00 C ATOM 210 C HIS A 15 -0.136 0.072 -3.063 1.00 0.00 C ATOM 211 O HIS A 15 -0.535 0.612 -2.049 1.00 0.00 O ATOM 212 CB HIS A 15 2.319 0.609 -3.318 1.00 0.00 C ATOM 213 CG HIS A 15 3.306 0.644 -2.173 1.00 0.00 C ATOM 214 ND1 HIS A 15 3.076 0.020 -0.956 1.00 0.00 N ATOM 215 CD2 HIS A 15 4.536 1.249 -2.051 1.00 0.00 C ATOM 216 CE1 HIS A 15 4.137 0.262 -0.166 1.00 0.00 C ATOM 217 NE2 HIS A 15 5.056 1.004 -0.786 1.00 0.00 N ATOM 0 H HIS A 15 1.198 -0.990 -5.205 1.00 0.00 H new ATOM 0 HA HIS A 15 1.440 -1.060 -2.192 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.852 0.461 -4.257 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.806 1.568 -3.390 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.024 1.827 -2.822 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.233 -0.100 0.847 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.949 1.323 -0.411 1.00 0.00 H new ATOM 225 N ALA A 16 -0.904 -0.016 -4.132 1.00 0.00 N ATOM 226 CA ALA A 16 -2.289 0.563 -4.114 1.00 0.00 C ATOM 227 C ALA A 16 -3.359 -0.492 -3.793 1.00 0.00 C ATOM 228 O ALA A 16 -4.532 -0.180 -3.734 1.00 0.00 O ATOM 229 CB ALA A 16 -2.504 1.119 -5.522 1.00 0.00 C ATOM 0 H ALA A 16 -0.632 -0.461 -5.009 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.381 1.323 -3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.498 1.561 -5.591 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.753 1.880 -5.731 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.415 0.312 -6.249 1.00 0.00 H new ATOM 235 N ASP A 17 -2.982 -1.730 -3.575 1.00 0.00 N ATOM 236 CA ASP A 17 -4.010 -2.771 -3.246 1.00 0.00 C ATOM 237 C ASP A 17 -4.688 -2.404 -1.918 1.00 0.00 C ATOM 238 O ASP A 17 -5.892 -2.495 -1.773 1.00 0.00 O ATOM 239 CB ASP A 17 -3.223 -4.081 -3.132 1.00 0.00 C ATOM 240 CG ASP A 17 -4.071 -5.156 -2.467 1.00 0.00 C ATOM 241 OD1 ASP A 17 -4.979 -5.660 -3.106 1.00 0.00 O ATOM 242 OD2 ASP A 17 -3.779 -5.473 -1.335 1.00 0.00 O ATOM 0 H ASP A 17 -2.018 -2.063 -3.610 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.798 -2.853 -3.995 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.914 -4.414 -4.123 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.314 -3.917 -2.553 1.00 0.00 H new ATOM 247 N CYS A 18 -3.916 -1.953 -0.965 1.00 0.00 N ATOM 248 CA CYS A 18 -4.494 -1.534 0.355 1.00 0.00 C ATOM 249 C CYS A 18 -5.034 -0.110 0.273 1.00 0.00 C ATOM 250 O CYS A 18 -4.645 0.653 -0.579 1.00 0.00 O ATOM 251 CB CYS A 18 -3.336 -1.540 1.342 1.00 0.00 C ATOM 252 SG CYS A 18 -3.234 -3.121 2.199 1.00 0.00 S ATOM 0 H CYS A 18 -2.904 -1.855 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.306 -2.201 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.402 -1.346 0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.466 -0.736 2.067 1.00 0.00 H new ATOM 257 N CYS A 19 -5.883 0.275 1.188 1.00 0.00 N ATOM 258 CA CYS A 19 -6.404 1.684 1.180 1.00 0.00 C ATOM 259 C CYS A 19 -5.249 2.687 1.385 1.00 0.00 C ATOM 260 O CYS A 19 -5.434 3.879 1.267 1.00 0.00 O ATOM 261 CB CYS A 19 -7.397 1.761 2.351 1.00 0.00 C ATOM 262 SG CYS A 19 -8.576 0.388 2.237 1.00 0.00 S ATOM 0 H CYS A 19 -6.240 -0.317 1.938 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.878 1.935 0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.861 1.716 3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.928 2.713 2.329 1.00 0.00 H new ATOM 267 N ASN A 20 -4.055 2.209 1.687 1.00 0.00 N ATOM 268 CA ASN A 20 -2.890 3.125 1.897 1.00 0.00 C ATOM 269 C ASN A 20 -1.609 2.505 1.317 1.00 0.00 C ATOM 270 O ASN A 20 -1.145 2.913 0.272 1.00 0.00 O ATOM 271 CB ASN A 20 -2.766 3.310 3.420 1.00 0.00 C ATOM 272 CG ASN A 20 -4.128 3.692 3.994 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.491 4.848 3.998 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.904 2.767 4.480 1.00 0.00 N ATOM 0 H ASN A 20 -3.843 1.217 1.796 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.035 4.081 1.393 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.409 2.390 3.882 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.033 4.085 3.645 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.816 3.016 4.863 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.600 1.793 4.478 1.00 0.00 H new ATOM 281 N CYS A 21 -1.030 1.527 1.978 1.00 0.00 N ATOM 282 CA CYS A 21 0.228 0.901 1.452 1.00 0.00 C ATOM 283 C CYS A 21 0.321 -0.576 1.867 1.00 0.00 C ATOM 284 O CYS A 21 0.285 -0.905 3.040 1.00 0.00 O ATOM 285 CB CYS A 21 1.366 1.702 2.097 1.00 0.00 C ATOM 286 SG CYS A 21 1.624 3.243 1.179 1.00 0.00 S ATOM 0 H CYS A 21 -1.373 1.137 2.856 1.00 0.00 H new ATOM 0 HA CYS A 21 0.266 0.923 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.125 1.923 3.137 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.282 1.112 2.101 1.00 0.00 H new ATOM 291 N CYS A 22 0.452 -1.473 0.917 1.00 0.00 N ATOM 292 CA CYS A 22 0.562 -2.925 1.270 1.00 0.00 C ATOM 293 C CYS A 22 1.924 -3.479 0.843 1.00 0.00 C ATOM 294 O CYS A 22 2.058 -4.042 -0.223 1.00 0.00 O ATOM 295 CB CYS A 22 -0.562 -3.640 0.508 1.00 0.00 C ATOM 296 SG CYS A 22 -0.666 -3.028 -1.193 1.00 0.00 S ATOM 0 H CYS A 22 0.487 -1.264 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 22 0.473 -3.075 2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.379 -4.715 0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.513 -3.480 1.017 1.00 0.00 H new ATOM 301 N LEU A 23 2.934 -3.350 1.668 1.00 0.00 N ATOM 302 CA LEU A 23 4.276 -3.889 1.279 1.00 0.00 C ATOM 303 C LEU A 23 4.295 -5.405 1.473 1.00 0.00 C ATOM 304 O LEU A 23 3.637 -5.920 2.349 1.00 0.00 O ATOM 305 CB LEU A 23 5.283 -3.216 2.213 1.00 0.00 C ATOM 306 CG LEU A 23 5.985 -2.074 1.473 1.00 0.00 C ATOM 307 CD1 LEU A 23 6.613 -1.118 2.486 1.00 0.00 C ATOM 308 CD2 LEU A 23 7.083 -2.649 0.574 1.00 0.00 C ATOM 0 H LEU A 23 2.890 -2.901 2.583 1.00 0.00 H new ATOM 0 HA LEU A 23 4.512 -3.688 0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.774 -2.832 3.097 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.017 -3.944 2.559 1.00 0.00 H new ATOM 0 HG LEU A 23 5.258 -1.536 0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.112 -0.305 1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.835 -0.708 3.130 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.340 -1.657 3.093 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.584 -1.837 0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.808 -3.187 1.184 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.640 -3.333 -0.150 1.00 0.00 H new ATOM 320 N SER A 24 5.028 -6.118 0.655 1.00 0.00 N ATOM 321 CA SER A 24 5.080 -7.616 0.776 1.00 0.00 C ATOM 322 C SER A 24 5.121 -8.060 2.238 1.00 0.00 C ATOM 323 O SER A 24 4.473 -9.018 2.616 1.00 0.00 O ATOM 324 CB SER A 24 6.363 -8.032 0.046 1.00 0.00 C ATOM 325 OG SER A 24 6.484 -9.451 0.064 1.00 0.00 O ATOM 0 H SER A 24 5.597 -5.729 -0.097 1.00 0.00 H new ATOM 0 HA SER A 24 4.192 -8.081 0.348 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.341 -7.672 -0.983 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.230 -7.577 0.525 1.00 0.00 H new ATOM 0 HG SER A 24 7.303 -9.715 -0.404 1.00 0.00 H new ATOM 331 N GLY A 25 5.874 -7.375 3.058 1.00 0.00 N ATOM 332 CA GLY A 25 5.965 -7.753 4.495 1.00 0.00 C ATOM 333 C GLY A 25 4.578 -7.661 5.144 1.00 0.00 C ATOM 334 O GLY A 25 4.110 -8.605 5.740 1.00 0.00 O ATOM 0 H GLY A 25 6.433 -6.565 2.790 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.355 -8.766 4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.663 -7.093 5.011 1.00 0.00 H new ATOM 338 N ILE A 26 3.920 -6.535 5.023 1.00 0.00 N ATOM 339 CA ILE A 26 2.553 -6.377 5.634 1.00 0.00 C ATOM 340 C ILE A 26 1.914 -5.067 5.146 1.00 0.00 C ATOM 341 O ILE A 26 2.602 -4.167 4.685 1.00 0.00 O ATOM 342 CB ILE A 26 2.804 -6.347 7.159 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.298 -7.650 7.785 1.00 0.00 C ATOM 344 CG2 ILE A 26 2.073 -5.168 7.822 1.00 0.00 C ATOM 345 CD1 ILE A 26 3.053 -7.922 9.085 1.00 0.00 C ATOM 0 H ILE A 26 4.267 -5.714 4.527 1.00 0.00 H new ATOM 0 HA ILE A 26 1.868 -7.179 5.359 1.00 0.00 H new ATOM 0 HB ILE A 26 3.876 -6.233 7.321 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.228 -7.579 7.982 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.440 -8.478 7.090 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.269 -5.175 8.894 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.430 -4.231 7.394 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.001 -5.261 7.649 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.691 -8.850 9.529 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.119 -8.012 8.875 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.888 -7.099 9.780 1.00 0.00 H new ATOM 357 N CYS A 27 0.611 -4.946 5.249 1.00 0.00 N ATOM 358 CA CYS A 27 -0.053 -3.684 4.810 1.00 0.00 C ATOM 359 C CYS A 27 -0.023 -2.659 5.947 1.00 0.00 C ATOM 360 O CYS A 27 -0.177 -3.003 7.103 1.00 0.00 O ATOM 361 CB CYS A 27 -1.485 -4.077 4.463 1.00 0.00 C ATOM 362 SG CYS A 27 -2.400 -2.605 3.960 1.00 0.00 S ATOM 0 H CYS A 27 -0.015 -5.663 5.616 1.00 0.00 H new ATOM 0 HA CYS A 27 0.447 -3.226 3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.488 -4.814 3.660 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.966 -4.542 5.324 1.00 0.00 H new ATOM 367 N ALA A 28 0.181 -1.408 5.626 1.00 0.00 N ATOM 368 CA ALA A 28 0.233 -0.358 6.689 1.00 0.00 C ATOM 369 C ALA A 28 -0.671 0.831 6.323 1.00 0.00 C ATOM 370 O ALA A 28 -0.870 1.124 5.156 1.00 0.00 O ATOM 371 CB ALA A 28 1.698 0.083 6.741 1.00 0.00 C ATOM 0 H ALA A 28 0.314 -1.067 4.674 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.118 -0.735 7.650 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.819 0.855 7.500 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.327 -0.772 6.990 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.993 0.480 5.770 1.00 0.00 H new ATOM 392 N SER A 30 -1.907 4.874 6.190 1.00 0.00 N ATOM 393 CA SER A 30 -1.185 6.141 5.829 1.00 0.00 C ATOM 394 C SER A 30 -0.822 6.913 7.106 1.00 0.00 C ATOM 395 O SER A 30 0.228 7.530 7.204 1.00 0.00 O ATOM 396 CB SER A 30 -2.182 6.943 4.976 1.00 0.00 C ATOM 397 OG SER A 30 -3.525 6.652 5.383 1.00 0.00 O ATOM 0 HA SER A 30 -0.256 5.953 5.291 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.985 8.010 5.080 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.052 6.696 3.922 1.00 0.00 H new ATOM 0 HG SER A 30 -3.889 5.936 4.822 1.00 0.00 H new ATOM 403 N THR A 31 -1.679 6.851 8.100 1.00 0.00 N ATOM 404 CA THR A 31 -1.391 7.549 9.381 1.00 0.00 C ATOM 405 C THR A 31 -0.390 6.715 10.185 1.00 0.00 C ATOM 406 O THR A 31 -0.756 6.006 11.099 1.00 0.00 O ATOM 407 CB THR A 31 -2.739 7.634 10.115 1.00 0.00 C ATOM 408 OG1 THR A 31 -3.694 8.296 9.288 1.00 0.00 O ATOM 409 CG2 THR A 31 -2.567 8.419 11.425 1.00 0.00 C ATOM 0 H THR A 31 -2.564 6.345 8.073 1.00 0.00 H new ATOM 0 HA THR A 31 -0.960 8.540 9.235 1.00 0.00 H new ATOM 0 HB THR A 31 -3.089 6.626 10.340 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.553 8.348 9.757 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.524 8.477 11.943 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.841 7.912 12.061 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.213 9.426 11.202 1.00 0.00 H new ATOM 417 N ASN A 32 0.868 6.775 9.833 1.00 0.00 N ATOM 418 CA ASN A 32 1.877 5.962 10.568 1.00 0.00 C ATOM 419 C ASN A 32 2.825 6.860 11.359 1.00 0.00 C ATOM 420 O ASN A 32 2.592 8.049 11.516 1.00 0.00 O ATOM 421 CB ASN A 32 2.632 5.199 9.489 1.00 0.00 C ATOM 422 CG ASN A 32 2.888 3.786 9.998 1.00 0.00 C ATOM 423 OD1 ASN A 32 3.641 3.605 10.935 1.00 0.00 O ATOM 424 ND2 ASN A 32 2.280 2.779 9.425 1.00 0.00 N ATOM 0 H ASN A 32 1.237 7.348 9.074 1.00 0.00 H new ATOM 0 HA ASN A 32 1.412 5.293 11.292 1.00 0.00 H new ATOM 0 HB2 ASN A 32 2.052 5.172 8.566 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.574 5.697 9.259 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.436 1.830 9.764 1.00 0.00 H new ATOM 0 HD22 ASN A 32 1.650 2.943 8.640 1.00 0.00 H new ATOM 431 N TRP A 33 3.892 6.296 11.876 1.00 0.00 N ATOM 432 CA TRP A 33 4.864 7.112 12.672 1.00 0.00 C ATOM 433 C TRP A 33 6.301 6.685 12.344 1.00 0.00 C ATOM 434 O TRP A 33 7.096 7.479 11.878 1.00 0.00 O ATOM 435 CB TRP A 33 4.548 6.869 14.171 1.00 0.00 C ATOM 436 CG TRP A 33 3.979 5.504 14.400 1.00 0.00 C ATOM 437 CD1 TRP A 33 2.745 5.109 14.021 1.00 0.00 C ATOM 438 CD2 TRP A 33 4.586 4.366 15.067 1.00 0.00 C ATOM 439 NE1 TRP A 33 2.567 3.787 14.387 1.00 0.00 N ATOM 440 CE2 TRP A 33 3.665 3.290 15.051 1.00 0.00 C ATOM 441 CE3 TRP A 33 5.836 4.161 15.675 1.00 0.00 C ATOM 442 CZ2 TRP A 33 3.969 2.056 15.628 1.00 0.00 C ATOM 443 CZ3 TRP A 33 6.140 2.922 16.257 1.00 0.00 C ATOM 444 CH2 TRP A 33 5.208 1.876 16.235 1.00 0.00 C ATOM 0 H TRP A 33 4.131 5.309 11.781 1.00 0.00 H new ATOM 0 HA TRP A 33 4.773 8.172 12.433 1.00 0.00 H new ATOM 0 HB2 TRP A 33 5.458 6.988 14.759 1.00 0.00 H new ATOM 0 HB3 TRP A 33 3.842 7.622 14.521 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.016 5.724 13.515 1.00 0.00 H new ATOM 0 HE1 TRP A 33 1.725 3.247 14.189 1.00 0.00 H new ATOM 0 HE3 TRP A 33 6.564 4.959 15.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 3.251 1.250 15.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 7.101 2.773 16.726 1.00 0.00 H new ATOM 0 HH2 TRP A 33 5.452 0.928 16.690 1.00 0.00 H new ATOM 455 N ILE A 34 6.633 5.443 12.594 1.00 0.00 N ATOM 456 CA ILE A 34 8.022 4.964 12.307 1.00 0.00 C ATOM 457 C ILE A 34 8.018 3.742 11.381 1.00 0.00 C ATOM 458 O ILE A 34 9.020 3.414 10.787 1.00 0.00 O ATOM 459 CB ILE A 34 8.618 4.617 13.681 1.00 0.00 C ATOM 460 CG1 ILE A 34 8.524 5.843 14.597 1.00 0.00 C ATOM 461 CG2 ILE A 34 10.094 4.220 13.523 1.00 0.00 C ATOM 462 CD1 ILE A 34 9.032 5.473 15.985 1.00 0.00 C ATOM 0 H ILE A 34 6.004 4.741 12.984 1.00 0.00 H new ATOM 0 HA ILE A 34 8.608 5.722 11.787 1.00 0.00 H new ATOM 0 HB ILE A 34 8.063 3.785 14.114 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.114 6.663 14.188 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.492 6.190 14.655 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.511 3.975 14.500 1.00 0.00 H new ATOM 0 HG22 ILE A 34 10.169 3.352 12.868 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.650 5.051 13.089 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.967 6.342 16.640 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.423 4.666 16.392 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.070 5.146 15.918 1.00 0.00 H new ATOM 474 N LEU A 35 6.913 3.056 11.252 1.00 0.00 N ATOM 475 CA LEU A 35 6.888 1.861 10.359 1.00 0.00 C ATOM 476 C LEU A 35 7.050 2.287 8.895 1.00 0.00 C ATOM 477 O LEU A 35 6.374 3.193 8.432 1.00 0.00 O ATOM 478 CB LEU A 35 5.524 1.203 10.580 1.00 0.00 C ATOM 479 CG LEU A 35 5.524 0.434 11.910 1.00 0.00 C ATOM 480 CD1 LEU A 35 4.158 0.575 12.586 1.00 0.00 C ATOM 481 CD2 LEU A 35 5.803 -1.048 11.653 1.00 0.00 C ATOM 0 H LEU A 35 6.033 3.269 11.722 1.00 0.00 H new ATOM 0 HA LEU A 35 7.703 1.173 10.584 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.742 1.962 10.589 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.300 0.524 9.757 1.00 0.00 H new ATOM 0 HG LEU A 35 6.299 0.845 12.557 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.161 0.029 13.529 1.00 0.00 H new ATOM 0 HD12 LEU A 35 3.954 1.628 12.777 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.385 0.168 11.933 1.00 0.00 H new ATOM 0 HD21 LEU A 35 5.802 -1.588 12.600 1.00 0.00 H new ATOM 0 HD22 LEU A 35 5.030 -1.456 11.001 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.776 -1.157 11.174 1.00 0.00 H new ATOM 493 N PRO A 36 7.950 1.620 8.207 1.00 0.00 N ATOM 494 CA PRO A 36 8.203 1.948 6.780 1.00 0.00 C ATOM 495 C PRO A 36 7.029 1.513 5.889 1.00 0.00 C ATOM 496 O PRO A 36 7.092 0.515 5.198 1.00 0.00 O ATOM 497 CB PRO A 36 9.468 1.165 6.452 1.00 0.00 C ATOM 498 CG PRO A 36 9.493 0.032 7.432 1.00 0.00 C ATOM 499 CD PRO A 36 8.806 0.521 8.680 1.00 0.00 C ATOM 0 HA PRO A 36 8.312 3.018 6.606 1.00 0.00 H new ATOM 0 HB2 PRO A 36 9.449 0.798 5.426 1.00 0.00 H new ATOM 0 HB3 PRO A 36 10.355 1.791 6.550 1.00 0.00 H new ATOM 0 HG2 PRO A 36 8.982 -0.841 7.026 1.00 0.00 H new ATOM 0 HG3 PRO A 36 10.518 -0.270 7.648 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.219 -0.269 9.148 1.00 0.00 H new ATOM 0 HD3 PRO A 36 9.525 0.866 9.423 1.00 0.00 H new ATOM 507 N GLY A 37 5.961 2.263 5.903 1.00 0.00 N ATOM 508 CA GLY A 37 4.784 1.910 5.057 1.00 0.00 C ATOM 509 C GLY A 37 5.100 2.208 3.590 1.00 0.00 C ATOM 510 O GLY A 37 4.888 1.380 2.723 1.00 0.00 O ATOM 0 H GLY A 37 5.852 3.107 6.465 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.538 0.855 5.180 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.911 2.480 5.375 1.00 0.00 H new ATOM 514 N CYS A 38 5.598 3.384 3.302 1.00 0.00 N ATOM 515 CA CYS A 38 5.937 3.747 1.884 1.00 0.00 C ATOM 516 C CYS A 38 6.489 5.174 1.834 1.00 0.00 C ATOM 517 O CYS A 38 5.747 6.136 1.872 1.00 0.00 O ATOM 518 CB CYS A 38 4.629 3.642 1.075 1.00 0.00 C ATOM 519 SG CYS A 38 3.203 4.113 2.097 1.00 0.00 S ATOM 0 H CYS A 38 5.787 4.114 3.989 1.00 0.00 H new ATOM 0 HA CYS A 38 6.698 3.084 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.684 4.288 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.501 2.622 0.711 1.00 0.00 H new