USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 177 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 5 SER OG : rot 49:sc= 0.392 USER MOD Single : A 8 MET CE :methyl 177:sc= -0.702 (180deg=-0.744) USER MOD Single : A 10 ASN : amide:sc= -0.167 K(o=-0.17,f=-2.5!) USER MOD Single : A 14 GLN : amide:sc= -4.77! C(o=-4.8!,f=-13!) USER MOD Single : A 15 ASN : amide:sc= -0.562 X(o=-0.56,f=-0.56) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -60:sc= 0.533 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 5.685 -2.574 7.756 1.00 0.00 N ATOM 28 CA CYS A 2 4.431 -1.927 7.279 1.00 0.00 C ATOM 29 C CYS A 2 4.762 -0.727 6.384 1.00 0.00 C ATOM 30 O CYS A 2 5.893 -0.287 6.318 1.00 0.00 O ATOM 31 CB CYS A 2 3.688 -1.514 8.557 1.00 0.00 C ATOM 32 SG CYS A 2 4.086 0.187 9.051 1.00 0.00 S ATOM 0 HA CYS A 2 3.816 -2.589 6.669 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.613 -1.604 8.397 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.948 -2.197 9.365 1.00 0.00 H new ATOM 37 N LYS A 3 3.791 -0.198 5.690 1.00 0.00 N ATOM 38 CA LYS A 3 4.069 0.964 4.803 1.00 0.00 C ATOM 39 C LYS A 3 3.207 2.156 5.213 1.00 0.00 C ATOM 40 O LYS A 3 2.004 2.043 5.346 1.00 0.00 O ATOM 41 CB LYS A 3 3.680 0.490 3.403 1.00 0.00 C ATOM 42 CG LYS A 3 4.900 -0.111 2.704 1.00 0.00 C ATOM 43 CD LYS A 3 4.438 -1.102 1.635 1.00 0.00 C ATOM 44 CE LYS A 3 4.938 -2.504 1.989 1.00 0.00 C ATOM 45 NZ LYS A 3 6.321 -2.570 1.438 1.00 0.00 N ATOM 0 H LYS A 3 2.823 -0.519 5.699 1.00 0.00 H new ATOM 0 HA LYS A 3 5.109 1.285 4.856 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.884 -0.252 3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.290 1.325 2.821 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.498 0.679 2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.538 -0.615 3.431 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.350 -1.099 1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.820 -0.804 0.658 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.935 -2.664 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.301 -3.273 1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.732 -3.504 1.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.292 -2.421 0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.906 -1.831 1.878 1.00 0.00 H new ATOM 59 N GLN A 4 3.804 3.301 5.402 1.00 0.00 N ATOM 60 CA GLN A 4 3.000 4.490 5.785 1.00 0.00 C ATOM 61 C GLN A 4 1.766 4.555 4.895 1.00 0.00 C ATOM 62 O GLN A 4 1.824 4.231 3.728 1.00 0.00 O ATOM 63 CB GLN A 4 3.910 5.682 5.512 1.00 0.00 C ATOM 64 CG GLN A 4 3.213 6.973 5.945 1.00 0.00 C ATOM 65 CD GLN A 4 4.096 8.173 5.597 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.261 8.205 5.942 1.00 0.00 O ATOM 67 NE2 GLN A 4 3.588 9.167 4.921 1.00 0.00 N ATOM 0 H GLN A 4 4.807 3.462 5.308 1.00 0.00 H new ATOM 0 HA GLN A 4 2.667 4.465 6.823 1.00 0.00 H new ATOM 0 HB2 GLN A 4 4.849 5.566 6.052 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.156 5.728 4.451 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.248 7.062 5.447 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.017 6.951 7.017 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.610 9.140 4.632 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.169 9.971 4.682 1.00 0.00 H new ATOM 76 N SER A 5 0.651 4.962 5.418 1.00 0.00 N ATOM 77 CA SER A 5 -0.558 5.026 4.560 1.00 0.00 C ATOM 78 C SER A 5 -0.363 6.090 3.483 1.00 0.00 C ATOM 79 O SER A 5 -0.585 7.266 3.701 1.00 0.00 O ATOM 80 CB SER A 5 -1.704 5.396 5.497 1.00 0.00 C ATOM 81 OG SER A 5 -1.317 6.507 6.296 1.00 0.00 O ATOM 0 H SER A 5 0.523 5.250 6.388 1.00 0.00 H new ATOM 0 HA SER A 5 -0.759 4.085 4.049 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.596 5.641 4.920 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.958 4.547 6.132 1.00 0.00 H new ATOM 0 HG SER A 5 -0.946 7.209 5.722 1.00 0.00 H new ATOM 87 N GLY A 6 0.058 5.680 2.324 1.00 0.00 N ATOM 88 CA GLY A 6 0.285 6.649 1.219 1.00 0.00 C ATOM 89 C GLY A 6 1.544 6.247 0.447 1.00 0.00 C ATOM 90 O GLY A 6 1.866 6.821 -0.574 1.00 0.00 O ATOM 0 H GLY A 6 0.257 4.707 2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.576 6.665 0.551 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.396 7.656 1.620 1.00 0.00 H new ATOM 94 N GLU A 7 2.258 5.260 0.925 1.00 0.00 N ATOM 95 CA GLU A 7 3.493 4.823 0.210 1.00 0.00 C ATOM 96 C GLU A 7 3.119 4.111 -1.088 1.00 0.00 C ATOM 97 O GLU A 7 1.971 3.822 -1.331 1.00 0.00 O ATOM 98 CB GLU A 7 4.182 3.850 1.166 1.00 0.00 C ATOM 99 CG GLU A 7 4.433 4.542 2.504 1.00 0.00 C ATOM 100 CD GLU A 7 5.887 5.012 2.571 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.225 5.935 1.848 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.639 4.440 3.343 1.00 0.00 O ATOM 0 H GLU A 7 2.040 4.741 1.775 1.00 0.00 H new ATOM 0 HA GLU A 7 4.137 5.662 -0.054 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.561 2.966 1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.125 3.510 0.738 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.760 5.391 2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.223 3.856 3.325 1.00 0.00 H new ATOM 109 N MET A 8 4.074 3.815 -1.921 1.00 0.00 N ATOM 110 CA MET A 8 3.749 3.110 -3.195 1.00 0.00 C ATOM 111 C MET A 8 3.374 1.656 -2.895 1.00 0.00 C ATOM 112 O MET A 8 4.177 0.894 -2.395 1.00 0.00 O ATOM 113 CB MET A 8 5.032 3.176 -4.025 1.00 0.00 C ATOM 114 CG MET A 8 4.811 4.086 -5.235 1.00 0.00 C ATOM 115 SD MET A 8 4.306 3.086 -6.658 1.00 0.00 S ATOM 116 CE MET A 8 3.239 4.320 -7.442 1.00 0.00 C ATOM 0 H MET A 8 5.061 4.028 -1.779 1.00 0.00 H new ATOM 0 HA MET A 8 2.907 3.560 -3.721 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.852 3.556 -3.416 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.316 2.177 -4.355 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.046 4.829 -5.010 1.00 0.00 H new ATOM 0 HG3 MET A 8 5.727 4.630 -5.466 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.856 3.925 -8.383 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.405 4.553 -6.780 1.00 0.00 H new ATOM 0 HE3 MET A 8 3.812 5.226 -7.636 1.00 0.00 H new ATOM 126 N CYS A 9 2.161 1.262 -3.182 1.00 0.00 N ATOM 127 CA CYS A 9 1.758 -0.147 -2.893 1.00 0.00 C ATOM 128 C CYS A 9 1.492 -0.915 -4.178 1.00 0.00 C ATOM 129 O CYS A 9 1.799 -0.474 -5.266 1.00 0.00 O ATOM 130 CB CYS A 9 0.476 -0.041 -2.074 1.00 0.00 C ATOM 131 SG CYS A 9 -0.883 0.503 -3.138 1.00 0.00 S ATOM 0 H CYS A 9 1.438 1.848 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 9 2.546 -0.683 -2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.237 -1.006 -1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.614 0.664 -1.254 1.00 0.00 H new ATOM 136 N ASN A 10 0.912 -2.068 -4.043 1.00 0.00 N ATOM 137 CA ASN A 10 0.602 -2.897 -5.241 1.00 0.00 C ATOM 138 C ASN A 10 -0.912 -3.080 -5.373 1.00 0.00 C ATOM 139 O ASN A 10 -1.595 -2.279 -5.981 1.00 0.00 O ATOM 140 CB ASN A 10 1.290 -4.236 -4.978 1.00 0.00 C ATOM 141 CG ASN A 10 2.737 -4.177 -5.472 1.00 0.00 C ATOM 142 OD1 ASN A 10 3.139 -3.215 -6.098 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.542 -5.172 -5.215 1.00 0.00 N ATOM 0 H ASN A 10 0.636 -2.478 -3.151 1.00 0.00 H new ATOM 0 HA ASN A 10 0.947 -2.439 -6.168 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.268 -4.464 -3.912 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.754 -5.037 -5.487 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.509 -5.143 -5.539 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.204 -5.979 -4.690 1.00 0.00 H new ATOM 150 N LEU A 11 -1.441 -4.125 -4.800 1.00 0.00 N ATOM 151 CA LEU A 11 -2.910 -4.368 -4.880 1.00 0.00 C ATOM 152 C LEU A 11 -3.252 -5.650 -4.123 1.00 0.00 C ATOM 153 O LEU A 11 -4.281 -5.757 -3.485 1.00 0.00 O ATOM 154 CB LEU A 11 -3.214 -4.528 -6.371 1.00 0.00 C ATOM 155 CG LEU A 11 -4.701 -4.272 -6.617 1.00 0.00 C ATOM 156 CD1 LEU A 11 -5.039 -2.830 -6.230 1.00 0.00 C ATOM 157 CD2 LEU A 11 -5.018 -4.488 -8.098 1.00 0.00 C ATOM 0 H LEU A 11 -0.916 -4.826 -4.276 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.493 -3.559 -4.439 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.612 -3.830 -6.953 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.947 -5.532 -6.702 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.293 -4.961 -6.014 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.099 -2.645 -6.405 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.812 -2.674 -5.175 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.447 -2.143 -6.834 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.078 -4.306 -8.274 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.427 -3.799 -8.701 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.775 -5.514 -8.376 1.00 0.00 H new ATOM 169 N LEU A 12 -2.384 -6.621 -4.184 1.00 0.00 N ATOM 170 CA LEU A 12 -2.635 -7.902 -3.467 1.00 0.00 C ATOM 171 C LEU A 12 -1.454 -8.219 -2.544 1.00 0.00 C ATOM 172 O LEU A 12 -1.602 -8.875 -1.532 1.00 0.00 O ATOM 173 CB LEU A 12 -2.764 -8.957 -4.568 1.00 0.00 C ATOM 174 CG LEU A 12 -4.211 -9.011 -5.065 1.00 0.00 C ATOM 175 CD1 LEU A 12 -5.155 -9.221 -3.879 1.00 0.00 C ATOM 176 CD2 LEU A 12 -4.561 -7.695 -5.764 1.00 0.00 C ATOM 0 H LEU A 12 -1.507 -6.582 -4.703 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.527 -7.864 -2.842 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.094 -8.718 -5.394 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.464 -9.933 -4.187 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.320 -9.838 -5.767 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.184 -9.259 -4.236 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.909 -10.158 -3.380 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.045 -8.396 -3.176 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.591 -7.734 -6.118 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.449 -6.869 -5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.892 -7.544 -6.611 1.00 0.00 H new ATOM 188 N ASP A 13 -0.280 -7.750 -2.883 1.00 0.00 N ATOM 189 CA ASP A 13 0.909 -8.018 -2.024 1.00 0.00 C ATOM 190 C ASP A 13 1.288 -6.760 -1.239 1.00 0.00 C ATOM 191 O ASP A 13 2.435 -6.552 -0.896 1.00 0.00 O ATOM 192 CB ASP A 13 2.025 -8.400 -2.997 1.00 0.00 C ATOM 193 CG ASP A 13 1.629 -9.669 -3.752 1.00 0.00 C ATOM 194 OD1 ASP A 13 1.328 -10.655 -3.098 1.00 0.00 O ATOM 195 OD2 ASP A 13 1.635 -9.636 -4.972 1.00 0.00 O ATOM 0 H ASP A 13 -0.095 -7.193 -3.718 1.00 0.00 H new ATOM 0 HA ASP A 13 0.721 -8.804 -1.293 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.204 -7.586 -3.700 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.956 -8.562 -2.454 1.00 0.00 H new ATOM 200 N GLN A 14 0.330 -5.922 -0.942 1.00 0.00 N ATOM 201 CA GLN A 14 0.634 -4.684 -0.169 1.00 0.00 C ATOM 202 C GLN A 14 0.755 -5.013 1.322 1.00 0.00 C ATOM 203 O GLN A 14 0.283 -6.031 1.789 1.00 0.00 O ATOM 204 CB GLN A 14 -0.552 -3.740 -0.451 1.00 0.00 C ATOM 205 CG GLN A 14 -1.013 -3.041 0.841 1.00 0.00 C ATOM 206 CD GLN A 14 -1.844 -4.018 1.676 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.380 -4.529 2.674 1.00 0.00 O ATOM 208 NE2 GLN A 14 -3.063 -4.300 1.305 1.00 0.00 N ATOM 0 H GLN A 14 -0.649 -6.042 -1.202 1.00 0.00 H new ATOM 0 HA GLN A 14 1.580 -4.226 -0.457 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.261 -2.993 -1.190 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.379 -4.306 -0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.149 -2.700 1.412 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.604 -2.158 0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.453 -3.870 0.466 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.626 -4.950 1.854 1.00 0.00 H new ATOM 217 N ASN A 15 1.374 -4.146 2.068 1.00 0.00 N ATOM 218 CA ASN A 15 1.523 -4.379 3.528 1.00 0.00 C ATOM 219 C ASN A 15 1.415 -3.042 4.267 1.00 0.00 C ATOM 220 O ASN A 15 2.243 -2.701 5.090 1.00 0.00 O ATOM 221 CB ASN A 15 2.917 -4.989 3.695 1.00 0.00 C ATOM 222 CG ASN A 15 2.922 -6.405 3.112 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.269 -7.289 3.629 1.00 0.00 O ATOM 224 ND2 ASN A 15 3.637 -6.659 2.050 1.00 0.00 N ATOM 0 H ASN A 15 1.787 -3.278 1.726 1.00 0.00 H new ATOM 0 HA ASN A 15 0.754 -5.035 3.934 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.660 -4.372 3.189 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.191 -5.016 4.750 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.647 -7.599 1.655 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.186 -5.917 1.615 1.00 0.00 H new ATOM 231 N CYS A 16 0.394 -2.279 3.971 1.00 0.00 N ATOM 232 CA CYS A 16 0.227 -0.962 4.649 1.00 0.00 C ATOM 233 C CYS A 16 0.333 -1.144 6.166 1.00 0.00 C ATOM 234 O CYS A 16 0.346 -2.251 6.667 1.00 0.00 O ATOM 235 CB CYS A 16 -1.172 -0.475 4.258 1.00 0.00 C ATOM 236 SG CYS A 16 -1.371 -0.512 2.455 1.00 0.00 S ATOM 0 H CYS A 16 -0.329 -2.512 3.290 1.00 0.00 H new ATOM 0 HA CYS A 16 0.994 -0.245 4.355 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.928 -1.105 4.727 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.328 0.539 4.627 1.00 0.00 H new ATOM 241 N CYS A 17 0.427 -0.070 6.899 1.00 0.00 N ATOM 242 CA CYS A 17 0.555 -0.185 8.379 1.00 0.00 C ATOM 243 C CYS A 17 -0.812 -0.352 9.049 1.00 0.00 C ATOM 244 O CYS A 17 -0.937 -1.035 10.046 1.00 0.00 O ATOM 245 CB CYS A 17 1.215 1.124 8.815 1.00 0.00 C ATOM 246 SG CYS A 17 2.457 0.785 10.089 1.00 0.00 S ATOM 0 H CYS A 17 0.421 0.884 6.537 1.00 0.00 H new ATOM 0 HA CYS A 17 1.136 -1.061 8.667 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.682 1.610 7.958 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.462 1.811 9.201 1.00 0.00 H new ATOM 251 N ASP A 18 -1.837 0.263 8.528 1.00 0.00 N ATOM 252 CA ASP A 18 -3.174 0.115 9.175 1.00 0.00 C ATOM 253 C ASP A 18 -4.312 0.470 8.210 1.00 0.00 C ATOM 254 O ASP A 18 -5.347 0.955 8.625 1.00 0.00 O ATOM 255 CB ASP A 18 -3.149 1.093 10.352 1.00 0.00 C ATOM 256 CG ASP A 18 -2.885 2.509 9.837 1.00 0.00 C ATOM 257 OD1 ASP A 18 -1.922 2.684 9.108 1.00 0.00 O ATOM 258 OD2 ASP A 18 -3.650 3.395 10.180 1.00 0.00 O ATOM 0 H ASP A 18 -1.811 0.853 7.696 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.354 -0.914 9.487 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.099 1.060 10.885 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.375 0.803 11.062 1.00 0.00 H new ATOM 263 N GLY A 19 -4.150 0.233 6.936 1.00 0.00 N ATOM 264 CA GLY A 19 -5.246 0.562 5.990 1.00 0.00 C ATOM 265 C GLY A 19 -5.281 -0.466 4.861 1.00 0.00 C ATOM 266 O GLY A 19 -5.468 -1.647 5.078 1.00 0.00 O ATOM 0 H GLY A 19 -3.313 -0.171 6.516 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.201 0.572 6.515 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.097 1.561 5.580 1.00 0.00 H new ATOM 270 N TYR A 20 -5.117 -0.013 3.655 1.00 0.00 N ATOM 271 CA TYR A 20 -5.149 -0.932 2.486 1.00 0.00 C ATOM 272 C TYR A 20 -4.485 -0.270 1.279 1.00 0.00 C ATOM 273 O TYR A 20 -4.294 0.926 1.250 1.00 0.00 O ATOM 274 CB TYR A 20 -6.634 -1.141 2.213 1.00 0.00 C ATOM 275 CG TYR A 20 -7.072 -2.473 2.770 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.633 -3.662 2.173 1.00 0.00 C ATOM 277 CD2 TYR A 20 -7.917 -2.519 3.883 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.041 -4.896 2.692 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.325 -3.752 4.402 1.00 0.00 C ATOM 280 CZ TYR A 20 -7.887 -4.941 3.807 1.00 0.00 C ATOM 281 OH TYR A 20 -8.290 -6.157 4.320 1.00 0.00 O ATOM 0 H TYR A 20 -4.960 0.968 3.424 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.619 -1.866 2.673 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.214 -0.338 2.668 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.825 -1.104 1.140 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.980 -3.626 1.313 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.255 -1.602 4.342 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.703 -5.813 2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.978 -3.787 5.262 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.873 -6.009 5.093 1.00 0.00 H new ATOM 291 N CYS A 21 -4.148 -1.025 0.271 1.00 0.00 N ATOM 292 CA CYS A 21 -3.521 -0.398 -0.925 1.00 0.00 C ATOM 293 C CYS A 21 -4.586 -0.159 -1.995 1.00 0.00 C ATOM 294 O CYS A 21 -5.120 -1.084 -2.572 1.00 0.00 O ATOM 295 CB CYS A 21 -2.465 -1.394 -1.424 1.00 0.00 C ATOM 296 SG CYS A 21 -2.107 -1.100 -3.176 1.00 0.00 S ATOM 0 H CYS A 21 -4.277 -2.036 0.223 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.068 0.565 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.552 -1.292 -0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.822 -2.414 -1.284 1.00 0.00 H new ATOM 301 N ILE A 22 -4.879 1.073 -2.278 1.00 0.00 N ATOM 302 CA ILE A 22 -5.891 1.371 -3.327 1.00 0.00 C ATOM 303 C ILE A 22 -5.213 2.149 -4.449 1.00 0.00 C ATOM 304 O ILE A 22 -4.333 2.947 -4.207 1.00 0.00 O ATOM 305 CB ILE A 22 -7.004 2.200 -2.660 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.502 2.860 -1.366 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.179 1.278 -2.326 1.00 0.00 C ATOM 308 CD1 ILE A 22 -7.692 3.408 -0.575 1.00 0.00 C ATOM 0 H ILE A 22 -4.463 1.889 -1.830 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.320 0.466 -3.756 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.314 2.984 -3.351 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.955 2.134 -0.764 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.807 3.666 -1.603 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.972 1.857 -1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.557 0.824 -3.242 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.845 0.495 -1.645 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.335 3.876 0.342 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.220 4.147 -1.177 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.370 2.592 -0.326 1.00 0.00 H new ATOM 320 N VAL A 23 -5.590 1.899 -5.673 1.00 0.00 N ATOM 321 CA VAL A 23 -4.939 2.605 -6.813 1.00 0.00 C ATOM 322 C VAL A 23 -3.443 2.271 -6.836 1.00 0.00 C ATOM 323 O VAL A 23 -3.017 1.348 -7.500 1.00 0.00 O ATOM 324 CB VAL A 23 -5.168 4.098 -6.563 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.468 4.909 -7.653 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.671 4.392 -6.598 1.00 0.00 C ATOM 0 H VAL A 23 -6.321 1.236 -5.933 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.350 2.306 -7.777 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.763 4.372 -5.589 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.630 5.972 -7.476 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.399 4.697 -7.634 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.875 4.637 -8.627 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.838 5.454 -6.420 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.072 4.120 -7.574 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.173 3.811 -5.824 1.00 0.00 H new ATOM 336 N LEU A 24 -2.645 3.008 -6.112 1.00 0.00 N ATOM 337 CA LEU A 24 -1.176 2.727 -6.089 1.00 0.00 C ATOM 338 C LEU A 24 -0.551 3.296 -4.822 1.00 0.00 C ATOM 339 O LEU A 24 0.628 3.585 -4.776 1.00 0.00 O ATOM 340 CB LEU A 24 -0.619 3.439 -7.322 1.00 0.00 C ATOM 341 CG LEU A 24 -0.407 2.432 -8.450 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.162 3.183 -9.759 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.806 1.557 -8.127 1.00 0.00 C ATOM 0 H LEU A 24 -2.945 3.793 -5.534 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.960 1.659 -6.099 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.308 4.220 -7.644 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.324 3.927 -7.076 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.291 1.803 -8.552 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.010 2.467 -10.566 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.025 3.809 -9.986 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.724 3.810 -9.659 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.960 0.837 -8.931 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.692 2.185 -8.028 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.632 1.025 -7.192 1.00 0.00 H new ATOM 355 N VAL A 25 -1.327 3.465 -3.794 1.00 0.00 N ATOM 356 CA VAL A 25 -0.769 4.023 -2.540 1.00 0.00 C ATOM 357 C VAL A 25 -1.458 3.422 -1.310 1.00 0.00 C ATOM 358 O VAL A 25 -2.667 3.292 -1.257 1.00 0.00 O ATOM 359 CB VAL A 25 -1.037 5.526 -2.614 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.101 6.214 -3.367 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.363 5.796 -3.337 1.00 0.00 C ATOM 0 H VAL A 25 -2.322 3.241 -3.769 1.00 0.00 H new ATOM 0 HA VAL A 25 0.293 3.796 -2.442 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.099 5.921 -1.600 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.092 7.285 -3.419 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.041 6.040 -2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.167 5.808 -4.377 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.541 6.870 -3.382 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.314 5.393 -4.349 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.178 5.316 -2.794 1.00 0.00 H new ATOM 371 N CYS A 26 -0.688 3.069 -0.316 1.00 0.00 N ATOM 372 CA CYS A 26 -1.273 2.496 0.929 1.00 0.00 C ATOM 373 C CYS A 26 -2.156 3.541 1.615 1.00 0.00 C ATOM 374 O CYS A 26 -1.979 4.728 1.436 1.00 0.00 O ATOM 375 CB CYS A 26 -0.072 2.158 1.819 1.00 0.00 C ATOM 376 SG CYS A 26 0.288 0.385 1.726 1.00 0.00 S ATOM 0 H CYS A 26 0.328 3.154 -0.314 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.892 1.621 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.799 2.731 1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.282 2.441 2.850 1.00 0.00 H new ATOM 381 N THR A 27 -3.100 3.111 2.403 1.00 0.00 N ATOM 382 CA THR A 27 -3.986 4.090 3.100 1.00 0.00 C ATOM 383 C THR A 27 -4.531 3.485 4.396 1.00 0.00 C ATOM 384 O THR A 27 -5.741 3.405 4.526 1.00 0.00 O ATOM 385 CB THR A 27 -5.123 4.372 2.118 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.005 5.332 2.683 1.00 0.00 O ATOM 387 CG2 THR A 27 -5.887 3.080 1.834 1.00 0.00 C ATOM 388 OXT THR A 27 -3.728 3.115 5.237 1.00 0.00 O ATOM 0 H THR A 27 -3.298 2.129 2.596 1.00 0.00 H new ATOM 0 HA THR A 27 -3.454 5.000 3.376 1.00 0.00 H new ATOM 0 HB THR A 27 -4.711 4.759 1.186 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.377 4.982 3.519 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.697 3.283 1.134 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.209 2.344 1.401 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.300 2.690 2.764 1.00 0.00 H new