USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=5 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+ -168:sc= 0.557 (180deg=0.503) USER MOD Single : A 4 GLN : amide:sc= -0.477 X(o=-0.48,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= -1.25 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.972 X(o=-0.97,f=-0.47) USER MOD Single : A 14 GLN : amide:sc= -3.29! C(o=-3.3!,f=-5.8!) USER MOD Single : A 15 ASN :FLIP amide:sc= -2.5! C(o=-3.7!,f=-2.5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -33:sc= 0.229 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 5.598 -2.897 7.757 1.00 0.00 N ATOM 28 CA CYS A 2 4.397 -2.147 7.283 1.00 0.00 C ATOM 29 C CYS A 2 4.808 -0.964 6.396 1.00 0.00 C ATOM 30 O CYS A 2 5.964 -0.595 6.335 1.00 0.00 O ATOM 31 CB CYS A 2 3.678 -1.703 8.566 1.00 0.00 C ATOM 32 SG CYS A 2 4.070 0.015 9.012 1.00 0.00 S ATOM 0 HA CYS A 2 3.740 -2.753 6.659 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.601 -1.805 8.431 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.961 -2.363 9.386 1.00 0.00 H new ATOM 37 N LYS A 3 3.870 -0.374 5.701 1.00 0.00 N ATOM 38 CA LYS A 3 4.201 0.767 4.816 1.00 0.00 C ATOM 39 C LYS A 3 3.499 2.034 5.299 1.00 0.00 C ATOM 40 O LYS A 3 2.407 1.985 5.832 1.00 0.00 O ATOM 41 CB LYS A 3 3.661 0.357 3.450 1.00 0.00 C ATOM 42 CG LYS A 3 4.219 -1.012 3.059 1.00 0.00 C ATOM 43 CD LYS A 3 4.456 -1.054 1.548 1.00 0.00 C ATOM 44 CE LYS A 3 5.668 -0.189 1.193 1.00 0.00 C ATOM 45 NZ LYS A 3 5.802 -0.303 -0.287 1.00 0.00 N ATOM 0 H LYS A 3 2.885 -0.640 5.713 1.00 0.00 H new ATOM 0 HA LYS A 3 5.269 0.983 4.797 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.572 0.322 3.476 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.938 1.100 2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.152 -1.201 3.590 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.522 -1.797 3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.623 -2.081 1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.573 -0.693 1.021 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.517 0.847 1.497 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.567 -0.542 1.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.718 0.089 -0.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.748 -1.304 -0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.034 0.226 -0.747 1.00 0.00 H new ATOM 59 N GLN A 4 4.104 3.170 5.099 1.00 0.00 N ATOM 60 CA GLN A 4 3.458 4.436 5.524 1.00 0.00 C ATOM 61 C GLN A 4 2.173 4.621 4.733 1.00 0.00 C ATOM 62 O GLN A 4 2.181 4.582 3.525 1.00 0.00 O ATOM 63 CB GLN A 4 4.460 5.520 5.151 1.00 0.00 C ATOM 64 CG GLN A 4 4.105 6.822 5.870 1.00 0.00 C ATOM 65 CD GLN A 4 5.121 7.904 5.499 1.00 0.00 C ATOM 66 OE1 GLN A 4 4.757 9.036 5.250 1.00 0.00 O ATOM 67 NE2 GLN A 4 6.390 7.601 5.450 1.00 0.00 N ATOM 0 H GLN A 4 5.018 3.274 4.659 1.00 0.00 H new ATOM 0 HA GLN A 4 3.208 4.456 6.585 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.468 5.206 5.424 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.456 5.677 4.072 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.100 7.141 5.592 1.00 0.00 H new ATOM 0 HG3 GLN A 4 4.103 6.665 6.949 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.696 6.651 5.659 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.076 8.315 5.203 1.00 0.00 H new ATOM 76 N SER A 5 1.068 4.812 5.383 1.00 0.00 N ATOM 77 CA SER A 5 -0.191 4.985 4.614 1.00 0.00 C ATOM 78 C SER A 5 -0.021 6.110 3.594 1.00 0.00 C ATOM 79 O SER A 5 -0.153 7.277 3.905 1.00 0.00 O ATOM 80 CB SER A 5 -1.257 5.339 5.650 1.00 0.00 C ATOM 81 OG SER A 5 -1.786 4.142 6.205 1.00 0.00 O ATOM 0 H SER A 5 0.978 4.856 6.398 1.00 0.00 H new ATOM 0 HA SER A 5 -0.466 4.089 4.058 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.825 5.959 6.436 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.053 5.921 5.186 1.00 0.00 H new ATOM 0 HG SER A 5 -2.470 4.364 6.871 1.00 0.00 H new ATOM 87 N GLY A 6 0.278 5.759 2.376 1.00 0.00 N ATOM 88 CA GLY A 6 0.467 6.793 1.320 1.00 0.00 C ATOM 89 C GLY A 6 1.671 6.420 0.449 1.00 0.00 C ATOM 90 O GLY A 6 1.994 7.104 -0.502 1.00 0.00 O ATOM 0 H GLY A 6 0.400 4.796 2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.430 6.869 0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.624 7.770 1.777 1.00 0.00 H new ATOM 94 N GLU A 7 2.338 5.339 0.761 1.00 0.00 N ATOM 95 CA GLU A 7 3.518 4.927 -0.057 1.00 0.00 C ATOM 96 C GLU A 7 3.054 4.145 -1.282 1.00 0.00 C ATOM 97 O GLU A 7 1.888 3.881 -1.452 1.00 0.00 O ATOM 98 CB GLU A 7 4.342 4.019 0.854 1.00 0.00 C ATOM 99 CG GLU A 7 4.981 4.845 1.969 1.00 0.00 C ATOM 100 CD GLU A 7 6.473 5.018 1.684 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.797 5.563 0.640 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.267 4.600 2.511 1.00 0.00 O ATOM 0 H GLU A 7 2.117 4.725 1.545 1.00 0.00 H new ATOM 0 HA GLU A 7 4.091 5.785 -0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.706 3.244 1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.115 3.513 0.275 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.497 5.820 2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.838 4.351 2.930 1.00 0.00 H new ATOM 109 N MET A 8 3.962 3.758 -2.128 1.00 0.00 N ATOM 110 CA MET A 8 3.561 2.973 -3.332 1.00 0.00 C ATOM 111 C MET A 8 3.223 1.540 -2.913 1.00 0.00 C ATOM 112 O MET A 8 4.045 0.839 -2.357 1.00 0.00 O ATOM 113 CB MET A 8 4.779 2.997 -4.259 1.00 0.00 C ATOM 114 CG MET A 8 6.033 2.606 -3.474 1.00 0.00 C ATOM 115 SD MET A 8 7.168 1.706 -4.559 1.00 0.00 S ATOM 116 CE MET A 8 8.533 2.893 -4.494 1.00 0.00 C ATOM 0 H MET A 8 4.960 3.948 -2.042 1.00 0.00 H new ATOM 0 HA MET A 8 2.681 3.384 -3.827 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.629 2.308 -5.090 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.902 3.992 -4.688 1.00 0.00 H new ATOM 0 HG2 MET A 8 6.520 3.497 -3.079 1.00 0.00 H new ATOM 0 HG3 MET A 8 5.762 1.986 -2.619 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.359 2.531 -5.106 1.00 0.00 H new ATOM 0 HE2 MET A 8 8.195 3.857 -4.873 1.00 0.00 H new ATOM 0 HE3 MET A 8 8.868 3.006 -3.463 1.00 0.00 H new ATOM 126 N CYS A 9 2.019 1.099 -3.151 1.00 0.00 N ATOM 127 CA CYS A 9 1.651 -0.286 -2.734 1.00 0.00 C ATOM 128 C CYS A 9 1.248 -1.137 -3.931 1.00 0.00 C ATOM 129 O CYS A 9 1.375 -0.740 -5.073 1.00 0.00 O ATOM 130 CB CYS A 9 0.462 -0.108 -1.801 1.00 0.00 C ATOM 131 SG CYS A 9 -0.912 0.610 -2.730 1.00 0.00 S ATOM 0 H CYS A 9 1.280 1.630 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 9 2.489 -0.796 -2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.169 -1.068 -1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.732 0.540 -0.967 1.00 0.00 H new ATOM 136 N ASN A 10 0.767 -2.315 -3.662 1.00 0.00 N ATOM 137 CA ASN A 10 0.350 -3.227 -4.755 1.00 0.00 C ATOM 138 C ASN A 10 -1.083 -3.713 -4.517 1.00 0.00 C ATOM 139 O ASN A 10 -1.569 -3.715 -3.403 1.00 0.00 O ATOM 140 CB ASN A 10 1.334 -4.387 -4.668 1.00 0.00 C ATOM 141 CG ASN A 10 2.754 -3.878 -4.926 1.00 0.00 C ATOM 142 OD1 ASN A 10 3.698 -4.334 -4.310 1.00 0.00 O ATOM 143 ND2 ASN A 10 2.948 -2.944 -5.817 1.00 0.00 N ATOM 0 H ASN A 10 0.644 -2.688 -2.721 1.00 0.00 H new ATOM 0 HA ASN A 10 0.359 -2.749 -5.734 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.277 -4.852 -3.684 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.074 -5.153 -5.398 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.891 -2.598 -5.996 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.157 -2.561 -6.334 1.00 0.00 H new ATOM 150 N LEU A 11 -1.764 -4.123 -5.551 1.00 0.00 N ATOM 151 CA LEU A 11 -3.164 -4.605 -5.377 1.00 0.00 C ATOM 152 C LEU A 11 -3.177 -5.969 -4.677 1.00 0.00 C ATOM 153 O LEU A 11 -4.103 -6.302 -3.965 1.00 0.00 O ATOM 154 CB LEU A 11 -3.724 -4.717 -6.797 1.00 0.00 C ATOM 155 CG LEU A 11 -4.284 -3.360 -7.231 1.00 0.00 C ATOM 156 CD1 LEU A 11 -4.119 -3.196 -8.744 1.00 0.00 C ATOM 157 CD2 LEU A 11 -5.769 -3.282 -6.871 1.00 0.00 C ATOM 0 H LEU A 11 -1.413 -4.145 -6.508 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.758 -3.932 -4.758 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.941 -5.036 -7.485 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.507 -5.474 -6.832 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.742 -2.565 -6.719 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.518 -2.229 -9.051 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.062 -3.250 -9.003 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.660 -3.991 -9.257 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.168 -2.316 -7.180 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.310 -4.078 -7.383 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.889 -3.396 -5.794 1.00 0.00 H new ATOM 169 N LEU A 12 -2.157 -6.762 -4.872 1.00 0.00 N ATOM 170 CA LEU A 12 -2.117 -8.102 -4.214 1.00 0.00 C ATOM 171 C LEU A 12 -0.905 -8.202 -3.280 1.00 0.00 C ATOM 172 O LEU A 12 -0.828 -9.080 -2.442 1.00 0.00 O ATOM 173 CB LEU A 12 -1.989 -9.105 -5.360 1.00 0.00 C ATOM 174 CG LEU A 12 -3.324 -9.213 -6.101 1.00 0.00 C ATOM 175 CD1 LEU A 12 -4.448 -9.479 -5.097 1.00 0.00 C ATOM 176 CD2 LEU A 12 -3.601 -7.903 -6.841 1.00 0.00 C ATOM 0 H LEU A 12 -1.351 -6.541 -5.457 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.003 -8.286 -3.606 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.205 -8.788 -6.048 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.697 -10.081 -4.972 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.277 -10.034 -6.817 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.398 -9.556 -5.626 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.251 -10.412 -4.569 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.497 -8.659 -4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.551 -7.978 -7.370 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.648 -7.083 -6.124 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.801 -7.714 -7.557 1.00 0.00 H new ATOM 188 N ASP A 13 0.043 -7.315 -3.416 1.00 0.00 N ATOM 189 CA ASP A 13 1.246 -7.370 -2.536 1.00 0.00 C ATOM 190 C ASP A 13 1.368 -6.084 -1.715 1.00 0.00 C ATOM 191 O ASP A 13 2.424 -5.488 -1.634 1.00 0.00 O ATOM 192 CB ASP A 13 2.432 -7.500 -3.493 1.00 0.00 C ATOM 193 CG ASP A 13 2.266 -8.757 -4.347 1.00 0.00 C ATOM 194 OD1 ASP A 13 1.388 -8.763 -5.194 1.00 0.00 O ATOM 195 OD2 ASP A 13 3.021 -9.694 -4.140 1.00 0.00 O ATOM 0 H ASP A 13 0.037 -6.556 -4.097 1.00 0.00 H new ATOM 0 HA ASP A 13 1.195 -8.196 -1.827 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.495 -6.619 -4.132 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.363 -7.552 -2.929 1.00 0.00 H new ATOM 200 N GLN A 14 0.301 -5.648 -1.105 1.00 0.00 N ATOM 201 CA GLN A 14 0.372 -4.404 -0.296 1.00 0.00 C ATOM 202 C GLN A 14 0.680 -4.745 1.165 1.00 0.00 C ATOM 203 O GLN A 14 0.388 -5.825 1.639 1.00 0.00 O ATOM 204 CB GLN A 14 -1.014 -3.761 -0.465 1.00 0.00 C ATOM 205 CG GLN A 14 -1.521 -3.176 0.866 1.00 0.00 C ATOM 206 CD GLN A 14 -2.011 -4.309 1.771 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.606 -4.409 2.912 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.872 -5.174 1.307 1.00 0.00 N ATOM 0 H GLN A 14 -0.613 -6.099 -1.133 1.00 0.00 H new ATOM 0 HA GLN A 14 1.164 -3.725 -0.613 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.963 -2.973 -1.216 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.721 -4.505 -0.831 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.722 -2.622 1.359 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.330 -2.470 0.680 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.213 -5.091 0.349 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.204 -5.933 1.902 1.00 0.00 H new ATOM 217 N ASN A 15 1.266 -3.825 1.877 1.00 0.00 N ATOM 218 CA ASN A 15 1.594 -4.083 3.307 1.00 0.00 C ATOM 219 C ASN A 15 1.406 -2.800 4.117 1.00 0.00 C ATOM 220 O ASN A 15 2.221 -2.457 4.946 1.00 0.00 O ATOM 221 CB ASN A 15 3.067 -4.506 3.315 1.00 0.00 C ATOM 222 CG ASN A 15 3.354 -5.421 2.121 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.691 -6.537 1.997 1.00 0.00 O flip ATOM 224 ND2 ASN A 15 4.187 -5.114 1.292 1.00 0.00 N flip ATOM 0 H ASN A 15 1.533 -2.904 1.530 1.00 0.00 H new ATOM 0 HA ASN A 15 0.953 -4.847 3.748 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.707 -3.625 3.271 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.300 -5.024 4.245 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.706 -4.241 1.389 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.368 -5.729 0.499 1.00 0.00 H new ATOM 231 N CYS A 16 0.338 -2.086 3.881 1.00 0.00 N ATOM 232 CA CYS A 16 0.116 -0.825 4.644 1.00 0.00 C ATOM 233 C CYS A 16 0.222 -1.105 6.142 1.00 0.00 C ATOM 234 O CYS A 16 0.128 -2.232 6.585 1.00 0.00 O ATOM 235 CB CYS A 16 -1.296 -0.354 4.293 1.00 0.00 C ATOM 236 SG CYS A 16 -1.532 -0.340 2.494 1.00 0.00 S ATOM 0 H CYS A 16 -0.384 -2.319 3.199 1.00 0.00 H new ATOM 0 HA CYS A 16 0.857 -0.066 4.392 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.031 -1.012 4.757 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.463 0.645 4.695 1.00 0.00 H new ATOM 241 N CYS A 17 0.436 -0.087 6.919 1.00 0.00 N ATOM 242 CA CYS A 17 0.574 -0.279 8.387 1.00 0.00 C ATOM 243 C CYS A 17 -0.783 -0.504 9.059 1.00 0.00 C ATOM 244 O CYS A 17 -0.886 -1.250 10.013 1.00 0.00 O ATOM 245 CB CYS A 17 1.220 1.011 8.888 1.00 0.00 C ATOM 246 SG CYS A 17 2.486 0.612 10.118 1.00 0.00 S ATOM 0 H CYS A 17 0.522 0.878 6.600 1.00 0.00 H new ATOM 0 HA CYS A 17 1.168 -1.162 8.622 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.665 1.555 8.055 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.464 1.663 9.326 1.00 0.00 H new ATOM 251 N ASP A 18 -1.823 0.126 8.593 1.00 0.00 N ATOM 252 CA ASP A 18 -3.147 -0.080 9.252 1.00 0.00 C ATOM 253 C ASP A 18 -4.309 0.302 8.329 1.00 0.00 C ATOM 254 O ASP A 18 -5.338 0.762 8.783 1.00 0.00 O ATOM 255 CB ASP A 18 -3.123 0.842 10.471 1.00 0.00 C ATOM 256 CG ASP A 18 -3.534 0.055 11.716 1.00 0.00 C ATOM 257 OD1 ASP A 18 -4.519 -0.661 11.641 1.00 0.00 O ATOM 258 OD2 ASP A 18 -2.858 0.182 12.722 1.00 0.00 O ATOM 0 H ASP A 18 -1.819 0.765 7.798 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.299 -1.127 9.512 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.125 1.259 10.605 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.801 1.681 10.318 1.00 0.00 H new ATOM 263 N GLY A 19 -4.176 0.110 7.046 1.00 0.00 N ATOM 264 CA GLY A 19 -5.297 0.464 6.139 1.00 0.00 C ATOM 265 C GLY A 19 -5.344 -0.524 4.978 1.00 0.00 C ATOM 266 O GLY A 19 -5.535 -1.711 5.159 1.00 0.00 O ATOM 0 H GLY A 19 -3.347 -0.273 6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.240 0.445 6.685 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.167 1.478 5.762 1.00 0.00 H new ATOM 270 N TYR A 20 -5.176 -0.038 3.788 1.00 0.00 N ATOM 271 CA TYR A 20 -5.212 -0.923 2.596 1.00 0.00 C ATOM 272 C TYR A 20 -4.554 -0.247 1.403 1.00 0.00 C ATOM 273 O TYR A 20 -4.345 0.948 1.389 1.00 0.00 O ATOM 274 CB TYR A 20 -6.691 -1.137 2.310 1.00 0.00 C ATOM 275 CG TYR A 20 -7.110 -2.501 2.791 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.277 -3.607 2.573 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.330 -2.662 3.451 1.00 0.00 C ATOM 278 CE1 TYR A 20 -6.670 -4.874 3.016 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.724 -3.929 3.895 1.00 0.00 C ATOM 280 CZ TYR A 20 -7.893 -5.035 3.678 1.00 0.00 C ATOM 281 OH TYR A 20 -8.280 -6.285 4.116 1.00 0.00 O ATOM 0 H TYR A 20 -5.013 0.948 3.585 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.678 -1.856 2.772 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.282 -0.368 2.807 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.882 -1.044 1.241 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.333 -3.481 2.064 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.970 -1.808 3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.030 -5.728 2.847 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.668 -4.054 4.405 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.153 -6.222 4.556 1.00 0.00 H new ATOM 291 N CYS A 21 -4.255 -0.996 0.384 1.00 0.00 N ATOM 292 CA CYS A 21 -3.642 -0.383 -0.818 1.00 0.00 C ATOM 293 C CYS A 21 -4.727 -0.116 -1.854 1.00 0.00 C ATOM 294 O CYS A 21 -5.295 -1.027 -2.424 1.00 0.00 O ATOM 295 CB CYS A 21 -2.647 -1.411 -1.345 1.00 0.00 C ATOM 296 SG CYS A 21 -2.145 -0.958 -3.022 1.00 0.00 S ATOM 0 H CYS A 21 -4.408 -2.003 0.332 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.151 0.564 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.775 -1.457 -0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.098 -2.403 -1.344 1.00 0.00 H new ATOM 301 N ILE A 22 -5.013 1.122 -2.112 1.00 0.00 N ATOM 302 CA ILE A 22 -6.056 1.439 -3.123 1.00 0.00 C ATOM 303 C ILE A 22 -5.386 2.111 -4.316 1.00 0.00 C ATOM 304 O ILE A 22 -4.471 2.891 -4.158 1.00 0.00 O ATOM 305 CB ILE A 22 -7.086 2.362 -2.437 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.517 2.975 -1.141 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.330 1.538 -2.095 1.00 0.00 C ATOM 308 CD1 ILE A 22 -7.656 3.538 -0.286 1.00 0.00 C ATOM 0 H ILE A 22 -4.573 1.929 -1.670 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.567 0.549 -3.491 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.332 3.176 -3.119 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.970 2.217 -0.580 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.808 3.766 -1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.067 2.177 -1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.755 1.124 -3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.055 0.726 -1.422 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.246 3.969 0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.184 4.309 -0.846 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.349 2.737 -0.030 1.00 0.00 H new ATOM 320 N VAL A 23 -5.803 1.780 -5.508 1.00 0.00 N ATOM 321 CA VAL A 23 -5.154 2.367 -6.715 1.00 0.00 C ATOM 322 C VAL A 23 -3.674 1.975 -6.729 1.00 0.00 C ATOM 323 O VAL A 23 -3.297 0.970 -7.297 1.00 0.00 O ATOM 324 CB VAL A 23 -5.326 3.883 -6.587 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.546 4.580 -7.704 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.810 4.233 -6.706 1.00 0.00 C ATOM 0 H VAL A 23 -6.565 1.129 -5.698 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.595 2.009 -7.645 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.948 4.215 -5.620 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.668 5.659 -7.614 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.489 4.326 -7.623 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.925 4.252 -8.672 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.938 5.312 -6.615 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.185 3.903 -7.675 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.366 3.734 -5.913 1.00 0.00 H new ATOM 336 N LEU A 24 -2.835 2.748 -6.096 1.00 0.00 N ATOM 337 CA LEU A 24 -1.381 2.407 -6.068 1.00 0.00 C ATOM 338 C LEU A 24 -0.709 3.034 -4.849 1.00 0.00 C ATOM 339 O LEU A 24 0.487 3.250 -4.833 1.00 0.00 O ATOM 340 CB LEU A 24 -0.807 2.995 -7.360 1.00 0.00 C ATOM 341 CG LEU A 24 -1.135 2.070 -8.535 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.445 2.583 -9.800 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.639 0.656 -8.223 1.00 0.00 C ATOM 0 H LEU A 24 -3.091 3.600 -5.597 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.215 1.332 -6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.224 3.986 -7.537 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.273 3.115 -7.269 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.213 2.053 -8.692 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.680 1.923 -10.635 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.797 3.590 -10.023 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.634 2.601 -9.644 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.872 -0.004 -9.059 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.439 0.675 -8.065 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.131 0.288 -7.322 1.00 0.00 H new ATOM 355 N VAL A 25 -1.460 3.330 -3.826 1.00 0.00 N ATOM 356 CA VAL A 25 -0.849 3.940 -2.624 1.00 0.00 C ATOM 357 C VAL A 25 -1.520 3.424 -1.345 1.00 0.00 C ATOM 358 O VAL A 25 -2.730 3.321 -1.258 1.00 0.00 O ATOM 359 CB VAL A 25 -1.081 5.444 -2.777 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.016 6.045 -3.658 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.448 5.709 -3.418 1.00 0.00 C ATOM 0 H VAL A 25 -2.467 3.175 -3.774 1.00 0.00 H new ATOM 0 HA VAL A 25 0.209 3.692 -2.541 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.056 5.905 -1.790 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.151 7.117 -3.766 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.988 5.874 -3.196 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.007 5.573 -4.640 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.600 6.784 -3.521 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.485 5.242 -4.402 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.233 5.291 -2.788 1.00 0.00 H new ATOM 371 N CYS A 26 -0.735 3.110 -0.349 1.00 0.00 N ATOM 372 CA CYS A 26 -1.308 2.616 0.936 1.00 0.00 C ATOM 373 C CYS A 26 -2.114 3.734 1.604 1.00 0.00 C ATOM 374 O CYS A 26 -1.803 4.901 1.468 1.00 0.00 O ATOM 375 CB CYS A 26 -0.098 2.248 1.801 1.00 0.00 C ATOM 376 SG CYS A 26 0.174 0.456 1.756 1.00 0.00 S ATOM 0 H CYS A 26 0.283 3.175 -0.371 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.977 1.768 0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.789 2.768 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.262 2.574 2.828 1.00 0.00 H new ATOM 381 N THR A 27 -3.143 3.392 2.328 1.00 0.00 N ATOM 382 CA THR A 27 -3.956 4.445 3.003 1.00 0.00 C ATOM 383 C THR A 27 -4.087 4.138 4.498 1.00 0.00 C ATOM 384 O THR A 27 -4.622 4.973 5.210 1.00 0.00 O ATOM 385 CB THR A 27 -5.327 4.400 2.319 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.113 5.492 2.773 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.035 3.086 2.654 1.00 0.00 C ATOM 388 OXT THR A 27 -3.649 3.074 4.904 1.00 0.00 O ATOM 0 H THR A 27 -3.456 2.434 2.482 1.00 0.00 H new ATOM 0 HA THR A 27 -3.498 5.431 2.922 1.00 0.00 H new ATOM 0 HB THR A 27 -5.193 4.466 1.239 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.894 5.686 3.708 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.008 3.062 2.164 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.432 2.248 2.304 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.170 3.010 3.733 1.00 0.00 H new