USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 224 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 1 LEU N :NH3+ -120:sc= 0.0867 (180deg=-0.271) USER MOD Single : A 8 ASN : amide:sc= -0.145 K(o=-0.15,f=-1.1) USER MOD Single : A 12 SER OG : rot -24:sc= 0.887 USER MOD Single : A 13 SER OG : rot 180:sc= -0.383 USER MOD Single : A 14 ASN : amide:sc= 0.175 K(o=0.17,f=-3.3!) USER MOD Single : A 21 THR OG1 : rot -150:sc= -1 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -15:sc= 0.37! USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -15.435 -6.197 -4.349 1.00 0.00 N ATOM 2 CA LEU A 1 -14.048 -6.694 -4.116 1.00 0.00 C ATOM 3 C LEU A 1 -13.468 -6.024 -2.871 1.00 0.00 C ATOM 4 O LEU A 1 -14.144 -5.285 -2.180 1.00 0.00 O ATOM 5 CB LEU A 1 -13.172 -6.354 -5.323 1.00 0.00 C ATOM 6 CG LEU A 1 -13.530 -7.273 -6.493 1.00 0.00 C ATOM 7 CD1 LEU A 1 -13.320 -6.528 -7.812 1.00 0.00 C ATOM 8 CD2 LEU A 1 -12.632 -8.511 -6.459 1.00 0.00 C ATOM 0 H1 LEU A 1 -16.100 -6.996 -4.319 1.00 0.00 H new ATOM 0 H2 LEU A 1 -15.686 -5.509 -3.610 1.00 0.00 H new ATOM 0 H3 LEU A 1 -15.487 -5.738 -5.281 1.00 0.00 H new ATOM 0 HA LEU A 1 -14.072 -7.774 -3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -13.317 -5.312 -5.608 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -12.119 -6.470 -5.065 1.00 0.00 H new ATOM 0 HG LEU A 1 -14.574 -7.576 -6.411 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -13.575 -7.183 -8.645 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -13.958 -5.645 -7.837 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -12.277 -6.224 -7.896 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -12.885 -9.167 -7.292 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -11.589 -8.206 -6.542 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.781 -9.043 -5.519 1.00 0.00 H new ATOM 22 N LEU A 2 -12.217 -6.276 -2.587 1.00 0.00 N ATOM 23 CA LEU A 2 -11.575 -5.659 -1.395 1.00 0.00 C ATOM 24 C LEU A 2 -10.404 -4.785 -1.856 1.00 0.00 C ATOM 25 O LEU A 2 -10.324 -4.401 -3.008 1.00 0.00 O ATOM 26 CB LEU A 2 -11.068 -6.766 -0.463 1.00 0.00 C ATOM 27 CG LEU A 2 -11.304 -6.362 0.993 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.739 -6.707 1.393 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.329 -7.120 1.897 1.00 0.00 C ATOM 0 H LEU A 2 -11.611 -6.887 -3.135 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.296 -5.043 -0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.584 -7.701 -0.679 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.006 -6.941 -0.634 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.144 -5.289 1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.907 -6.419 2.431 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.435 -6.169 0.750 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.899 -7.780 1.284 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.497 -6.832 2.935 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.490 -8.192 1.787 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.305 -6.876 1.614 1.00 0.00 H new ATOM 41 N ALA A 3 -9.499 -4.474 -0.967 1.00 0.00 N ATOM 42 CA ALA A 3 -8.328 -3.628 -1.342 1.00 0.00 C ATOM 43 C ALA A 3 -7.227 -3.786 -0.287 1.00 0.00 C ATOM 44 O ALA A 3 -6.922 -2.868 0.452 1.00 0.00 O ATOM 45 CB ALA A 3 -8.766 -2.162 -1.423 1.00 0.00 C ATOM 0 H ALA A 3 -9.520 -4.771 0.009 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.943 -3.942 -2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.912 -1.542 -1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.547 -2.057 -2.176 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.150 -1.843 -0.454 1.00 0.00 H new ATOM 51 N CYS A 4 -6.631 -4.949 -0.216 1.00 0.00 N ATOM 52 CA CYS A 4 -5.550 -5.186 0.784 1.00 0.00 C ATOM 53 C CYS A 4 -4.988 -6.596 0.591 1.00 0.00 C ATOM 54 O CYS A 4 -5.507 -7.559 1.125 1.00 0.00 O ATOM 55 CB CYS A 4 -6.122 -5.039 2.202 1.00 0.00 C ATOM 56 SG CYS A 4 -4.831 -5.311 3.454 1.00 0.00 S ATOM 0 H CYS A 4 -6.849 -5.748 -0.812 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.752 -4.457 0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.549 -4.044 2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.932 -5.754 2.348 1.00 0.00 H new ATOM 61 N LEU A 5 -3.929 -6.717 -0.164 1.00 0.00 N ATOM 62 CA LEU A 5 -3.318 -8.057 -0.396 1.00 0.00 C ATOM 63 C LEU A 5 -1.838 -8.012 -0.009 1.00 0.00 C ATOM 64 O LEU A 5 -1.027 -8.743 -0.548 1.00 0.00 O ATOM 65 CB LEU A 5 -3.451 -8.431 -1.875 1.00 0.00 C ATOM 66 CG LEU A 5 -2.852 -7.320 -2.741 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.194 -7.935 -3.977 1.00 0.00 C ATOM 68 CD2 LEU A 5 -3.961 -6.361 -3.181 1.00 0.00 C ATOM 0 H LEU A 5 -3.459 -5.942 -0.632 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.831 -8.803 0.212 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.939 -9.374 -2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.500 -8.579 -2.130 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.106 -6.774 -2.164 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.767 -7.144 -4.594 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.404 -8.619 -3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.941 -8.481 -4.553 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.534 -5.570 -3.798 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.707 -6.908 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.432 -5.922 -2.302 1.00 0.00 H new ATOM 80 N PHE A 6 -1.480 -7.156 0.917 1.00 0.00 N ATOM 81 CA PHE A 6 -0.054 -7.055 1.336 1.00 0.00 C ATOM 82 C PHE A 6 0.042 -7.179 2.862 1.00 0.00 C ATOM 83 O PHE A 6 0.424 -8.209 3.385 1.00 0.00 O ATOM 84 CB PHE A 6 0.506 -5.698 0.886 1.00 0.00 C ATOM 85 CG PHE A 6 1.453 -5.892 -0.274 1.00 0.00 C ATOM 86 CD1 PHE A 6 0.974 -6.384 -1.495 1.00 0.00 C ATOM 87 CD2 PHE A 6 2.811 -5.579 -0.130 1.00 0.00 C ATOM 88 CE1 PHE A 6 1.853 -6.564 -2.570 1.00 0.00 C ATOM 89 CE2 PHE A 6 3.689 -5.758 -1.206 1.00 0.00 C ATOM 90 CZ PHE A 6 3.210 -6.251 -2.426 1.00 0.00 C ATOM 0 H PHE A 6 -2.118 -6.523 1.400 1.00 0.00 H new ATOM 0 HA PHE A 6 0.524 -7.857 0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.310 -5.037 0.594 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.026 -5.216 1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.073 -6.624 -1.607 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.181 -5.200 0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.484 -6.945 -3.511 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.736 -5.516 -1.095 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.887 -6.390 -3.256 1.00 0.00 H new ATOM 100 N GLY A 7 -0.298 -6.133 3.574 1.00 0.00 N ATOM 101 CA GLY A 7 -0.226 -6.180 5.064 1.00 0.00 C ATOM 102 C GLY A 7 1.215 -5.925 5.514 1.00 0.00 C ATOM 103 O GLY A 7 1.648 -6.412 6.541 1.00 0.00 O ATOM 0 H GLY A 7 -0.623 -5.248 3.185 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.891 -5.431 5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.564 -7.151 5.425 1.00 0.00 H new ATOM 107 N ASN A 8 1.957 -5.163 4.751 1.00 0.00 N ATOM 108 CA ASN A 8 3.372 -4.867 5.123 1.00 0.00 C ATOM 109 C ASN A 8 3.689 -3.407 4.789 1.00 0.00 C ATOM 110 O ASN A 8 2.827 -2.661 4.363 1.00 0.00 O ATOM 111 CB ASN A 8 4.309 -5.786 4.335 1.00 0.00 C ATOM 112 CG ASN A 8 5.519 -6.146 5.201 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.622 -5.711 4.934 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.358 -6.929 6.232 1.00 0.00 N ATOM 0 H ASN A 8 1.641 -4.732 3.882 1.00 0.00 H new ATOM 0 HA ASN A 8 3.512 -5.036 6.191 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.781 -6.691 4.035 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.637 -5.291 3.421 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.158 -7.176 6.814 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.432 -7.294 6.456 1.00 0.00 H new ATOM 121 N GLY A 9 4.917 -2.996 4.980 1.00 0.00 N ATOM 122 CA GLY A 9 5.292 -1.584 4.673 1.00 0.00 C ATOM 123 C GLY A 9 6.195 -1.533 3.435 1.00 0.00 C ATOM 124 O GLY A 9 6.911 -0.573 3.225 1.00 0.00 O ATOM 0 H GLY A 9 5.676 -3.578 5.335 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.394 -0.991 4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.807 -1.143 5.526 1.00 0.00 H new ATOM 128 N ARG A 10 6.159 -2.552 2.611 1.00 0.00 N ATOM 129 CA ARG A 10 7.008 -2.563 1.383 1.00 0.00 C ATOM 130 C ARG A 10 6.109 -2.751 0.159 1.00 0.00 C ATOM 131 O ARG A 10 5.260 -3.622 0.135 1.00 0.00 O ATOM 132 CB ARG A 10 8.013 -3.716 1.463 1.00 0.00 C ATOM 133 CG ARG A 10 8.782 -3.637 2.786 1.00 0.00 C ATOM 134 CD ARG A 10 10.236 -4.064 2.566 1.00 0.00 C ATOM 135 NE ARG A 10 11.100 -2.847 2.456 1.00 0.00 N ATOM 136 CZ ARG A 10 11.416 -2.130 3.517 1.00 0.00 C ATOM 137 NH1 ARG A 10 10.986 -2.449 4.716 1.00 0.00 N ATOM 138 NH2 ARG A 10 12.173 -1.077 3.371 1.00 0.00 N ATOM 0 H ARG A 10 5.575 -3.379 2.738 1.00 0.00 H new ATOM 0 HA ARG A 10 7.550 -1.621 1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.493 -4.671 1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.707 -3.666 0.624 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.747 -2.620 3.178 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.312 -4.281 3.529 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.572 -4.689 3.393 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.317 -4.664 1.660 1.00 0.00 H new ATOM 0 HE ARG A 10 11.452 -2.566 1.541 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.393 -3.269 4.844 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.245 -1.877 5.520 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.513 -0.817 2.445 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.425 -0.514 4.183 1.00 0.00 H new ATOM 152 N CYS A 11 6.277 -1.932 -0.849 1.00 0.00 N ATOM 153 CA CYS A 11 5.415 -2.055 -2.066 1.00 0.00 C ATOM 154 C CYS A 11 6.167 -1.596 -3.310 1.00 0.00 C ATOM 155 O CYS A 11 7.310 -1.185 -3.256 1.00 0.00 O ATOM 156 CB CYS A 11 4.166 -1.177 -1.914 1.00 0.00 C ATOM 157 SG CYS A 11 4.632 0.483 -1.347 1.00 0.00 S ATOM 0 H CYS A 11 6.971 -1.186 -0.883 1.00 0.00 H new ATOM 0 HA CYS A 11 5.135 -3.103 -2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.642 -1.110 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.477 -1.632 -1.203 1.00 0.00 H new ATOM 162 N SER A 12 5.500 -1.645 -4.431 1.00 0.00 N ATOM 163 CA SER A 12 6.113 -1.196 -5.713 1.00 0.00 C ATOM 164 C SER A 12 5.125 -0.290 -6.465 1.00 0.00 C ATOM 165 O SER A 12 5.331 0.035 -7.619 1.00 0.00 O ATOM 166 CB SER A 12 6.446 -2.416 -6.574 1.00 0.00 C ATOM 167 OG SER A 12 6.823 -1.982 -7.874 1.00 0.00 O ATOM 0 H SER A 12 4.541 -1.983 -4.513 1.00 0.00 H new ATOM 0 HA SER A 12 7.027 -0.640 -5.504 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.256 -2.987 -6.119 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.583 -3.079 -6.635 1.00 0.00 H new ATOM 0 HG SER A 12 6.440 -1.097 -8.047 1.00 0.00 H new ATOM 173 N SER A 13 4.053 0.121 -5.822 1.00 0.00 N ATOM 174 CA SER A 13 3.051 1.000 -6.489 1.00 0.00 C ATOM 175 C SER A 13 1.915 1.287 -5.503 1.00 0.00 C ATOM 176 O SER A 13 1.811 0.656 -4.468 1.00 0.00 O ATOM 177 CB SER A 13 2.498 0.294 -7.728 1.00 0.00 C ATOM 178 OG SER A 13 1.299 0.935 -8.145 1.00 0.00 O ATOM 0 H SER A 13 3.834 -0.121 -4.856 1.00 0.00 H new ATOM 0 HA SER A 13 3.518 1.936 -6.794 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.234 0.318 -8.532 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.303 -0.755 -7.505 1.00 0.00 H new ATOM 0 HG SER A 13 0.946 0.483 -8.940 1.00 0.00 H new ATOM 184 N ASN A 14 1.072 2.237 -5.811 1.00 0.00 N ATOM 185 CA ASN A 14 -0.057 2.576 -4.891 1.00 0.00 C ATOM 186 C ASN A 14 -0.964 1.357 -4.693 1.00 0.00 C ATOM 187 O ASN A 14 -1.425 1.090 -3.599 1.00 0.00 O ATOM 188 CB ASN A 14 -0.874 3.720 -5.490 1.00 0.00 C ATOM 189 CG ASN A 14 -0.032 4.998 -5.517 1.00 0.00 C ATOM 190 OD1 ASN A 14 0.927 5.126 -4.781 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.354 5.958 -6.341 1.00 0.00 N ATOM 0 H ASN A 14 1.116 2.796 -6.663 1.00 0.00 H new ATOM 0 HA ASN A 14 0.351 2.877 -3.926 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.193 3.462 -6.500 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.778 3.881 -4.902 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.199 6.815 -6.367 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.159 5.851 -6.959 1.00 0.00 H new ATOM 198 N ARG A 15 -1.231 0.623 -5.745 1.00 0.00 N ATOM 199 CA ARG A 15 -2.122 -0.572 -5.625 1.00 0.00 C ATOM 200 C ARG A 15 -1.415 -1.711 -4.882 1.00 0.00 C ATOM 201 O ARG A 15 -2.043 -2.668 -4.470 1.00 0.00 O ATOM 202 CB ARG A 15 -2.530 -1.040 -7.027 1.00 0.00 C ATOM 203 CG ARG A 15 -4.058 -1.058 -7.149 1.00 0.00 C ATOM 204 CD ARG A 15 -4.540 0.265 -7.749 1.00 0.00 C ATOM 205 NE ARG A 15 -5.753 0.017 -8.587 1.00 0.00 N ATOM 206 CZ ARG A 15 -6.909 -0.312 -8.044 1.00 0.00 C ATOM 207 NH1 ARG A 15 -7.048 -0.434 -6.743 1.00 0.00 N ATOM 208 NH2 ARG A 15 -7.939 -0.520 -8.818 1.00 0.00 N ATOM 0 H ARG A 15 -0.870 0.800 -6.682 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.008 -0.293 -5.054 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.105 -0.376 -7.779 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.130 -2.036 -7.218 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.373 -1.891 -7.778 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.510 -1.210 -6.169 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.772 0.974 -6.955 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.751 0.711 -8.354 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.685 0.104 -9.601 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.251 -0.273 -6.128 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.953 -0.690 -6.349 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.844 -0.428 -9.829 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.839 -0.775 -8.412 1.00 0.00 H new ATOM 222 N ASP A 16 -0.127 -1.615 -4.703 1.00 0.00 N ATOM 223 CA ASP A 16 0.611 -2.688 -3.980 1.00 0.00 C ATOM 224 C ASP A 16 0.412 -2.539 -2.461 1.00 0.00 C ATOM 225 O ASP A 16 0.910 -3.338 -1.691 1.00 0.00 O ATOM 226 CB ASP A 16 2.101 -2.574 -4.312 1.00 0.00 C ATOM 227 CG ASP A 16 2.485 -3.635 -5.348 1.00 0.00 C ATOM 228 OD1 ASP A 16 2.467 -4.805 -5.002 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.790 -3.259 -6.467 1.00 0.00 O ATOM 0 H ASP A 16 0.448 -0.837 -5.027 1.00 0.00 H new ATOM 0 HA ASP A 16 0.231 -3.661 -4.291 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.322 -1.579 -4.698 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.695 -2.704 -3.408 1.00 0.00 H new ATOM 234 N CYS A 17 -0.299 -1.524 -2.022 1.00 0.00 N ATOM 235 CA CYS A 17 -0.508 -1.334 -0.556 1.00 0.00 C ATOM 236 C CYS A 17 -1.915 -1.786 -0.163 1.00 0.00 C ATOM 237 O CYS A 17 -2.653 -2.325 -0.966 1.00 0.00 O ATOM 238 CB CYS A 17 -0.331 0.141 -0.209 1.00 0.00 C ATOM 239 SG CYS A 17 1.400 0.603 -0.443 1.00 0.00 S ATOM 0 H CYS A 17 -0.741 -0.823 -2.617 1.00 0.00 H new ATOM 0 HA CYS A 17 0.222 -1.932 -0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.972 0.755 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.632 0.323 0.823 1.00 0.00 H new ATOM 244 N CYS A 18 -2.284 -1.576 1.076 1.00 0.00 N ATOM 245 CA CYS A 18 -3.625 -1.994 1.548 1.00 0.00 C ATOM 246 C CYS A 18 -4.535 -0.767 1.682 1.00 0.00 C ATOM 247 O CYS A 18 -4.176 0.329 1.295 1.00 0.00 O ATOM 248 CB CYS A 18 -3.465 -2.660 2.910 1.00 0.00 C ATOM 249 SG CYS A 18 -3.168 -4.433 2.710 1.00 0.00 S ATOM 0 H CYS A 18 -1.702 -1.127 1.783 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.073 -2.688 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.635 -2.204 3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.362 -2.500 3.509 1.00 0.00 H new ATOM 254 N GLU A 19 -5.711 -0.950 2.225 1.00 0.00 N ATOM 255 CA GLU A 19 -6.660 0.188 2.390 1.00 0.00 C ATOM 256 C GLU A 19 -6.069 1.226 3.341 1.00 0.00 C ATOM 257 O GLU A 19 -6.082 2.413 3.073 1.00 0.00 O ATOM 258 CB GLU A 19 -7.974 -0.340 2.969 1.00 0.00 C ATOM 259 CG GLU A 19 -9.151 0.419 2.355 1.00 0.00 C ATOM 260 CD GLU A 19 -9.452 1.663 3.194 1.00 0.00 C ATOM 261 OE1 GLU A 19 -9.435 1.550 4.408 1.00 0.00 O ATOM 262 OE2 GLU A 19 -9.692 2.705 2.608 1.00 0.00 O ATOM 0 H GLU A 19 -6.056 -1.848 2.564 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.839 0.654 1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.070 -1.406 2.764 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.978 -0.222 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.917 0.707 1.330 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.030 -0.225 2.312 1.00 0.00 H new ATOM 269 N LEU A 20 -5.556 0.780 4.454 1.00 0.00 N ATOM 270 CA LEU A 20 -4.957 1.722 5.450 1.00 0.00 C ATOM 271 C LEU A 20 -3.823 2.531 4.807 1.00 0.00 C ATOM 272 O LEU A 20 -3.458 3.588 5.287 1.00 0.00 O ATOM 273 CB LEU A 20 -4.406 0.928 6.640 1.00 0.00 C ATOM 274 CG LEU A 20 -3.379 -0.106 6.150 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.148 -0.082 7.061 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.004 -1.506 6.177 1.00 0.00 C ATOM 0 H LEU A 20 -5.524 -0.204 4.721 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.731 2.409 5.792 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.940 1.605 7.355 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.221 0.425 7.161 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.081 0.140 5.131 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.422 -0.816 6.711 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.699 0.911 7.040 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.446 -0.324 8.081 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.274 -2.237 5.829 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.305 -1.750 7.196 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.877 -1.527 5.525 1.00 0.00 H new ATOM 288 N THR A 21 -3.271 2.044 3.726 1.00 0.00 N ATOM 289 CA THR A 21 -2.166 2.777 3.046 1.00 0.00 C ATOM 290 C THR A 21 -2.458 2.824 1.540 1.00 0.00 C ATOM 291 O THR A 21 -2.184 1.870 0.841 1.00 0.00 O ATOM 292 CB THR A 21 -0.847 2.037 3.286 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.019 0.658 2.992 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.428 2.202 4.748 1.00 0.00 C ATOM 0 H THR A 21 -3.541 1.165 3.284 1.00 0.00 H new ATOM 0 HA THR A 21 -2.090 3.790 3.441 1.00 0.00 H new ATOM 0 HB THR A 21 -0.073 2.452 2.640 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.416 0.126 3.553 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.511 1.675 4.919 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.296 3.261 4.971 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.200 1.788 5.397 1.00 0.00 H new ATOM 302 N PRO A 22 -3.017 3.920 1.067 1.00 0.00 N ATOM 303 CA PRO A 22 -3.370 4.101 -0.371 1.00 0.00 C ATOM 304 C PRO A 22 -2.209 4.723 -1.158 1.00 0.00 C ATOM 305 O PRO A 22 -2.363 5.077 -2.313 1.00 0.00 O ATOM 306 CB PRO A 22 -4.561 5.047 -0.310 1.00 0.00 C ATOM 307 CG PRO A 22 -4.459 5.820 0.998 1.00 0.00 C ATOM 308 CD PRO A 22 -3.389 5.143 1.858 1.00 0.00 C ATOM 0 HA PRO A 22 -3.589 3.162 -0.880 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.554 5.729 -1.161 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.497 4.490 -0.355 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.195 6.860 0.808 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.419 5.825 1.515 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.530 5.795 2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.774 4.881 2.843 1.00 0.00 H new ATOM 316 N VAL A 23 -1.051 4.856 -0.553 1.00 0.00 N ATOM 317 CA VAL A 23 0.106 5.450 -1.286 1.00 0.00 C ATOM 318 C VAL A 23 1.328 4.554 -1.136 1.00 0.00 C ATOM 319 O VAL A 23 1.492 3.860 -0.151 1.00 0.00 O ATOM 320 CB VAL A 23 0.423 6.836 -0.719 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.526 7.497 -1.552 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.833 7.704 -0.766 1.00 0.00 C ATOM 0 H VAL A 23 -0.861 4.580 0.410 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.152 5.539 -2.341 1.00 0.00 H new ATOM 0 HB VAL A 23 0.761 6.733 0.312 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.748 8.483 -1.145 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.424 6.881 -1.521 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.191 7.598 -2.584 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.608 8.691 -0.362 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.169 7.802 -1.798 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.619 7.239 -0.171 1.00 0.00 H new ATOM 332 N CYS A 24 2.184 4.578 -2.114 1.00 0.00 N ATOM 333 CA CYS A 24 3.414 3.752 -2.067 1.00 0.00 C ATOM 334 C CYS A 24 4.588 4.638 -2.481 1.00 0.00 C ATOM 335 O CYS A 24 4.910 4.749 -3.649 1.00 0.00 O ATOM 336 CB CYS A 24 3.256 2.575 -3.032 1.00 0.00 C ATOM 337 SG CYS A 24 4.761 1.565 -3.046 1.00 0.00 S ATOM 0 H CYS A 24 2.081 5.144 -2.956 1.00 0.00 H new ATOM 0 HA CYS A 24 3.591 3.358 -1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.403 1.965 -2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.049 2.945 -4.036 1.00 0.00 H new ATOM 342 N LYS A 25 5.220 5.273 -1.530 1.00 0.00 N ATOM 343 CA LYS A 25 6.371 6.166 -1.868 1.00 0.00 C ATOM 344 C LYS A 25 7.668 5.544 -1.384 1.00 0.00 C ATOM 345 O LYS A 25 7.734 4.943 -0.333 1.00 0.00 O ATOM 346 CB LYS A 25 6.194 7.533 -1.219 1.00 0.00 C ATOM 347 CG LYS A 25 7.307 8.483 -1.676 1.00 0.00 C ATOM 348 CD LYS A 25 7.406 9.660 -0.704 1.00 0.00 C ATOM 349 CE LYS A 25 6.129 10.498 -0.782 1.00 0.00 C ATOM 350 NZ LYS A 25 6.074 11.429 0.381 1.00 0.00 N ATOM 0 H LYS A 25 4.992 5.214 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 25 6.406 6.288 -2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.221 7.947 -1.484 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.213 7.434 -0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.258 7.952 -1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.099 8.846 -2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.552 9.294 0.312 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.272 10.275 -0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.108 11.062 -1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.254 9.848 -0.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.206 11.999 0.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.075 10.881 1.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.902 12.057 0.362 1.00 0.00 H new ATOM 364 N ARG A 26 8.698 5.704 -2.155 1.00 0.00 N ATOM 365 CA ARG A 26 10.031 5.135 -1.788 1.00 0.00 C ATOM 366 C ARG A 26 9.905 3.618 -1.589 1.00 0.00 C ATOM 367 O ARG A 26 10.634 3.023 -0.819 1.00 0.00 O ATOM 368 CB ARG A 26 10.522 5.780 -0.490 1.00 0.00 C ATOM 369 CG ARG A 26 12.047 5.679 -0.418 1.00 0.00 C ATOM 370 CD ARG A 26 12.485 5.582 1.044 1.00 0.00 C ATOM 371 NE ARG A 26 13.836 6.204 1.201 1.00 0.00 N ATOM 372 CZ ARG A 26 13.994 7.513 1.214 1.00 0.00 C ATOM 373 NH1 ARG A 26 12.972 8.330 1.090 1.00 0.00 N ATOM 374 NH2 ARG A 26 15.193 8.009 1.351 1.00 0.00 N ATOM 0 H ARG A 26 8.680 6.212 -3.039 1.00 0.00 H new ATOM 0 HA ARG A 26 10.744 5.338 -2.587 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.213 6.825 -0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.072 5.282 0.369 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.390 4.804 -0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.502 6.551 -0.888 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.763 6.088 1.685 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.514 4.539 1.358 1.00 0.00 H new ATOM 0 HE ARG A 26 14.653 5.602 1.300 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.030 7.955 0.981 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.121 9.339 1.103 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.995 7.386 1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.328 9.020 1.363 1.00 0.00 H new ATOM 388 N GLY A 27 8.978 2.995 -2.277 1.00 0.00 N ATOM 389 CA GLY A 27 8.790 1.521 -2.130 1.00 0.00 C ATOM 390 C GLY A 27 8.339 1.213 -0.701 1.00 0.00 C ATOM 391 O GLY A 27 8.683 0.192 -0.137 1.00 0.00 O ATOM 0 H GLY A 27 8.343 3.447 -2.935 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.048 1.164 -2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.721 0.999 -2.351 1.00 0.00 H new ATOM 395 N SER A 28 7.569 2.096 -0.116 1.00 0.00 N ATOM 396 CA SER A 28 7.088 1.882 1.271 1.00 0.00 C ATOM 397 C SER A 28 5.639 2.350 1.366 1.00 0.00 C ATOM 398 O SER A 28 5.311 3.470 1.013 1.00 0.00 O ATOM 399 CB SER A 28 7.951 2.686 2.243 1.00 0.00 C ATOM 400 OG SER A 28 9.261 2.135 2.274 1.00 0.00 O ATOM 0 H SER A 28 7.253 2.963 -0.550 1.00 0.00 H new ATOM 0 HA SER A 28 7.154 0.825 1.527 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.991 3.730 1.934 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.512 2.665 3.240 1.00 0.00 H new ATOM 0 HG SER A 28 9.818 2.649 2.895 1.00 0.00 H new ATOM 406 N CYS A 29 4.774 1.494 1.828 1.00 0.00 N ATOM 407 CA CYS A 29 3.335 1.862 1.944 1.00 0.00 C ATOM 408 C CYS A 29 3.155 2.956 2.996 1.00 0.00 C ATOM 409 O CYS A 29 3.792 2.951 4.032 1.00 0.00 O ATOM 410 CB CYS A 29 2.527 0.631 2.354 1.00 0.00 C ATOM 411 SG CYS A 29 2.379 -0.489 0.944 1.00 0.00 S ATOM 0 H CYS A 29 5.002 0.548 2.133 1.00 0.00 H new ATOM 0 HA CYS A 29 2.985 2.231 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.015 0.123 3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.538 0.931 2.700 1.00 0.00 H new ATOM 416 N VAL A 30 2.278 3.888 2.731 1.00 0.00 N ATOM 417 CA VAL A 30 2.023 4.992 3.700 1.00 0.00 C ATOM 418 C VAL A 30 0.576 5.467 3.550 1.00 0.00 C ATOM 419 O VAL A 30 -0.079 5.199 2.552 1.00 0.00 O ATOM 420 CB VAL A 30 2.981 6.162 3.431 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.389 5.783 3.898 1.00 0.00 C ATOM 422 CG2 VAL A 30 3.006 6.488 1.929 1.00 0.00 C ATOM 0 H VAL A 30 1.723 3.931 1.876 1.00 0.00 H new ATOM 0 HA VAL A 30 2.189 4.628 4.714 1.00 0.00 H new ATOM 0 HB VAL A 30 2.637 7.040 3.978 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.071 6.612 3.708 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.372 5.565 4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.728 4.902 3.353 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.688 7.319 1.748 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.344 5.614 1.372 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.004 6.763 1.600 1.00 0.00 H new ATOM 432 N SER A 31 0.072 6.167 4.535 1.00 0.00 N ATOM 433 CA SER A 31 -1.333 6.666 4.472 1.00 0.00 C ATOM 434 C SER A 31 -1.348 8.095 3.914 1.00 0.00 C ATOM 435 O SER A 31 -2.042 8.960 4.415 1.00 0.00 O ATOM 436 CB SER A 31 -1.936 6.657 5.877 1.00 0.00 C ATOM 437 OG SER A 31 -1.185 7.526 6.716 1.00 0.00 O ATOM 0 H SER A 31 0.578 6.415 5.385 1.00 0.00 H new ATOM 0 HA SER A 31 -1.920 6.020 3.819 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.977 6.978 5.841 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.928 5.645 6.282 1.00 0.00 H new ATOM 0 HG SER A 31 -1.570 7.524 7.617 1.00 0.00 H new ATOM 443 N SER A 32 -0.585 8.346 2.879 1.00 0.00 N ATOM 444 CA SER A 32 -0.546 9.715 2.279 1.00 0.00 C ATOM 445 C SER A 32 0.419 9.725 1.092 1.00 0.00 C ATOM 446 O SER A 32 1.228 8.816 1.005 1.00 0.00 O ATOM 447 CB SER A 32 -0.070 10.724 3.326 1.00 0.00 C ATOM 448 OG SER A 32 0.151 11.980 2.700 1.00 0.00 O ATOM 449 OXT SER A 32 0.331 10.639 0.290 1.00 0.00 O ATOM 0 H SER A 32 0.015 7.659 2.422 1.00 0.00 H new ATOM 0 HA SER A 32 -1.546 9.987 1.941 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.814 10.824 4.116 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.848 10.372 3.796 1.00 0.00 H new ATOM 0 HG SER A 32 0.189 11.859 1.728 1.00 0.00 H new TER 455 SER A 32