USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 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+ 159:sc= 0.00533 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0.684 K(o=0.68,f=-4.4!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.288 USER MOD Single : A 14 ASN : amide:sc=-0.00319 K(o=-0.0032,f=-1.7) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0667 USER MOD Single : A 25 LYS NZ :NH3+ -140:sc=-0.00289 (180deg=-0.111) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0153 USER MOD Single : A 31 SER OG : rot 80:sc= 0.536 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -11.829 -8.981 1.214 1.00 0.00 N ATOM 2 CA LEU A 1 -11.788 -7.577 0.718 1.00 0.00 C ATOM 3 C LEU A 1 -10.821 -7.486 -0.467 1.00 0.00 C ATOM 4 O LEU A 1 -9.795 -8.141 -0.493 1.00 0.00 O ATOM 5 CB LEU A 1 -11.312 -6.649 1.851 1.00 0.00 C ATOM 6 CG LEU A 1 -12.255 -5.443 1.989 1.00 0.00 C ATOM 7 CD1 LEU A 1 -12.289 -4.652 0.677 1.00 0.00 C ATOM 8 CD2 LEU A 1 -13.668 -5.926 2.330 1.00 0.00 C ATOM 0 H1 LEU A 1 -12.178 -8.993 2.194 1.00 0.00 H new ATOM 0 H2 LEU A 1 -12.465 -9.543 0.613 1.00 0.00 H new ATOM 0 H3 LEU A 1 -10.873 -9.389 1.182 1.00 0.00 H new ATOM 0 HA LEU A 1 -12.783 -7.271 0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -11.277 -7.200 2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.299 -6.304 1.646 1.00 0.00 H new ATOM 0 HG LEU A 1 -11.889 -4.798 2.788 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -12.960 -3.799 0.784 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -11.286 -4.297 0.440 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -12.646 -5.296 -0.127 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -14.333 -5.067 2.427 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -14.031 -6.578 1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -13.647 -6.477 3.271 1.00 0.00 H new ATOM 22 N LEU A 2 -11.145 -6.681 -1.448 1.00 0.00 N ATOM 23 CA LEU A 2 -10.253 -6.543 -2.636 1.00 0.00 C ATOM 24 C LEU A 2 -9.491 -5.216 -2.552 1.00 0.00 C ATOM 25 O LEU A 2 -9.320 -4.526 -3.541 1.00 0.00 O ATOM 26 CB LEU A 2 -11.096 -6.571 -3.912 1.00 0.00 C ATOM 27 CG LEU A 2 -10.231 -7.031 -5.086 1.00 0.00 C ATOM 28 CD1 LEU A 2 -10.080 -8.552 -5.044 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.899 -6.621 -6.401 1.00 0.00 C ATOM 0 H LEU A 2 -11.992 -6.113 -1.476 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.541 -7.368 -2.654 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.944 -7.244 -3.786 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.503 -5.580 -4.113 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.247 -6.567 -5.017 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.463 -8.880 -5.881 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.606 -8.845 -4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.063 -9.017 -5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.284 -6.948 -7.239 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.883 -7.086 -6.470 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.007 -5.537 -6.432 1.00 0.00 H new ATOM 41 N ALA A 3 -9.034 -4.858 -1.380 1.00 0.00 N ATOM 42 CA ALA A 3 -8.283 -3.578 -1.223 1.00 0.00 C ATOM 43 C ALA A 3 -7.182 -3.753 -0.176 1.00 0.00 C ATOM 44 O ALA A 3 -6.849 -2.832 0.546 1.00 0.00 O ATOM 45 CB ALA A 3 -9.243 -2.474 -0.774 1.00 0.00 C ATOM 0 H ALA A 3 -9.149 -5.399 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.834 -3.304 -2.178 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.694 -1.539 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -10.026 -2.346 -1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.694 -2.749 0.179 1.00 0.00 H new ATOM 51 N CYS A 4 -6.610 -4.928 -0.095 1.00 0.00 N ATOM 52 CA CYS A 4 -5.524 -5.173 0.897 1.00 0.00 C ATOM 53 C CYS A 4 -4.995 -6.596 0.722 1.00 0.00 C ATOM 54 O CYS A 4 -5.535 -7.542 1.265 1.00 0.00 O ATOM 55 CB CYS A 4 -6.071 -4.988 2.320 1.00 0.00 C ATOM 56 SG CYS A 4 -4.760 -5.247 3.554 1.00 0.00 S ATOM 0 H CYS A 4 -6.851 -5.730 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.713 -4.463 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.485 -3.986 2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.886 -5.690 2.495 1.00 0.00 H new ATOM 61 N LEU A 5 -3.936 -6.747 -0.027 1.00 0.00 N ATOM 62 CA LEU A 5 -3.351 -8.102 -0.242 1.00 0.00 C ATOM 63 C LEU A 5 -1.867 -8.076 0.128 1.00 0.00 C ATOM 64 O LEU A 5 -1.072 -8.819 -0.418 1.00 0.00 O ATOM 65 CB LEU A 5 -3.503 -8.499 -1.713 1.00 0.00 C ATOM 66 CG LEU A 5 -2.916 -7.401 -2.605 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.257 -8.034 -3.831 1.00 0.00 C ATOM 68 CD2 LEU A 5 -4.035 -6.460 -3.060 1.00 0.00 C ATOM 0 H LEU A 5 -3.449 -5.987 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.872 -8.827 0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.993 -9.444 -1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.555 -8.652 -1.952 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.171 -6.838 -2.042 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.840 -7.251 -4.465 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.460 -8.704 -3.510 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.001 -8.598 -4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.618 -5.678 -3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.779 -7.025 -3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.506 -6.006 -2.188 1.00 0.00 H new ATOM 80 N PHE A 6 -1.488 -7.222 1.047 1.00 0.00 N ATOM 81 CA PHE A 6 -0.055 -7.140 1.451 1.00 0.00 C ATOM 82 C PHE A 6 0.054 -7.258 2.977 1.00 0.00 C ATOM 83 O PHE A 6 0.394 -8.301 3.502 1.00 0.00 O ATOM 84 CB PHE A 6 0.521 -5.795 0.986 1.00 0.00 C ATOM 85 CG PHE A 6 1.518 -6.018 -0.128 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.078 -6.443 -1.388 1.00 0.00 C ATOM 87 CD2 PHE A 6 2.882 -5.802 0.101 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.003 -6.653 -2.417 1.00 0.00 C ATOM 89 CE2 PHE A 6 3.807 -6.011 -0.929 1.00 0.00 C ATOM 90 CZ PHE A 6 3.367 -6.437 -2.189 1.00 0.00 C ATOM 0 H PHE A 6 -2.112 -6.579 1.534 1.00 0.00 H new ATOM 0 HA PHE A 6 0.507 -7.953 0.991 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.283 -5.145 0.641 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.004 -5.288 1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.026 -6.609 -1.565 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.221 -5.474 1.073 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.664 -6.982 -3.388 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.859 -5.844 -0.752 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.080 -6.599 -2.984 1.00 0.00 H new ATOM 100 N GLY A 7 -0.232 -6.195 3.687 1.00 0.00 N ATOM 101 CA GLY A 7 -0.145 -6.236 5.177 1.00 0.00 C ATOM 102 C GLY A 7 1.295 -5.958 5.616 1.00 0.00 C ATOM 103 O GLY A 7 1.742 -6.436 6.641 1.00 0.00 O ATOM 0 H GLY A 7 -0.523 -5.299 3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.817 -5.496 5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.466 -7.211 5.543 1.00 0.00 H new ATOM 107 N ASN A 8 2.021 -5.186 4.846 1.00 0.00 N ATOM 108 CA ASN A 8 3.433 -4.869 5.212 1.00 0.00 C ATOM 109 C ASN A 8 3.714 -3.394 4.919 1.00 0.00 C ATOM 110 O ASN A 8 2.812 -2.628 4.638 1.00 0.00 O ATOM 111 CB ASN A 8 4.382 -5.744 4.386 1.00 0.00 C ATOM 112 CG ASN A 8 5.596 -6.127 5.235 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.491 -5.329 5.429 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.663 -7.322 5.755 1.00 0.00 N ATOM 0 H ASN A 8 1.694 -4.761 3.978 1.00 0.00 H new ATOM 0 HA ASN A 8 3.588 -5.066 6.273 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.864 -6.642 4.048 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.704 -5.207 3.494 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.467 -7.586 6.324 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.911 -7.992 5.592 1.00 0.00 H new ATOM 121 N GLY A 9 4.960 -2.993 4.981 1.00 0.00 N ATOM 122 CA GLY A 9 5.306 -1.567 4.703 1.00 0.00 C ATOM 123 C GLY A 9 6.194 -1.473 3.458 1.00 0.00 C ATOM 124 O GLY A 9 6.908 -0.506 3.272 1.00 0.00 O ATOM 0 H GLY A 9 5.752 -3.593 5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.396 -0.986 4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.822 -1.136 5.561 1.00 0.00 H new ATOM 128 N ARG A 10 6.149 -2.465 2.601 1.00 0.00 N ATOM 129 CA ARG A 10 6.985 -2.435 1.363 1.00 0.00 C ATOM 130 C ARG A 10 6.086 -2.671 0.148 1.00 0.00 C ATOM 131 O ARG A 10 5.229 -3.535 0.160 1.00 0.00 O ATOM 132 CB ARG A 10 8.060 -3.525 1.432 1.00 0.00 C ATOM 133 CG ARG A 10 7.427 -4.865 1.832 1.00 0.00 C ATOM 134 CD ARG A 10 8.289 -6.026 1.323 1.00 0.00 C ATOM 135 NE ARG A 10 8.722 -6.866 2.483 1.00 0.00 N ATOM 136 CZ ARG A 10 9.701 -6.488 3.281 1.00 0.00 C ATOM 137 NH1 ARG A 10 10.343 -5.357 3.093 1.00 0.00 N ATOM 138 NH2 ARG A 10 10.040 -7.255 4.280 1.00 0.00 N ATOM 0 H ARG A 10 5.567 -3.296 2.708 1.00 0.00 H new ATOM 0 HA ARG A 10 7.473 -1.464 1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 10 8.554 -3.621 0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.826 -3.246 2.155 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.330 -4.921 2.916 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.421 -4.939 1.418 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.724 -6.630 0.613 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.160 -5.642 0.792 1.00 0.00 H new ATOM 0 HE ARG A 10 8.249 -7.752 2.661 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.087 -4.749 2.315 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.097 -5.087 3.725 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.549 -8.136 4.436 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.796 -6.974 4.905 1.00 0.00 H new ATOM 152 N CYS A 11 6.261 -1.897 -0.895 1.00 0.00 N ATOM 153 CA CYS A 11 5.400 -2.066 -2.106 1.00 0.00 C ATOM 154 C CYS A 11 6.157 -1.660 -3.367 1.00 0.00 C ATOM 155 O CYS A 11 7.302 -1.252 -3.327 1.00 0.00 O ATOM 156 CB CYS A 11 4.152 -1.181 -1.992 1.00 0.00 C ATOM 157 SG CYS A 11 4.610 0.490 -1.454 1.00 0.00 S ATOM 0 H CYS A 11 6.961 -1.158 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 11 5.116 -3.116 -2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.643 -1.133 -2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.451 -1.619 -1.282 1.00 0.00 H new ATOM 162 N SER A 12 5.493 -1.752 -4.487 1.00 0.00 N ATOM 163 CA SER A 12 6.113 -1.357 -5.784 1.00 0.00 C ATOM 164 C SER A 12 5.157 -0.428 -6.550 1.00 0.00 C ATOM 165 O SER A 12 5.379 -0.117 -7.703 1.00 0.00 O ATOM 166 CB SER A 12 6.386 -2.608 -6.620 1.00 0.00 C ATOM 167 OG SER A 12 6.824 -3.657 -5.767 1.00 0.00 O ATOM 0 H SER A 12 4.533 -2.089 -4.559 1.00 0.00 H new ATOM 0 HA SER A 12 7.050 -0.835 -5.593 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.483 -2.909 -7.151 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.144 -2.397 -7.374 1.00 0.00 H new ATOM 0 HG SER A 12 6.998 -4.461 -6.300 1.00 0.00 H new ATOM 173 N SER A 13 4.092 0.017 -5.916 1.00 0.00 N ATOM 174 CA SER A 13 3.122 0.920 -6.594 1.00 0.00 C ATOM 175 C SER A 13 2.002 1.264 -5.608 1.00 0.00 C ATOM 176 O SER A 13 1.872 0.646 -4.569 1.00 0.00 O ATOM 177 CB SER A 13 2.540 0.212 -7.818 1.00 0.00 C ATOM 178 OG SER A 13 1.351 0.874 -8.232 1.00 0.00 O ATOM 0 H SER A 13 3.859 -0.213 -4.950 1.00 0.00 H new ATOM 0 HA SER A 13 3.620 1.834 -6.917 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.268 0.209 -8.629 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.324 -0.830 -7.580 1.00 0.00 H new ATOM 0 HG SER A 13 0.980 0.420 -9.017 1.00 0.00 H new ATOM 184 N ASN A 14 1.204 2.253 -5.919 1.00 0.00 N ATOM 185 CA ASN A 14 0.098 2.653 -4.996 1.00 0.00 C ATOM 186 C ASN A 14 -0.860 1.476 -4.777 1.00 0.00 C ATOM 187 O ASN A 14 -1.286 1.214 -3.667 1.00 0.00 O ATOM 188 CB ASN A 14 -0.672 3.827 -5.605 1.00 0.00 C ATOM 189 CG ASN A 14 -0.101 5.143 -5.074 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.097 5.286 -4.930 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.914 6.119 -4.774 1.00 0.00 N ATOM 0 H ASN A 14 1.271 2.803 -6.775 1.00 0.00 H new ATOM 0 HA ASN A 14 0.525 2.948 -4.037 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.598 3.799 -6.692 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.730 3.750 -5.355 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.543 7.001 -4.419 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.920 6.000 -4.894 1.00 0.00 H new ATOM 198 N ARG A 15 -1.211 0.774 -5.826 1.00 0.00 N ATOM 199 CA ARG A 15 -2.152 -0.379 -5.683 1.00 0.00 C ATOM 200 C ARG A 15 -1.476 -1.556 -4.968 1.00 0.00 C ATOM 201 O ARG A 15 -2.129 -2.513 -4.594 1.00 0.00 O ATOM 202 CB ARG A 15 -2.629 -0.818 -7.073 1.00 0.00 C ATOM 203 CG ARG A 15 -4.127 -0.538 -7.227 1.00 0.00 C ATOM 204 CD ARG A 15 -4.738 -1.551 -8.195 1.00 0.00 C ATOM 205 NE ARG A 15 -6.228 -1.528 -8.065 1.00 0.00 N ATOM 206 CZ ARG A 15 -6.983 -2.444 -8.639 1.00 0.00 C ATOM 207 NH1 ARG A 15 -6.464 -3.416 -9.354 1.00 0.00 N ATOM 208 NH2 ARG A 15 -8.279 -2.382 -8.496 1.00 0.00 N ATOM 0 H ARG A 15 -0.886 0.950 -6.777 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.004 -0.062 -5.081 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.070 -0.286 -7.843 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.433 -1.881 -7.215 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.621 -0.602 -6.258 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.282 0.475 -7.598 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.448 -1.313 -9.218 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.359 -2.550 -7.980 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.670 -0.787 -7.520 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.453 -3.475 -9.476 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.072 -4.111 -9.787 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.696 -1.631 -7.946 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.875 -3.084 -8.935 1.00 0.00 H new ATOM 222 N ASP A 16 -0.186 -1.497 -4.771 1.00 0.00 N ATOM 223 CA ASP A 16 0.521 -2.612 -4.076 1.00 0.00 C ATOM 224 C ASP A 16 0.342 -2.486 -2.553 1.00 0.00 C ATOM 225 O ASP A 16 0.836 -3.308 -1.802 1.00 0.00 O ATOM 226 CB ASP A 16 2.011 -2.543 -4.420 1.00 0.00 C ATOM 227 CG ASP A 16 2.361 -3.630 -5.441 1.00 0.00 C ATOM 228 OD1 ASP A 16 1.533 -3.900 -6.296 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.450 -4.172 -5.350 1.00 0.00 O ATOM 0 H ASP A 16 0.410 -0.722 -5.062 1.00 0.00 H new ATOM 0 HA ASP A 16 0.103 -3.565 -4.402 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.255 -1.560 -4.824 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.608 -2.674 -3.517 1.00 0.00 H new ATOM 234 N CYS A 17 -0.342 -1.466 -2.088 1.00 0.00 N ATOM 235 CA CYS A 17 -0.528 -1.296 -0.617 1.00 0.00 C ATOM 236 C CYS A 17 -1.930 -1.749 -0.206 1.00 0.00 C ATOM 237 O CYS A 17 -2.680 -2.279 -1.003 1.00 0.00 O ATOM 238 CB CYS A 17 -0.340 0.175 -0.254 1.00 0.00 C ATOM 239 SG CYS A 17 1.390 0.634 -0.502 1.00 0.00 S ATOM 0 H CYS A 17 -0.777 -0.747 -2.666 1.00 0.00 H new ATOM 0 HA CYS A 17 0.207 -1.904 -0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.986 0.799 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.628 0.345 0.783 1.00 0.00 H new ATOM 244 N CYS A 18 -2.278 -1.554 1.042 1.00 0.00 N ATOM 245 CA CYS A 18 -3.612 -1.975 1.531 1.00 0.00 C ATOM 246 C CYS A 18 -4.540 -0.760 1.627 1.00 0.00 C ATOM 247 O CYS A 18 -4.189 0.335 1.228 1.00 0.00 O ATOM 248 CB CYS A 18 -3.441 -2.594 2.916 1.00 0.00 C ATOM 249 SG CYS A 18 -3.113 -4.368 2.777 1.00 0.00 S ATOM 0 H CYS A 18 -1.683 -1.116 1.745 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.049 -2.698 0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.620 -2.106 3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.341 -2.429 3.509 1.00 0.00 H new ATOM 254 N GLU A 19 -5.722 -0.951 2.157 1.00 0.00 N ATOM 255 CA GLU A 19 -6.688 0.177 2.289 1.00 0.00 C ATOM 256 C GLU A 19 -6.112 1.239 3.223 1.00 0.00 C ATOM 257 O GLU A 19 -6.102 2.415 2.914 1.00 0.00 O ATOM 258 CB GLU A 19 -8.001 -0.353 2.867 1.00 0.00 C ATOM 259 CG GLU A 19 -9.178 0.399 2.244 1.00 0.00 C ATOM 260 CD GLU A 19 -10.468 -0.393 2.473 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.511 -1.544 2.072 1.00 0.00 O ATOM 262 OE2 GLU A 19 -11.389 0.166 3.044 1.00 0.00 O ATOM 0 H GLU A 19 -6.060 -1.848 2.506 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.869 0.620 1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.093 -1.421 2.668 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.009 -0.229 3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.265 1.391 2.686 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.010 0.540 1.176 1.00 0.00 H new ATOM 269 N LEU A 20 -5.639 0.823 4.365 1.00 0.00 N ATOM 270 CA LEU A 20 -5.057 1.790 5.346 1.00 0.00 C ATOM 271 C LEU A 20 -3.879 2.544 4.714 1.00 0.00 C ATOM 272 O LEU A 20 -3.504 3.610 5.166 1.00 0.00 O ATOM 273 CB LEU A 20 -4.580 1.033 6.590 1.00 0.00 C ATOM 274 CG LEU A 20 -3.603 -0.083 6.181 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.178 0.308 6.581 1.00 0.00 C ATOM 276 CD2 LEU A 20 -3.983 -1.387 6.890 1.00 0.00 C ATOM 0 H LEU A 20 -5.629 -0.152 4.665 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.823 2.511 5.630 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.092 1.721 7.280 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.434 0.606 7.116 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.655 -0.224 5.101 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.488 -0.484 6.290 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.900 1.234 6.078 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.130 0.453 7.660 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.289 -2.175 6.598 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.934 -1.242 7.969 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.996 -1.673 6.608 1.00 0.00 H new ATOM 288 N THR A 21 -3.304 2.006 3.670 1.00 0.00 N ATOM 289 CA THR A 21 -2.161 2.689 2.996 1.00 0.00 C ATOM 290 C THR A 21 -2.473 2.788 1.495 1.00 0.00 C ATOM 291 O THR A 21 -2.255 1.840 0.770 1.00 0.00 O ATOM 292 CB THR A 21 -0.882 1.870 3.196 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.207 0.488 3.238 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.205 2.278 4.506 1.00 0.00 C ATOM 0 H THR A 21 -3.579 1.117 3.253 1.00 0.00 H new ATOM 0 HA THR A 21 -2.017 3.683 3.419 1.00 0.00 H new ATOM 0 HB THR A 21 -0.200 2.059 2.367 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.389 -0.037 3.364 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.704 1.693 4.643 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.048 3.338 4.470 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.884 2.095 5.339 1.00 0.00 H new ATOM 302 N PRO A 22 -2.990 3.919 1.060 1.00 0.00 N ATOM 303 CA PRO A 22 -3.360 4.156 -0.364 1.00 0.00 C ATOM 304 C PRO A 22 -2.201 4.785 -1.145 1.00 0.00 C ATOM 305 O PRO A 22 -2.368 5.197 -2.278 1.00 0.00 O ATOM 306 CB PRO A 22 -4.530 5.124 -0.247 1.00 0.00 C ATOM 307 CG PRO A 22 -4.387 5.848 1.086 1.00 0.00 C ATOM 308 CD PRO A 22 -3.291 5.138 1.885 1.00 0.00 C ATOM 0 HA PRO A 22 -3.604 3.241 -0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.525 5.835 -1.073 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.478 4.588 -0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.127 6.895 0.927 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.330 5.833 1.633 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.410 5.768 2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.632 4.872 2.885 1.00 0.00 H new ATOM 316 N VAL A 23 -1.030 4.865 -0.557 1.00 0.00 N ATOM 317 CA VAL A 23 0.127 5.469 -1.282 1.00 0.00 C ATOM 318 C VAL A 23 1.344 4.564 -1.162 1.00 0.00 C ATOM 319 O VAL A 23 1.532 3.877 -0.178 1.00 0.00 O ATOM 320 CB VAL A 23 0.453 6.836 -0.679 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.543 7.523 -1.506 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.802 7.703 -0.680 1.00 0.00 C ATOM 0 H VAL A 23 -0.829 4.539 0.388 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.134 5.585 -2.334 1.00 0.00 H new ATOM 0 HB VAL A 23 0.807 6.701 0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.771 8.496 -1.071 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.442 6.907 -1.507 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.194 7.656 -2.530 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.571 8.678 -0.250 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.154 7.832 -1.703 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.578 7.220 -0.087 1.00 0.00 H new ATOM 332 N CYS A 24 2.170 4.575 -2.165 1.00 0.00 N ATOM 333 CA CYS A 24 3.394 3.739 -2.148 1.00 0.00 C ATOM 334 C CYS A 24 4.567 4.618 -2.576 1.00 0.00 C ATOM 335 O CYS A 24 4.872 4.732 -3.749 1.00 0.00 O ATOM 336 CB CYS A 24 3.209 2.574 -3.122 1.00 0.00 C ATOM 337 SG CYS A 24 4.702 1.549 -3.169 1.00 0.00 S ATOM 0 H CYS A 24 2.046 5.136 -3.008 1.00 0.00 H new ATOM 0 HA CYS A 24 3.585 3.334 -1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.354 1.970 -2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.991 2.956 -4.119 1.00 0.00 H new ATOM 342 N LYS A 25 5.219 5.243 -1.633 1.00 0.00 N ATOM 343 CA LYS A 25 6.373 6.127 -1.985 1.00 0.00 C ATOM 344 C LYS A 25 7.654 5.537 -1.427 1.00 0.00 C ATOM 345 O LYS A 25 7.680 4.958 -0.362 1.00 0.00 O ATOM 346 CB LYS A 25 6.166 7.528 -1.417 1.00 0.00 C ATOM 347 CG LYS A 25 7.302 8.454 -1.869 1.00 0.00 C ATOM 348 CD LYS A 25 7.101 8.833 -3.338 1.00 0.00 C ATOM 349 CE LYS A 25 6.028 9.918 -3.444 1.00 0.00 C ATOM 350 NZ LYS A 25 6.613 11.235 -3.063 1.00 0.00 N ATOM 0 H LYS A 25 5.006 5.182 -0.637 1.00 0.00 H new ATOM 0 HA LYS A 25 6.443 6.196 -3.071 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.208 7.926 -1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.132 7.486 -0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.321 9.351 -1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.263 7.957 -1.739 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.038 9.191 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.804 7.956 -3.913 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.639 9.962 -4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.188 9.679 -2.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.924 11.770 -2.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.477 11.083 -2.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.847 11.772 -3.922 1.00 0.00 H new ATOM 364 N ARG A 26 8.718 5.695 -2.155 1.00 0.00 N ATOM 365 CA ARG A 26 10.037 5.150 -1.713 1.00 0.00 C ATOM 366 C ARG A 26 9.922 3.632 -1.523 1.00 0.00 C ATOM 367 O ARG A 26 10.620 3.044 -0.719 1.00 0.00 O ATOM 368 CB ARG A 26 10.443 5.802 -0.390 1.00 0.00 C ATOM 369 CG ARG A 26 11.963 5.735 -0.237 1.00 0.00 C ATOM 370 CD ARG A 26 12.371 6.343 1.107 1.00 0.00 C ATOM 371 NE ARG A 26 12.681 7.795 0.923 1.00 0.00 N ATOM 372 CZ ARG A 26 13.327 8.482 1.845 1.00 0.00 C ATOM 373 NH1 ARG A 26 13.729 7.923 2.964 1.00 0.00 N ATOM 374 NH2 ARG A 26 13.575 9.747 1.640 1.00 0.00 N ATOM 0 H ARG A 26 8.736 6.184 -3.050 1.00 0.00 H new ATOM 0 HA ARG A 26 10.792 5.366 -2.469 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.109 6.839 -0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.960 5.292 0.443 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.299 4.700 -0.296 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.445 6.274 -1.053 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.567 6.221 1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.242 5.822 1.505 1.00 0.00 H new ATOM 0 HE ARG A 26 12.386 8.264 0.066 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.543 6.935 3.136 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.227 8.477 3.661 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.270 10.193 0.775 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.074 10.290 2.345 1.00 0.00 H new ATOM 388 N GLY A 27 9.035 2.998 -2.255 1.00 0.00 N ATOM 389 CA GLY A 27 8.857 1.521 -2.119 1.00 0.00 C ATOM 390 C GLY A 27 8.374 1.202 -0.703 1.00 0.00 C ATOM 391 O GLY A 27 8.697 0.172 -0.143 1.00 0.00 O ATOM 0 H GLY A 27 8.427 3.444 -2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.136 1.160 -2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.798 1.009 -2.319 1.00 0.00 H new ATOM 395 N SER A 28 7.602 2.087 -0.124 1.00 0.00 N ATOM 396 CA SER A 28 7.094 1.865 1.251 1.00 0.00 C ATOM 397 C SER A 28 5.648 2.342 1.326 1.00 0.00 C ATOM 398 O SER A 28 5.326 3.457 0.949 1.00 0.00 O ATOM 399 CB SER A 28 7.947 2.653 2.243 1.00 0.00 C ATOM 400 OG SER A 28 9.274 2.754 1.744 1.00 0.00 O ATOM 0 H SER A 28 7.303 2.961 -0.556 1.00 0.00 H new ATOM 0 HA SER A 28 7.145 0.805 1.499 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.526 3.647 2.393 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.948 2.157 3.214 1.00 0.00 H new ATOM 0 HG SER A 28 9.824 3.261 2.377 1.00 0.00 H new ATOM 406 N CYS A 29 4.777 1.498 1.797 1.00 0.00 N ATOM 407 CA CYS A 29 3.338 1.869 1.898 1.00 0.00 C ATOM 408 C CYS A 29 3.147 2.956 2.955 1.00 0.00 C ATOM 409 O CYS A 29 3.805 2.967 3.979 1.00 0.00 O ATOM 410 CB CYS A 29 2.524 0.637 2.292 1.00 0.00 C ATOM 411 SG CYS A 29 2.380 -0.468 0.870 1.00 0.00 S ATOM 0 H CYS A 29 5.001 0.557 2.120 1.00 0.00 H new ATOM 0 HA CYS A 29 3.000 2.246 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.006 0.119 3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.534 0.936 2.635 1.00 0.00 H new ATOM 416 N VAL A 30 2.237 3.862 2.712 1.00 0.00 N ATOM 417 CA VAL A 30 1.970 4.954 3.688 1.00 0.00 C ATOM 418 C VAL A 30 0.504 5.380 3.573 1.00 0.00 C ATOM 419 O VAL A 30 -0.167 5.074 2.598 1.00 0.00 O ATOM 420 CB VAL A 30 2.885 6.147 3.393 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.342 5.741 3.621 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.704 6.589 1.940 1.00 0.00 C ATOM 0 H VAL A 30 1.663 3.890 1.870 1.00 0.00 H new ATOM 0 HA VAL A 30 2.168 4.600 4.700 1.00 0.00 H new ATOM 0 HB VAL A 30 2.626 6.972 4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.993 6.590 3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.475 5.429 4.657 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.598 4.915 2.958 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.356 7.438 1.734 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.960 5.765 1.274 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.667 6.880 1.775 1.00 0.00 H new ATOM 432 N SER A 31 0.002 6.078 4.562 1.00 0.00 N ATOM 433 CA SER A 31 -1.422 6.525 4.528 1.00 0.00 C ATOM 434 C SER A 31 -1.506 7.959 3.995 1.00 0.00 C ATOM 435 O SER A 31 -2.380 8.716 4.374 1.00 0.00 O ATOM 436 CB SER A 31 -2.000 6.477 5.942 1.00 0.00 C ATOM 437 OG SER A 31 -3.420 6.448 5.868 1.00 0.00 O ATOM 0 H SER A 31 0.521 6.358 5.394 1.00 0.00 H new ATOM 0 HA SER A 31 -1.990 5.865 3.873 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.634 5.595 6.467 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.672 7.347 6.511 1.00 0.00 H new ATOM 0 HG SER A 31 -3.718 5.538 5.662 1.00 0.00 H new ATOM 443 N SER A 32 -0.609 8.335 3.117 1.00 0.00 N ATOM 444 CA SER A 32 -0.633 9.720 2.552 1.00 0.00 C ATOM 445 C SER A 32 0.526 9.890 1.568 1.00 0.00 C ATOM 446 O SER A 32 1.635 9.525 1.920 1.00 0.00 O ATOM 447 CB SER A 32 -0.495 10.743 3.684 1.00 0.00 C ATOM 448 OG SER A 32 -1.314 11.870 3.400 1.00 0.00 O ATOM 449 OXT SER A 32 0.285 10.386 0.480 1.00 0.00 O ATOM 0 H SER A 32 0.142 7.740 2.766 1.00 0.00 H new ATOM 0 HA SER A 32 -1.578 9.881 2.034 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.789 10.295 4.633 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.545 11.051 3.786 1.00 0.00 H new ATOM 0 HG SER A 32 -1.230 12.526 4.123 1.00 0.00 H new TER 455 SER A 32