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+ -123:sc= -0.176 (180deg=-1.53!) USER MOD Single : A 8 ASN : amide:sc= -0.064 K(o=-0.064,f=-1.2) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.228 USER MOD Single : A 14 ASN : amide:sc= 0.135 K(o=0.14,f=-3.1) USER MOD Single : A 21 THR OG1 : rot -160:sc= -0.689 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= 0.065 USER MOD Single : A 32 SER OG : rot 180:sc= -0.197 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.476 -7.872 -2.384 1.00 0.00 N ATOM 2 CA LEU A 1 -12.683 -6.671 -1.996 1.00 0.00 C ATOM 3 C LEU A 1 -11.282 -6.767 -2.604 1.00 0.00 C ATOM 4 O LEU A 1 -10.539 -7.690 -2.327 1.00 0.00 O ATOM 5 CB LEU A 1 -12.574 -6.604 -0.471 1.00 0.00 C ATOM 6 CG LEU A 1 -13.763 -5.826 0.092 1.00 0.00 C ATOM 7 CD1 LEU A 1 -14.915 -6.790 0.381 1.00 0.00 C ATOM 8 CD2 LEU A 1 -13.347 -5.126 1.388 1.00 0.00 C ATOM 0 H1 LEU A 1 -14.344 -7.572 -2.873 1.00 0.00 H new ATOM 0 H2 LEU A 1 -12.911 -8.471 -3.019 1.00 0.00 H new ATOM 0 H3 LEU A 1 -13.728 -8.412 -1.532 1.00 0.00 H new ATOM 0 HA LEU A 1 -13.178 -5.773 -2.365 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -12.554 -7.610 -0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -11.640 -6.120 -0.184 1.00 0.00 H new ATOM 0 HG LEU A 1 -14.087 -5.082 -0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -15.762 -6.234 0.782 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -15.212 -7.289 -0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -14.592 -7.535 1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -14.195 -4.571 1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -13.023 -5.870 2.115 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.527 -4.438 1.183 1.00 0.00 H new ATOM 22 N LEU A 2 -10.919 -5.818 -3.428 1.00 0.00 N ATOM 23 CA LEU A 2 -9.567 -5.842 -4.060 1.00 0.00 C ATOM 24 C LEU A 2 -8.828 -4.541 -3.733 1.00 0.00 C ATOM 25 O LEU A 2 -8.768 -3.632 -4.539 1.00 0.00 O ATOM 26 CB LEU A 2 -9.717 -5.980 -5.577 1.00 0.00 C ATOM 27 CG LEU A 2 -8.516 -6.741 -6.143 1.00 0.00 C ATOM 28 CD1 LEU A 2 -8.737 -8.245 -5.974 1.00 0.00 C ATOM 29 CD2 LEU A 2 -8.363 -6.414 -7.630 1.00 0.00 C ATOM 0 H LEU A 2 -11.504 -5.025 -3.691 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.998 -6.688 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.640 -6.508 -5.815 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.786 -4.994 -6.037 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.614 -6.445 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.881 -8.786 -6.377 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.849 -8.480 -4.915 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.639 -8.543 -6.509 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.508 -6.955 -8.035 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.266 -6.711 -8.163 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.206 -5.342 -7.753 1.00 0.00 H new ATOM 41 N ALA A 3 -8.267 -4.449 -2.553 1.00 0.00 N ATOM 42 CA ALA A 3 -7.530 -3.209 -2.166 1.00 0.00 C ATOM 43 C ALA A 3 -6.651 -3.491 -0.945 1.00 0.00 C ATOM 44 O ALA A 3 -6.400 -2.617 -0.139 1.00 0.00 O ATOM 45 CB ALA A 3 -8.532 -2.103 -1.830 1.00 0.00 C ATOM 0 H ALA A 3 -8.288 -5.180 -1.842 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.901 -2.890 -2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.994 -1.198 -1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.154 -1.898 -2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.163 -2.423 -1.001 1.00 0.00 H new ATOM 51 N CYS A 4 -6.178 -4.704 -0.814 1.00 0.00 N ATOM 52 CA CYS A 4 -5.307 -5.056 0.345 1.00 0.00 C ATOM 53 C CYS A 4 -4.866 -6.513 0.216 1.00 0.00 C ATOM 54 O CYS A 4 -5.567 -7.423 0.617 1.00 0.00 O ATOM 55 CB CYS A 4 -6.079 -4.861 1.658 1.00 0.00 C ATOM 56 SG CYS A 4 -5.026 -5.248 3.090 1.00 0.00 S ATOM 0 H CYS A 4 -6.359 -5.469 -1.464 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.431 -4.407 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.432 -3.832 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.961 -5.502 1.665 1.00 0.00 H new ATOM 61 N LEU A 5 -3.704 -6.729 -0.334 1.00 0.00 N ATOM 62 CA LEU A 5 -3.191 -8.117 -0.491 1.00 0.00 C ATOM 63 C LEU A 5 -1.778 -8.202 0.093 1.00 0.00 C ATOM 64 O LEU A 5 -0.986 -9.036 -0.306 1.00 0.00 O ATOM 65 CB LEU A 5 -3.151 -8.479 -1.978 1.00 0.00 C ATOM 66 CG LEU A 5 -2.351 -7.422 -2.742 1.00 0.00 C ATOM 67 CD1 LEU A 5 -1.583 -8.088 -3.885 1.00 0.00 C ATOM 68 CD2 LEU A 5 -3.308 -6.373 -3.316 1.00 0.00 C ATOM 0 H LEU A 5 -3.084 -5.998 -0.684 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.846 -8.812 0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.696 -9.461 -2.112 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.164 -8.540 -2.375 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.647 -6.941 -2.063 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.014 -7.334 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.901 -8.835 -3.479 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.287 -8.570 -4.564 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.738 -5.620 -3.860 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.012 -6.855 -3.994 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.855 -5.896 -2.503 1.00 0.00 H new ATOM 80 N PHE A 6 -1.453 -7.343 1.030 1.00 0.00 N ATOM 81 CA PHE A 6 -0.089 -7.370 1.631 1.00 0.00 C ATOM 82 C PHE A 6 -0.187 -7.184 3.150 1.00 0.00 C ATOM 83 O PHE A 6 -0.072 -8.130 3.907 1.00 0.00 O ATOM 84 CB PHE A 6 0.745 -6.236 1.018 1.00 0.00 C ATOM 85 CG PHE A 6 1.915 -6.808 0.251 1.00 0.00 C ATOM 86 CD1 PHE A 6 3.022 -7.319 0.941 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.894 -6.826 -1.148 1.00 0.00 C ATOM 88 CE1 PHE A 6 4.105 -7.849 0.231 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.977 -7.357 -1.858 1.00 0.00 C ATOM 90 CZ PHE A 6 4.083 -7.868 -1.169 1.00 0.00 C ATOM 0 H PHE A 6 -2.076 -6.626 1.402 1.00 0.00 H new ATOM 0 HA PHE A 6 0.387 -8.329 1.426 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.124 -5.635 0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.105 -5.573 1.804 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.039 -7.304 2.021 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.042 -6.430 -1.680 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.958 -8.244 0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.959 -7.372 -2.938 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.919 -8.277 -1.717 1.00 0.00 H new ATOM 100 N GLY A 7 -0.390 -5.970 3.597 1.00 0.00 N ATOM 101 CA GLY A 7 -0.485 -5.711 5.063 1.00 0.00 C ATOM 102 C GLY A 7 0.913 -5.426 5.622 1.00 0.00 C ATOM 103 O GLY A 7 1.194 -5.696 6.774 1.00 0.00 O ATOM 0 H GLY A 7 -0.494 -5.145 3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.144 -4.863 5.252 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.922 -6.573 5.568 1.00 0.00 H new ATOM 107 N ASN A 8 1.789 -4.886 4.811 1.00 0.00 N ATOM 108 CA ASN A 8 3.172 -4.582 5.286 1.00 0.00 C ATOM 109 C ASN A 8 3.532 -3.138 4.923 1.00 0.00 C ATOM 110 O ASN A 8 2.674 -2.344 4.588 1.00 0.00 O ATOM 111 CB ASN A 8 4.161 -5.543 4.617 1.00 0.00 C ATOM 112 CG ASN A 8 5.264 -5.917 5.609 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.377 -5.445 5.505 1.00 0.00 O ATOM 114 ND2 ASN A 8 4.998 -6.754 6.575 1.00 0.00 N ATOM 0 H ASN A 8 1.604 -4.642 3.838 1.00 0.00 H new ATOM 0 HA ASN A 8 3.222 -4.704 6.368 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.641 -6.440 4.281 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.596 -5.076 3.733 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.726 -7.011 7.242 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.063 -7.151 6.663 1.00 0.00 H new ATOM 121 N GLY A 9 4.796 -2.793 4.988 1.00 0.00 N ATOM 122 CA GLY A 9 5.215 -1.401 4.649 1.00 0.00 C ATOM 123 C GLY A 9 6.145 -1.411 3.429 1.00 0.00 C ATOM 124 O GLY A 9 6.911 -0.489 3.222 1.00 0.00 O ATOM 0 H GLY A 9 5.554 -3.418 5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.337 -0.789 4.441 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.724 -0.949 5.500 1.00 0.00 H new ATOM 128 N ARG A 10 6.078 -2.440 2.620 1.00 0.00 N ATOM 129 CA ARG A 10 6.951 -2.509 1.410 1.00 0.00 C ATOM 130 C ARG A 10 6.075 -2.744 0.178 1.00 0.00 C ATOM 131 O ARG A 10 5.222 -3.612 0.176 1.00 0.00 O ATOM 132 CB ARG A 10 7.944 -3.663 1.561 1.00 0.00 C ATOM 133 CG ARG A 10 8.708 -3.509 2.880 1.00 0.00 C ATOM 134 CD ARG A 10 10.151 -3.989 2.699 1.00 0.00 C ATOM 135 NE ARG A 10 10.280 -5.389 3.209 1.00 0.00 N ATOM 136 CZ ARG A 10 10.360 -5.647 4.499 1.00 0.00 C ATOM 137 NH1 ARG A 10 10.328 -4.689 5.397 1.00 0.00 N ATOM 138 NH2 ARG A 10 10.472 -6.886 4.895 1.00 0.00 N ATOM 0 H ARG A 10 5.454 -3.237 2.747 1.00 0.00 H new ATOM 0 HA ARG A 10 7.502 -1.575 1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.416 -4.616 1.543 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.641 -3.669 0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.698 -2.466 3.198 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.218 -4.086 3.665 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.430 -3.947 1.646 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.834 -3.331 3.236 1.00 0.00 H new ATOM 0 HE ARG A 10 10.307 -6.162 2.544 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.239 -3.717 5.102 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.392 -4.918 6.389 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.497 -7.640 4.209 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.535 -7.100 5.890 1.00 0.00 H new ATOM 152 N CYS A 11 6.263 -1.967 -0.861 1.00 0.00 N ATOM 153 CA CYS A 11 5.420 -2.139 -2.084 1.00 0.00 C ATOM 154 C CYS A 11 6.189 -1.734 -3.338 1.00 0.00 C ATOM 155 O CYS A 11 7.329 -1.315 -3.288 1.00 0.00 O ATOM 156 CB CYS A 11 4.170 -1.255 -1.985 1.00 0.00 C ATOM 157 SG CYS A 11 4.630 0.424 -1.471 1.00 0.00 S ATOM 0 H CYS A 11 6.960 -1.225 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 11 5.142 -3.191 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.662 -1.222 -2.949 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.468 -1.683 -1.269 1.00 0.00 H new ATOM 162 N SER A 12 5.536 -1.838 -4.463 1.00 0.00 N ATOM 163 CA SER A 12 6.162 -1.445 -5.759 1.00 0.00 C ATOM 164 C SER A 12 5.199 -0.536 -6.539 1.00 0.00 C ATOM 165 O SER A 12 5.424 -0.232 -7.695 1.00 0.00 O ATOM 166 CB SER A 12 6.461 -2.699 -6.582 1.00 0.00 C ATOM 167 OG SER A 12 7.696 -3.256 -6.156 1.00 0.00 O ATOM 0 H SER A 12 4.580 -2.184 -4.541 1.00 0.00 H new ATOM 0 HA SER A 12 7.091 -0.908 -5.566 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.659 -3.427 -6.461 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.508 -2.450 -7.642 1.00 0.00 H new ATOM 0 HG SER A 12 7.890 -4.061 -6.680 1.00 0.00 H new ATOM 173 N SER A 13 4.124 -0.099 -5.916 1.00 0.00 N ATOM 174 CA SER A 13 3.146 0.784 -6.607 1.00 0.00 C ATOM 175 C SER A 13 2.031 1.139 -5.619 1.00 0.00 C ATOM 176 O SER A 13 1.890 0.515 -4.585 1.00 0.00 O ATOM 177 CB SER A 13 2.563 0.047 -7.813 1.00 0.00 C ATOM 178 OG SER A 13 1.348 0.669 -8.214 1.00 0.00 O ATOM 0 H SER A 13 3.888 -0.323 -4.949 1.00 0.00 H new ATOM 0 HA SER A 13 3.634 1.695 -6.953 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.277 0.056 -8.637 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.382 -0.998 -7.560 1.00 0.00 H new ATOM 0 HG SER A 13 0.978 0.195 -8.988 1.00 0.00 H new ATOM 184 N ASN A 14 1.251 2.145 -5.920 1.00 0.00 N ATOM 185 CA ASN A 14 0.152 2.557 -4.994 1.00 0.00 C ATOM 186 C ASN A 14 -0.822 1.394 -4.767 1.00 0.00 C ATOM 187 O ASN A 14 -1.254 1.147 -3.656 1.00 0.00 O ATOM 188 CB ASN A 14 -0.606 3.739 -5.601 1.00 0.00 C ATOM 189 CG ASN A 14 0.326 4.948 -5.718 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.368 4.995 -5.095 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.010 5.939 -6.498 1.00 0.00 N ATOM 0 H ASN A 14 1.328 2.702 -6.771 1.00 0.00 H new ATOM 0 HA ASN A 14 0.588 2.845 -4.037 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.992 3.469 -6.584 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.465 3.990 -4.979 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.602 6.751 -6.584 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.884 5.902 -7.022 1.00 0.00 H new ATOM 198 N ARG A 15 -1.180 0.689 -5.810 1.00 0.00 N ATOM 199 CA ARG A 15 -2.139 -0.449 -5.659 1.00 0.00 C ATOM 200 C ARG A 15 -1.480 -1.631 -4.934 1.00 0.00 C ATOM 201 O ARG A 15 -2.149 -2.571 -4.545 1.00 0.00 O ATOM 202 CB ARG A 15 -2.618 -0.893 -7.046 1.00 0.00 C ATOM 203 CG ARG A 15 -4.094 -0.528 -7.232 1.00 0.00 C ATOM 204 CD ARG A 15 -4.765 -1.564 -8.136 1.00 0.00 C ATOM 205 NE ARG A 15 -6.247 -1.505 -7.947 1.00 0.00 N ATOM 206 CZ ARG A 15 -7.046 -2.408 -8.485 1.00 0.00 C ATOM 207 NH1 ARG A 15 -6.576 -3.397 -9.209 1.00 0.00 N ATOM 208 NH2 ARG A 15 -8.333 -2.315 -8.293 1.00 0.00 N ATOM 0 H ARG A 15 -0.850 0.852 -6.761 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.987 -0.115 -5.062 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.016 -0.414 -7.818 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.484 -1.969 -7.159 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.596 -0.494 -6.265 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.181 0.465 -7.672 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.513 -1.370 -9.179 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.397 -2.562 -7.899 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.649 -0.751 -7.390 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.572 -3.481 -9.367 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.215 -4.081 -9.613 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.711 -1.551 -7.733 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.961 -3.006 -8.703 1.00 0.00 H new ATOM 222 N ASP A 16 -0.191 -1.591 -4.743 1.00 0.00 N ATOM 223 CA ASP A 16 0.502 -2.709 -4.038 1.00 0.00 C ATOM 224 C ASP A 16 0.328 -2.567 -2.517 1.00 0.00 C ATOM 225 O ASP A 16 0.808 -3.390 -1.760 1.00 0.00 O ATOM 226 CB ASP A 16 1.994 -2.665 -4.386 1.00 0.00 C ATOM 227 CG ASP A 16 2.332 -3.786 -5.372 1.00 0.00 C ATOM 228 OD1 ASP A 16 1.962 -3.664 -6.527 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.955 -4.749 -4.953 1.00 0.00 O ATOM 0 H ASP A 16 0.416 -0.829 -5.046 1.00 0.00 H new ATOM 0 HA ASP A 16 0.070 -3.658 -4.354 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.247 -1.698 -4.821 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.591 -2.773 -3.480 1.00 0.00 H new ATOM 234 N CYS A 17 -0.342 -1.531 -2.059 1.00 0.00 N ATOM 235 CA CYS A 17 -0.522 -1.349 -0.590 1.00 0.00 C ATOM 236 C CYS A 17 -1.927 -1.787 -0.172 1.00 0.00 C ATOM 237 O CYS A 17 -2.673 -2.342 -0.957 1.00 0.00 O ATOM 238 CB CYS A 17 -0.317 0.121 -0.237 1.00 0.00 C ATOM 239 SG CYS A 17 1.411 0.561 -0.526 1.00 0.00 S ATOM 0 H CYS A 17 -0.768 -0.810 -2.641 1.00 0.00 H new ATOM 0 HA CYS A 17 0.209 -1.961 -0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.971 0.748 -0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.581 0.298 0.806 1.00 0.00 H new ATOM 244 N CYS A 18 -2.284 -1.556 1.068 1.00 0.00 N ATOM 245 CA CYS A 18 -3.621 -1.969 1.561 1.00 0.00 C ATOM 246 C CYS A 18 -4.516 -0.739 1.750 1.00 0.00 C ATOM 247 O CYS A 18 -4.160 0.364 1.383 1.00 0.00 O ATOM 248 CB CYS A 18 -3.437 -2.676 2.898 1.00 0.00 C ATOM 249 SG CYS A 18 -3.220 -4.455 2.648 1.00 0.00 S ATOM 0 H CYS A 18 -1.695 -1.094 1.761 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.094 -2.635 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.570 -2.267 3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.303 -2.495 3.534 1.00 0.00 H new ATOM 254 N GLU A 19 -5.679 -0.931 2.321 1.00 0.00 N ATOM 255 CA GLU A 19 -6.618 0.206 2.543 1.00 0.00 C ATOM 256 C GLU A 19 -5.987 1.224 3.490 1.00 0.00 C ATOM 257 O GLU A 19 -5.979 2.412 3.229 1.00 0.00 O ATOM 258 CB GLU A 19 -7.909 -0.330 3.163 1.00 0.00 C ATOM 259 CG GLU A 19 -9.105 0.457 2.624 1.00 0.00 C ATOM 260 CD GLU A 19 -10.360 0.085 3.415 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.382 0.342 4.608 1.00 0.00 O ATOM 262 OE2 GLU A 19 -11.277 -0.452 2.817 1.00 0.00 O ATOM 0 H GLU A 19 -6.019 -1.836 2.645 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.834 0.691 1.591 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.023 -1.389 2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.865 -0.245 4.249 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.916 1.527 2.705 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.251 0.238 1.566 1.00 0.00 H new ATOM 269 N LEU A 20 -5.460 0.759 4.589 1.00 0.00 N ATOM 270 CA LEU A 20 -4.819 1.681 5.580 1.00 0.00 C ATOM 271 C LEU A 20 -3.699 2.487 4.910 1.00 0.00 C ATOM 272 O LEU A 20 -3.317 3.541 5.382 1.00 0.00 O ATOM 273 CB LEU A 20 -4.237 0.868 6.742 1.00 0.00 C ATOM 274 CG LEU A 20 -3.352 -0.267 6.201 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.051 -0.334 7.006 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.093 -1.604 6.322 1.00 0.00 C ATOM 0 H LEU A 20 -5.444 -0.227 4.848 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.575 2.369 5.958 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.652 1.517 7.393 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.044 0.454 7.347 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.123 -0.073 5.153 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.426 -1.139 6.620 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.519 0.613 6.917 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.281 -0.524 8.054 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.462 -2.406 5.938 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.327 -1.797 7.369 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.017 -1.561 5.746 1.00 0.00 H new ATOM 288 N THR A 21 -3.179 2.001 3.814 1.00 0.00 N ATOM 289 CA THR A 21 -2.092 2.730 3.103 1.00 0.00 C ATOM 290 C THR A 21 -2.417 2.765 1.603 1.00 0.00 C ATOM 291 O THR A 21 -2.137 1.817 0.903 1.00 0.00 O ATOM 292 CB THR A 21 -0.765 1.995 3.315 1.00 0.00 C ATOM 293 OG1 THR A 21 -0.945 0.612 3.043 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.304 2.177 4.762 1.00 0.00 C ATOM 0 H THR A 21 -3.464 1.124 3.379 1.00 0.00 H new ATOM 0 HA THR A 21 -2.011 3.746 3.491 1.00 0.00 H new ATOM 0 HB THR A 21 -0.010 2.403 2.643 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.226 0.099 3.467 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.640 1.654 4.912 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.167 3.238 4.970 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.056 1.769 5.437 1.00 0.00 H new ATOM 302 N PRO A 22 -3.010 3.844 1.136 1.00 0.00 N ATOM 303 CA PRO A 22 -3.391 4.009 -0.296 1.00 0.00 C ATOM 304 C PRO A 22 -2.246 4.622 -1.113 1.00 0.00 C ATOM 305 O PRO A 22 -2.429 4.980 -2.263 1.00 0.00 O ATOM 306 CB PRO A 22 -4.583 4.953 -0.227 1.00 0.00 C ATOM 307 CG PRO A 22 -4.462 5.742 1.068 1.00 0.00 C ATOM 308 CD PRO A 22 -3.397 5.059 1.933 1.00 0.00 C ATOM 0 HA PRO A 22 -3.618 3.063 -0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.592 5.624 -1.086 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.518 4.393 -0.250 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.182 6.775 0.862 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.419 5.769 1.590 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.542 5.713 2.105 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.792 4.786 2.912 1.00 0.00 H new ATOM 316 N VAL A 23 -1.069 4.743 -0.541 1.00 0.00 N ATOM 317 CA VAL A 23 0.072 5.330 -1.306 1.00 0.00 C ATOM 318 C VAL A 23 1.293 4.428 -1.197 1.00 0.00 C ATOM 319 O VAL A 23 1.466 3.700 -0.240 1.00 0.00 O ATOM 320 CB VAL A 23 0.417 6.712 -0.743 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.495 7.369 -1.609 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.830 7.587 -0.746 1.00 0.00 C ATOM 0 H VAL A 23 -0.853 4.462 0.416 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.218 5.422 -2.353 1.00 0.00 H new ATOM 0 HB VAL A 23 0.787 6.602 0.276 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.737 8.352 -1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.390 6.747 -1.611 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.126 7.477 -2.629 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.585 8.571 -0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.198 7.692 -1.767 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.600 7.125 -0.128 1.00 0.00 H new ATOM 332 N CYS A 24 2.142 4.489 -2.182 1.00 0.00 N ATOM 333 CA CYS A 24 3.374 3.664 -2.177 1.00 0.00 C ATOM 334 C CYS A 24 4.531 4.545 -2.643 1.00 0.00 C ATOM 335 O CYS A 24 4.810 4.643 -3.824 1.00 0.00 O ATOM 336 CB CYS A 24 3.182 2.485 -3.131 1.00 0.00 C ATOM 337 SG CYS A 24 4.684 1.473 -3.193 1.00 0.00 S ATOM 0 H CYS A 24 2.030 5.086 -3.002 1.00 0.00 H new ATOM 0 HA CYS A 24 3.586 3.277 -1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.339 1.877 -2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.941 2.852 -4.129 1.00 0.00 H new ATOM 342 N LYS A 25 5.201 5.187 -1.723 1.00 0.00 N ATOM 343 CA LYS A 25 6.341 6.068 -2.115 1.00 0.00 C ATOM 344 C LYS A 25 7.634 5.509 -1.552 1.00 0.00 C ATOM 345 O LYS A 25 7.672 4.950 -0.477 1.00 0.00 O ATOM 346 CB LYS A 25 6.128 7.485 -1.592 1.00 0.00 C ATOM 347 CG LYS A 25 7.245 8.405 -2.100 1.00 0.00 C ATOM 348 CD LYS A 25 6.662 9.774 -2.458 1.00 0.00 C ATOM 349 CE LYS A 25 6.237 10.500 -1.181 1.00 0.00 C ATOM 350 NZ LYS A 25 7.345 11.385 -0.721 1.00 0.00 N ATOM 0 H LYS A 25 5.010 5.140 -0.722 1.00 0.00 H new ATOM 0 HA LYS A 25 6.398 6.101 -3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.159 7.861 -1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.116 7.481 -0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.014 8.515 -1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.724 7.963 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.402 10.366 -2.996 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.806 9.654 -3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.339 11.090 -1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.988 9.777 -0.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.057 11.879 0.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.191 10.811 -0.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.562 12.083 -1.461 1.00 0.00 H new ATOM 364 N ARG A 26 8.693 5.669 -2.288 1.00 0.00 N ATOM 365 CA ARG A 26 10.020 5.150 -1.841 1.00 0.00 C ATOM 366 C ARG A 26 9.926 3.631 -1.634 1.00 0.00 C ATOM 367 O ARG A 26 10.646 3.060 -0.836 1.00 0.00 O ATOM 368 CB ARG A 26 10.417 5.825 -0.528 1.00 0.00 C ATOM 369 CG ARG A 26 11.939 5.802 -0.383 1.00 0.00 C ATOM 370 CD ARG A 26 12.350 6.621 0.843 1.00 0.00 C ATOM 371 NE ARG A 26 13.532 5.979 1.498 1.00 0.00 N ATOM 372 CZ ARG A 26 13.970 6.384 2.674 1.00 0.00 C ATOM 373 NH1 ARG A 26 13.391 7.368 3.323 1.00 0.00 N ATOM 374 NH2 ARG A 26 15.005 5.793 3.206 1.00 0.00 N ATOM 0 H ARG A 26 8.701 6.142 -3.192 1.00 0.00 H new ATOM 0 HA ARG A 26 10.773 5.368 -2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.055 6.853 -0.511 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.953 5.310 0.313 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.289 4.775 -0.281 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.406 6.210 -1.279 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.594 7.641 0.547 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.520 6.683 1.547 1.00 0.00 H new ATOM 0 HE ARG A 26 14.009 5.212 1.025 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.582 7.839 2.919 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.751 7.661 4.231 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.465 5.028 2.713 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.354 6.096 4.115 1.00 0.00 H new ATOM 388 N GLY A 27 9.038 2.978 -2.347 1.00 0.00 N ATOM 389 CA GLY A 27 8.882 1.500 -2.195 1.00 0.00 C ATOM 390 C GLY A 27 8.397 1.186 -0.779 1.00 0.00 C ATOM 391 O GLY A 27 8.713 0.152 -0.220 1.00 0.00 O ATOM 0 H GLY A 27 8.414 3.409 -3.029 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.170 1.121 -2.928 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.832 1.001 -2.385 1.00 0.00 H new ATOM 395 N SER A 28 7.628 2.074 -0.199 1.00 0.00 N ATOM 396 CA SER A 28 7.118 1.849 1.176 1.00 0.00 C ATOM 397 C SER A 28 5.675 2.336 1.259 1.00 0.00 C ATOM 398 O SER A 28 5.362 3.461 0.905 1.00 0.00 O ATOM 399 CB SER A 28 7.978 2.625 2.174 1.00 0.00 C ATOM 400 OG SER A 28 9.286 2.071 2.197 1.00 0.00 O ATOM 0 H SER A 28 7.333 2.951 -0.628 1.00 0.00 H new ATOM 0 HA SER A 28 7.161 0.786 1.415 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.021 3.677 1.893 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.533 2.578 3.168 1.00 0.00 H new ATOM 0 HG SER A 28 9.840 2.567 2.835 1.00 0.00 H new ATOM 406 N CYS A 29 4.798 1.490 1.716 1.00 0.00 N ATOM 407 CA CYS A 29 3.362 1.870 1.828 1.00 0.00 C ATOM 408 C CYS A 29 3.197 2.979 2.866 1.00 0.00 C ATOM 409 O CYS A 29 3.881 3.012 3.871 1.00 0.00 O ATOM 410 CB CYS A 29 2.551 0.651 2.261 1.00 0.00 C ATOM 411 SG CYS A 29 2.410 -0.497 0.873 1.00 0.00 S ATOM 0 H CYS A 29 5.016 0.541 2.020 1.00 0.00 H new ATOM 0 HA CYS A 29 3.008 2.227 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.034 0.160 3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.560 0.959 2.595 1.00 0.00 H new ATOM 416 N VAL A 30 2.284 3.884 2.627 1.00 0.00 N ATOM 417 CA VAL A 30 2.051 4.996 3.589 1.00 0.00 C ATOM 418 C VAL A 30 0.586 5.437 3.513 1.00 0.00 C ATOM 419 O VAL A 30 -0.098 5.192 2.529 1.00 0.00 O ATOM 420 CB VAL A 30 2.964 6.176 3.247 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.424 5.763 3.443 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.747 6.592 1.790 1.00 0.00 C ATOM 0 H VAL A 30 1.687 3.898 1.800 1.00 0.00 H new ATOM 0 HA VAL A 30 2.275 4.653 4.599 1.00 0.00 H new ATOM 0 HB VAL A 30 2.728 7.015 3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.075 6.602 3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.583 5.469 4.481 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.655 4.923 2.788 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.399 7.432 1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.980 5.754 1.134 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.707 6.887 1.647 1.00 0.00 H new ATOM 432 N SER A 31 0.103 6.082 4.544 1.00 0.00 N ATOM 433 CA SER A 31 -1.314 6.546 4.554 1.00 0.00 C ATOM 434 C SER A 31 -1.381 7.988 4.042 1.00 0.00 C ATOM 435 O SER A 31 -2.020 8.840 4.633 1.00 0.00 O ATOM 436 CB SER A 31 -1.858 6.478 5.982 1.00 0.00 C ATOM 437 OG SER A 31 -0.800 6.723 6.900 1.00 0.00 O ATOM 0 H SER A 31 0.635 6.308 5.385 1.00 0.00 H new ATOM 0 HA SER A 31 -1.915 5.907 3.907 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.650 7.215 6.117 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.298 5.499 6.170 1.00 0.00 H new ATOM 0 HG SER A 31 -1.146 6.682 7.816 1.00 0.00 H new ATOM 443 N SER A 32 -0.724 8.268 2.944 1.00 0.00 N ATOM 444 CA SER A 32 -0.739 9.653 2.378 1.00 0.00 C ATOM 445 C SER A 32 -0.149 10.631 3.399 1.00 0.00 C ATOM 446 O SER A 32 -0.506 11.797 3.351 1.00 0.00 O ATOM 447 CB SER A 32 -2.178 10.062 2.049 1.00 0.00 C ATOM 448 OG SER A 32 -2.946 8.897 1.772 1.00 0.00 O ATOM 449 OXT SER A 32 0.651 10.197 4.211 1.00 0.00 O ATOM 0 H SER A 32 -0.175 7.593 2.412 1.00 0.00 H new ATOM 0 HA SER A 32 -0.141 9.675 1.467 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.613 10.608 2.886 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.190 10.733 1.190 1.00 0.00 H new ATOM 0 HG SER A 32 -3.868 9.155 1.563 1.00 0.00 H new TER 455 SER A 32