USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 216 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 Set 1.1: A 5 GLN : amide:sc= 0.299 K(o=-0.9,f=-0.035) USER MOD Set 1.2: A 9 GLN : amide:sc= -1.2! K(o=-0.9!,f=-0.035) USER MOD Single : A 1 ASP N :NH3+ -155:sc= 1.29 (180deg=0.894) USER MOD Single : A 6 SER OG : rot 72:sc= -0.026 USER MOD Single : A 10 CYS SG : rot -47:sc= -1.57 USER MOD Single : A 11 ASN : amide:sc= -1.79 K(o=-1.8,f=-5.9!) USER MOD Single : A 13 GLN : amide:sc= -0.148 K(o=-0.15,f=-2.9!) USER MOD Single : A 16 HIS : no HE2:sc= -1.6! C(o=-1.6!,f=-3.4!) USER MOD Single : A 17 ASN : amide:sc= -0.0763 K(o=-0.076,f=-0.74) USER MOD Single : A 20 SER OG : rot 180:sc= 0.183 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -102:sc= -0.0442 (180deg=-0.128) USER MOD Single : A 33 ASN : amide:sc= -0.384 K(o=-0.38,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.440 -10.926 -2.667 1.00 0.53 N ATOM 2 CA ASP A 1 0.043 -10.830 -4.055 1.00 0.44 C ATOM 3 C ASP A 1 0.562 -9.415 -4.285 1.00 0.37 C ATOM 4 O ASP A 1 0.639 -8.673 -3.315 1.00 0.51 O ATOM 5 CB ASP A 1 -1.098 -11.195 -5.018 1.00 0.50 C ATOM 6 CG ASP A 1 -0.637 -11.473 -6.438 1.00 1.74 C ATOM 7 OD1 ASP A 1 0.587 -11.374 -6.660 1.00 2.92 O ATOM 8 OD2 ASP A 1 -1.522 -11.737 -7.274 1.00 2.69 O ATOM 0 H1 ASP A 1 -0.398 -11.916 -2.353 1.00 0.53 H new ATOM 0 H2 ASP A 1 0.159 -10.341 -2.050 1.00 0.53 H new ATOM 0 H3 ASP A 1 -1.422 -10.588 -2.617 1.00 0.53 H new ATOM 0 HA ASP A 1 0.859 -11.529 -4.239 1.00 0.44 H new ATOM 0 HB2 ASP A 1 -1.616 -12.074 -4.636 1.00 0.50 H new ATOM 0 HB3 ASP A 1 -1.822 -10.380 -5.034 1.00 0.50 H new ATOM 13 N LEU A 2 0.844 -9.004 -5.523 1.00 0.37 N ATOM 14 CA LEU A 2 1.391 -7.692 -5.869 1.00 0.40 C ATOM 15 C LEU A 2 0.750 -6.537 -5.094 1.00 0.40 C ATOM 16 O LEU A 2 1.451 -5.625 -4.668 1.00 0.56 O ATOM 17 CB LEU A 2 1.344 -7.423 -7.381 1.00 0.41 C ATOM 18 CG LEU A 2 1.870 -8.557 -8.275 1.00 0.57 C ATOM 19 CD1 LEU A 2 1.899 -8.067 -9.729 1.00 1.65 C ATOM 20 CD2 LEU A 2 3.278 -9.006 -7.866 1.00 1.16 C ATOM 0 H LEU A 2 0.692 -9.596 -6.340 1.00 0.37 H new ATOM 0 HA LEU A 2 2.436 -7.733 -5.562 1.00 0.40 H new ATOM 0 HB2 LEU A 2 0.312 -7.212 -7.662 1.00 0.41 H new ATOM 0 HB3 LEU A 2 1.922 -6.523 -7.590 1.00 0.41 H new ATOM 0 HG LEU A 2 1.204 -9.413 -8.164 1.00 0.57 H new ATOM 0 HD11 LEU A 2 2.271 -8.863 -10.374 1.00 1.65 H new ATOM 0 HD12 LEU A 2 0.892 -7.789 -10.039 1.00 1.65 H new ATOM 0 HD13 LEU A 2 2.555 -7.200 -9.808 1.00 1.65 H new ATOM 0 HD21 LEU A 2 3.610 -9.809 -8.525 1.00 1.16 H new ATOM 0 HD22 LEU A 2 3.966 -8.164 -7.945 1.00 1.16 H new ATOM 0 HD23 LEU A 2 3.261 -9.365 -6.837 1.00 1.16 H new ATOM 32 N CYS A 3 -0.561 -6.580 -4.872 1.00 0.28 N ATOM 33 CA CYS A 3 -1.224 -5.572 -4.050 1.00 0.24 C ATOM 34 C CYS A 3 -0.772 -5.622 -2.588 1.00 0.23 C ATOM 35 O CYS A 3 -0.105 -4.712 -2.106 1.00 0.26 O ATOM 36 CB CYS A 3 -2.743 -5.695 -4.141 1.00 0.28 C ATOM 37 SG CYS A 3 -3.602 -4.513 -3.066 1.00 0.29 S ATOM 0 H CYS A 3 -1.182 -7.297 -5.247 1.00 0.28 H new ATOM 0 HA CYS A 3 -0.928 -4.603 -4.451 1.00 0.24 H new ATOM 0 HB2 CYS A 3 -3.056 -5.536 -5.173 1.00 0.28 H new ATOM 0 HB3 CYS A 3 -3.039 -6.709 -3.871 1.00 0.28 H new ATOM 42 N GLU A 4 -1.143 -6.680 -1.867 1.00 0.28 N ATOM 43 CA GLU A 4 -0.772 -6.878 -0.464 1.00 0.33 C ATOM 44 C GLU A 4 0.741 -6.704 -0.250 1.00 0.26 C ATOM 45 O GLU A 4 1.156 -6.000 0.671 1.00 0.26 O ATOM 46 CB GLU A 4 -1.386 -8.194 0.047 1.00 0.59 C ATOM 47 CG GLU A 4 -0.613 -8.892 1.178 1.00 0.43 C ATOM 48 CD GLU A 4 0.587 -9.698 0.689 1.00 1.91 C ATOM 49 OE1 GLU A 4 0.624 -9.999 -0.526 1.00 2.79 O ATOM 50 OE2 GLU A 4 1.438 -10.014 1.540 1.00 3.08 O ATOM 0 H GLU A 4 -1.717 -7.434 -2.245 1.00 0.28 H new ATOM 0 HA GLU A 4 -1.200 -6.096 0.164 1.00 0.33 H new ATOM 0 HB2 GLU A 4 -2.399 -7.991 0.395 1.00 0.59 H new ATOM 0 HB3 GLU A 4 -1.470 -8.885 -0.792 1.00 0.59 H new ATOM 0 HG2 GLU A 4 -0.270 -8.141 1.890 1.00 0.43 H new ATOM 0 HG3 GLU A 4 -1.291 -9.555 1.715 1.00 0.43 H new ATOM 57 N GLN A 5 1.561 -7.260 -1.143 1.00 0.28 N ATOM 58 CA GLN A 5 2.991 -7.003 -1.228 1.00 0.34 C ATOM 59 C GLN A 5 3.303 -5.514 -1.058 1.00 0.29 C ATOM 60 O GLN A 5 4.200 -5.166 -0.301 1.00 0.34 O ATOM 61 CB GLN A 5 3.538 -7.509 -2.568 1.00 0.65 C ATOM 62 CG GLN A 5 3.640 -9.041 -2.630 1.00 1.72 C ATOM 63 CD GLN A 5 4.960 -9.503 -2.032 1.00 2.15 C ATOM 64 OE1 GLN A 5 5.013 -9.949 -0.892 1.00 3.44 O ATOM 65 NE2 GLN A 5 6.057 -9.317 -2.757 1.00 3.06 N ATOM 0 H GLN A 5 1.234 -7.922 -1.847 1.00 0.28 H new ATOM 0 HA GLN A 5 3.478 -7.541 -0.415 1.00 0.34 H new ATOM 0 HB2 GLN A 5 2.892 -7.160 -3.374 1.00 0.65 H new ATOM 0 HB3 GLN A 5 4.524 -7.077 -2.739 1.00 0.65 H new ATOM 0 HG2 GLN A 5 2.809 -9.491 -2.087 1.00 1.72 H new ATOM 0 HG3 GLN A 5 3.563 -9.377 -3.664 1.00 1.72 H new ATOM 0 HE21 GLN A 5 5.985 -8.944 -3.704 1.00 3.06 H new ATOM 0 HE22 GLN A 5 6.971 -9.547 -2.367 1.00 3.06 H new ATOM 74 N SER A 6 2.576 -4.617 -1.727 1.00 0.30 N ATOM 75 CA SER A 6 2.784 -3.186 -1.570 1.00 0.33 C ATOM 76 C SER A 6 2.555 -2.684 -0.146 1.00 0.35 C ATOM 77 O SER A 6 3.209 -1.735 0.271 1.00 0.47 O ATOM 78 CB SER A 6 1.933 -2.410 -2.570 1.00 0.45 C ATOM 79 OG SER A 6 2.225 -2.864 -3.870 1.00 1.34 O ATOM 0 H SER A 6 1.836 -4.863 -2.384 1.00 0.30 H new ATOM 0 HA SER A 6 3.838 -3.005 -1.779 1.00 0.33 H new ATOM 0 HB2 SER A 6 0.874 -2.550 -2.351 1.00 0.45 H new ATOM 0 HB3 SER A 6 2.137 -1.342 -2.489 1.00 0.45 H new ATOM 0 HG SER A 6 1.853 -3.762 -3.994 1.00 1.34 H new ATOM 85 N ALA A 7 1.658 -3.307 0.612 1.00 0.32 N ATOM 86 CA ALA A 7 1.432 -2.934 2.001 1.00 0.40 C ATOM 87 C ALA A 7 2.520 -3.537 2.886 1.00 0.48 C ATOM 88 O ALA A 7 3.059 -2.879 3.770 1.00 0.67 O ATOM 89 CB ALA A 7 0.025 -3.355 2.438 1.00 0.40 C ATOM 0 H ALA A 7 1.074 -4.076 0.284 1.00 0.32 H new ATOM 0 HA ALA A 7 1.491 -1.851 2.105 1.00 0.40 H new ATOM 0 HB1 ALA A 7 -0.133 -3.071 3.478 1.00 0.40 H new ATOM 0 HB2 ALA A 7 -0.715 -2.859 1.810 1.00 0.40 H new ATOM 0 HB3 ALA A 7 -0.079 -4.435 2.337 1.00 0.40 H new ATOM 95 N LEU A 8 2.855 -4.798 2.619 1.00 0.40 N ATOM 96 CA LEU A 8 3.741 -5.625 3.413 1.00 0.49 C ATOM 97 C LEU A 8 5.199 -5.170 3.258 1.00 0.51 C ATOM 98 O LEU A 8 5.893 -4.955 4.249 1.00 0.59 O ATOM 99 CB LEU A 8 3.478 -7.080 2.982 1.00 0.60 C ATOM 100 CG LEU A 8 4.656 -8.029 3.189 1.00 0.86 C ATOM 101 CD1 LEU A 8 5.060 -8.167 4.661 1.00 1.89 C ATOM 102 CD2 LEU A 8 4.340 -9.394 2.570 1.00 2.10 C ATOM 0 H LEU A 8 2.494 -5.288 1.801 1.00 0.40 H new ATOM 0 HA LEU A 8 3.548 -5.536 4.482 1.00 0.49 H new ATOM 0 HB2 LEU A 8 2.621 -7.460 3.538 1.00 0.60 H new ATOM 0 HB3 LEU A 8 3.203 -7.088 1.927 1.00 0.60 H new ATOM 0 HG LEU A 8 5.518 -7.595 2.681 1.00 0.86 H new ATOM 0 HD11 LEU A 8 5.902 -8.854 4.744 1.00 1.89 H new ATOM 0 HD12 LEU A 8 5.348 -7.191 5.052 1.00 1.89 H new ATOM 0 HD13 LEU A 8 4.218 -8.554 5.235 1.00 1.89 H new ATOM 0 HD21 LEU A 8 5.185 -10.066 2.721 1.00 2.10 H new ATOM 0 HD22 LEU A 8 3.453 -9.813 3.046 1.00 2.10 H new ATOM 0 HD23 LEU A 8 4.157 -9.276 1.502 1.00 2.10 H new ATOM 114 N GLN A 9 5.672 -5.026 2.015 1.00 0.52 N ATOM 115 CA GLN A 9 6.999 -4.507 1.706 1.00 0.59 C ATOM 116 C GLN A 9 6.997 -2.978 1.778 1.00 0.56 C ATOM 117 O GLN A 9 8.063 -2.370 1.722 1.00 0.69 O ATOM 118 CB GLN A 9 7.475 -4.978 0.316 1.00 0.60 C ATOM 119 CG GLN A 9 8.235 -6.319 0.307 1.00 0.76 C ATOM 120 CD GLN A 9 7.430 -7.510 -0.203 1.00 0.85 C ATOM 121 OE1 GLN A 9 7.950 -8.359 -0.923 1.00 1.72 O ATOM 122 NE2 GLN A 9 6.162 -7.600 0.170 1.00 0.88 N ATOM 0 H GLN A 9 5.131 -5.272 1.186 1.00 0.52 H new ATOM 0 HA GLN A 9 7.696 -4.897 2.448 1.00 0.59 H new ATOM 0 HB2 GLN A 9 6.607 -5.065 -0.338 1.00 0.60 H new ATOM 0 HB3 GLN A 9 8.120 -4.209 -0.110 1.00 0.60 H new ATOM 0 HG2 GLN A 9 9.127 -6.210 -0.311 1.00 0.76 H new ATOM 0 HG3 GLN A 9 8.573 -6.535 1.320 1.00 0.76 H new ATOM 0 HE21 GLN A 9 5.754 -6.882 0.768 1.00 0.88 H new ATOM 0 HE22 GLN A 9 5.594 -8.388 -0.141 1.00 0.88 H new ATOM 131 N CYS A 10 5.817 -2.356 1.896 1.00 0.55 N ATOM 132 CA CYS A 10 5.668 -0.927 2.124 1.00 0.55 C ATOM 133 C CYS A 10 6.093 -0.131 0.889 1.00 0.52 C ATOM 134 O CYS A 10 6.814 0.861 0.960 1.00 0.69 O ATOM 135 CB CYS A 10 6.373 -0.542 3.425 1.00 0.71 C ATOM 136 SG CYS A 10 6.030 1.112 4.026 1.00 1.15 S ATOM 0 H CYS A 10 4.926 -2.849 1.833 1.00 0.55 H new ATOM 0 HA CYS A 10 4.619 -0.665 2.265 1.00 0.55 H new ATOM 0 HB2 CYS A 10 6.089 -1.257 4.197 1.00 0.71 H new ATOM 0 HB3 CYS A 10 7.449 -0.641 3.279 1.00 0.71 H new ATOM 0 HG CYS A 10 6.150 1.962 3.050 1.00 1.15 H new ATOM 141 N ASN A 11 5.605 -0.586 -0.268 1.00 0.47 N ATOM 142 CA ASN A 11 5.828 0.022 -1.566 1.00 0.40 C ATOM 143 C ASN A 11 4.654 0.936 -1.910 1.00 0.36 C ATOM 144 O ASN A 11 3.723 0.527 -2.605 1.00 0.33 O ATOM 145 CB ASN A 11 6.015 -1.055 -2.644 1.00 0.38 C ATOM 146 CG ASN A 11 6.383 -0.418 -3.975 1.00 0.33 C ATOM 147 OD1 ASN A 11 6.852 0.711 -4.013 1.00 1.54 O ATOM 148 ND2 ASN A 11 6.140 -1.108 -5.087 1.00 1.86 N ATOM 0 H ASN A 11 5.022 -1.421 -0.319 1.00 0.47 H new ATOM 0 HA ASN A 11 6.740 0.617 -1.529 1.00 0.40 H new ATOM 0 HB2 ASN A 11 6.796 -1.751 -2.339 1.00 0.38 H new ATOM 0 HB3 ASN A 11 5.097 -1.633 -2.752 1.00 0.38 H new ATOM 0 HD21 ASN A 11 6.345 -0.697 -5.998 1.00 1.86 H new ATOM 0 HD22 ASN A 11 5.748 -2.048 -5.029 1.00 1.86 H new ATOM 155 N GLU A 12 4.736 2.188 -1.456 1.00 0.41 N ATOM 156 CA GLU A 12 3.850 3.280 -1.844 1.00 0.41 C ATOM 157 C GLU A 12 3.509 3.226 -3.344 1.00 0.34 C ATOM 158 O GLU A 12 2.363 3.454 -3.728 1.00 0.37 O ATOM 159 CB GLU A 12 4.510 4.597 -1.392 1.00 0.53 C ATOM 160 CG GLU A 12 3.805 5.881 -1.857 1.00 0.80 C ATOM 161 CD GLU A 12 4.151 6.298 -3.284 1.00 2.25 C ATOM 162 OE1 GLU A 12 5.191 5.823 -3.788 1.00 3.38 O ATOM 163 OE2 GLU A 12 3.370 7.102 -3.833 1.00 3.43 O ATOM 0 H GLU A 12 5.447 2.477 -0.784 1.00 0.41 H new ATOM 0 HA GLU A 12 2.882 3.196 -1.350 1.00 0.41 H new ATOM 0 HB2 GLU A 12 4.560 4.604 -0.303 1.00 0.53 H new ATOM 0 HB3 GLU A 12 5.537 4.613 -1.758 1.00 0.53 H new ATOM 0 HG2 GLU A 12 2.727 5.739 -1.782 1.00 0.80 H new ATOM 0 HG3 GLU A 12 4.067 6.693 -1.179 1.00 0.80 H new ATOM 170 N GLN A 13 4.470 2.862 -4.199 1.00 0.33 N ATOM 171 CA GLN A 13 4.270 2.957 -5.637 1.00 0.31 C ATOM 172 C GLN A 13 3.277 1.887 -6.024 1.00 0.27 C ATOM 173 O GLN A 13 2.237 2.135 -6.627 1.00 0.28 O ATOM 174 CB GLN A 13 5.618 2.764 -6.345 1.00 0.35 C ATOM 175 CG GLN A 13 5.574 2.115 -7.740 1.00 0.45 C ATOM 176 CD GLN A 13 4.834 3.016 -8.739 1.00 2.20 C ATOM 177 OE1 GLN A 13 4.366 4.096 -8.400 1.00 3.49 O ATOM 178 NE2 GLN A 13 4.712 2.595 -9.993 1.00 3.30 N ATOM 0 H GLN A 13 5.383 2.503 -3.918 1.00 0.33 H new ATOM 0 HA GLN A 13 3.882 3.932 -5.931 1.00 0.31 H new ATOM 0 HB2 GLN A 13 6.098 3.738 -6.437 1.00 0.35 H new ATOM 0 HB3 GLN A 13 6.255 2.154 -5.705 1.00 0.35 H new ATOM 0 HG2 GLN A 13 6.589 1.931 -8.092 1.00 0.45 H new ATOM 0 HG3 GLN A 13 5.077 1.147 -7.680 1.00 0.45 H new ATOM 0 HE21 GLN A 13 5.104 1.695 -10.269 1.00 3.30 H new ATOM 0 HE22 GLN A 13 4.226 3.172 -10.680 1.00 3.30 H new ATOM 187 N GLY A 14 3.637 0.668 -5.649 1.00 0.25 N ATOM 188 CA GLY A 14 2.829 -0.515 -5.823 1.00 0.26 C ATOM 189 C GLY A 14 1.424 -0.312 -5.254 1.00 0.22 C ATOM 190 O GLY A 14 0.450 -0.776 -5.838 1.00 0.25 O ATOM 0 H GLY A 14 4.533 0.476 -5.200 1.00 0.25 H new ATOM 0 HA2 GLY A 14 2.763 -0.761 -6.883 1.00 0.26 H new ATOM 0 HA3 GLY A 14 3.306 -1.361 -5.328 1.00 0.26 H new ATOM 194 N CYS A 15 1.282 0.432 -4.155 1.00 0.24 N ATOM 195 CA CYS A 15 -0.044 0.753 -3.638 1.00 0.26 C ATOM 196 C CYS A 15 -0.931 1.499 -4.650 1.00 0.31 C ATOM 197 O CYS A 15 -2.149 1.454 -4.533 1.00 0.37 O ATOM 198 CB CYS A 15 0.038 1.542 -2.335 1.00 0.31 C ATOM 199 SG CYS A 15 0.576 0.660 -0.846 1.00 0.30 S ATOM 0 H CYS A 15 2.057 0.817 -3.615 1.00 0.24 H new ATOM 0 HA CYS A 15 -0.519 -0.209 -3.444 1.00 0.26 H new ATOM 0 HB2 CYS A 15 0.718 2.379 -2.493 1.00 0.31 H new ATOM 0 HB3 CYS A 15 -0.947 1.964 -2.137 1.00 0.31 H new ATOM 204 N HIS A 16 -0.358 2.185 -5.639 1.00 0.31 N ATOM 205 CA HIS A 16 -1.100 2.690 -6.797 1.00 0.33 C ATOM 206 C HIS A 16 -1.011 1.744 -7.997 1.00 0.32 C ATOM 207 O HIS A 16 -1.979 1.590 -8.736 1.00 0.38 O ATOM 208 CB HIS A 16 -0.585 4.075 -7.195 1.00 0.35 C ATOM 209 CG HIS A 16 -0.977 5.137 -6.210 1.00 0.38 C ATOM 210 ND1 HIS A 16 -2.163 5.837 -6.226 1.00 0.74 N ATOM 211 CD2 HIS A 16 -0.246 5.559 -5.134 1.00 0.77 C ATOM 212 CE1 HIS A 16 -2.147 6.670 -5.173 1.00 0.64 C ATOM 213 NE2 HIS A 16 -1.009 6.537 -4.482 1.00 0.65 N ATOM 0 H HIS A 16 0.637 2.407 -5.661 1.00 0.31 H new ATOM 0 HA HIS A 16 -2.147 2.757 -6.502 1.00 0.33 H new ATOM 0 HB2 HIS A 16 0.501 4.045 -7.279 1.00 0.35 H new ATOM 0 HB3 HIS A 16 -0.974 4.335 -8.179 1.00 0.35 H new ATOM 0 HD1 HIS A 16 -2.913 5.741 -6.910 1.00 0.74 H new ATOM 0 HD2 HIS A 16 0.732 5.206 -4.843 1.00 0.77 H new ATOM 0 HE1 HIS A 16 -2.943 7.354 -4.919 1.00 0.64 H new ATOM 221 N ASN A 17 0.174 1.188 -8.245 1.00 0.29 N ATOM 222 CA ASN A 17 0.510 0.532 -9.503 1.00 0.35 C ATOM 223 C ASN A 17 0.048 -0.924 -9.517 1.00 0.31 C ATOM 224 O ASN A 17 -0.443 -1.421 -10.525 1.00 0.38 O ATOM 225 CB ASN A 17 2.030 0.623 -9.711 1.00 0.45 C ATOM 226 CG ASN A 17 2.440 0.679 -11.180 1.00 0.43 C ATOM 227 OD1 ASN A 17 1.798 1.333 -11.995 1.00 1.64 O ATOM 228 ND2 ASN A 17 3.555 0.044 -11.534 1.00 1.53 N ATOM 0 H ASN A 17 0.936 1.182 -7.567 1.00 0.29 H new ATOM 0 HA ASN A 17 -0.008 1.036 -10.319 1.00 0.35 H new ATOM 0 HB2 ASN A 17 2.406 1.511 -9.203 1.00 0.45 H new ATOM 0 HB3 ASN A 17 2.505 -0.238 -9.242 1.00 0.45 H new ATOM 0 HD21 ASN A 17 3.888 0.097 -12.497 1.00 1.53 H new ATOM 0 HD22 ASN A 17 4.076 -0.495 -10.843 1.00 1.53 H new ATOM 235 N PHE A 18 0.266 -1.616 -8.398 1.00 0.27 N ATOM 236 CA PHE A 18 -0.031 -3.022 -8.196 1.00 0.28 C ATOM 237 C PHE A 18 -1.426 -3.184 -7.588 1.00 0.24 C ATOM 238 O PHE A 18 -2.198 -4.025 -8.042 1.00 0.26 O ATOM 239 CB PHE A 18 1.027 -3.654 -7.277 1.00 0.31 C ATOM 240 CG PHE A 18 2.498 -3.523 -7.658 1.00 0.34 C ATOM 241 CD1 PHE A 18 2.906 -3.125 -8.947 1.00 1.47 C ATOM 242 CD2 PHE A 18 3.479 -3.869 -6.707 1.00 1.35 C ATOM 243 CE1 PHE A 18 4.273 -2.964 -9.239 1.00 1.49 C ATOM 244 CE2 PHE A 18 4.845 -3.721 -7.001 1.00 1.36 C ATOM 245 CZ PHE A 18 5.241 -3.234 -8.258 1.00 0.47 C ATOM 0 H PHE A 18 0.675 -1.183 -7.570 1.00 0.27 H new ATOM 0 HA PHE A 18 -0.010 -3.531 -9.160 1.00 0.28 H new ATOM 0 HB2 PHE A 18 0.903 -3.222 -6.284 1.00 0.31 H new ATOM 0 HB3 PHE A 18 0.800 -4.717 -7.193 1.00 0.31 H new ATOM 0 HD1 PHE A 18 2.167 -2.943 -9.713 1.00 1.47 H new ATOM 0 HD2 PHE A 18 3.178 -4.252 -5.743 1.00 1.35 H new ATOM 0 HE1 PHE A 18 4.579 -2.632 -10.220 1.00 1.49 H new ATOM 0 HE2 PHE A 18 5.589 -3.981 -6.262 1.00 1.36 H new ATOM 0 HZ PHE A 18 6.287 -3.068 -8.469 1.00 0.47 H new ATOM 255 N CYS A 19 -1.748 -2.411 -6.543 1.00 0.24 N ATOM 256 CA CYS A 19 -3.081 -2.451 -5.947 1.00 0.22 C ATOM 257 C CYS A 19 -4.095 -1.764 -6.849 1.00 0.21 C ATOM 258 O CYS A 19 -3.804 -0.773 -7.514 1.00 0.25 O ATOM 259 CB CYS A 19 -3.136 -1.795 -4.566 1.00 0.24 C ATOM 260 SG CYS A 19 -2.497 -2.742 -3.170 1.00 0.24 S ATOM 0 H CYS A 19 -1.105 -1.756 -6.098 1.00 0.24 H new ATOM 0 HA CYS A 19 -3.325 -3.507 -5.833 1.00 0.22 H new ATOM 0 HB2 CYS A 19 -2.584 -0.856 -4.617 1.00 0.24 H new ATOM 0 HB3 CYS A 19 -4.175 -1.543 -4.354 1.00 0.24 H new ATOM 265 N SER A 20 -5.309 -2.300 -6.825 1.00 0.20 N ATOM 266 CA SER A 20 -6.479 -1.787 -7.508 1.00 0.20 C ATOM 267 C SER A 20 -6.908 -0.456 -6.876 1.00 0.19 C ATOM 268 O SER A 20 -6.523 -0.167 -5.744 1.00 0.21 O ATOM 269 CB SER A 20 -7.584 -2.856 -7.390 1.00 0.34 C ATOM 270 OG SER A 20 -7.087 -4.037 -6.772 1.00 1.65 O ATOM 0 H SER A 20 -5.509 -3.150 -6.298 1.00 0.20 H new ATOM 0 HA SER A 20 -6.272 -1.590 -8.560 1.00 0.20 H new ATOM 0 HB2 SER A 20 -8.417 -2.460 -6.809 1.00 0.34 H new ATOM 0 HB3 SER A 20 -7.971 -3.095 -8.381 1.00 0.34 H new ATOM 0 HG SER A 20 -7.806 -4.700 -6.707 1.00 1.65 H new ATOM 276 N PRO A 21 -7.746 0.349 -7.549 1.00 0.25 N ATOM 277 CA PRO A 21 -8.190 1.630 -7.020 1.00 0.30 C ATOM 278 C PRO A 21 -8.954 1.499 -5.694 1.00 0.30 C ATOM 279 O PRO A 21 -8.958 2.443 -4.907 1.00 0.33 O ATOM 280 CB PRO A 21 -9.022 2.279 -8.130 1.00 0.38 C ATOM 281 CG PRO A 21 -9.452 1.110 -9.016 1.00 0.42 C ATOM 282 CD PRO A 21 -8.318 0.095 -8.860 1.00 0.36 C ATOM 0 HA PRO A 21 -7.338 2.258 -6.759 1.00 0.30 H new ATOM 0 HB2 PRO A 21 -9.884 2.807 -7.723 1.00 0.38 H new ATOM 0 HB3 PRO A 21 -8.437 3.008 -8.690 1.00 0.38 H new ATOM 0 HG2 PRO A 21 -10.407 0.695 -8.694 1.00 0.42 H new ATOM 0 HG3 PRO A 21 -9.572 1.419 -10.054 1.00 0.42 H new ATOM 0 HD2 PRO A 21 -8.693 -0.926 -8.933 1.00 0.36 H new ATOM 0 HD3 PRO A 21 -7.571 0.218 -9.644 1.00 0.36 H new ATOM 290 N GLU A 22 -9.588 0.346 -5.439 1.00 0.32 N ATOM 291 CA GLU A 22 -10.294 0.089 -4.186 1.00 0.37 C ATOM 292 C GLU A 22 -9.301 -0.093 -3.039 1.00 0.30 C ATOM 293 O GLU A 22 -9.456 0.503 -1.974 1.00 0.32 O ATOM 294 CB GLU A 22 -11.198 -1.151 -4.323 1.00 0.46 C ATOM 295 CG GLU A 22 -12.679 -0.756 -4.261 1.00 0.62 C ATOM 296 CD GLU A 22 -13.588 -1.955 -4.503 1.00 2.50 C ATOM 297 OE1 GLU A 22 -13.338 -2.654 -5.508 1.00 3.85 O ATOM 298 OE2 GLU A 22 -14.514 -2.140 -3.686 1.00 3.13 O ATOM 0 H GLU A 22 -9.623 -0.431 -6.098 1.00 0.32 H new ATOM 0 HA GLU A 22 -10.923 0.950 -3.960 1.00 0.37 H new ATOM 0 HB2 GLU A 22 -10.991 -1.655 -5.267 1.00 0.46 H new ATOM 0 HB3 GLU A 22 -10.973 -1.860 -3.527 1.00 0.46 H new ATOM 0 HG2 GLU A 22 -12.900 -0.321 -3.286 1.00 0.62 H new ATOM 0 HG3 GLU A 22 -12.883 0.013 -5.006 1.00 0.62 H new ATOM 305 N ASP A 23 -8.284 -0.927 -3.260 1.00 0.27 N ATOM 306 CA ASP A 23 -7.283 -1.235 -2.250 1.00 0.26 C ATOM 307 C ASP A 23 -6.284 -0.094 -2.097 1.00 0.25 C ATOM 308 O ASP A 23 -5.745 0.090 -1.014 1.00 0.28 O ATOM 309 CB ASP A 23 -6.571 -2.556 -2.569 1.00 0.29 C ATOM 310 CG ASP A 23 -7.190 -3.713 -1.801 1.00 0.38 C ATOM 311 OD1 ASP A 23 -6.994 -3.737 -0.567 1.00 1.61 O ATOM 312 OD2 ASP A 23 -7.842 -4.546 -2.464 1.00 1.38 O ATOM 0 H ASP A 23 -8.135 -1.407 -4.148 1.00 0.27 H new ATOM 0 HA ASP A 23 -7.797 -1.353 -1.296 1.00 0.26 H new ATOM 0 HB2 ASP A 23 -6.629 -2.754 -3.639 1.00 0.29 H new ATOM 0 HB3 ASP A 23 -5.514 -2.473 -2.317 1.00 0.29 H new ATOM 317 N LYS A 24 -6.040 0.684 -3.154 1.00 0.24 N ATOM 318 CA LYS A 24 -5.165 1.853 -3.159 1.00 0.22 C ATOM 319 C LYS A 24 -5.162 2.628 -1.830 1.00 0.24 C ATOM 320 O LYS A 24 -4.120 2.674 -1.183 1.00 0.25 O ATOM 321 CB LYS A 24 -5.485 2.721 -4.390 1.00 0.27 C ATOM 322 CG LYS A 24 -5.008 4.183 -4.332 1.00 0.56 C ATOM 323 CD LYS A 24 -5.661 4.986 -5.471 1.00 0.69 C ATOM 324 CE LYS A 24 -5.715 6.501 -5.193 1.00 1.65 C ATOM 325 NZ LYS A 24 -7.105 7.006 -5.119 1.00 2.22 N ATOM 0 H LYS A 24 -6.465 0.508 -4.065 1.00 0.24 H new ATOM 0 HA LYS A 24 -4.134 1.511 -3.246 1.00 0.22 H new ATOM 0 HB2 LYS A 24 -5.040 2.250 -5.267 1.00 0.27 H new ATOM 0 HB3 LYS A 24 -6.565 2.718 -4.540 1.00 0.27 H new ATOM 0 HG2 LYS A 24 -5.267 4.623 -3.369 1.00 0.56 H new ATOM 0 HG3 LYS A 24 -3.922 4.225 -4.420 1.00 0.56 H new ATOM 0 HD2 LYS A 24 -5.107 4.812 -6.393 1.00 0.69 H new ATOM 0 HD3 LYS A 24 -6.674 4.617 -5.633 1.00 0.69 H new ATOM 0 HE2 LYS A 24 -5.202 6.715 -4.256 1.00 1.65 H new ATOM 0 HE3 LYS A 24 -5.178 7.032 -5.979 1.00 1.65 H new ATOM 0 HZ1 LYS A 24 -7.093 8.029 -4.931 1.00 2.22 H new ATOM 0 HZ2 LYS A 24 -7.588 6.826 -6.022 1.00 2.22 H new ATOM 0 HZ3 LYS A 24 -7.611 6.519 -4.352 1.00 2.22 H new ATOM 339 N PRO A 25 -6.267 3.259 -1.398 1.00 0.28 N ATOM 340 CA PRO A 25 -6.289 3.984 -0.137 1.00 0.33 C ATOM 341 C PRO A 25 -5.986 3.039 1.024 1.00 0.35 C ATOM 342 O PRO A 25 -5.203 3.374 1.903 1.00 0.36 O ATOM 343 CB PRO A 25 -7.685 4.600 -0.027 1.00 0.40 C ATOM 344 CG PRO A 25 -8.553 3.730 -0.933 1.00 0.37 C ATOM 345 CD PRO A 25 -7.580 3.259 -2.013 1.00 0.31 C ATOM 0 HA PRO A 25 -5.527 4.763 -0.099 1.00 0.33 H new ATOM 0 HB2 PRO A 25 -8.046 4.587 1.002 1.00 0.40 H new ATOM 0 HB3 PRO A 25 -7.688 5.640 -0.353 1.00 0.40 H new ATOM 0 HG2 PRO A 25 -8.986 2.891 -0.389 1.00 0.37 H new ATOM 0 HG3 PRO A 25 -9.382 4.296 -1.358 1.00 0.37 H new ATOM 0 HD2 PRO A 25 -7.844 2.263 -2.368 1.00 0.31 H new ATOM 0 HD3 PRO A 25 -7.606 3.923 -2.877 1.00 0.31 H new ATOM 353 N GLY A 26 -6.580 1.847 1.010 1.00 0.37 N ATOM 354 CA GLY A 26 -6.295 0.806 1.989 1.00 0.42 C ATOM 355 C GLY A 26 -4.795 0.515 2.135 1.00 0.39 C ATOM 356 O GLY A 26 -4.321 0.214 3.223 1.00 0.44 O ATOM 0 H GLY A 26 -7.276 1.577 0.315 1.00 0.37 H new ATOM 0 HA2 GLY A 26 -6.697 1.105 2.957 1.00 0.42 H new ATOM 0 HA3 GLY A 26 -6.811 -0.109 1.698 1.00 0.42 H new ATOM 360 N CYS A 27 -4.052 0.532 1.033 1.00 0.33 N ATOM 361 CA CYS A 27 -2.652 0.144 0.986 1.00 0.31 C ATOM 362 C CYS A 27 -1.788 1.353 1.304 1.00 0.30 C ATOM 363 O CYS A 27 -1.038 1.380 2.275 1.00 0.41 O ATOM 364 CB CYS A 27 -2.355 -0.406 -0.412 1.00 0.29 C ATOM 365 SG CYS A 27 -0.672 -1.000 -0.698 1.00 0.29 S ATOM 0 H CYS A 27 -4.419 0.824 0.127 1.00 0.33 H new ATOM 0 HA CYS A 27 -2.432 -0.628 1.723 1.00 0.31 H new ATOM 0 HB2 CYS A 27 -3.046 -1.226 -0.611 1.00 0.29 H new ATOM 0 HB3 CYS A 27 -2.570 0.376 -1.140 1.00 0.29 H new ATOM 370 N LEU A 28 -1.905 2.366 0.445 1.00 0.24 N ATOM 371 CA LEU A 28 -1.101 3.572 0.496 1.00 0.22 C ATOM 372 C LEU A 28 -1.490 4.344 1.722 1.00 0.24 C ATOM 373 O LEU A 28 -0.630 4.691 2.501 1.00 0.28 O ATOM 374 CB LEU A 28 -1.230 4.410 -0.780 1.00 0.24 C ATOM 375 CG LEU A 28 -1.260 5.953 -0.638 1.00 0.29 C ATOM 376 CD1 LEU A 28 -0.049 6.571 -1.341 1.00 0.32 C ATOM 377 CD2 LEU A 28 -2.589 6.537 -1.136 1.00 0.33 C ATOM 0 H LEU A 28 -2.579 2.364 -0.321 1.00 0.24 H new ATOM 0 HA LEU A 28 -0.047 3.302 0.556 1.00 0.22 H new ATOM 0 HB2 LEU A 28 -0.398 4.151 -1.435 1.00 0.24 H new ATOM 0 HB3 LEU A 28 -2.144 4.104 -1.289 1.00 0.24 H new ATOM 0 HG LEU A 28 -1.193 6.208 0.420 1.00 0.29 H new ATOM 0 HD11 LEU A 28 -0.081 7.655 -1.235 1.00 0.32 H new ATOM 0 HD12 LEU A 28 0.867 6.189 -0.891 1.00 0.32 H new ATOM 0 HD13 LEU A 28 -0.070 6.309 -2.399 1.00 0.32 H new ATOM 0 HD21 LEU A 28 -2.576 7.621 -1.022 1.00 0.33 H new ATOM 0 HD22 LEU A 28 -2.726 6.285 -2.187 1.00 0.33 H new ATOM 0 HD23 LEU A 28 -3.411 6.121 -0.553 1.00 0.33 H new ATOM 389 N GLY A 29 -2.768 4.647 1.878 1.00 0.24 N ATOM 390 CA GLY A 29 -3.256 5.361 3.053 1.00 0.30 C ATOM 391 C GLY A 29 -2.698 4.759 4.348 1.00 0.34 C ATOM 392 O GLY A 29 -2.332 5.491 5.265 1.00 0.39 O ATOM 0 H GLY A 29 -3.493 4.409 1.202 1.00 0.24 H new ATOM 0 HA2 GLY A 29 -2.971 6.411 2.986 1.00 0.30 H new ATOM 0 HA3 GLY A 29 -4.345 5.327 3.074 1.00 0.30 H new ATOM 396 N MET A 30 -2.593 3.427 4.412 1.00 0.38 N ATOM 397 CA MET A 30 -1.981 2.746 5.544 1.00 0.45 C ATOM 398 C MET A 30 -0.461 2.963 5.544 1.00 0.44 C ATOM 399 O MET A 30 0.085 3.412 6.545 1.00 0.48 O ATOM 400 CB MET A 30 -2.366 1.263 5.546 1.00 0.53 C ATOM 401 CG MET A 30 -3.791 0.977 6.066 1.00 0.96 C ATOM 402 SD MET A 30 -5.194 1.975 5.470 1.00 2.70 S ATOM 403 CE MET A 30 -5.378 3.182 6.802 1.00 3.70 C ATOM 0 H MET A 30 -2.930 2.799 3.682 1.00 0.38 H new ATOM 0 HA MET A 30 -2.361 3.175 6.471 1.00 0.45 H new ATOM 0 HB2 MET A 30 -2.278 0.875 4.531 1.00 0.53 H new ATOM 0 HB3 MET A 30 -1.651 0.715 6.160 1.00 0.53 H new ATOM 0 HG2 MET A 30 -4.015 -0.066 5.840 1.00 0.96 H new ATOM 0 HG3 MET A 30 -3.765 1.070 7.152 1.00 0.96 H new ATOM 0 HE1 MET A 30 -6.217 2.898 7.437 1.00 3.70 H new ATOM 0 HE2 MET A 30 -4.465 3.209 7.397 1.00 3.70 H new ATOM 0 HE3 MET A 30 -5.563 4.168 6.376 1.00 3.70 H new ATOM 413 N VAL A 31 0.235 2.679 4.441 1.00 0.41 N ATOM 414 CA VAL A 31 1.679 2.895 4.331 1.00 0.45 C ATOM 415 C VAL A 31 2.073 4.336 4.708 1.00 0.44 C ATOM 416 O VAL A 31 2.969 4.541 5.521 1.00 0.47 O ATOM 417 CB VAL A 31 2.155 2.456 2.931 1.00 0.45 C ATOM 418 CG1 VAL A 31 3.492 3.083 2.521 1.00 0.61 C ATOM 419 CG2 VAL A 31 2.262 0.925 2.890 1.00 0.59 C ATOM 0 H VAL A 31 -0.188 2.292 3.597 1.00 0.41 H new ATOM 0 HA VAL A 31 2.201 2.273 5.058 1.00 0.45 H new ATOM 0 HB VAL A 31 1.415 2.811 2.214 1.00 0.45 H new ATOM 0 HG11 VAL A 31 3.769 2.732 1.527 1.00 0.61 H new ATOM 0 HG12 VAL A 31 3.396 4.169 2.509 1.00 0.61 H new ATOM 0 HG13 VAL A 31 4.263 2.794 3.235 1.00 0.61 H new ATOM 0 HG21 VAL A 31 2.598 0.610 1.902 1.00 0.59 H new ATOM 0 HG22 VAL A 31 2.978 0.590 3.641 1.00 0.59 H new ATOM 0 HG23 VAL A 31 1.286 0.486 3.098 1.00 0.59 H new ATOM 429 N TRP A 32 1.393 5.338 4.146 1.00 0.45 N ATOM 430 CA TRP A 32 1.550 6.751 4.453 1.00 0.44 C ATOM 431 C TRP A 32 1.330 7.033 5.936 1.00 0.45 C ATOM 432 O TRP A 32 1.824 8.048 6.417 1.00 0.51 O ATOM 433 CB TRP A 32 0.559 7.590 3.624 1.00 0.41 C ATOM 434 CG TRP A 32 1.003 8.133 2.294 1.00 0.44 C ATOM 435 CD1 TRP A 32 2.037 7.695 1.539 1.00 0.49 C ATOM 436 CD2 TRP A 32 0.355 9.176 1.504 1.00 0.43 C ATOM 437 NE1 TRP A 32 2.131 8.460 0.394 1.00 0.52 N ATOM 438 CE2 TRP A 32 1.111 9.385 0.314 1.00 0.48 C ATOM 439 CE3 TRP A 32 -0.815 9.951 1.663 1.00 0.45 C ATOM 440 CZ2 TRP A 32 0.748 10.338 -0.651 1.00 0.53 C ATOM 441 CZ3 TRP A 32 -1.202 10.894 0.691 1.00 0.50 C ATOM 442 CH2 TRP A 32 -0.415 11.101 -0.455 1.00 0.54 C ATOM 0 H TRP A 32 0.685 5.172 3.431 1.00 0.45 H new ATOM 0 HA TRP A 32 2.573 7.028 4.198 1.00 0.44 H new ATOM 0 HB2 TRP A 32 -0.327 6.979 3.451 1.00 0.41 H new ATOM 0 HB3 TRP A 32 0.248 8.435 4.238 1.00 0.41 H new ATOM 0 HD1 TRP A 32 2.689 6.873 1.793 1.00 0.49 H new ATOM 0 HE1 TRP A 32 2.865 8.354 -0.307 1.00 0.52 H new ATOM 0 HE3 TRP A 32 -1.424 9.818 2.545 1.00 0.45 H new ATOM 0 HZ2 TRP A 32 1.355 10.483 -1.532 1.00 0.53 H new ATOM 0 HZ3 TRP A 32 -2.110 11.462 0.827 1.00 0.50 H new ATOM 0 HH2 TRP A 32 -0.704 11.845 -1.183 1.00 0.54 H new ATOM 453 N ASN A 33 0.576 6.197 6.657 1.00 0.45 N ATOM 454 CA ASN A 33 0.401 6.373 8.088 1.00 0.47 C ATOM 455 C ASN A 33 1.625 5.796 8.817 1.00 0.40 C ATOM 456 O ASN A 33 1.760 4.571 8.896 1.00 0.37 O ATOM 457 CB ASN A 33 -0.907 5.721 8.561 1.00 0.56 C ATOM 458 CG ASN A 33 -1.119 5.919 10.059 1.00 0.58 C ATOM 459 OD1 ASN A 33 -0.308 6.562 10.721 1.00 1.08 O ATOM 460 ND2 ASN A 33 -2.186 5.342 10.604 1.00 1.14 N ATOM 0 H ASN A 33 0.081 5.395 6.267 1.00 0.45 H new ATOM 0 HA ASN A 33 0.326 7.435 8.322 1.00 0.47 H new ATOM 0 HB2 ASN A 33 -1.747 6.149 8.014 1.00 0.56 H new ATOM 0 HB3 ASN A 33 -0.887 4.655 8.333 1.00 0.56 H new ATOM 0 HD21 ASN A 33 -2.354 5.425 11.607 1.00 1.14 H new ATOM 0 HD22 ASN A 33 -2.836 4.816 10.019 1.00 1.14 H new