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 11 ASN : amide:sc= -2.17! C(o=-2.7!,f=-11!) USER MOD Set 1.2: A 13 GLN : amide:sc= -0.581 K(o=-2.7,f=-0.77) USER MOD Single : A 1 ASP N :NH3+ -161:sc= -0.332 (180deg=-0.893) USER MOD Single : A 5 GLN : amide:sc= -0.327 X(o=-0.33,f=-0.017) USER MOD Single : A 6 SER OG : rot 78:sc= 0.0998 USER MOD Single : A 9 GLN : amide:sc= -0.0691 X(o=-0.069,f=-0.07) USER MOD Single : A 10 CYS SG : rot 180:sc= -1.22 USER MOD Single : A 16 HIS : no HE2:sc= -1.4 K(o=-1.4,f=-3!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= -0.467 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -172:sc= 0 (180deg=-0.0298) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.09) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.141 -10.788 -2.301 1.00 0.82 N ATOM 2 CA ASP A 1 0.233 -10.801 -3.728 1.00 0.59 C ATOM 3 C ASP A 1 0.803 -9.436 -4.125 1.00 0.42 C ATOM 4 O ASP A 1 1.274 -8.757 -3.219 1.00 0.60 O ATOM 5 CB ASP A 1 -0.943 -11.263 -4.590 1.00 0.71 C ATOM 6 CG ASP A 1 -0.437 -11.745 -5.932 1.00 1.62 C ATOM 7 OD1 ASP A 1 0.025 -12.905 -5.978 1.00 2.57 O ATOM 8 OD2 ASP A 1 -0.447 -10.905 -6.846 1.00 2.78 O ATOM 0 H1 ASP A 1 -0.218 -11.765 -1.953 1.00 0.82 H new ATOM 0 H2 ASP A 1 0.587 -10.283 -1.756 1.00 0.82 H new ATOM 0 H3 ASP A 1 -1.056 -10.307 -2.186 1.00 0.82 H new ATOM 0 HA ASP A 1 1.025 -11.529 -3.904 1.00 0.59 H new ATOM 0 HB2 ASP A 1 -1.483 -12.064 -4.085 1.00 0.71 H new ATOM 0 HB3 ASP A 1 -1.647 -10.443 -4.730 1.00 0.71 H new ATOM 13 N LEU A 2 0.782 -9.008 -5.396 1.00 0.34 N ATOM 14 CA LEU A 2 1.387 -7.734 -5.792 1.00 0.35 C ATOM 15 C LEU A 2 0.724 -6.562 -5.064 1.00 0.39 C ATOM 16 O LEU A 2 1.362 -5.551 -4.782 1.00 0.70 O ATOM 17 CB LEU A 2 1.375 -7.493 -7.311 1.00 0.35 C ATOM 18 CG LEU A 2 1.965 -8.630 -8.163 1.00 0.52 C ATOM 19 CD1 LEU A 2 0.900 -9.181 -9.119 1.00 2.07 C ATOM 20 CD2 LEU A 2 3.149 -8.125 -9.002 1.00 1.75 C ATOM 0 H LEU A 2 0.353 -9.526 -6.163 1.00 0.34 H new ATOM 0 HA LEU A 2 2.434 -7.799 -5.496 1.00 0.35 H new ATOM 0 HB2 LEU A 2 0.346 -7.321 -7.627 1.00 0.35 H new ATOM 0 HB3 LEU A 2 1.930 -6.579 -7.521 1.00 0.35 H new ATOM 0 HG LEU A 2 2.304 -9.412 -7.484 1.00 0.52 H new ATOM 0 HD11 LEU A 2 1.329 -9.985 -9.717 1.00 2.07 H new ATOM 0 HD12 LEU A 2 0.058 -9.566 -8.543 1.00 2.07 H new ATOM 0 HD13 LEU A 2 0.555 -8.384 -9.777 1.00 2.07 H new ATOM 0 HD21 LEU A 2 3.550 -8.946 -9.596 1.00 1.75 H new ATOM 0 HD22 LEU A 2 2.812 -7.328 -9.665 1.00 1.75 H new ATOM 0 HD23 LEU A 2 3.926 -7.742 -8.341 1.00 1.75 H new ATOM 32 N CYS A 3 -0.563 -6.684 -4.749 1.00 0.26 N ATOM 33 CA CYS A 3 -1.232 -5.653 -3.971 1.00 0.23 C ATOM 34 C CYS A 3 -0.715 -5.652 -2.534 1.00 0.21 C ATOM 35 O CYS A 3 -0.030 -4.726 -2.116 1.00 0.27 O ATOM 36 CB CYS A 3 -2.749 -5.809 -4.014 1.00 0.30 C ATOM 37 SG CYS A 3 -3.599 -4.597 -2.969 1.00 0.29 S ATOM 0 H CYS A 3 -1.152 -7.473 -5.016 1.00 0.26 H new ATOM 0 HA CYS A 3 -0.999 -4.688 -4.421 1.00 0.23 H new ATOM 0 HB2 CYS A 3 -3.093 -5.702 -5.043 1.00 0.30 H new ATOM 0 HB3 CYS A 3 -3.017 -6.815 -3.691 1.00 0.30 H new ATOM 42 N GLU A 4 -1.020 -6.710 -1.785 1.00 0.27 N ATOM 43 CA GLU A 4 -0.613 -6.850 -0.390 1.00 0.34 C ATOM 44 C GLU A 4 0.878 -6.565 -0.188 1.00 0.33 C ATOM 45 O GLU A 4 1.233 -5.856 0.753 1.00 0.34 O ATOM 46 CB GLU A 4 -0.997 -8.244 0.099 1.00 0.47 C ATOM 47 CG GLU A 4 -0.423 -8.632 1.465 1.00 0.60 C ATOM 48 CD GLU A 4 -0.842 -10.054 1.798 1.00 1.16 C ATOM 49 OE1 GLU A 4 -0.742 -10.883 0.863 1.00 1.75 O ATOM 50 OE2 GLU A 4 -1.260 -10.272 2.955 1.00 2.13 O ATOM 0 H GLU A 4 -1.562 -7.501 -2.134 1.00 0.27 H new ATOM 0 HA GLU A 4 -1.138 -6.103 0.206 1.00 0.34 H new ATOM 0 HB2 GLU A 4 -2.084 -8.309 0.147 1.00 0.47 H new ATOM 0 HB3 GLU A 4 -0.666 -8.975 -0.638 1.00 0.47 H new ATOM 0 HG2 GLU A 4 0.664 -8.554 1.451 1.00 0.60 H new ATOM 0 HG3 GLU A 4 -0.782 -7.945 2.232 1.00 0.60 H new ATOM 57 N GLN A 5 1.763 -7.079 -1.053 1.00 0.37 N ATOM 58 CA GLN A 5 3.185 -6.776 -0.922 1.00 0.44 C ATOM 59 C GLN A 5 3.424 -5.267 -0.888 1.00 0.45 C ATOM 60 O GLN A 5 4.301 -4.807 -0.173 1.00 0.53 O ATOM 61 CB GLN A 5 4.053 -7.495 -1.961 1.00 0.57 C ATOM 62 CG GLN A 5 4.164 -6.752 -3.297 1.00 2.33 C ATOM 63 CD GLN A 5 4.996 -7.508 -4.325 1.00 3.04 C ATOM 64 OE1 GLN A 5 5.845 -6.930 -4.995 1.00 4.06 O ATOM 65 NE2 GLN A 5 4.754 -8.808 -4.470 1.00 3.37 N ATOM 0 H GLN A 5 1.523 -7.692 -1.832 1.00 0.37 H new ATOM 0 HA GLN A 5 3.509 -7.177 0.039 1.00 0.44 H new ATOM 0 HB2 GLN A 5 5.053 -7.636 -1.550 1.00 0.57 H new ATOM 0 HB3 GLN A 5 3.640 -8.487 -2.141 1.00 0.57 H new ATOM 0 HG2 GLN A 5 3.165 -6.584 -3.698 1.00 2.33 H new ATOM 0 HG3 GLN A 5 4.609 -5.771 -3.126 1.00 2.33 H new ATOM 0 HE21 GLN A 5 4.041 -9.261 -3.898 1.00 3.37 H new ATOM 0 HE22 GLN A 5 5.281 -9.352 -5.153 1.00 3.37 H new ATOM 74 N SER A 6 2.639 -4.470 -1.610 1.00 0.42 N ATOM 75 CA SER A 6 2.782 -3.028 -1.540 1.00 0.44 C ATOM 76 C SER A 6 2.483 -2.471 -0.149 1.00 0.48 C ATOM 77 O SER A 6 3.043 -1.447 0.225 1.00 0.65 O ATOM 78 CB SER A 6 1.942 -2.351 -2.616 1.00 0.47 C ATOM 79 OG SER A 6 2.341 -2.831 -3.880 1.00 1.38 O ATOM 0 H SER A 6 1.908 -4.798 -2.241 1.00 0.42 H new ATOM 0 HA SER A 6 3.830 -2.799 -1.733 1.00 0.44 H new ATOM 0 HB2 SER A 6 0.884 -2.556 -2.452 1.00 0.47 H new ATOM 0 HB3 SER A 6 2.068 -1.269 -2.567 1.00 0.47 H new ATOM 0 HG SER A 6 1.950 -3.717 -4.032 1.00 1.38 H new ATOM 85 N ALA A 7 1.640 -3.141 0.633 1.00 0.39 N ATOM 86 CA ALA A 7 1.371 -2.753 2.008 1.00 0.45 C ATOM 87 C ALA A 7 2.482 -3.280 2.914 1.00 0.54 C ATOM 88 O ALA A 7 3.032 -2.557 3.739 1.00 0.69 O ATOM 89 CB ALA A 7 -0.012 -3.254 2.433 1.00 0.43 C ATOM 0 H ALA A 7 1.126 -3.968 0.328 1.00 0.39 H new ATOM 0 HA ALA A 7 1.360 -1.667 2.095 1.00 0.45 H new ATOM 0 HB1 ALA A 7 -0.205 -2.959 3.464 1.00 0.43 H new ATOM 0 HB2 ALA A 7 -0.772 -2.820 1.783 1.00 0.43 H new ATOM 0 HB3 ALA A 7 -0.045 -4.341 2.354 1.00 0.43 H new ATOM 95 N LEU A 8 2.819 -4.555 2.731 1.00 0.50 N ATOM 96 CA LEU A 8 3.728 -5.329 3.559 1.00 0.58 C ATOM 97 C LEU A 8 5.175 -4.832 3.407 1.00 0.54 C ATOM 98 O LEU A 8 5.833 -4.528 4.398 1.00 0.66 O ATOM 99 CB LEU A 8 3.496 -6.810 3.195 1.00 0.71 C ATOM 100 CG LEU A 8 4.709 -7.731 3.316 1.00 0.88 C ATOM 101 CD1 LEU A 8 5.157 -7.896 4.774 1.00 2.07 C ATOM 102 CD2 LEU A 8 4.391 -9.093 2.686 1.00 1.90 C ATOM 0 H LEU A 8 2.442 -5.102 1.957 1.00 0.50 H new ATOM 0 HA LEU A 8 3.534 -5.206 4.624 1.00 0.58 H new ATOM 0 HB2 LEU A 8 2.704 -7.200 3.834 1.00 0.71 H new ATOM 0 HB3 LEU A 8 3.130 -6.858 2.169 1.00 0.71 H new ATOM 0 HG LEU A 8 5.538 -7.272 2.778 1.00 0.88 H new ATOM 0 HD11 LEU A 8 6.022 -8.558 4.816 1.00 2.07 H new ATOM 0 HD12 LEU A 8 5.425 -6.923 5.185 1.00 2.07 H new ATOM 0 HD13 LEU A 8 4.343 -8.325 5.358 1.00 2.07 H new ATOM 0 HD21 LEU A 8 5.259 -9.746 2.775 1.00 1.90 H new ATOM 0 HD22 LEU A 8 3.543 -9.544 3.202 1.00 1.90 H new ATOM 0 HD23 LEU A 8 4.144 -8.958 1.633 1.00 1.90 H new ATOM 114 N GLN A 9 5.677 -4.747 2.171 1.00 0.45 N ATOM 115 CA GLN A 9 6.977 -4.181 1.837 1.00 0.45 C ATOM 116 C GLN A 9 6.912 -2.658 1.732 1.00 0.40 C ATOM 117 O GLN A 9 7.953 -2.022 1.591 1.00 0.48 O ATOM 118 CB GLN A 9 7.488 -4.772 0.517 1.00 0.52 C ATOM 119 CG GLN A 9 8.122 -6.157 0.697 1.00 0.76 C ATOM 120 CD GLN A 9 7.521 -7.187 -0.251 1.00 0.74 C ATOM 121 OE1 GLN A 9 7.639 -7.067 -1.466 1.00 1.85 O ATOM 122 NE2 GLN A 9 6.870 -8.214 0.288 1.00 1.02 N ATOM 0 H GLN A 9 5.169 -5.083 1.353 1.00 0.45 H new ATOM 0 HA GLN A 9 7.668 -4.437 2.640 1.00 0.45 H new ATOM 0 HB2 GLN A 9 6.661 -4.844 -0.189 1.00 0.52 H new ATOM 0 HB3 GLN A 9 8.222 -4.095 0.080 1.00 0.52 H new ATOM 0 HG2 GLN A 9 9.196 -6.089 0.525 1.00 0.76 H new ATOM 0 HG3 GLN A 9 7.984 -6.488 1.726 1.00 0.76 H new ATOM 0 HE21 GLN A 9 6.787 -8.290 1.302 1.00 1.02 H new ATOM 0 HE22 GLN A 9 6.454 -8.926 -0.312 1.00 1.02 H new ATOM 131 N CYS A 10 5.714 -2.069 1.818 1.00 0.46 N ATOM 132 CA CYS A 10 5.560 -0.641 2.061 1.00 0.43 C ATOM 133 C CYS A 10 5.914 0.169 0.811 1.00 0.40 C ATOM 134 O CYS A 10 6.580 1.200 0.865 1.00 0.50 O ATOM 135 CB CYS A 10 6.381 -0.269 3.299 1.00 0.57 C ATOM 136 SG CYS A 10 5.783 1.116 4.266 1.00 1.16 S ATOM 0 H CYS A 10 4.831 -2.571 1.721 1.00 0.46 H new ATOM 0 HA CYS A 10 4.519 -0.393 2.269 1.00 0.43 H new ATOM 0 HB2 CYS A 10 6.433 -1.142 3.949 1.00 0.57 H new ATOM 0 HB3 CYS A 10 7.399 -0.048 2.980 1.00 0.57 H new ATOM 0 HG CYS A 10 6.574 1.312 5.279 1.00 1.16 H new ATOM 141 N ASN A 11 5.447 -0.323 -0.339 1.00 0.45 N ATOM 142 CA ASN A 11 5.691 0.235 -1.655 1.00 0.40 C ATOM 143 C ASN A 11 4.540 1.166 -2.027 1.00 0.38 C ATOM 144 O ASN A 11 3.579 0.749 -2.673 1.00 0.37 O ATOM 145 CB ASN A 11 5.850 -0.898 -2.678 1.00 0.40 C ATOM 146 CG ASN A 11 6.173 -0.387 -4.073 1.00 0.39 C ATOM 147 OD1 ASN A 11 6.207 0.813 -4.316 1.00 1.28 O ATOM 148 ND2 ASN A 11 6.352 -1.291 -5.028 1.00 1.84 N ATOM 0 H ASN A 11 4.863 -1.159 -0.371 1.00 0.45 H new ATOM 0 HA ASN A 11 6.615 0.814 -1.652 1.00 0.40 H new ATOM 0 HB2 ASN A 11 6.642 -1.570 -2.349 1.00 0.40 H new ATOM 0 HB3 ASN A 11 4.930 -1.482 -2.713 1.00 0.40 H new ATOM 0 HD21 ASN A 11 6.522 -0.992 -5.988 1.00 1.84 H new ATOM 0 HD22 ASN A 11 6.319 -2.285 -4.802 1.00 1.84 H new ATOM 155 N GLU A 12 4.674 2.443 -1.660 1.00 0.42 N ATOM 156 CA GLU A 12 3.811 3.530 -2.106 1.00 0.45 C ATOM 157 C GLU A 12 3.447 3.391 -3.593 1.00 0.38 C ATOM 158 O GLU A 12 2.296 3.583 -3.976 1.00 0.42 O ATOM 159 CB GLU A 12 4.544 4.855 -1.830 1.00 0.57 C ATOM 160 CG GLU A 12 3.855 6.080 -2.444 1.00 0.92 C ATOM 161 CD GLU A 12 4.505 7.371 -1.971 1.00 2.09 C ATOM 162 OE1 GLU A 12 5.752 7.423 -2.001 1.00 2.97 O ATOM 163 OE2 GLU A 12 3.740 8.273 -1.569 1.00 3.20 O ATOM 0 H GLU A 12 5.409 2.754 -1.025 1.00 0.42 H new ATOM 0 HA GLU A 12 2.868 3.502 -1.559 1.00 0.45 H new ATOM 0 HB2 GLU A 12 4.626 4.997 -0.752 1.00 0.57 H new ATOM 0 HB3 GLU A 12 5.559 4.786 -2.220 1.00 0.57 H new ATOM 0 HG2 GLU A 12 3.905 6.022 -3.531 1.00 0.92 H new ATOM 0 HG3 GLU A 12 2.799 6.081 -2.173 1.00 0.92 H new ATOM 170 N GLN A 13 4.421 3.051 -4.443 1.00 0.35 N ATOM 171 CA GLN A 13 4.221 3.049 -5.884 1.00 0.36 C ATOM 172 C GLN A 13 3.269 1.920 -6.213 1.00 0.33 C ATOM 173 O GLN A 13 2.205 2.118 -6.792 1.00 0.30 O ATOM 174 CB GLN A 13 5.584 2.932 -6.586 1.00 0.45 C ATOM 175 CG GLN A 13 5.616 2.195 -7.937 1.00 0.56 C ATOM 176 CD GLN A 13 6.088 0.749 -7.874 1.00 1.78 C ATOM 177 OE1 GLN A 13 5.341 -0.170 -8.181 1.00 3.37 O ATOM 178 NE2 GLN A 13 7.350 0.534 -7.514 1.00 2.50 N ATOM 0 H GLN A 13 5.358 2.773 -4.150 1.00 0.35 H new ATOM 0 HA GLN A 13 3.775 3.977 -6.242 1.00 0.36 H new ATOM 0 HB2 GLN A 13 5.972 3.939 -6.741 1.00 0.45 H new ATOM 0 HB3 GLN A 13 6.271 2.426 -5.908 1.00 0.45 H new ATOM 0 HG2 GLN A 13 4.615 2.216 -8.368 1.00 0.56 H new ATOM 0 HG3 GLN A 13 6.267 2.744 -8.617 1.00 0.56 H new ATOM 0 HE21 GLN A 13 7.950 1.320 -7.263 1.00 2.50 H new ATOM 0 HE22 GLN A 13 7.718 -0.417 -7.489 1.00 2.50 H new ATOM 187 N GLY A 14 3.680 0.733 -5.802 1.00 0.34 N ATOM 188 CA GLY A 14 2.914 -0.493 -5.928 1.00 0.33 C ATOM 189 C GLY A 14 1.495 -0.345 -5.367 1.00 0.26 C ATOM 190 O GLY A 14 0.552 -0.921 -5.905 1.00 0.23 O ATOM 0 H GLY A 14 4.587 0.592 -5.357 1.00 0.34 H new ATOM 0 HA2 GLY A 14 2.860 -0.780 -6.978 1.00 0.33 H new ATOM 0 HA3 GLY A 14 3.429 -1.298 -5.403 1.00 0.33 H new ATOM 194 N CYS A 15 1.300 0.448 -4.313 1.00 0.29 N ATOM 195 CA CYS A 15 -0.039 0.724 -3.800 1.00 0.25 C ATOM 196 C CYS A 15 -0.947 1.420 -4.828 1.00 0.23 C ATOM 197 O CYS A 15 -2.164 1.325 -4.720 1.00 0.26 O ATOM 198 CB CYS A 15 0.015 1.548 -2.517 1.00 0.27 C ATOM 199 SG CYS A 15 0.544 0.716 -0.996 1.00 0.27 S ATOM 0 H CYS A 15 2.051 0.909 -3.800 1.00 0.29 H new ATOM 0 HA CYS A 15 -0.478 -0.250 -3.583 1.00 0.25 H new ATOM 0 HB2 CYS A 15 0.686 2.390 -2.688 1.00 0.27 H new ATOM 0 HB3 CYS A 15 -0.978 1.962 -2.344 1.00 0.27 H new ATOM 204 N HIS A 16 -0.392 2.124 -5.815 1.00 0.24 N ATOM 205 CA HIS A 16 -1.150 2.616 -6.968 1.00 0.24 C ATOM 206 C HIS A 16 -1.029 1.677 -8.171 1.00 0.24 C ATOM 207 O HIS A 16 -1.981 1.523 -8.930 1.00 0.28 O ATOM 208 CB HIS A 16 -0.683 4.022 -7.359 1.00 0.31 C ATOM 209 CG HIS A 16 -1.095 5.075 -6.367 1.00 0.39 C ATOM 210 ND1 HIS A 16 -2.257 5.809 -6.416 1.00 0.79 N ATOM 211 CD2 HIS A 16 -0.379 5.492 -5.280 1.00 0.75 C ATOM 212 CE1 HIS A 16 -2.243 6.652 -5.369 1.00 0.70 C ATOM 213 NE2 HIS A 16 -1.124 6.495 -4.652 1.00 0.66 N ATOM 0 H HIS A 16 0.598 2.370 -5.838 1.00 0.24 H new ATOM 0 HA HIS A 16 -2.199 2.653 -6.673 1.00 0.24 H new ATOM 0 HB2 HIS A 16 0.403 4.025 -7.454 1.00 0.31 H new ATOM 0 HB3 HIS A 16 -1.089 4.275 -8.338 1.00 0.31 H new ATOM 0 HD1 HIS A 16 -2.993 5.729 -7.117 1.00 0.79 H new ATOM 0 HD2 HIS A 16 0.583 5.117 -4.965 1.00 0.75 H new ATOM 0 HE1 HIS A 16 -3.027 7.358 -5.138 1.00 0.70 H new ATOM 221 N ASN A 17 0.161 1.115 -8.392 1.00 0.23 N ATOM 222 CA ASN A 17 0.491 0.381 -9.608 1.00 0.27 C ATOM 223 C ASN A 17 -0.059 -1.042 -9.551 1.00 0.28 C ATOM 224 O ASN A 17 -0.677 -1.522 -10.497 1.00 0.44 O ATOM 225 CB ASN A 17 2.018 0.363 -9.810 1.00 0.34 C ATOM 226 CG ASN A 17 2.421 0.909 -11.173 1.00 0.56 C ATOM 227 OD1 ASN A 17 2.327 0.217 -12.180 1.00 1.00 O ATOM 228 ND2 ASN A 17 2.885 2.155 -11.218 1.00 1.55 N ATOM 0 H ASN A 17 0.929 1.159 -7.722 1.00 0.23 H new ATOM 0 HA ASN A 17 0.027 0.885 -10.456 1.00 0.27 H new ATOM 0 HB2 ASN A 17 2.494 0.954 -9.028 1.00 0.34 H new ATOM 0 HB3 ASN A 17 2.385 -0.658 -9.706 1.00 0.34 H new ATOM 0 HD21 ASN A 17 3.175 2.560 -12.108 1.00 1.55 H new ATOM 0 HD22 ASN A 17 2.951 2.706 -10.362 1.00 1.55 H new ATOM 235 N PHE A 18 0.227 -1.733 -8.447 1.00 0.19 N ATOM 236 CA PHE A 18 -0.076 -3.135 -8.236 1.00 0.21 C ATOM 237 C PHE A 18 -1.459 -3.293 -7.598 1.00 0.19 C ATOM 238 O PHE A 18 -2.249 -4.123 -8.041 1.00 0.22 O ATOM 239 CB PHE A 18 0.990 -3.776 -7.335 1.00 0.25 C ATOM 240 CG PHE A 18 2.462 -3.636 -7.713 1.00 0.29 C ATOM 241 CD1 PHE A 18 2.864 -3.257 -9.009 1.00 1.47 C ATOM 242 CD2 PHE A 18 3.448 -3.925 -6.748 1.00 1.33 C ATOM 243 CE1 PHE A 18 4.224 -3.033 -9.289 1.00 1.50 C ATOM 244 CE2 PHE A 18 4.811 -3.763 -7.046 1.00 1.34 C ATOM 245 CZ PHE A 18 5.198 -3.282 -8.306 1.00 0.46 C ATOM 0 H PHE A 18 0.695 -1.307 -7.647 1.00 0.19 H new ATOM 0 HA PHE A 18 -0.076 -3.638 -9.203 1.00 0.21 H new ATOM 0 HB2 PHE A 18 0.867 -3.362 -6.334 1.00 0.25 H new ATOM 0 HB3 PHE A 18 0.767 -4.841 -7.269 1.00 0.25 H new ATOM 0 HD1 PHE A 18 2.126 -3.138 -9.789 1.00 1.47 H new ATOM 0 HD2 PHE A 18 3.152 -4.274 -5.770 1.00 1.33 H new ATOM 0 HE1 PHE A 18 4.521 -2.669 -10.261 1.00 1.50 H new ATOM 0 HE2 PHE A 18 5.559 -4.008 -6.307 1.00 1.34 H new ATOM 0 HZ PHE A 18 6.241 -3.103 -8.520 1.00 0.46 H new ATOM 255 N CYS A 19 -1.748 -2.537 -6.530 1.00 0.18 N ATOM 256 CA CYS A 19 -3.072 -2.585 -5.911 1.00 0.18 C ATOM 257 C CYS A 19 -4.110 -1.946 -6.829 1.00 0.17 C ATOM 258 O CYS A 19 -3.811 -1.025 -7.586 1.00 0.20 O ATOM 259 CB CYS A 19 -3.111 -1.906 -4.538 1.00 0.21 C ATOM 260 SG CYS A 19 -2.486 -2.836 -3.125 1.00 0.23 S ATOM 0 H CYS A 19 -1.092 -1.895 -6.085 1.00 0.18 H new ATOM 0 HA CYS A 19 -3.307 -3.638 -5.759 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -2.543 -0.978 -4.606 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -4.145 -1.632 -4.328 1.00 0.21 H new ATOM 265 N SER A 20 -5.345 -2.440 -6.735 1.00 0.22 N ATOM 266 CA SER A 20 -6.487 -1.928 -7.484 1.00 0.25 C ATOM 267 C SER A 20 -6.953 -0.609 -6.846 1.00 0.26 C ATOM 268 O SER A 20 -6.579 -0.330 -5.708 1.00 0.26 O ATOM 269 CB SER A 20 -7.586 -3.005 -7.485 1.00 0.37 C ATOM 270 OG SER A 20 -8.088 -3.198 -8.792 1.00 2.10 O ATOM 0 H SER A 20 -5.581 -3.222 -6.124 1.00 0.22 H new ATOM 0 HA SER A 20 -6.225 -1.712 -8.520 1.00 0.25 H new ATOM 0 HB2 SER A 20 -7.185 -3.943 -7.101 1.00 0.37 H new ATOM 0 HB3 SER A 20 -8.395 -2.708 -6.818 1.00 0.37 H new ATOM 0 HG SER A 20 -8.785 -3.887 -8.776 1.00 2.10 H new ATOM 276 N PRO A 21 -7.782 0.212 -7.515 1.00 0.34 N ATOM 277 CA PRO A 21 -8.150 1.522 -7.000 1.00 0.32 C ATOM 278 C PRO A 21 -8.948 1.462 -5.691 1.00 0.31 C ATOM 279 O PRO A 21 -8.945 2.438 -4.942 1.00 0.32 O ATOM 280 CB PRO A 21 -8.911 2.230 -8.122 1.00 0.35 C ATOM 281 CG PRO A 21 -9.377 1.108 -9.048 1.00 0.38 C ATOM 282 CD PRO A 21 -8.371 -0.022 -8.822 1.00 0.46 C ATOM 0 HA PRO A 21 -7.255 2.080 -6.726 1.00 0.32 H new ATOM 0 HB2 PRO A 21 -9.756 2.796 -7.730 1.00 0.35 H new ATOM 0 HB3 PRO A 21 -8.271 2.937 -8.649 1.00 0.35 H new ATOM 0 HG2 PRO A 21 -10.391 0.790 -8.806 1.00 0.38 H new ATOM 0 HG3 PRO A 21 -9.384 1.430 -10.089 1.00 0.38 H new ATOM 0 HD2 PRO A 21 -8.863 -0.994 -8.858 1.00 0.46 H new ATOM 0 HD3 PRO A 21 -7.606 -0.023 -9.599 1.00 0.46 H new ATOM 290 N GLU A 22 -9.619 0.341 -5.406 1.00 0.33 N ATOM 291 CA GLU A 22 -10.316 0.141 -4.137 1.00 0.35 C ATOM 292 C GLU A 22 -9.315 -0.069 -3.002 1.00 0.30 C ATOM 293 O GLU A 22 -9.458 0.507 -1.924 1.00 0.32 O ATOM 294 CB GLU A 22 -11.288 -1.050 -4.218 1.00 0.41 C ATOM 295 CG GLU A 22 -12.743 -0.573 -4.128 1.00 0.54 C ATOM 296 CD GLU A 22 -13.716 -1.741 -4.035 1.00 2.34 C ATOM 297 OE1 GLU A 22 -13.483 -2.731 -4.760 1.00 3.75 O ATOM 298 OE2 GLU A 22 -14.677 -1.614 -3.247 1.00 2.91 O ATOM 0 H GLU A 22 -9.692 -0.449 -6.048 1.00 0.33 H new ATOM 0 HA GLU A 22 -10.897 1.040 -3.930 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -11.134 -1.588 -5.154 1.00 0.41 H new ATOM 0 HB3 GLU A 22 -11.080 -1.751 -3.410 1.00 0.41 H new ATOM 0 HG2 GLU A 22 -12.862 0.069 -3.255 1.00 0.54 H new ATOM 0 HG3 GLU A 22 -12.982 0.031 -5.003 1.00 0.54 H new ATOM 305 N ASP A 23 -8.297 -0.897 -3.252 1.00 0.26 N ATOM 306 CA ASP A 23 -7.287 -1.215 -2.256 1.00 0.25 C ATOM 307 C ASP A 23 -6.284 -0.075 -2.132 1.00 0.23 C ATOM 308 O ASP A 23 -5.734 0.117 -1.059 1.00 0.25 O ATOM 309 CB ASP A 23 -6.590 -2.546 -2.574 1.00 0.29 C ATOM 310 CG ASP A 23 -7.251 -3.722 -1.864 1.00 0.37 C ATOM 311 OD1 ASP A 23 -8.501 -3.760 -1.868 1.00 1.84 O ATOM 312 OD2 ASP A 23 -6.493 -4.565 -1.343 1.00 1.76 O ATOM 0 H ASP A 23 -8.156 -1.361 -4.149 1.00 0.26 H new ATOM 0 HA ASP A 23 -7.783 -1.334 -1.293 1.00 0.25 H new ATOM 0 HB2 ASP A 23 -6.608 -2.716 -3.650 1.00 0.29 H new ATOM 0 HB3 ASP A 23 -5.543 -2.486 -2.278 1.00 0.29 H new ATOM 317 N LYS A 24 -6.057 0.697 -3.199 1.00 0.22 N ATOM 318 CA LYS A 24 -5.185 1.868 -3.229 1.00 0.21 C ATOM 319 C LYS A 24 -5.155 2.652 -1.905 1.00 0.21 C ATOM 320 O LYS A 24 -4.092 2.727 -1.295 1.00 0.22 O ATOM 321 CB LYS A 24 -5.531 2.734 -4.456 1.00 0.27 C ATOM 322 CG LYS A 24 -4.897 4.134 -4.460 1.00 0.44 C ATOM 323 CD LYS A 24 -5.449 5.039 -5.576 1.00 0.55 C ATOM 324 CE LYS A 24 -6.978 5.224 -5.501 1.00 2.25 C ATOM 325 NZ LYS A 24 -7.437 6.518 -6.046 1.00 2.43 N ATOM 0 H LYS A 24 -6.496 0.513 -4.101 1.00 0.22 H new ATOM 0 HA LYS A 24 -4.157 1.523 -3.338 1.00 0.21 H new ATOM 0 HB2 LYS A 24 -5.216 2.206 -5.356 1.00 0.27 H new ATOM 0 HB3 LYS A 24 -6.614 2.842 -4.513 1.00 0.27 H new ATOM 0 HG2 LYS A 24 -5.071 4.609 -3.495 1.00 0.44 H new ATOM 0 HG3 LYS A 24 -3.818 4.038 -4.578 1.00 0.44 H new ATOM 0 HD2 LYS A 24 -4.967 6.015 -5.516 1.00 0.55 H new ATOM 0 HD3 LYS A 24 -5.187 4.613 -6.545 1.00 0.55 H new ATOM 0 HE2 LYS A 24 -7.462 4.415 -6.048 1.00 2.25 H new ATOM 0 HE3 LYS A 24 -7.297 5.142 -4.462 1.00 2.25 H new ATOM 0 HZ1 LYS A 24 -8.472 6.581 -5.967 1.00 2.43 H new ATOM 0 HZ2 LYS A 24 -7.001 7.295 -5.510 1.00 2.43 H new ATOM 0 HZ3 LYS A 24 -7.162 6.591 -7.046 1.00 2.43 H new ATOM 339 N PRO A 25 -6.257 3.262 -1.435 1.00 0.26 N ATOM 340 CA PRO A 25 -6.251 4.000 -0.182 1.00 0.31 C ATOM 341 C PRO A 25 -5.944 3.063 0.985 1.00 0.33 C ATOM 342 O PRO A 25 -5.144 3.391 1.854 1.00 0.36 O ATOM 343 CB PRO A 25 -7.641 4.626 -0.056 1.00 0.37 C ATOM 344 CG PRO A 25 -8.536 3.721 -0.902 1.00 0.38 C ATOM 345 CD PRO A 25 -7.594 3.232 -1.998 1.00 0.32 C ATOM 0 HA PRO A 25 -5.480 4.770 -0.165 1.00 0.31 H new ATOM 0 HB2 PRO A 25 -7.972 4.656 0.982 1.00 0.37 H new ATOM 0 HB3 PRO A 25 -7.651 5.652 -0.423 1.00 0.37 H new ATOM 0 HG2 PRO A 25 -8.940 2.894 -0.318 1.00 0.38 H new ATOM 0 HG3 PRO A 25 -9.386 4.265 -1.314 1.00 0.38 H new ATOM 0 HD2 PRO A 25 -7.859 2.223 -2.316 1.00 0.32 H new ATOM 0 HD3 PRO A 25 -7.659 3.871 -2.879 1.00 0.32 H new ATOM 353 N GLY A 26 -6.558 1.883 0.994 1.00 0.35 N ATOM 354 CA GLY A 26 -6.272 0.852 1.979 1.00 0.40 C ATOM 355 C GLY A 26 -4.774 0.537 2.081 1.00 0.38 C ATOM 356 O GLY A 26 -4.277 0.243 3.158 1.00 0.45 O ATOM 0 H GLY A 26 -7.270 1.617 0.314 1.00 0.35 H new ATOM 0 HA2 GLY A 26 -6.640 1.173 2.954 1.00 0.40 H new ATOM 0 HA3 GLY A 26 -6.814 -0.057 1.717 1.00 0.40 H new ATOM 360 N CYS A 27 -4.053 0.561 0.964 1.00 0.32 N ATOM 361 CA CYS A 27 -2.652 0.186 0.889 1.00 0.31 C ATOM 362 C CYS A 27 -1.792 1.398 1.204 1.00 0.31 C ATOM 363 O CYS A 27 -1.071 1.428 2.194 1.00 0.40 O ATOM 364 CB CYS A 27 -2.373 -0.360 -0.512 1.00 0.29 C ATOM 365 SG CYS A 27 -0.691 -0.949 -0.814 1.00 0.30 S ATOM 0 H CYS A 27 -4.440 0.850 0.066 1.00 0.32 H new ATOM 0 HA CYS A 27 -2.412 -0.589 1.617 1.00 0.31 H new ATOM 0 HB2 CYS A 27 -3.064 -1.181 -0.704 1.00 0.29 H new ATOM 0 HB3 CYS A 27 -2.598 0.423 -1.237 1.00 0.29 H new ATOM 370 N LEU A 28 -1.887 2.412 0.344 1.00 0.25 N ATOM 371 CA LEU A 28 -1.071 3.613 0.410 1.00 0.25 C ATOM 372 C LEU A 28 -1.480 4.417 1.607 1.00 0.25 C ATOM 373 O LEU A 28 -0.640 4.786 2.400 1.00 0.28 O ATOM 374 CB LEU A 28 -1.141 4.426 -0.886 1.00 0.26 C ATOM 375 CG LEU A 28 -1.151 5.969 -0.761 1.00 0.28 C ATOM 376 CD1 LEU A 28 0.023 6.573 -1.535 1.00 0.31 C ATOM 377 CD2 LEU A 28 -2.500 6.552 -1.202 1.00 0.31 C ATOM 0 H LEU A 28 -2.549 2.416 -0.432 1.00 0.25 H new ATOM 0 HA LEU A 28 -0.025 3.327 0.521 1.00 0.25 H new ATOM 0 HB2 LEU A 28 -0.290 4.144 -1.506 1.00 0.26 H new ATOM 0 HB3 LEU A 28 -2.041 4.126 -1.423 1.00 0.26 H new ATOM 0 HG LEU A 28 -1.024 6.236 0.288 1.00 0.28 H new ATOM 0 HD11 LEU A 28 0.003 7.658 -1.438 1.00 0.31 H new ATOM 0 HD12 LEU A 28 0.960 6.190 -1.132 1.00 0.31 H new ATOM 0 HD13 LEU A 28 -0.057 6.301 -2.588 1.00 0.31 H new ATOM 0 HD21 LEU A 28 -2.477 7.637 -1.103 1.00 0.31 H new ATOM 0 HD22 LEU A 28 -2.689 6.286 -2.242 1.00 0.31 H new ATOM 0 HD23 LEU A 28 -3.294 6.147 -0.574 1.00 0.31 H new ATOM 389 N GLY A 29 -2.759 4.733 1.717 1.00 0.24 N ATOM 390 CA GLY A 29 -3.267 5.484 2.857 1.00 0.26 C ATOM 391 C GLY A 29 -2.794 4.876 4.183 1.00 0.28 C ATOM 392 O GLY A 29 -2.435 5.614 5.098 1.00 0.35 O ATOM 0 H GLY A 29 -3.469 4.481 1.029 1.00 0.24 H new ATOM 0 HA2 GLY A 29 -2.933 6.520 2.790 1.00 0.26 H new ATOM 0 HA3 GLY A 29 -4.357 5.498 2.829 1.00 0.26 H new ATOM 396 N MET A 30 -2.744 3.540 4.285 1.00 0.26 N ATOM 397 CA MET A 30 -2.162 2.900 5.463 1.00 0.31 C ATOM 398 C MET A 30 -0.635 3.056 5.486 1.00 0.33 C ATOM 399 O MET A 30 -0.085 3.474 6.497 1.00 0.38 O ATOM 400 CB MET A 30 -2.583 1.431 5.582 1.00 0.38 C ATOM 401 CG MET A 30 -4.078 1.280 5.900 1.00 1.06 C ATOM 402 SD MET A 30 -4.579 -0.426 6.274 1.00 2.13 S ATOM 403 CE MET A 30 -6.341 -0.372 5.884 1.00 2.95 C ATOM 0 H MET A 30 -3.094 2.895 3.577 1.00 0.26 H new ATOM 0 HA MET A 30 -2.557 3.414 6.339 1.00 0.31 H new ATOM 0 HB2 MET A 30 -2.358 0.914 4.650 1.00 0.38 H new ATOM 0 HB3 MET A 30 -1.996 0.949 6.364 1.00 0.38 H new ATOM 0 HG2 MET A 30 -4.325 1.916 6.750 1.00 1.06 H new ATOM 0 HG3 MET A 30 -4.659 1.642 5.052 1.00 1.06 H new ATOM 0 HE1 MET A 30 -6.812 -1.304 6.198 1.00 2.95 H new ATOM 0 HE2 MET A 30 -6.804 0.464 6.409 1.00 2.95 H new ATOM 0 HE3 MET A 30 -6.472 -0.243 4.810 1.00 2.95 H new ATOM 413 N VAL A 31 0.067 2.736 4.397 1.00 0.32 N ATOM 414 CA VAL A 31 1.522 2.868 4.309 1.00 0.38 C ATOM 415 C VAL A 31 1.995 4.277 4.699 1.00 0.40 C ATOM 416 O VAL A 31 2.945 4.427 5.459 1.00 0.47 O ATOM 417 CB VAL A 31 1.989 2.416 2.909 1.00 0.39 C ATOM 418 CG1 VAL A 31 3.310 3.045 2.452 1.00 0.62 C ATOM 419 CG2 VAL A 31 2.096 0.887 2.900 1.00 0.48 C ATOM 0 H VAL A 31 -0.362 2.375 3.545 1.00 0.32 H new ATOM 0 HA VAL A 31 1.994 2.211 5.039 1.00 0.38 H new ATOM 0 HB VAL A 31 1.244 2.765 2.194 1.00 0.39 H new ATOM 0 HG11 VAL A 31 3.565 2.674 1.459 1.00 0.62 H new ATOM 0 HG12 VAL A 31 3.204 4.129 2.418 1.00 0.62 H new ATOM 0 HG13 VAL A 31 4.101 2.779 3.153 1.00 0.62 H new ATOM 0 HG21 VAL A 31 2.425 0.551 1.917 1.00 0.48 H new ATOM 0 HG22 VAL A 31 2.817 0.568 3.653 1.00 0.48 H new ATOM 0 HG23 VAL A 31 1.122 0.453 3.124 1.00 0.48 H new ATOM 429 N TRP A 32 1.316 5.311 4.200 1.00 0.38 N ATOM 430 CA TRP A 32 1.551 6.709 4.522 1.00 0.39 C ATOM 431 C TRP A 32 1.447 6.963 6.026 1.00 0.43 C ATOM 432 O TRP A 32 2.049 7.916 6.512 1.00 0.50 O ATOM 433 CB TRP A 32 0.547 7.596 3.761 1.00 0.32 C ATOM 434 CG TRP A 32 0.951 8.135 2.418 1.00 0.37 C ATOM 435 CD1 TRP A 32 1.956 7.684 1.631 1.00 0.43 C ATOM 436 CD2 TRP A 32 0.299 9.194 1.651 1.00 0.39 C ATOM 437 NE1 TRP A 32 2.023 8.449 0.485 1.00 0.50 N ATOM 438 CE2 TRP A 32 1.016 9.385 0.434 1.00 0.47 C ATOM 439 CE3 TRP A 32 -0.837 10.008 1.854 1.00 0.40 C ATOM 440 CZ2 TRP A 32 0.648 10.345 -0.518 1.00 0.55 C ATOM 441 CZ3 TRP A 32 -1.228 10.965 0.898 1.00 0.49 C ATOM 442 CH2 TRP A 32 -0.483 11.144 -0.282 1.00 0.56 C ATOM 0 H TRP A 32 0.555 5.186 3.532 1.00 0.38 H new ATOM 0 HA TRP A 32 2.565 6.962 4.213 1.00 0.39 H new ATOM 0 HB2 TRP A 32 -0.370 7.022 3.627 1.00 0.32 H new ATOM 0 HB3 TRP A 32 0.301 8.444 4.400 1.00 0.32 H new ATOM 0 HD1 TRP A 32 2.605 6.853 1.864 1.00 0.43 H new ATOM 0 HE1 TRP A 32 2.734 8.334 -0.238 1.00 0.50 H new ATOM 0 HE3 TRP A 32 -1.416 9.894 2.759 1.00 0.40 H new ATOM 0 HZ2 TRP A 32 1.226 10.469 -1.422 1.00 0.55 H new ATOM 0 HZ3 TRP A 32 -2.108 11.567 1.072 1.00 0.49 H new ATOM 0 HH2 TRP A 32 -0.779 11.892 -1.003 1.00 0.56 H new ATOM 453 N ASN A 33 0.680 6.154 6.763 1.00 0.41 N ATOM 454 CA ASN A 33 0.580 6.287 8.205 1.00 0.44 C ATOM 455 C ASN A 33 1.808 5.645 8.870 1.00 0.42 C ATOM 456 O ASN A 33 1.898 4.414 8.916 1.00 0.35 O ATOM 457 CB ASN A 33 -0.714 5.646 8.712 1.00 0.47 C ATOM 458 CG ASN A 33 -0.815 5.795 10.221 1.00 0.52 C ATOM 459 OD1 ASN A 33 -0.691 6.896 10.742 1.00 1.27 O ATOM 460 ND2 ASN A 33 -1.008 4.697 10.941 1.00 1.49 N ATOM 0 H ASN A 33 0.118 5.397 6.373 1.00 0.41 H new ATOM 0 HA ASN A 33 0.555 7.345 8.467 1.00 0.44 H new ATOM 0 HB2 ASN A 33 -1.573 6.116 8.234 1.00 0.47 H new ATOM 0 HB3 ASN A 33 -0.737 4.591 8.441 1.00 0.47 H new ATOM 0 HD21 ASN A 33 -1.057 4.756 11.958 1.00 1.49 H new ATOM 0 HD22 ASN A 33 -1.108 3.794 10.477 1.00 1.49 H new