USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=5 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 13 GLN : amide:sc= 0.613 X(o=1.5,f=1) USER MOD Set 1.2: A 17 ASN : amide:sc= 0.872 X(o=1.5,f=1) USER MOD Single : A 1 ASP N :NH3+ 162:sc= 1.15 (180deg=0.357) USER MOD Single : A 5 GLN : amide:sc= 1.03 K(o=1,f=-0.78) USER MOD Single : A 6 SER OG : rot 79:sc= 0.497 USER MOD Single : A 9 GLN : amide:sc= -0.775 K(o=-0.77,f=-3!) USER MOD Single : A 10 CYS SG : rot 180:sc= -0.639 USER MOD Single : A 11 ASN : amide:sc= 0.843 K(o=0.84,f=-4.2!) USER MOD Single : A 16 HIS : no HE2:sc= -2.21! C(o=-2.2!,f=-6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0997 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.923 -10.896 -2.538 1.00 0.56 N ATOM 2 CA ASP A 1 -0.181 -10.910 -3.838 1.00 0.43 C ATOM 3 C ASP A 1 0.562 -9.599 -4.051 1.00 0.33 C ATOM 4 O ASP A 1 0.900 -8.967 -3.060 1.00 0.36 O ATOM 5 CB ASP A 1 -1.102 -11.207 -5.040 1.00 0.50 C ATOM 6 CG ASP A 1 -2.003 -12.415 -4.818 1.00 1.96 C ATOM 7 OD1 ASP A 1 -2.594 -12.440 -3.716 1.00 3.43 O ATOM 8 OD2 ASP A 1 -2.058 -13.265 -5.721 1.00 2.69 O ATOM 0 H1 ASP A 1 -1.649 -11.640 -2.545 1.00 0.56 H new ATOM 0 H2 ASP A 1 -0.258 -11.068 -1.757 1.00 0.56 H new ATOM 0 H3 ASP A 1 -1.378 -9.970 -2.408 1.00 0.56 H new ATOM 0 HA ASP A 1 0.543 -11.723 -3.778 1.00 0.43 H new ATOM 0 HB2 ASP A 1 -1.720 -10.332 -5.241 1.00 0.50 H new ATOM 0 HB3 ASP A 1 -0.490 -11.376 -5.926 1.00 0.50 H new ATOM 13 N LEU A 2 0.808 -9.172 -5.297 1.00 0.33 N ATOM 14 CA LEU A 2 1.522 -7.932 -5.614 1.00 0.30 C ATOM 15 C LEU A 2 0.946 -6.752 -4.825 1.00 0.27 C ATOM 16 O LEU A 2 1.669 -5.943 -4.245 1.00 0.37 O ATOM 17 CB LEU A 2 1.492 -7.629 -7.122 1.00 0.32 C ATOM 18 CG LEU A 2 2.025 -8.762 -8.019 1.00 0.54 C ATOM 19 CD1 LEU A 2 0.875 -9.488 -8.730 1.00 2.27 C ATOM 20 CD2 LEU A 2 2.969 -8.193 -9.088 1.00 1.76 C ATOM 0 H LEU A 2 0.511 -9.688 -6.125 1.00 0.33 H new ATOM 0 HA LEU A 2 2.562 -8.075 -5.321 1.00 0.30 H new ATOM 0 HB2 LEU A 2 0.465 -7.406 -7.413 1.00 0.32 H new ATOM 0 HB3 LEU A 2 2.079 -6.730 -7.309 1.00 0.32 H new ATOM 0 HG LEU A 2 2.558 -9.465 -7.379 1.00 0.54 H new ATOM 0 HD11 LEU A 2 1.279 -10.283 -9.357 1.00 2.27 H new ATOM 0 HD12 LEU A 2 0.202 -9.917 -7.988 1.00 2.27 H new ATOM 0 HD13 LEU A 2 0.326 -8.780 -9.351 1.00 2.27 H new ATOM 0 HD21 LEU A 2 3.339 -9.004 -9.716 1.00 1.76 H new ATOM 0 HD22 LEU A 2 2.429 -7.474 -9.705 1.00 1.76 H new ATOM 0 HD23 LEU A 2 3.810 -7.696 -8.604 1.00 1.76 H new ATOM 32 N CYS A 3 -0.384 -6.676 -4.794 1.00 0.22 N ATOM 33 CA CYS A 3 -1.096 -5.662 -4.029 1.00 0.19 C ATOM 34 C CYS A 3 -0.650 -5.669 -2.568 1.00 0.21 C ATOM 35 O CYS A 3 0.028 -4.752 -2.125 1.00 0.28 O ATOM 36 CB CYS A 3 -2.607 -5.864 -4.134 1.00 0.24 C ATOM 37 SG CYS A 3 -3.528 -4.754 -3.036 1.00 0.27 S ATOM 0 H CYS A 3 -0.995 -7.317 -5.300 1.00 0.22 H new ATOM 0 HA CYS A 3 -0.853 -4.688 -4.453 1.00 0.19 H new ATOM 0 HB2 CYS A 3 -2.923 -5.697 -5.164 1.00 0.24 H new ATOM 0 HB3 CYS A 3 -2.851 -6.898 -3.889 1.00 0.24 H new ATOM 42 N GLU A 4 -0.984 -6.725 -1.834 1.00 0.25 N ATOM 43 CA GLU A 4 -0.553 -6.930 -0.453 1.00 0.30 C ATOM 44 C GLU A 4 0.939 -6.627 -0.270 1.00 0.29 C ATOM 45 O GLU A 4 1.313 -5.842 0.597 1.00 0.33 O ATOM 46 CB GLU A 4 -0.845 -8.383 -0.104 1.00 0.39 C ATOM 47 CG GLU A 4 -0.326 -8.844 1.257 1.00 0.44 C ATOM 48 CD GLU A 4 -0.529 -10.357 1.351 1.00 1.09 C ATOM 49 OE1 GLU A 4 -0.221 -11.005 0.326 1.00 1.94 O ATOM 50 OE2 GLU A 4 -1.002 -10.788 2.419 1.00 1.87 O ATOM 0 H GLU A 4 -1.574 -7.478 -2.188 1.00 0.25 H new ATOM 0 HA GLU A 4 -1.090 -6.249 0.206 1.00 0.30 H new ATOM 0 HB2 GLU A 4 -1.924 -8.537 -0.134 1.00 0.39 H new ATOM 0 HB3 GLU A 4 -0.410 -9.019 -0.875 1.00 0.39 H new ATOM 0 HG2 GLU A 4 0.729 -8.593 1.368 1.00 0.44 H new ATOM 0 HG3 GLU A 4 -0.860 -8.337 2.061 1.00 0.44 H new ATOM 57 N GLN A 5 1.794 -7.238 -1.094 1.00 0.27 N ATOM 58 CA GLN A 5 3.235 -7.012 -1.087 1.00 0.28 C ATOM 59 C GLN A 5 3.553 -5.511 -1.147 1.00 0.30 C ATOM 60 O GLN A 5 4.543 -5.084 -0.568 1.00 0.43 O ATOM 61 CB GLN A 5 3.884 -7.732 -2.285 1.00 0.35 C ATOM 62 CG GLN A 5 4.428 -9.150 -2.033 1.00 1.64 C ATOM 63 CD GLN A 5 3.736 -9.941 -0.926 1.00 3.03 C ATOM 64 OE1 GLN A 5 4.386 -10.335 0.034 1.00 4.26 O ATOM 65 NE2 GLN A 5 2.433 -10.181 -1.049 1.00 3.98 N ATOM 0 H GLN A 5 1.495 -7.915 -1.796 1.00 0.27 H new ATOM 0 HA GLN A 5 3.641 -7.414 -0.159 1.00 0.28 H new ATOM 0 HB2 GLN A 5 3.148 -7.789 -3.087 1.00 0.35 H new ATOM 0 HB3 GLN A 5 4.704 -7.113 -2.649 1.00 0.35 H new ATOM 0 HG2 GLN A 5 4.353 -9.718 -2.960 1.00 1.64 H new ATOM 0 HG3 GLN A 5 5.488 -9.074 -1.791 1.00 1.64 H new ATOM 0 HE21 GLN A 5 1.926 -9.836 -1.864 1.00 3.98 H new ATOM 0 HE22 GLN A 5 1.942 -10.710 -0.328 1.00 3.98 H new ATOM 74 N SER A 6 2.726 -4.692 -1.802 1.00 0.25 N ATOM 75 CA SER A 6 2.878 -3.241 -1.762 1.00 0.27 C ATOM 76 C SER A 6 2.883 -2.710 -0.332 1.00 0.38 C ATOM 77 O SER A 6 3.705 -1.877 0.027 1.00 0.57 O ATOM 78 CB SER A 6 1.778 -2.528 -2.544 1.00 0.47 C ATOM 79 OG SER A 6 1.577 -3.140 -3.801 1.00 1.35 O ATOM 0 H SER A 6 1.941 -5.014 -2.368 1.00 0.25 H new ATOM 0 HA SER A 6 3.841 -3.031 -2.228 1.00 0.27 H new ATOM 0 HB2 SER A 6 0.850 -2.547 -1.973 1.00 0.47 H new ATOM 0 HB3 SER A 6 2.046 -1.481 -2.683 1.00 0.47 H new ATOM 0 HG SER A 6 1.033 -3.947 -3.689 1.00 1.35 H new ATOM 85 N ALA A 7 1.962 -3.194 0.490 1.00 0.39 N ATOM 86 CA ALA A 7 1.902 -2.822 1.894 1.00 0.54 C ATOM 87 C ALA A 7 3.077 -3.472 2.614 1.00 0.59 C ATOM 88 O ALA A 7 3.814 -2.824 3.351 1.00 0.74 O ATOM 89 CB ALA A 7 0.561 -3.247 2.503 1.00 0.60 C ATOM 0 H ALA A 7 1.239 -3.853 0.202 1.00 0.39 H new ATOM 0 HA ALA A 7 1.972 -1.740 2.002 1.00 0.54 H new ATOM 0 HB1 ALA A 7 0.532 -2.961 3.554 1.00 0.60 H new ATOM 0 HB2 ALA A 7 -0.253 -2.755 1.971 1.00 0.60 H new ATOM 0 HB3 ALA A 7 0.449 -4.328 2.418 1.00 0.60 H new ATOM 95 N LEU A 8 3.263 -4.764 2.362 1.00 0.53 N ATOM 96 CA LEU A 8 4.216 -5.607 3.064 1.00 0.63 C ATOM 97 C LEU A 8 5.655 -5.089 2.918 1.00 0.67 C ATOM 98 O LEU A 8 6.409 -5.059 3.887 1.00 0.85 O ATOM 99 CB LEU A 8 4.081 -7.046 2.543 1.00 0.68 C ATOM 100 CG LEU A 8 4.031 -8.123 3.627 1.00 0.73 C ATOM 101 CD1 LEU A 8 4.199 -9.509 3.000 1.00 1.91 C ATOM 102 CD2 LEU A 8 5.061 -7.955 4.752 1.00 1.68 C ATOM 0 H LEU A 8 2.739 -5.264 1.644 1.00 0.53 H new ATOM 0 HA LEU A 8 3.992 -5.584 4.130 1.00 0.63 H new ATOM 0 HB2 LEU A 8 3.175 -7.115 1.941 1.00 0.68 H new ATOM 0 HB3 LEU A 8 4.921 -7.257 1.881 1.00 0.68 H new ATOM 0 HG LEU A 8 3.051 -8.013 4.091 1.00 0.73 H new ATOM 0 HD11 LEU A 8 4.162 -10.269 3.781 1.00 1.91 H new ATOM 0 HD12 LEU A 8 3.396 -9.685 2.285 1.00 1.91 H new ATOM 0 HD13 LEU A 8 5.159 -9.562 2.487 1.00 1.91 H new ATOM 0 HD21 LEU A 8 4.948 -8.765 5.472 1.00 1.68 H new ATOM 0 HD22 LEU A 8 6.066 -7.980 4.332 1.00 1.68 H new ATOM 0 HD23 LEU A 8 4.901 -7.000 5.252 1.00 1.68 H new ATOM 114 N GLN A 9 6.039 -4.690 1.703 1.00 0.57 N ATOM 115 CA GLN A 9 7.324 -4.079 1.397 1.00 0.60 C ATOM 116 C GLN A 9 7.258 -2.554 1.542 1.00 0.53 C ATOM 117 O GLN A 9 8.242 -1.880 1.245 1.00 0.59 O ATOM 118 CB GLN A 9 7.758 -4.451 -0.032 1.00 0.62 C ATOM 119 CG GLN A 9 8.457 -5.810 -0.154 1.00 0.85 C ATOM 120 CD GLN A 9 7.497 -6.954 -0.455 1.00 0.84 C ATOM 121 OE1 GLN A 9 7.283 -7.293 -1.614 1.00 1.95 O ATOM 122 NE2 GLN A 9 6.943 -7.582 0.571 1.00 0.78 N ATOM 0 H GLN A 9 5.441 -4.789 0.883 1.00 0.57 H new ATOM 0 HA GLN A 9 8.058 -4.459 2.108 1.00 0.60 H new ATOM 0 HB2 GLN A 9 6.879 -4.450 -0.676 1.00 0.62 H new ATOM 0 HB3 GLN A 9 8.428 -3.678 -0.407 1.00 0.62 H new ATOM 0 HG2 GLN A 9 9.207 -5.756 -0.943 1.00 0.85 H new ATOM 0 HG3 GLN A 9 8.987 -6.024 0.774 1.00 0.85 H new ATOM 0 HE21 GLN A 9 7.141 -7.276 1.524 1.00 0.78 H new ATOM 0 HE22 GLN A 9 6.318 -8.372 0.409 1.00 0.78 H new ATOM 131 N CYS A 10 6.121 -1.998 1.974 1.00 0.50 N ATOM 132 CA CYS A 10 5.959 -0.563 2.177 1.00 0.51 C ATOM 133 C CYS A 10 6.206 0.208 0.871 1.00 0.47 C ATOM 134 O CYS A 10 6.644 1.357 0.865 1.00 0.52 O ATOM 135 CB CYS A 10 6.879 -0.145 3.328 1.00 0.68 C ATOM 136 SG CYS A 10 6.465 1.387 4.175 1.00 1.26 S ATOM 0 H CYS A 10 5.284 -2.539 2.193 1.00 0.50 H new ATOM 0 HA CYS A 10 4.934 -0.317 2.456 1.00 0.51 H new ATOM 0 HB2 CYS A 10 6.890 -0.949 4.064 1.00 0.68 H new ATOM 0 HB3 CYS A 10 7.893 -0.055 2.938 1.00 0.68 H new ATOM 0 HG CYS A 10 7.329 1.607 5.122 1.00 1.26 H new ATOM 141 N ASN A 11 5.913 -0.440 -0.261 1.00 0.57 N ATOM 142 CA ASN A 11 6.074 0.111 -1.591 1.00 0.49 C ATOM 143 C ASN A 11 4.848 0.943 -1.931 1.00 0.45 C ATOM 144 O ASN A 11 3.918 0.471 -2.587 1.00 0.44 O ATOM 145 CB ASN A 11 6.310 -0.987 -2.638 1.00 0.49 C ATOM 146 CG ASN A 11 6.646 -0.372 -3.993 1.00 0.45 C ATOM 147 OD1 ASN A 11 5.952 -0.587 -4.978 1.00 1.11 O ATOM 148 ND2 ASN A 11 7.713 0.419 -4.067 1.00 1.71 N ATOM 0 H ASN A 11 5.546 -1.392 -0.266 1.00 0.57 H new ATOM 0 HA ASN A 11 6.960 0.746 -1.606 1.00 0.49 H new ATOM 0 HB2 ASN A 11 7.124 -1.636 -2.315 1.00 0.49 H new ATOM 0 HB3 ASN A 11 5.420 -1.611 -2.726 1.00 0.49 H new ATOM 0 HD21 ASN A 11 7.963 0.856 -4.954 1.00 1.71 H new ATOM 0 HD22 ASN A 11 8.281 0.588 -3.237 1.00 1.71 H new ATOM 155 N GLU A 12 4.894 2.204 -1.506 1.00 0.46 N ATOM 156 CA GLU A 12 3.929 3.241 -1.837 1.00 0.45 C ATOM 157 C GLU A 12 3.476 3.148 -3.301 1.00 0.36 C ATOM 158 O GLU A 12 2.299 3.281 -3.613 1.00 0.42 O ATOM 159 CB GLU A 12 4.572 4.608 -1.543 1.00 0.51 C ATOM 160 CG GLU A 12 3.530 5.628 -1.089 1.00 1.30 C ATOM 161 CD GLU A 12 2.972 5.233 0.273 1.00 3.47 C ATOM 162 OE1 GLU A 12 3.781 5.231 1.222 1.00 4.37 O ATOM 163 OE2 GLU A 12 1.765 4.939 0.331 1.00 4.78 O ATOM 0 H GLU A 12 5.638 2.542 -0.896 1.00 0.46 H new ATOM 0 HA GLU A 12 3.034 3.110 -1.228 1.00 0.45 H new ATOM 0 HB2 GLU A 12 5.333 4.495 -0.771 1.00 0.51 H new ATOM 0 HB3 GLU A 12 5.076 4.974 -2.437 1.00 0.51 H new ATOM 0 HG2 GLU A 12 3.980 6.619 -1.033 1.00 1.30 H new ATOM 0 HG3 GLU A 12 2.723 5.685 -1.819 1.00 1.30 H new ATOM 170 N GLN A 13 4.421 2.896 -4.209 1.00 0.31 N ATOM 171 CA GLN A 13 4.143 2.797 -5.635 1.00 0.33 C ATOM 172 C GLN A 13 3.117 1.706 -5.885 1.00 0.33 C ATOM 173 O GLN A 13 2.074 1.936 -6.486 1.00 0.34 O ATOM 174 CB GLN A 13 5.453 2.516 -6.379 1.00 0.40 C ATOM 175 CG GLN A 13 5.286 1.661 -7.648 1.00 0.52 C ATOM 176 CD GLN A 13 6.327 1.946 -8.723 1.00 1.09 C ATOM 177 OE1 GLN A 13 6.019 1.842 -9.906 1.00 2.21 O ATOM 178 NE2 GLN A 13 7.544 2.325 -8.344 1.00 1.95 N ATOM 0 H GLN A 13 5.403 2.755 -3.971 1.00 0.31 H new ATOM 0 HA GLN A 13 3.727 3.734 -6.005 1.00 0.33 H new ATOM 0 HB2 GLN A 13 5.914 3.465 -6.652 1.00 0.40 H new ATOM 0 HB3 GLN A 13 6.141 2.011 -5.702 1.00 0.40 H new ATOM 0 HG2 GLN A 13 5.339 0.607 -7.374 1.00 0.52 H new ATOM 0 HG3 GLN A 13 4.293 1.833 -8.063 1.00 0.52 H new ATOM 0 HE21 GLN A 13 7.768 2.402 -7.352 1.00 1.95 H new ATOM 0 HE22 GLN A 13 8.253 2.539 -9.045 1.00 1.95 H new ATOM 187 N GLY A 14 3.470 0.506 -5.452 1.00 0.33 N ATOM 188 CA GLY A 14 2.675 -0.699 -5.545 1.00 0.36 C ATOM 189 C GLY A 14 1.224 -0.456 -5.132 1.00 0.28 C ATOM 190 O GLY A 14 0.307 -0.966 -5.769 1.00 0.27 O ATOM 0 H GLY A 14 4.370 0.342 -5.002 1.00 0.33 H new ATOM 0 HA2 GLY A 14 2.704 -1.075 -6.568 1.00 0.36 H new ATOM 0 HA3 GLY A 14 3.109 -1.471 -4.909 1.00 0.36 H new ATOM 194 N CYS A 15 0.998 0.368 -4.106 1.00 0.28 N ATOM 195 CA CYS A 15 -0.354 0.708 -3.676 1.00 0.28 C ATOM 196 C CYS A 15 -1.196 1.333 -4.798 1.00 0.28 C ATOM 197 O CYS A 15 -2.416 1.249 -4.767 1.00 0.31 O ATOM 198 CB CYS A 15 -0.322 1.638 -2.463 1.00 0.31 C ATOM 199 SG CYS A 15 0.268 0.934 -0.898 1.00 0.32 S ATOM 0 H CYS A 15 1.737 0.811 -3.559 1.00 0.28 H new ATOM 0 HA CYS A 15 -0.833 -0.231 -3.398 1.00 0.28 H new ATOM 0 HB2 CYS A 15 0.308 2.493 -2.708 1.00 0.31 H new ATOM 0 HB3 CYS A 15 -1.330 2.021 -2.303 1.00 0.31 H new ATOM 204 N HIS A 16 -0.571 1.972 -5.783 1.00 0.27 N ATOM 205 CA HIS A 16 -1.228 2.420 -7.011 1.00 0.28 C ATOM 206 C HIS A 16 -1.013 1.437 -8.163 1.00 0.24 C ATOM 207 O HIS A 16 -1.909 1.231 -8.976 1.00 0.30 O ATOM 208 CB HIS A 16 -0.695 3.795 -7.425 1.00 0.32 C ATOM 209 CG HIS A 16 -0.994 4.882 -6.432 1.00 0.34 C ATOM 210 ND1 HIS A 16 -1.890 5.912 -6.613 1.00 0.73 N ATOM 211 CD2 HIS A 16 -0.386 5.060 -5.220 1.00 0.80 C ATOM 212 CE1 HIS A 16 -1.834 6.688 -5.518 1.00 0.54 C ATOM 213 NE2 HIS A 16 -0.947 6.203 -4.641 1.00 0.61 N ATOM 0 H HIS A 16 0.423 2.198 -5.751 1.00 0.27 H new ATOM 0 HA HIS A 16 -2.296 2.478 -6.801 1.00 0.28 H new ATOM 0 HB2 HIS A 16 0.384 3.730 -7.565 1.00 0.32 H new ATOM 0 HB3 HIS A 16 -1.126 4.067 -8.389 1.00 0.32 H new ATOM 0 HD1 HIS A 16 -2.486 6.059 -7.428 1.00 0.73 H new ATOM 0 HD2 HIS A 16 0.383 4.435 -4.790 1.00 0.80 H new ATOM 0 HE1 HIS A 16 -2.423 7.580 -5.366 1.00 0.54 H new ATOM 221 N ASN A 17 0.207 0.915 -8.292 1.00 0.21 N ATOM 222 CA ASN A 17 0.650 0.233 -9.502 1.00 0.23 C ATOM 223 C ASN A 17 0.164 -1.218 -9.504 1.00 0.24 C ATOM 224 O ASN A 17 -0.272 -1.741 -10.526 1.00 0.34 O ATOM 225 CB ASN A 17 2.180 0.352 -9.602 1.00 0.29 C ATOM 226 CG ASN A 17 2.720 0.094 -11.009 1.00 0.56 C ATOM 227 OD1 ASN A 17 2.088 -0.564 -11.826 1.00 1.29 O ATOM 228 ND2 ASN A 17 3.897 0.627 -11.331 1.00 1.28 N ATOM 0 H ASN A 17 0.914 0.955 -7.558 1.00 0.21 H new ATOM 0 HA ASN A 17 0.217 0.700 -10.387 1.00 0.23 H new ATOM 0 HB2 ASN A 17 2.481 1.350 -9.283 1.00 0.29 H new ATOM 0 HB3 ASN A 17 2.638 -0.355 -8.910 1.00 0.29 H new ATOM 0 HD21 ASN A 17 4.281 0.489 -12.266 1.00 1.28 H new ATOM 0 HD22 ASN A 17 4.415 1.173 -10.643 1.00 1.28 H new ATOM 235 N PHE A 18 0.244 -1.869 -8.343 1.00 0.19 N ATOM 236 CA PHE A 18 -0.104 -3.262 -8.138 1.00 0.21 C ATOM 237 C PHE A 18 -1.523 -3.390 -7.578 1.00 0.20 C ATOM 238 O PHE A 18 -2.307 -4.191 -8.081 1.00 0.22 O ATOM 239 CB PHE A 18 0.911 -3.897 -7.179 1.00 0.22 C ATOM 240 CG PHE A 18 2.389 -3.758 -7.529 1.00 0.24 C ATOM 241 CD1 PHE A 18 2.817 -3.508 -8.850 1.00 2.06 C ATOM 242 CD2 PHE A 18 3.348 -3.850 -6.503 1.00 2.13 C ATOM 243 CE1 PHE A 18 4.173 -3.249 -9.117 1.00 2.10 C ATOM 244 CE2 PHE A 18 4.698 -3.565 -6.765 1.00 2.12 C ATOM 245 CZ PHE A 18 5.111 -3.257 -8.071 1.00 0.42 C ATOM 0 H PHE A 18 0.567 -1.415 -7.489 1.00 0.19 H new ATOM 0 HA PHE A 18 -0.075 -3.783 -9.095 1.00 0.21 H new ATOM 0 HB2 PHE A 18 0.757 -3.464 -6.190 1.00 0.22 H new ATOM 0 HB3 PHE A 18 0.682 -4.960 -7.101 1.00 0.22 H new ATOM 0 HD1 PHE A 18 2.101 -3.516 -9.658 1.00 2.06 H new ATOM 0 HD2 PHE A 18 3.044 -4.141 -5.508 1.00 2.13 H new ATOM 0 HE1 PHE A 18 4.494 -3.044 -10.128 1.00 2.10 H new ATOM 0 HE2 PHE A 18 5.419 -3.583 -5.961 1.00 2.12 H new ATOM 0 HZ PHE A 18 6.147 -3.027 -8.271 1.00 0.42 H new ATOM 255 N CYS A 19 -1.852 -2.644 -6.517 1.00 0.19 N ATOM 256 CA CYS A 19 -3.196 -2.683 -5.947 1.00 0.20 C ATOM 257 C CYS A 19 -4.183 -1.965 -6.857 1.00 0.18 C ATOM 258 O CYS A 19 -3.864 -0.952 -7.477 1.00 0.21 O ATOM 259 CB CYS A 19 -3.269 -2.044 -4.559 1.00 0.24 C ATOM 260 SG CYS A 19 -2.538 -2.922 -3.164 1.00 0.23 S ATOM 0 H CYS A 19 -1.208 -2.012 -6.041 1.00 0.19 H new ATOM 0 HA CYS A 19 -3.454 -3.738 -5.854 1.00 0.20 H new ATOM 0 HB2 CYS A 19 -2.793 -1.065 -4.620 1.00 0.24 H new ATOM 0 HB3 CYS A 19 -4.321 -1.873 -4.328 1.00 0.24 H new ATOM 265 N SER A 20 -5.407 -2.485 -6.897 1.00 0.21 N ATOM 266 CA SER A 20 -6.529 -1.903 -7.606 1.00 0.22 C ATOM 267 C SER A 20 -6.916 -0.573 -6.946 1.00 0.22 C ATOM 268 O SER A 20 -6.618 -0.373 -5.770 1.00 0.29 O ATOM 269 CB SER A 20 -7.688 -2.909 -7.533 1.00 0.32 C ATOM 270 OG SER A 20 -7.183 -4.229 -7.414 1.00 1.56 O ATOM 0 H SER A 20 -5.647 -3.353 -6.418 1.00 0.21 H new ATOM 0 HA SER A 20 -6.279 -1.699 -8.647 1.00 0.22 H new ATOM 0 HB2 SER A 20 -8.327 -2.678 -6.681 1.00 0.32 H new ATOM 0 HB3 SER A 20 -8.307 -2.828 -8.427 1.00 0.32 H new ATOM 0 HG SER A 20 -7.930 -4.862 -7.367 1.00 1.56 H new ATOM 276 N PRO A 21 -7.627 0.326 -7.644 1.00 0.22 N ATOM 277 CA PRO A 21 -8.020 1.613 -7.090 1.00 0.24 C ATOM 278 C PRO A 21 -8.809 1.529 -5.774 1.00 0.24 C ATOM 279 O PRO A 21 -8.759 2.484 -5.004 1.00 0.26 O ATOM 280 CB PRO A 21 -8.785 2.342 -8.199 1.00 0.29 C ATOM 281 CG PRO A 21 -9.167 1.243 -9.190 1.00 0.32 C ATOM 282 CD PRO A 21 -8.041 0.222 -9.033 1.00 0.27 C ATOM 0 HA PRO A 21 -7.130 2.168 -6.793 1.00 0.24 H new ATOM 0 HB2 PRO A 21 -9.668 2.846 -7.806 1.00 0.29 H new ATOM 0 HB3 PRO A 21 -8.166 3.105 -8.672 1.00 0.29 H new ATOM 0 HG2 PRO A 21 -10.139 0.809 -8.955 1.00 0.32 H new ATOM 0 HG3 PRO A 21 -9.226 1.623 -10.210 1.00 0.32 H new ATOM 0 HD2 PRO A 21 -8.386 -0.785 -9.267 1.00 0.27 H new ATOM 0 HD3 PRO A 21 -7.214 0.440 -9.708 1.00 0.27 H new ATOM 290 N GLU A 22 -9.517 0.423 -5.497 1.00 0.27 N ATOM 291 CA GLU A 22 -10.267 0.296 -4.239 1.00 0.31 C ATOM 292 C GLU A 22 -9.285 0.022 -3.106 1.00 0.27 C ATOM 293 O GLU A 22 -9.410 0.552 -2.003 1.00 0.30 O ATOM 294 CB GLU A 22 -11.330 -0.820 -4.301 1.00 0.38 C ATOM 295 CG GLU A 22 -12.774 -0.292 -4.286 1.00 0.48 C ATOM 296 CD GLU A 22 -13.264 0.240 -2.938 1.00 2.08 C ATOM 297 OE1 GLU A 22 -12.706 1.254 -2.489 1.00 3.45 O ATOM 298 OE2 GLU A 22 -14.221 -0.370 -2.418 1.00 2.71 O ATOM 0 H GLU A 22 -9.586 -0.384 -6.117 1.00 0.27 H new ATOM 0 HA GLU A 22 -10.800 1.231 -4.064 1.00 0.31 H new ATOM 0 HB2 GLU A 22 -11.176 -1.408 -5.206 1.00 0.38 H new ATOM 0 HB3 GLU A 22 -11.189 -1.493 -3.455 1.00 0.38 H new ATOM 0 HG2 GLU A 22 -12.859 0.505 -5.025 1.00 0.48 H new ATOM 0 HG3 GLU A 22 -13.440 -1.094 -4.605 1.00 0.48 H new ATOM 305 N ASP A 23 -8.278 -0.800 -3.398 1.00 0.24 N ATOM 306 CA ASP A 23 -7.255 -1.115 -2.425 1.00 0.25 C ATOM 307 C ASP A 23 -6.345 0.093 -2.264 1.00 0.27 C ATOM 308 O ASP A 23 -5.877 0.334 -1.167 1.00 0.32 O ATOM 309 CB ASP A 23 -6.485 -2.379 -2.818 1.00 0.30 C ATOM 310 CG ASP A 23 -7.096 -3.623 -2.188 1.00 0.39 C ATOM 311 OD1 ASP A 23 -8.058 -4.136 -2.809 1.00 1.55 O ATOM 312 OD2 ASP A 23 -6.597 -4.034 -1.129 1.00 1.42 O ATOM 0 H ASP A 23 -8.156 -1.255 -4.303 1.00 0.24 H new ATOM 0 HA ASP A 23 -7.716 -1.333 -1.462 1.00 0.25 H new ATOM 0 HB2 ASP A 23 -6.483 -2.483 -3.903 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -5.445 -2.285 -2.505 1.00 0.30 H new ATOM 317 N LYS A 24 -6.113 0.879 -3.320 1.00 0.26 N ATOM 318 CA LYS A 24 -5.238 2.048 -3.303 1.00 0.25 C ATOM 319 C LYS A 24 -5.303 2.885 -2.012 1.00 0.30 C ATOM 320 O LYS A 24 -4.270 3.019 -1.359 1.00 0.33 O ATOM 321 CB LYS A 24 -5.437 2.877 -4.582 1.00 0.26 C ATOM 322 CG LYS A 24 -4.444 4.039 -4.776 1.00 0.48 C ATOM 323 CD LYS A 24 -5.157 5.377 -5.056 1.00 0.64 C ATOM 324 CE LYS A 24 -5.468 6.135 -3.757 1.00 2.13 C ATOM 325 NZ LYS A 24 -6.222 7.384 -3.988 1.00 2.57 N ATOM 0 H LYS A 24 -6.541 0.713 -4.231 1.00 0.26 H new ATOM 0 HA LYS A 24 -4.215 1.673 -3.296 1.00 0.25 H new ATOM 0 HB2 LYS A 24 -5.364 2.211 -5.442 1.00 0.26 H new ATOM 0 HB3 LYS A 24 -6.449 3.282 -4.578 1.00 0.26 H new ATOM 0 HG2 LYS A 24 -3.826 4.139 -3.884 1.00 0.48 H new ATOM 0 HG3 LYS A 24 -3.774 3.807 -5.604 1.00 0.48 H new ATOM 0 HD2 LYS A 24 -4.531 5.996 -5.698 1.00 0.64 H new ATOM 0 HD3 LYS A 24 -6.083 5.190 -5.599 1.00 0.64 H new ATOM 0 HE2 LYS A 24 -6.041 5.488 -3.093 1.00 2.13 H new ATOM 0 HE3 LYS A 24 -4.534 6.369 -3.246 1.00 2.13 H new ATOM 0 HZ1 LYS A 24 -6.404 7.853 -3.078 1.00 2.57 H new ATOM 0 HZ2 LYS A 24 -5.667 8.017 -4.599 1.00 2.57 H new ATOM 0 HZ3 LYS A 24 -7.127 7.163 -4.450 1.00 2.57 H new ATOM 339 N PRO A 25 -6.447 3.473 -1.613 1.00 0.32 N ATOM 340 CA PRO A 25 -6.516 4.227 -0.368 1.00 0.36 C ATOM 341 C PRO A 25 -6.259 3.308 0.825 1.00 0.36 C ATOM 342 O PRO A 25 -5.491 3.659 1.714 1.00 0.38 O ATOM 343 CB PRO A 25 -7.915 4.843 -0.322 1.00 0.40 C ATOM 344 CG PRO A 25 -8.754 3.916 -1.201 1.00 0.37 C ATOM 345 CD PRO A 25 -7.754 3.426 -2.249 1.00 0.34 C ATOM 0 HA PRO A 25 -5.755 5.006 -0.321 1.00 0.36 H new ATOM 0 HB2 PRO A 25 -8.300 4.884 0.697 1.00 0.40 H new ATOM 0 HB3 PRO A 25 -7.915 5.864 -0.704 1.00 0.40 H new ATOM 0 HG2 PRO A 25 -9.174 3.089 -0.628 1.00 0.37 H new ATOM 0 HG3 PRO A 25 -9.591 4.444 -1.659 1.00 0.37 H new ATOM 0 HD2 PRO A 25 -7.994 2.413 -2.573 1.00 0.34 H new ATOM 0 HD3 PRO A 25 -7.778 4.058 -3.137 1.00 0.34 H new ATOM 353 N GLY A 26 -6.883 2.129 0.826 1.00 0.36 N ATOM 354 CA GLY A 26 -6.655 1.099 1.830 1.00 0.39 C ATOM 355 C GLY A 26 -5.164 0.819 2.031 1.00 0.38 C ATOM 356 O GLY A 26 -4.717 0.621 3.150 1.00 0.44 O ATOM 0 H GLY A 26 -7.569 1.863 0.119 1.00 0.36 H new ATOM 0 HA2 GLY A 26 -7.097 1.410 2.777 1.00 0.39 H new ATOM 0 HA3 GLY A 26 -7.160 0.181 1.529 1.00 0.39 H new ATOM 360 N CYS A 27 -4.390 0.812 0.952 1.00 0.34 N ATOM 361 CA CYS A 27 -2.977 0.490 0.951 1.00 0.36 C ATOM 362 C CYS A 27 -2.195 1.748 1.286 1.00 0.44 C ATOM 363 O CYS A 27 -1.701 1.884 2.397 1.00 0.65 O ATOM 364 CB CYS A 27 -2.620 -0.110 -0.412 1.00 0.30 C ATOM 365 SG CYS A 27 -0.934 -0.737 -0.601 1.00 0.31 S ATOM 0 H CYS A 27 -4.746 1.039 0.024 1.00 0.34 H new ATOM 0 HA CYS A 27 -2.721 -0.254 1.706 1.00 0.36 H new ATOM 0 HB2 CYS A 27 -3.313 -0.926 -0.617 1.00 0.30 H new ATOM 0 HB3 CYS A 27 -2.789 0.651 -1.174 1.00 0.30 H new ATOM 370 N LEU A 28 -2.122 2.705 0.362 1.00 0.35 N ATOM 371 CA LEU A 28 -1.281 3.893 0.512 1.00 0.33 C ATOM 372 C LEU A 28 -1.701 4.676 1.726 1.00 0.31 C ATOM 373 O LEU A 28 -0.889 5.026 2.565 1.00 0.33 O ATOM 374 CB LEU A 28 -1.280 4.741 -0.761 1.00 0.34 C ATOM 375 CG LEU A 28 -1.192 6.279 -0.614 1.00 0.34 C ATOM 376 CD1 LEU A 28 -0.089 6.865 -1.502 1.00 0.42 C ATOM 377 CD2 LEU A 28 -2.535 6.900 -1.003 1.00 0.38 C ATOM 0 H LEU A 28 -2.645 2.679 -0.513 1.00 0.35 H new ATOM 0 HA LEU A 28 -0.250 3.575 0.666 1.00 0.33 H new ATOM 0 HB2 LEU A 28 -0.441 4.417 -1.377 1.00 0.34 H new ATOM 0 HB3 LEU A 28 -2.190 4.511 -1.315 1.00 0.34 H new ATOM 0 HG LEU A 28 -0.952 6.509 0.424 1.00 0.34 H new ATOM 0 HD11 LEU A 28 -0.055 7.947 -1.374 1.00 0.42 H new ATOM 0 HD12 LEU A 28 0.872 6.436 -1.219 1.00 0.42 H new ATOM 0 HD13 LEU A 28 -0.298 6.630 -2.545 1.00 0.42 H new ATOM 0 HD21 LEU A 28 -2.478 7.984 -0.901 1.00 0.38 H new ATOM 0 HD22 LEU A 28 -2.768 6.645 -2.037 1.00 0.38 H new ATOM 0 HD23 LEU A 28 -3.317 6.515 -0.349 1.00 0.38 H new ATOM 389 N GLY A 29 -2.991 4.945 1.825 1.00 0.28 N ATOM 390 CA GLY A 29 -3.545 5.620 2.990 1.00 0.30 C ATOM 391 C GLY A 29 -3.127 4.943 4.303 1.00 0.33 C ATOM 392 O GLY A 29 -2.962 5.636 5.305 1.00 0.51 O ATOM 0 H GLY A 29 -3.679 4.706 1.111 1.00 0.28 H new ATOM 0 HA2 GLY A 29 -3.215 6.659 2.997 1.00 0.30 H new ATOM 0 HA3 GLY A 29 -4.633 5.631 2.919 1.00 0.30 H new ATOM 396 N MET A 30 -2.927 3.616 4.313 1.00 0.25 N ATOM 397 CA MET A 30 -2.392 2.939 5.491 1.00 0.29 C ATOM 398 C MET A 30 -0.869 3.098 5.568 1.00 0.29 C ATOM 399 O MET A 30 -0.363 3.478 6.617 1.00 0.31 O ATOM 400 CB MET A 30 -2.840 1.470 5.560 1.00 0.37 C ATOM 401 CG MET A 30 -4.319 1.380 5.974 1.00 1.18 C ATOM 402 SD MET A 30 -5.092 -0.267 6.007 1.00 2.21 S ATOM 403 CE MET A 30 -4.129 -1.120 7.266 1.00 2.94 C ATOM 0 H MET A 30 -3.127 3.001 3.524 1.00 0.25 H new ATOM 0 HA MET A 30 -2.809 3.421 6.375 1.00 0.29 H new ATOM 0 HB2 MET A 30 -2.698 0.994 4.590 1.00 0.37 H new ATOM 0 HB3 MET A 30 -2.222 0.928 6.275 1.00 0.37 H new ATOM 0 HG2 MET A 30 -4.415 1.815 6.969 1.00 1.18 H new ATOM 0 HG3 MET A 30 -4.896 2.007 5.294 1.00 1.18 H new ATOM 0 HE1 MET A 30 -4.502 -2.138 7.382 1.00 2.94 H new ATOM 0 HE2 MET A 30 -3.082 -1.149 6.965 1.00 2.94 H new ATOM 0 HE3 MET A 30 -4.220 -0.590 8.214 1.00 2.94 H new ATOM 413 N VAL A 31 -0.127 2.835 4.490 1.00 0.29 N ATOM 414 CA VAL A 31 1.330 2.959 4.483 1.00 0.33 C ATOM 415 C VAL A 31 1.757 4.371 4.933 1.00 0.34 C ATOM 416 O VAL A 31 2.670 4.516 5.740 1.00 0.40 O ATOM 417 CB VAL A 31 1.909 2.566 3.109 1.00 0.36 C ATOM 418 CG1 VAL A 31 3.437 2.636 3.141 1.00 0.57 C ATOM 419 CG2 VAL A 31 1.562 1.117 2.729 1.00 0.60 C ATOM 0 H VAL A 31 -0.520 2.531 3.599 1.00 0.29 H new ATOM 0 HA VAL A 31 1.748 2.259 5.206 1.00 0.33 H new ATOM 0 HB VAL A 31 1.478 3.261 2.389 1.00 0.36 H new ATOM 0 HG11 VAL A 31 3.835 2.356 2.165 1.00 0.57 H new ATOM 0 HG12 VAL A 31 3.750 3.652 3.383 1.00 0.57 H new ATOM 0 HG13 VAL A 31 3.817 1.950 3.898 1.00 0.57 H new ATOM 0 HG21 VAL A 31 1.990 0.884 1.754 1.00 0.60 H new ATOM 0 HG22 VAL A 31 1.970 0.437 3.477 1.00 0.60 H new ATOM 0 HG23 VAL A 31 0.479 1.001 2.687 1.00 0.60 H new ATOM 429 N TRP A 32 1.054 5.404 4.459 1.00 0.32 N ATOM 430 CA TRP A 32 1.259 6.801 4.820 1.00 0.36 C ATOM 431 C TRP A 32 1.136 7.021 6.324 1.00 0.35 C ATOM 432 O TRP A 32 1.684 7.996 6.834 1.00 0.39 O ATOM 433 CB TRP A 32 0.271 7.709 4.055 1.00 0.41 C ATOM 434 CG TRP A 32 0.741 8.276 2.744 1.00 0.48 C ATOM 435 CD1 TRP A 32 1.751 7.775 1.998 1.00 0.49 C ATOM 436 CD2 TRP A 32 0.164 9.352 1.940 1.00 0.52 C ATOM 437 NE1 TRP A 32 1.898 8.513 0.843 1.00 0.54 N ATOM 438 CE2 TRP A 32 0.927 9.486 0.739 1.00 0.56 C ATOM 439 CE3 TRP A 32 -0.945 10.215 2.086 1.00 0.56 C ATOM 440 CZ2 TRP A 32 0.620 10.433 -0.249 1.00 0.62 C ATOM 441 CZ3 TRP A 32 -1.271 11.163 1.096 1.00 0.62 C ATOM 442 CH2 TRP A 32 -0.486 11.278 -0.066 1.00 0.65 C ATOM 0 H TRP A 32 0.297 5.280 3.787 1.00 0.32 H new ATOM 0 HA TRP A 32 2.276 7.068 4.533 1.00 0.36 H new ATOM 0 HB2 TRP A 32 -0.640 7.139 3.871 1.00 0.41 H new ATOM 0 HB3 TRP A 32 0.001 8.540 4.706 1.00 0.41 H new ATOM 0 HD1 TRP A 32 2.355 6.921 2.268 1.00 0.49 H new ATOM 0 HE1 TRP A 32 2.633 8.359 0.152 1.00 0.54 H new ATOM 0 HE3 TRP A 32 -1.555 10.147 2.974 1.00 0.56 H new ATOM 0 HZ2 TRP A 32 1.227 10.511 -1.139 1.00 0.62 H new ATOM 0 HZ3 TRP A 32 -2.129 11.805 1.230 1.00 0.62 H new ATOM 0 HH2 TRP A 32 -0.734 12.015 -0.816 1.00 0.65 H new ATOM 453 N ASN A 33 0.418 6.154 7.044 1.00 0.33 N ATOM 454 CA ASN A 33 0.363 6.242 8.491 1.00 0.34 C ATOM 455 C ASN A 33 1.683 5.708 9.065 1.00 0.32 C ATOM 456 O ASN A 33 1.911 4.496 9.009 1.00 0.32 O ATOM 457 CB ASN A 33 -0.819 5.434 9.030 1.00 0.39 C ATOM 458 CG ASN A 33 -0.940 5.609 10.539 1.00 0.45 C ATOM 459 OD1 ASN A 33 -0.799 6.708 11.059 1.00 1.14 O ATOM 460 ND2 ASN A 33 -1.174 4.522 11.259 1.00 1.53 N ATOM 0 H ASN A 33 -0.127 5.390 6.644 1.00 0.33 H new ATOM 0 HA ASN A 33 0.224 7.280 8.792 1.00 0.34 H new ATOM 0 HB2 ASN A 33 -1.740 5.758 8.545 1.00 0.39 H new ATOM 0 HB3 ASN A 33 -0.686 4.379 8.790 1.00 0.39 H new ATOM 0 HD21 ASN A 33 -1.241 4.588 12.275 1.00 1.53 H new ATOM 0 HD22 ASN A 33 -1.287 3.619 10.798 1.00 1.53 H new