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= 0.475 X(o=1.2,f=0.86) USER MOD Set 1.2: A 17 ASN : amide:sc= 0.678 X(o=1.2,f=0.86) USER MOD Single : A 1 ASP N :NH3+ 173:sc= 0.6 (180deg=0.53) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 6 SER OG : rot 64:sc= 0.288 USER MOD Single : A 9 GLN : amide:sc= -0.413 X(o=-0.41,f=-0.12) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.837 K(o=-0.84,f=-8.6!) USER MOD Single : A 16 HIS : no HE2:sc= -1.37 K(o=-1.4,f=-4.1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.179 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= -0.344 K(o=-0.34,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.909 -11.424 -3.126 1.00 0.82 N ATOM 2 CA ASP A 1 -0.220 -11.232 -4.414 1.00 0.67 C ATOM 3 C ASP A 1 0.324 -9.806 -4.532 1.00 0.57 C ATOM 4 O ASP A 1 0.537 -9.194 -3.493 1.00 0.59 O ATOM 5 CB ASP A 1 -1.161 -11.638 -5.556 1.00 0.83 C ATOM 6 CG ASP A 1 -0.370 -12.033 -6.787 1.00 2.03 C ATOM 7 OD1 ASP A 1 -0.015 -13.225 -6.874 1.00 2.87 O ATOM 8 OD2 ASP A 1 -0.103 -11.108 -7.579 1.00 3.22 O ATOM 0 H1 ASP A 1 -1.371 -12.356 -3.115 1.00 0.82 H new ATOM 0 H2 ASP A 1 -0.217 -11.372 -2.351 1.00 0.82 H new ATOM 0 H3 ASP A 1 -1.626 -10.681 -3.001 1.00 0.82 H new ATOM 0 HA ASP A 1 0.655 -11.879 -4.478 1.00 0.67 H new ATOM 0 HB2 ASP A 1 -1.789 -12.471 -5.238 1.00 0.83 H new ATOM 0 HB3 ASP A 1 -1.828 -10.810 -5.796 1.00 0.83 H new ATOM 13 N LEU A 2 0.544 -9.258 -5.736 1.00 0.54 N ATOM 14 CA LEU A 2 1.267 -8.000 -5.939 1.00 0.45 C ATOM 15 C LEU A 2 0.768 -6.892 -5.008 1.00 0.35 C ATOM 16 O LEU A 2 1.547 -6.206 -4.352 1.00 0.47 O ATOM 17 CB LEU A 2 1.160 -7.526 -7.398 1.00 0.49 C ATOM 18 CG LEU A 2 1.670 -8.525 -8.453 1.00 0.73 C ATOM 19 CD1 LEU A 2 0.607 -8.719 -9.542 1.00 2.18 C ATOM 20 CD2 LEU A 2 2.960 -8.015 -9.105 1.00 1.87 C ATOM 0 H LEU A 2 0.220 -9.683 -6.605 1.00 0.54 H new ATOM 0 HA LEU A 2 2.311 -8.204 -5.702 1.00 0.45 H new ATOM 0 HB2 LEU A 2 0.116 -7.297 -7.613 1.00 0.49 H new ATOM 0 HB3 LEU A 2 1.718 -6.596 -7.502 1.00 0.49 H new ATOM 0 HG LEU A 2 1.872 -9.473 -7.954 1.00 0.73 H new ATOM 0 HD11 LEU A 2 0.973 -9.427 -10.286 1.00 2.18 H new ATOM 0 HD12 LEU A 2 -0.308 -9.105 -9.093 1.00 2.18 H new ATOM 0 HD13 LEU A 2 0.399 -7.763 -10.022 1.00 2.18 H new ATOM 0 HD21 LEU A 2 3.302 -8.736 -9.847 1.00 1.87 H new ATOM 0 HD22 LEU A 2 2.769 -7.058 -9.591 1.00 1.87 H new ATOM 0 HD23 LEU A 2 3.728 -7.887 -8.342 1.00 1.87 H new ATOM 32 N CYS A 3 -0.552 -6.723 -4.965 1.00 0.30 N ATOM 33 CA CYS A 3 -1.202 -5.691 -4.171 1.00 0.26 C ATOM 34 C CYS A 3 -0.856 -5.818 -2.689 1.00 0.30 C ATOM 35 O CYS A 3 -0.263 -4.924 -2.092 1.00 0.33 O ATOM 36 CB CYS A 3 -2.715 -5.774 -4.352 1.00 0.32 C ATOM 37 SG CYS A 3 -3.603 -4.641 -3.255 1.00 0.30 S ATOM 0 H CYS A 3 -1.205 -7.307 -5.488 1.00 0.30 H new ATOM 0 HA CYS A 3 -0.839 -4.725 -4.521 1.00 0.26 H new ATOM 0 HB2 CYS A 3 -2.968 -5.546 -5.387 1.00 0.32 H new ATOM 0 HB3 CYS A 3 -3.046 -6.795 -4.161 1.00 0.32 H new ATOM 42 N GLU A 4 -1.215 -6.958 -2.104 1.00 0.40 N ATOM 43 CA GLU A 4 -0.826 -7.351 -0.756 1.00 0.51 C ATOM 44 C GLU A 4 0.662 -7.050 -0.543 1.00 0.48 C ATOM 45 O GLU A 4 1.030 -6.308 0.368 1.00 0.49 O ATOM 46 CB GLU A 4 -1.156 -8.840 -0.612 1.00 0.72 C ATOM 47 CG GLU A 4 -0.576 -9.562 0.611 1.00 0.95 C ATOM 48 CD GLU A 4 -0.643 -11.071 0.409 1.00 1.72 C ATOM 49 OE1 GLU A 4 -0.188 -11.504 -0.677 1.00 3.37 O ATOM 50 OE2 GLU A 4 -1.174 -11.754 1.305 1.00 2.12 O ATOM 0 H GLU A 4 -1.801 -7.652 -2.569 1.00 0.40 H new ATOM 0 HA GLU A 4 -1.365 -6.792 0.009 1.00 0.51 H new ATOM 0 HB2 GLU A 4 -2.240 -8.947 -0.587 1.00 0.72 H new ATOM 0 HB3 GLU A 4 -0.806 -9.354 -1.507 1.00 0.72 H new ATOM 0 HG2 GLU A 4 0.458 -9.254 0.769 1.00 0.95 H new ATOM 0 HG3 GLU A 4 -1.132 -9.282 1.506 1.00 0.95 H new ATOM 57 N GLN A 5 1.523 -7.589 -1.411 1.00 0.48 N ATOM 58 CA GLN A 5 2.956 -7.342 -1.349 1.00 0.48 C ATOM 59 C GLN A 5 3.295 -5.842 -1.342 1.00 0.47 C ATOM 60 O GLN A 5 4.258 -5.452 -0.684 1.00 0.53 O ATOM 61 CB GLN A 5 3.663 -8.084 -2.491 1.00 0.55 C ATOM 62 CG GLN A 5 3.615 -9.601 -2.273 1.00 2.02 C ATOM 63 CD GLN A 5 4.162 -10.344 -3.486 1.00 2.54 C ATOM 64 OE1 GLN A 5 3.467 -10.504 -4.483 1.00 3.64 O ATOM 65 NE2 GLN A 5 5.408 -10.804 -3.418 1.00 3.13 N ATOM 0 H GLN A 5 1.242 -8.207 -2.173 1.00 0.48 H new ATOM 0 HA GLN A 5 3.324 -7.733 -0.400 1.00 0.48 H new ATOM 0 HB2 GLN A 5 3.189 -7.834 -3.440 1.00 0.55 H new ATOM 0 HB3 GLN A 5 4.700 -7.755 -2.556 1.00 0.55 H new ATOM 0 HG2 GLN A 5 4.196 -9.864 -1.389 1.00 2.02 H new ATOM 0 HG3 GLN A 5 2.588 -9.913 -2.084 1.00 2.02 H new ATOM 0 HE21 GLN A 5 5.961 -10.655 -2.574 1.00 3.13 H new ATOM 0 HE22 GLN A 5 5.810 -11.306 -4.210 1.00 3.13 H new ATOM 74 N SER A 6 2.535 -4.983 -2.031 1.00 0.44 N ATOM 75 CA SER A 6 2.732 -3.543 -1.928 1.00 0.42 C ATOM 76 C SER A 6 2.595 -3.030 -0.500 1.00 0.44 C ATOM 77 O SER A 6 3.358 -2.163 -0.085 1.00 0.55 O ATOM 78 CB SER A 6 1.811 -2.756 -2.860 1.00 0.44 C ATOM 79 OG SER A 6 1.981 -3.199 -4.187 1.00 1.56 O ATOM 0 H SER A 6 1.783 -5.263 -2.661 1.00 0.44 H new ATOM 0 HA SER A 6 3.760 -3.373 -2.247 1.00 0.42 H new ATOM 0 HB2 SER A 6 0.773 -2.885 -2.554 1.00 0.44 H new ATOM 0 HB3 SER A 6 2.033 -1.691 -2.791 1.00 0.44 H new ATOM 0 HG SER A 6 1.702 -4.136 -4.257 1.00 1.56 H new ATOM 85 N ALA A 7 1.640 -3.567 0.254 1.00 0.42 N ATOM 86 CA ALA A 7 1.469 -3.194 1.648 1.00 0.48 C ATOM 87 C ALA A 7 2.616 -3.807 2.439 1.00 0.58 C ATOM 88 O ALA A 7 3.328 -3.117 3.165 1.00 0.68 O ATOM 89 CB ALA A 7 0.101 -3.652 2.167 1.00 0.49 C ATOM 0 H ALA A 7 0.974 -4.263 -0.081 1.00 0.42 H new ATOM 0 HA ALA A 7 1.493 -2.110 1.762 1.00 0.48 H new ATOM 0 HB1 ALA A 7 -0.007 -3.363 3.212 1.00 0.49 H new ATOM 0 HB2 ALA A 7 -0.687 -3.183 1.578 1.00 0.49 H new ATOM 0 HB3 ALA A 7 0.023 -4.736 2.080 1.00 0.49 H new ATOM 95 N LEU A 8 2.809 -5.109 2.243 1.00 0.59 N ATOM 96 CA LEU A 8 3.774 -5.923 2.963 1.00 0.69 C ATOM 97 C LEU A 8 5.168 -5.287 2.935 1.00 0.62 C ATOM 98 O LEU A 8 5.818 -5.163 3.970 1.00 0.72 O ATOM 99 CB LEU A 8 3.801 -7.334 2.351 1.00 0.79 C ATOM 100 CG LEU A 8 3.811 -8.490 3.356 1.00 0.96 C ATOM 101 CD1 LEU A 8 4.176 -9.789 2.628 1.00 2.23 C ATOM 102 CD2 LEU A 8 4.771 -8.292 4.536 1.00 1.44 C ATOM 0 H LEU A 8 2.277 -5.641 1.554 1.00 0.59 H new ATOM 0 HA LEU A 8 3.472 -5.989 4.008 1.00 0.69 H new ATOM 0 HB2 LEU A 8 2.932 -7.447 1.703 1.00 0.79 H new ATOM 0 HB3 LEU A 8 4.684 -7.419 1.717 1.00 0.79 H new ATOM 0 HG LEU A 8 2.807 -8.533 3.779 1.00 0.96 H new ATOM 0 HD11 LEU A 8 4.184 -10.615 3.339 1.00 2.23 H new ATOM 0 HD12 LEU A 8 3.440 -9.989 1.849 1.00 2.23 H new ATOM 0 HD13 LEU A 8 5.163 -9.688 2.177 1.00 2.23 H new ATOM 0 HD21 LEU A 8 4.716 -9.156 5.199 1.00 1.44 H new ATOM 0 HD22 LEU A 8 5.789 -8.186 4.163 1.00 1.44 H new ATOM 0 HD23 LEU A 8 4.491 -7.394 5.086 1.00 1.44 H new ATOM 114 N GLN A 9 5.627 -4.885 1.744 1.00 0.50 N ATOM 115 CA GLN A 9 6.938 -4.281 1.552 1.00 0.49 C ATOM 116 C GLN A 9 6.916 -2.757 1.723 1.00 0.42 C ATOM 117 O GLN A 9 7.952 -2.120 1.546 1.00 0.49 O ATOM 118 CB GLN A 9 7.457 -4.656 0.153 1.00 0.49 C ATOM 119 CG GLN A 9 8.170 -6.014 0.134 1.00 0.69 C ATOM 120 CD GLN A 9 7.279 -7.227 0.380 1.00 0.84 C ATOM 121 OE1 GLN A 9 7.586 -8.073 1.211 1.00 2.40 O ATOM 122 NE2 GLN A 9 6.186 -7.354 -0.358 1.00 1.11 N ATOM 0 H GLN A 9 5.089 -4.973 0.882 1.00 0.50 H new ATOM 0 HA GLN A 9 7.605 -4.668 2.322 1.00 0.49 H new ATOM 0 HB2 GLN A 9 6.622 -4.678 -0.547 1.00 0.49 H new ATOM 0 HB3 GLN A 9 8.144 -3.884 -0.195 1.00 0.49 H new ATOM 0 HG2 GLN A 9 8.659 -6.134 -0.833 1.00 0.69 H new ATOM 0 HG3 GLN A 9 8.956 -6.003 0.890 1.00 0.69 H new ATOM 0 HE21 GLN A 9 5.948 -6.638 -1.045 1.00 1.11 H new ATOM 0 HE22 GLN A 9 5.582 -8.168 -0.240 1.00 1.11 H new ATOM 131 N CYS A 10 5.759 -2.155 2.013 1.00 0.41 N ATOM 132 CA CYS A 10 5.556 -0.712 1.917 1.00 0.51 C ATOM 133 C CYS A 10 6.104 -0.182 0.581 1.00 0.64 C ATOM 134 O CYS A 10 6.747 0.864 0.514 1.00 0.76 O ATOM 135 CB CYS A 10 6.089 0.035 3.155 1.00 0.68 C ATOM 136 SG CYS A 10 5.338 -0.476 4.729 1.00 1.87 S ATOM 0 H CYS A 10 4.931 -2.663 2.324 1.00 0.41 H new ATOM 0 HA CYS A 10 4.485 -0.510 1.916 1.00 0.51 H new ATOM 0 HB2 CYS A 10 7.167 -0.114 3.217 1.00 0.68 H new ATOM 0 HB3 CYS A 10 5.922 1.103 3.018 1.00 0.68 H new ATOM 0 HG CYS A 10 5.859 0.212 5.702 1.00 1.87 H new ATOM 141 N ASN A 11 5.736 -0.858 -0.516 1.00 0.73 N ATOM 142 CA ASN A 11 5.891 -0.319 -1.859 1.00 0.70 C ATOM 143 C ASN A 11 4.717 0.616 -2.143 1.00 0.60 C ATOM 144 O ASN A 11 3.737 0.261 -2.801 1.00 0.51 O ATOM 145 CB ASN A 11 6.031 -1.416 -2.919 1.00 0.68 C ATOM 146 CG ASN A 11 6.204 -0.834 -4.318 1.00 0.68 C ATOM 147 OD1 ASN A 11 6.265 0.378 -4.504 1.00 1.00 O ATOM 148 ND2 ASN A 11 6.240 -1.683 -5.339 1.00 2.23 N ATOM 0 H ASN A 11 5.324 -1.791 -0.490 1.00 0.73 H new ATOM 0 HA ASN A 11 6.822 0.245 -1.912 1.00 0.70 H new ATOM 0 HB2 ASN A 11 6.888 -2.046 -2.679 1.00 0.68 H new ATOM 0 HB3 ASN A 11 5.149 -2.056 -2.898 1.00 0.68 H new ATOM 0 HD21 ASN A 11 6.319 -1.330 -6.293 1.00 2.23 H new ATOM 0 HD22 ASN A 11 6.188 -2.687 -5.169 1.00 2.23 H new ATOM 155 N GLU A 12 4.894 1.847 -1.654 1.00 0.65 N ATOM 156 CA GLU A 12 4.048 3.009 -1.889 1.00 0.60 C ATOM 157 C GLU A 12 3.612 3.092 -3.356 1.00 0.41 C ATOM 158 O GLU A 12 2.454 3.356 -3.657 1.00 0.42 O ATOM 159 CB GLU A 12 4.838 4.275 -1.510 1.00 0.78 C ATOM 160 CG GLU A 12 3.906 5.410 -1.080 1.00 1.33 C ATOM 161 CD GLU A 12 3.448 5.192 0.351 1.00 3.41 C ATOM 162 OE1 GLU A 12 4.240 5.569 1.239 1.00 4.23 O ATOM 163 OE2 GLU A 12 2.335 4.655 0.529 1.00 4.75 O ATOM 0 H GLU A 12 5.683 2.067 -1.046 1.00 0.65 H new ATOM 0 HA GLU A 12 3.149 2.922 -1.279 1.00 0.60 H new ATOM 0 HB2 GLU A 12 5.530 4.044 -0.700 1.00 0.78 H new ATOM 0 HB3 GLU A 12 5.439 4.598 -2.360 1.00 0.78 H new ATOM 0 HG2 GLU A 12 4.422 6.367 -1.164 1.00 1.33 H new ATOM 0 HG3 GLU A 12 3.043 5.454 -1.744 1.00 1.33 H new ATOM 170 N GLN A 13 4.541 2.873 -4.293 1.00 0.34 N ATOM 171 CA GLN A 13 4.226 2.946 -5.712 1.00 0.29 C ATOM 172 C GLN A 13 3.233 1.851 -6.036 1.00 0.25 C ATOM 173 O GLN A 13 2.182 2.090 -6.617 1.00 0.26 O ATOM 174 CB GLN A 13 5.500 2.792 -6.551 1.00 0.39 C ATOM 175 CG GLN A 13 5.250 2.094 -7.901 1.00 0.55 C ATOM 176 CD GLN A 13 6.359 2.277 -8.925 1.00 1.19 C ATOM 177 OE1 GLN A 13 6.076 2.284 -10.120 1.00 2.28 O ATOM 178 NE2 GLN A 13 7.608 2.409 -8.489 1.00 1.98 N ATOM 0 H GLN A 13 5.514 2.645 -4.088 1.00 0.34 H new ATOM 0 HA GLN A 13 3.791 3.917 -5.949 1.00 0.29 H new ATOM 0 HB2 GLN A 13 5.931 3.777 -6.732 1.00 0.39 H new ATOM 0 HB3 GLN A 13 6.235 2.221 -5.984 1.00 0.39 H new ATOM 0 HG2 GLN A 13 5.110 1.028 -7.723 1.00 0.55 H new ATOM 0 HG3 GLN A 13 4.318 2.471 -8.323 1.00 0.55 H new ATOM 0 HE21 GLN A 13 7.802 2.398 -7.488 1.00 1.98 H new ATOM 0 HE22 GLN A 13 8.372 2.521 -9.156 1.00 1.98 H new ATOM 187 N GLY A 14 3.625 0.636 -5.683 1.00 0.25 N ATOM 188 CA GLY A 14 2.835 -0.572 -5.838 1.00 0.25 C ATOM 189 C GLY A 14 1.407 -0.390 -5.317 1.00 0.21 C ATOM 190 O GLY A 14 0.454 -0.842 -5.947 1.00 0.22 O ATOM 0 H GLY A 14 4.538 0.460 -5.264 1.00 0.25 H new ATOM 0 HA2 GLY A 14 2.804 -0.853 -6.891 1.00 0.25 H new ATOM 0 HA3 GLY A 14 3.315 -1.391 -5.303 1.00 0.25 H new ATOM 194 N CYS A 15 1.232 0.322 -4.201 1.00 0.20 N ATOM 195 CA CYS A 15 -0.103 0.661 -3.709 1.00 0.21 C ATOM 196 C CYS A 15 -0.979 1.363 -4.765 1.00 0.22 C ATOM 197 O CYS A 15 -2.197 1.293 -4.695 1.00 0.26 O ATOM 198 CB CYS A 15 -0.032 1.520 -2.446 1.00 0.24 C ATOM 199 SG CYS A 15 0.594 0.752 -0.925 1.00 0.29 S ATOM 0 H CYS A 15 1.996 0.673 -3.624 1.00 0.20 H new ATOM 0 HA CYS A 15 -0.577 -0.292 -3.472 1.00 0.21 H new ATOM 0 HB2 CYS A 15 0.594 2.385 -2.665 1.00 0.24 H new ATOM 0 HB3 CYS A 15 -1.034 1.896 -2.242 1.00 0.24 H new ATOM 204 N HIS A 16 -0.395 2.052 -5.743 1.00 0.22 N ATOM 205 CA HIS A 16 -1.107 2.551 -6.923 1.00 0.23 C ATOM 206 C HIS A 16 -0.974 1.593 -8.111 1.00 0.20 C ATOM 207 O HIS A 16 -1.927 1.380 -8.852 1.00 0.25 O ATOM 208 CB HIS A 16 -0.562 3.921 -7.347 1.00 0.25 C ATOM 209 CG HIS A 16 -0.765 5.020 -6.341 1.00 0.28 C ATOM 210 ND1 HIS A 16 -1.426 6.204 -6.574 1.00 0.90 N ATOM 211 CD2 HIS A 16 -0.199 5.095 -5.097 1.00 0.80 C ATOM 212 CE1 HIS A 16 -1.284 6.967 -5.477 1.00 0.78 C ATOM 213 NE2 HIS A 16 -0.561 6.328 -4.550 1.00 0.62 N ATOM 0 H HIS A 16 0.598 2.284 -5.741 1.00 0.22 H new ATOM 0 HA HIS A 16 -2.157 2.633 -6.644 1.00 0.23 H new ATOM 0 HB2 HIS A 16 0.505 3.825 -7.549 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -1.039 4.212 -8.283 1.00 0.25 H new ATOM 0 HD1 HIS A 16 -1.931 6.456 -7.423 1.00 0.90 H new ATOM 0 HD2 HIS A 16 0.414 4.341 -4.626 1.00 0.80 H new ATOM 0 HE1 HIS A 16 -1.696 7.958 -5.360 1.00 0.78 H new ATOM 221 N ASN A 17 0.246 1.113 -8.355 1.00 0.21 N ATOM 222 CA ASN A 17 0.637 0.493 -9.616 1.00 0.30 C ATOM 223 C ASN A 17 0.164 -0.960 -9.677 1.00 0.32 C ATOM 224 O ASN A 17 -0.249 -1.452 -10.723 1.00 0.42 O ATOM 225 CB ASN A 17 2.165 0.620 -9.778 1.00 0.43 C ATOM 226 CG ASN A 17 2.623 0.650 -11.236 1.00 0.38 C ATOM 227 OD1 ASN A 17 1.928 0.182 -12.130 1.00 1.11 O ATOM 228 ND2 ASN A 17 3.795 1.222 -11.509 1.00 1.14 N ATOM 0 H ASN A 17 1.000 1.146 -7.669 1.00 0.21 H new ATOM 0 HA ASN A 17 0.158 1.006 -10.450 1.00 0.30 H new ATOM 0 HB2 ASN A 17 2.501 1.530 -9.281 1.00 0.43 H new ATOM 0 HB3 ASN A 17 2.647 -0.216 -9.271 1.00 0.43 H new ATOM 0 HD21 ASN A 17 4.125 1.275 -12.473 1.00 1.14 H new ATOM 0 HD22 ASN A 17 4.363 1.607 -10.754 1.00 1.14 H new ATOM 235 N PHE A 18 0.251 -1.655 -8.540 1.00 0.27 N ATOM 236 CA PHE A 18 -0.104 -3.053 -8.373 1.00 0.31 C ATOM 237 C PHE A 18 -1.513 -3.172 -7.791 1.00 0.30 C ATOM 238 O PHE A 18 -2.326 -3.939 -8.302 1.00 0.35 O ATOM 239 CB PHE A 18 0.901 -3.735 -7.433 1.00 0.31 C ATOM 240 CG PHE A 18 2.378 -3.713 -7.808 1.00 0.33 C ATOM 241 CD1 PHE A 18 2.832 -3.221 -9.050 1.00 1.51 C ATOM 242 CD2 PHE A 18 3.316 -4.215 -6.886 1.00 1.31 C ATOM 243 CE1 PHE A 18 4.209 -3.102 -9.301 1.00 1.50 C ATOM 244 CE2 PHE A 18 4.693 -4.126 -7.151 1.00 1.37 C ATOM 245 CZ PHE A 18 5.141 -3.533 -8.343 1.00 0.47 C ATOM 0 H PHE A 18 0.587 -1.232 -7.675 1.00 0.27 H new ATOM 0 HA PHE A 18 -0.079 -3.542 -9.347 1.00 0.31 H new ATOM 0 HB2 PHE A 18 0.802 -3.274 -6.450 1.00 0.31 H new ATOM 0 HB3 PHE A 18 0.601 -4.778 -7.327 1.00 0.31 H new ATOM 0 HD1 PHE A 18 2.119 -2.935 -9.809 1.00 1.51 H new ATOM 0 HD2 PHE A 18 2.975 -4.672 -5.969 1.00 1.31 H new ATOM 0 HE1 PHE A 18 4.552 -2.678 -10.233 1.00 1.50 H new ATOM 0 HE2 PHE A 18 5.406 -4.513 -6.439 1.00 1.37 H new ATOM 0 HZ PHE A 18 6.199 -3.409 -8.522 1.00 0.47 H new ATOM 255 N CYS A 19 -1.798 -2.462 -6.694 1.00 0.25 N ATOM 256 CA CYS A 19 -3.116 -2.527 -6.071 1.00 0.21 C ATOM 257 C CYS A 19 -4.164 -1.835 -6.929 1.00 0.18 C ATOM 258 O CYS A 19 -3.899 -0.838 -7.597 1.00 0.22 O ATOM 259 CB CYS A 19 -3.139 -1.905 -4.674 1.00 0.22 C ATOM 260 SG CYS A 19 -2.494 -2.874 -3.298 1.00 0.24 S ATOM 0 H CYS A 19 -1.137 -1.842 -6.226 1.00 0.25 H new ATOM 0 HA CYS A 19 -3.349 -3.588 -5.980 1.00 0.21 H new ATOM 0 HB2 CYS A 19 -2.577 -0.972 -4.716 1.00 0.22 H new ATOM 0 HB3 CYS A 19 -4.172 -1.645 -4.443 1.00 0.22 H new ATOM 265 N SER A 20 -5.383 -2.361 -6.859 1.00 0.18 N ATOM 266 CA SER A 20 -6.573 -1.786 -7.450 1.00 0.24 C ATOM 267 C SER A 20 -6.855 -0.427 -6.799 1.00 0.22 C ATOM 268 O SER A 20 -6.440 -0.195 -5.663 1.00 0.23 O ATOM 269 CB SER A 20 -7.737 -2.765 -7.208 1.00 0.44 C ATOM 270 OG SER A 20 -7.255 -4.015 -6.734 1.00 1.63 O ATOM 0 H SER A 20 -5.570 -3.235 -6.368 1.00 0.18 H new ATOM 0 HA SER A 20 -6.446 -1.628 -8.521 1.00 0.24 H new ATOM 0 HB2 SER A 20 -8.431 -2.339 -6.483 1.00 0.44 H new ATOM 0 HB3 SER A 20 -8.293 -2.912 -8.134 1.00 0.44 H new ATOM 0 HG SER A 20 -8.010 -4.622 -6.585 1.00 1.63 H new ATOM 276 N PRO A 21 -7.611 0.464 -7.458 1.00 0.26 N ATOM 277 CA PRO A 21 -7.943 1.767 -6.907 1.00 0.29 C ATOM 278 C PRO A 21 -8.646 1.704 -5.544 1.00 0.35 C ATOM 279 O PRO A 21 -8.551 2.673 -4.795 1.00 0.39 O ATOM 280 CB PRO A 21 -8.782 2.479 -7.972 1.00 0.34 C ATOM 281 CG PRO A 21 -9.281 1.354 -8.880 1.00 0.38 C ATOM 282 CD PRO A 21 -8.168 0.312 -8.792 1.00 0.30 C ATOM 0 HA PRO A 21 -7.031 2.322 -6.688 1.00 0.29 H new ATOM 0 HB2 PRO A 21 -9.612 3.025 -7.524 1.00 0.34 H new ATOM 0 HB3 PRO A 21 -8.187 3.203 -8.528 1.00 0.34 H new ATOM 0 HG2 PRO A 21 -10.235 0.954 -8.537 1.00 0.38 H new ATOM 0 HG3 PRO A 21 -9.429 1.699 -9.903 1.00 0.38 H new ATOM 0 HD2 PRO A 21 -8.558 -0.695 -8.944 1.00 0.30 H new ATOM 0 HD3 PRO A 21 -7.410 0.479 -9.557 1.00 0.30 H new ATOM 290 N GLU A 22 -9.332 0.602 -5.207 1.00 0.40 N ATOM 291 CA GLU A 22 -9.966 0.469 -3.891 1.00 0.52 C ATOM 292 C GLU A 22 -8.915 0.100 -2.849 1.00 0.46 C ATOM 293 O GLU A 22 -8.940 0.593 -1.722 1.00 0.57 O ATOM 294 CB GLU A 22 -11.103 -0.573 -3.892 1.00 0.63 C ATOM 295 CG GLU A 22 -12.490 0.064 -3.708 1.00 0.87 C ATOM 296 CD GLU A 22 -12.666 0.805 -2.390 1.00 2.66 C ATOM 297 OE1 GLU A 22 -12.834 0.106 -1.369 1.00 3.51 O ATOM 298 OE2 GLU A 22 -12.649 2.054 -2.437 1.00 3.87 O ATOM 0 H GLU A 22 -9.460 -0.202 -5.822 1.00 0.40 H new ATOM 0 HA GLU A 22 -10.413 1.431 -3.641 1.00 0.52 H new ATOM 0 HB2 GLU A 22 -11.083 -1.126 -4.831 1.00 0.63 H new ATOM 0 HB3 GLU A 22 -10.930 -1.295 -3.094 1.00 0.63 H new ATOM 0 HG2 GLU A 22 -12.671 0.758 -4.529 1.00 0.87 H new ATOM 0 HG3 GLU A 22 -13.248 -0.716 -3.777 1.00 0.87 H new ATOM 305 N ASP A 23 -7.971 -0.765 -3.227 1.00 0.35 N ATOM 306 CA ASP A 23 -6.937 -1.185 -2.299 1.00 0.36 C ATOM 307 C ASP A 23 -5.953 -0.044 -2.112 1.00 0.37 C ATOM 308 O ASP A 23 -5.391 0.088 -1.039 1.00 0.45 O ATOM 309 CB ASP A 23 -6.231 -2.460 -2.763 1.00 0.38 C ATOM 310 CG ASP A 23 -6.880 -3.711 -2.197 1.00 0.49 C ATOM 311 OD1 ASP A 23 -6.599 -4.022 -1.021 1.00 1.78 O ATOM 312 OD2 ASP A 23 -7.644 -4.331 -2.969 1.00 1.96 O ATOM 0 H ASP A 23 -7.907 -1.179 -4.157 1.00 0.35 H new ATOM 0 HA ASP A 23 -7.401 -1.427 -1.343 1.00 0.36 H new ATOM 0 HB2 ASP A 23 -6.245 -2.506 -3.852 1.00 0.38 H new ATOM 0 HB3 ASP A 23 -5.185 -2.426 -2.459 1.00 0.38 H new ATOM 317 N LYS A 24 -5.752 0.797 -3.127 1.00 0.33 N ATOM 318 CA LYS A 24 -4.878 1.959 -3.074 1.00 0.33 C ATOM 319 C LYS A 24 -4.947 2.740 -1.748 1.00 0.32 C ATOM 320 O LYS A 24 -3.941 2.771 -1.043 1.00 0.33 O ATOM 321 CB LYS A 24 -5.104 2.811 -4.331 1.00 0.37 C ATOM 322 CG LYS A 24 -4.348 4.146 -4.346 1.00 0.46 C ATOM 323 CD LYS A 24 -4.846 5.010 -5.517 1.00 0.56 C ATOM 324 CE LYS A 24 -4.960 6.482 -5.094 1.00 1.74 C ATOM 325 NZ LYS A 24 -5.521 7.330 -6.168 1.00 2.54 N ATOM 0 H LYS A 24 -6.208 0.681 -4.032 1.00 0.33 H new ATOM 0 HA LYS A 24 -3.844 1.615 -3.081 1.00 0.33 H new ATOM 0 HB2 LYS A 24 -4.807 2.231 -5.205 1.00 0.37 H new ATOM 0 HB3 LYS A 24 -6.171 3.012 -4.430 1.00 0.37 H new ATOM 0 HG2 LYS A 24 -4.500 4.672 -3.403 1.00 0.46 H new ATOM 0 HG3 LYS A 24 -3.277 3.968 -4.443 1.00 0.46 H new ATOM 0 HD2 LYS A 24 -4.160 4.920 -6.359 1.00 0.56 H new ATOM 0 HD3 LYS A 24 -5.816 4.648 -5.856 1.00 0.56 H new ATOM 0 HE2 LYS A 24 -5.591 6.556 -4.208 1.00 1.74 H new ATOM 0 HE3 LYS A 24 -3.975 6.856 -4.816 1.00 1.74 H new ATOM 0 HZ1 LYS A 24 -5.580 8.315 -5.838 1.00 2.54 H new ATOM 0 HZ2 LYS A 24 -4.906 7.281 -7.005 1.00 2.54 H new ATOM 0 HZ3 LYS A 24 -6.472 6.991 -6.417 1.00 2.54 H new ATOM 339 N PRO A 25 -6.061 3.392 -1.370 1.00 0.33 N ATOM 340 CA PRO A 25 -6.156 4.068 -0.086 1.00 0.35 C ATOM 341 C PRO A 25 -5.952 3.080 1.058 1.00 0.35 C ATOM 342 O PRO A 25 -5.265 3.391 2.023 1.00 0.39 O ATOM 343 CB PRO A 25 -7.548 4.701 -0.032 1.00 0.38 C ATOM 344 CG PRO A 25 -8.367 3.873 -1.020 1.00 0.35 C ATOM 345 CD PRO A 25 -7.335 3.440 -2.057 1.00 0.35 C ATOM 0 HA PRO A 25 -5.383 4.829 0.020 1.00 0.35 H new ATOM 0 HB2 PRO A 25 -7.969 4.655 0.972 1.00 0.38 H new ATOM 0 HB3 PRO A 25 -7.520 5.752 -0.319 1.00 0.38 H new ATOM 0 HG2 PRO A 25 -8.834 3.016 -0.536 1.00 0.35 H new ATOM 0 HG3 PRO A 25 -9.167 4.460 -1.470 1.00 0.35 H new ATOM 0 HD2 PRO A 25 -7.589 2.465 -2.474 1.00 0.35 H new ATOM 0 HD3 PRO A 25 -7.301 4.143 -2.889 1.00 0.35 H new ATOM 353 N GLY A 26 -6.524 1.883 0.946 1.00 0.36 N ATOM 354 CA GLY A 26 -6.277 0.817 1.909 1.00 0.42 C ATOM 355 C GLY A 26 -4.779 0.614 2.182 1.00 0.36 C ATOM 356 O GLY A 26 -4.365 0.452 3.321 1.00 0.38 O ATOM 0 H GLY A 26 -7.164 1.628 0.194 1.00 0.36 H new ATOM 0 HA2 GLY A 26 -6.786 1.050 2.844 1.00 0.42 H new ATOM 0 HA3 GLY A 26 -6.705 -0.113 1.536 1.00 0.42 H new ATOM 360 N CYS A 27 -3.970 0.602 1.127 1.00 0.36 N ATOM 361 CA CYS A 27 -2.571 0.218 1.112 1.00 0.36 C ATOM 362 C CYS A 27 -1.727 1.434 1.454 1.00 0.34 C ATOM 363 O CYS A 27 -1.110 1.500 2.511 1.00 0.37 O ATOM 364 CB CYS A 27 -2.264 -0.345 -0.283 1.00 0.35 C ATOM 365 SG CYS A 27 -0.588 -0.934 -0.626 1.00 0.34 S ATOM 0 H CYS A 27 -4.300 0.879 0.202 1.00 0.36 H new ATOM 0 HA CYS A 27 -2.342 -0.549 1.851 1.00 0.36 H new ATOM 0 HB2 CYS A 27 -2.950 -1.172 -0.465 1.00 0.35 H new ATOM 0 HB3 CYS A 27 -2.499 0.430 -1.012 1.00 0.35 H new ATOM 370 N LEU A 28 -1.740 2.431 0.571 1.00 0.33 N ATOM 371 CA LEU A 28 -0.953 3.647 0.723 1.00 0.31 C ATOM 372 C LEU A 28 -1.450 4.403 1.925 1.00 0.28 C ATOM 373 O LEU A 28 -0.676 4.782 2.781 1.00 0.33 O ATOM 374 CB LEU A 28 -0.986 4.490 -0.554 1.00 0.31 C ATOM 375 CG LEU A 28 -1.008 6.032 -0.421 1.00 0.30 C ATOM 376 CD1 LEU A 28 0.146 6.662 -1.204 1.00 0.37 C ATOM 377 CD2 LEU A 28 -2.342 6.563 -0.949 1.00 0.29 C ATOM 0 H LEU A 28 -2.304 2.414 -0.278 1.00 0.33 H new ATOM 0 HA LEU A 28 0.094 3.391 0.887 1.00 0.31 H new ATOM 0 HB2 LEU A 28 -0.115 4.221 -1.151 1.00 0.31 H new ATOM 0 HB3 LEU A 28 -1.867 4.194 -1.124 1.00 0.31 H new ATOM 0 HG LEU A 28 -0.892 6.297 0.630 1.00 0.30 H new ATOM 0 HD11 LEU A 28 0.110 7.746 -1.096 1.00 0.37 H new ATOM 0 HD12 LEU A 28 1.094 6.290 -0.817 1.00 0.37 H new ATOM 0 HD13 LEU A 28 0.057 6.399 -2.258 1.00 0.37 H new ATOM 0 HD21 LEU A 28 -2.363 7.649 -0.858 1.00 0.29 H new ATOM 0 HD22 LEU A 28 -2.455 6.285 -1.997 1.00 0.29 H new ATOM 0 HD23 LEU A 28 -3.159 6.134 -0.369 1.00 0.29 H new ATOM 389 N GLY A 29 -2.748 4.639 1.993 1.00 0.29 N ATOM 390 CA GLY A 29 -3.334 5.323 3.140 1.00 0.35 C ATOM 391 C GLY A 29 -2.923 4.674 4.469 1.00 0.37 C ATOM 392 O GLY A 29 -2.721 5.388 5.449 1.00 0.46 O ATOM 0 H GLY A 29 -3.417 4.370 1.272 1.00 0.29 H new ATOM 0 HA2 GLY A 29 -3.024 6.368 3.136 1.00 0.35 H new ATOM 0 HA3 GLY A 29 -4.420 5.312 3.052 1.00 0.35 H new ATOM 396 N MET A 30 -2.759 3.342 4.516 1.00 0.37 N ATOM 397 CA MET A 30 -2.172 2.704 5.694 1.00 0.39 C ATOM 398 C MET A 30 -0.674 3.003 5.789 1.00 0.35 C ATOM 399 O MET A 30 -0.218 3.469 6.828 1.00 0.37 O ATOM 400 CB MET A 30 -2.449 1.195 5.736 1.00 0.55 C ATOM 401 CG MET A 30 -3.872 0.904 6.227 1.00 0.99 C ATOM 402 SD MET A 30 -4.283 -0.858 6.348 1.00 2.38 S ATOM 403 CE MET A 30 -5.988 -0.755 6.934 1.00 2.70 C ATOM 0 H MET A 30 -3.020 2.702 3.766 1.00 0.37 H new ATOM 0 HA MET A 30 -2.658 3.134 6.570 1.00 0.39 H new ATOM 0 HB2 MET A 30 -2.311 0.770 4.742 1.00 0.55 H new ATOM 0 HB3 MET A 30 -1.728 0.709 6.394 1.00 0.55 H new ATOM 0 HG2 MET A 30 -4.005 1.363 7.207 1.00 0.99 H new ATOM 0 HG3 MET A 30 -4.581 1.383 5.552 1.00 0.99 H new ATOM 0 HE1 MET A 30 -6.391 -1.760 7.061 1.00 2.70 H new ATOM 0 HE2 MET A 30 -6.013 -0.231 7.889 1.00 2.70 H new ATOM 0 HE3 MET A 30 -6.591 -0.212 6.206 1.00 2.70 H new ATOM 413 N VAL A 31 0.104 2.740 4.735 1.00 0.37 N ATOM 414 CA VAL A 31 1.549 2.965 4.738 1.00 0.44 C ATOM 415 C VAL A 31 1.881 4.400 5.192 1.00 0.44 C ATOM 416 O VAL A 31 2.710 4.596 6.075 1.00 0.57 O ATOM 417 CB VAL A 31 2.151 2.572 3.370 1.00 0.51 C ATOM 418 CG1 VAL A 31 3.629 2.960 3.246 1.00 0.66 C ATOM 419 CG2 VAL A 31 2.055 1.052 3.159 1.00 0.52 C ATOM 0 H VAL A 31 -0.252 2.365 3.856 1.00 0.37 H new ATOM 0 HA VAL A 31 2.024 2.316 5.474 1.00 0.44 H new ATOM 0 HB VAL A 31 1.575 3.113 2.620 1.00 0.51 H new ATOM 0 HG11 VAL A 31 4.003 2.661 2.267 1.00 0.66 H new ATOM 0 HG12 VAL A 31 3.733 4.039 3.361 1.00 0.66 H new ATOM 0 HG13 VAL A 31 4.204 2.456 4.023 1.00 0.66 H new ATOM 0 HG21 VAL A 31 2.483 0.791 2.191 1.00 0.52 H new ATOM 0 HG22 VAL A 31 2.604 0.540 3.949 1.00 0.52 H new ATOM 0 HG23 VAL A 31 1.009 0.746 3.187 1.00 0.52 H new ATOM 429 N TRP A 32 1.184 5.403 4.649 1.00 0.37 N ATOM 430 CA TRP A 32 1.335 6.817 4.970 1.00 0.40 C ATOM 431 C TRP A 32 1.078 7.098 6.446 1.00 0.44 C ATOM 432 O TRP A 32 1.496 8.145 6.933 1.00 0.57 O ATOM 433 CB TRP A 32 0.390 7.671 4.099 1.00 0.37 C ATOM 434 CG TRP A 32 0.941 8.192 2.803 1.00 0.38 C ATOM 435 CD1 TRP A 32 1.996 7.674 2.138 1.00 0.42 C ATOM 436 CD2 TRP A 32 0.390 9.214 1.914 1.00 0.37 C ATOM 437 NE1 TRP A 32 2.211 8.373 0.972 1.00 0.44 N ATOM 438 CE2 TRP A 32 1.233 9.323 0.768 1.00 0.40 C ATOM 439 CE3 TRP A 32 -0.757 10.038 1.943 1.00 0.38 C ATOM 440 CZ2 TRP A 32 0.972 10.225 -0.276 1.00 0.42 C ATOM 441 CZ3 TRP A 32 -1.046 10.924 0.887 1.00 0.41 C ATOM 442 CH2 TRP A 32 -0.178 11.028 -0.215 1.00 0.42 C ATOM 0 H TRP A 32 0.468 5.239 3.942 1.00 0.37 H new ATOM 0 HA TRP A 32 2.369 7.088 4.755 1.00 0.40 H new ATOM 0 HB2 TRP A 32 -0.495 7.075 3.876 1.00 0.37 H new ATOM 0 HB3 TRP A 32 0.059 8.523 4.693 1.00 0.37 H new ATOM 0 HD1 TRP A 32 2.586 6.833 2.473 1.00 0.42 H new ATOM 0 HE1 TRP A 32 2.994 8.209 0.339 1.00 0.44 H new ATOM 0 HE3 TRP A 32 -1.425 9.988 2.790 1.00 0.38 H new ATOM 0 HZ2 TRP A 32 1.647 10.300 -1.115 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -1.941 11.528 0.924 1.00 0.41 H new ATOM 0 HH2 TRP A 32 -0.396 11.724 -1.012 1.00 0.42 H new ATOM 453 N ASN A 33 0.378 6.216 7.159 1.00 0.40 N ATOM 454 CA ASN A 33 0.184 6.379 8.582 1.00 0.44 C ATOM 455 C ASN A 33 1.464 5.938 9.308 1.00 0.50 C ATOM 456 O ASN A 33 1.765 4.741 9.322 1.00 0.52 O ATOM 457 CB ASN A 33 -1.034 5.573 9.039 1.00 0.44 C ATOM 458 CG ASN A 33 -1.360 5.836 10.502 1.00 0.55 C ATOM 459 OD1 ASN A 33 -0.588 6.465 11.220 1.00 1.00 O ATOM 460 ND2 ASN A 33 -2.507 5.348 10.964 1.00 1.24 N ATOM 0 H ASN A 33 -0.061 5.384 6.765 1.00 0.40 H new ATOM 0 HA ASN A 33 -0.010 7.424 8.823 1.00 0.44 H new ATOM 0 HB2 ASN A 33 -1.894 5.830 8.421 1.00 0.44 H new ATOM 0 HB3 ASN A 33 -0.844 4.510 8.893 1.00 0.44 H new ATOM 0 HD21 ASN A 33 -2.766 5.492 11.940 1.00 1.24 H new ATOM 0 HD22 ASN A 33 -3.128 4.829 10.343 1.00 1.24 H new