USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 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= -0.354 K(o=0.73,f=-0.13) USER MOD Set 1.2: A 6 SER OG : rot 88:sc= 1.09 USER MOD Single : A 1 ASP N :NH3+ 179:sc= -0.0197 (180deg=-0.0531) USER MOD Single : A 9 GLN : amide:sc= 0.355 X(o=0.35,f=-0.00042) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.573 K(o=0.57,f=-4.9!) USER MOD Single : A 13 GLN : amide:sc= -0.0322 X(o=-0.032,f=-0.39) USER MOD Single : A 16 HIS : no HD1:sc= -1.08 X(o=-1.1,f=-1.2) USER MOD Single : A 17 ASN : amide:sc= -0.0821 K(o=-0.082,f=-1.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 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= -0.387 K(o=-0.39,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.722 -10.934 -2.307 1.00 0.58 N ATOM 2 CA ASP A 1 -0.142 -10.863 -3.663 1.00 0.52 C ATOM 3 C ASP A 1 0.402 -9.463 -3.984 1.00 0.42 C ATOM 4 O ASP A 1 0.641 -8.716 -3.045 1.00 0.49 O ATOM 5 CB ASP A 1 -1.194 -11.347 -4.663 1.00 0.65 C ATOM 6 CG ASP A 1 -0.540 -11.870 -5.922 1.00 1.57 C ATOM 7 OD1 ASP A 1 -0.185 -13.065 -5.919 1.00 2.54 O ATOM 8 OD2 ASP A 1 -0.357 -11.031 -6.825 1.00 2.76 O ATOM 0 H1 ASP A 1 -1.092 -11.891 -2.138 1.00 0.58 H new ATOM 0 H2 ASP A 1 0.013 -10.717 -1.603 1.00 0.58 H new ATOM 0 H3 ASP A 1 -1.495 -10.244 -2.224 1.00 0.58 H new ATOM 0 HA ASP A 1 0.727 -11.518 -3.730 1.00 0.52 H new ATOM 0 HB2 ASP A 1 -1.799 -12.132 -4.209 1.00 0.65 H new ATOM 0 HB3 ASP A 1 -1.869 -10.528 -4.912 1.00 0.65 H new ATOM 13 N LEU A 2 0.608 -9.079 -5.253 1.00 0.41 N ATOM 14 CA LEU A 2 1.317 -7.848 -5.624 1.00 0.34 C ATOM 15 C LEU A 2 0.703 -6.588 -5.008 1.00 0.37 C ATOM 16 O LEU A 2 1.390 -5.596 -4.780 1.00 0.66 O ATOM 17 CB LEU A 2 1.406 -7.662 -7.148 1.00 0.33 C ATOM 18 CG LEU A 2 2.015 -8.811 -7.966 1.00 0.57 C ATOM 19 CD1 LEU A 2 2.188 -8.334 -9.414 1.00 1.50 C ATOM 20 CD2 LEU A 2 3.370 -9.268 -7.418 1.00 1.37 C ATOM 0 H LEU A 2 0.284 -9.619 -6.055 1.00 0.41 H new ATOM 0 HA LEU A 2 2.320 -7.976 -5.216 1.00 0.34 H new ATOM 0 HB2 LEU A 2 0.400 -7.477 -7.524 1.00 0.33 H new ATOM 0 HB3 LEU A 2 1.990 -6.763 -7.344 1.00 0.33 H new ATOM 0 HG LEU A 2 1.340 -9.665 -7.906 1.00 0.57 H new ATOM 0 HD11 LEU A 2 2.620 -9.136 -10.012 1.00 1.50 H new ATOM 0 HD12 LEU A 2 1.217 -8.058 -9.824 1.00 1.50 H new ATOM 0 HD13 LEU A 2 2.851 -7.469 -9.435 1.00 1.50 H new ATOM 0 HD21 LEU A 2 3.756 -10.081 -8.033 1.00 1.37 H new ATOM 0 HD22 LEU A 2 4.071 -8.434 -7.439 1.00 1.37 H new ATOM 0 HD23 LEU A 2 3.249 -9.615 -6.392 1.00 1.37 H new ATOM 32 N CYS A 3 -0.600 -6.594 -4.745 1.00 0.30 N ATOM 33 CA CYS A 3 -1.195 -5.487 -4.019 1.00 0.27 C ATOM 34 C CYS A 3 -0.642 -5.455 -2.589 1.00 0.34 C ATOM 35 O CYS A 3 0.162 -4.593 -2.243 1.00 0.45 O ATOM 36 CB CYS A 3 -2.716 -5.589 -4.045 1.00 0.35 C ATOM 37 SG CYS A 3 -3.496 -4.341 -3.000 1.00 0.42 S ATOM 0 H CYS A 3 -1.247 -7.334 -5.017 1.00 0.30 H new ATOM 0 HA CYS A 3 -0.931 -4.546 -4.502 1.00 0.27 H new ATOM 0 HB2 CYS A 3 -3.069 -5.476 -5.070 1.00 0.35 H new ATOM 0 HB3 CYS A 3 -3.018 -6.582 -3.711 1.00 0.35 H new ATOM 42 N GLU A 4 -1.035 -6.445 -1.789 1.00 0.44 N ATOM 43 CA GLU A 4 -0.585 -6.709 -0.426 1.00 0.44 C ATOM 44 C GLU A 4 0.921 -6.497 -0.241 1.00 0.38 C ATOM 45 O GLU A 4 1.324 -5.835 0.716 1.00 0.35 O ATOM 46 CB GLU A 4 -0.979 -8.152 -0.114 1.00 0.47 C ATOM 47 CG GLU A 4 -0.427 -8.735 1.190 1.00 0.47 C ATOM 48 CD GLU A 4 -0.611 -10.245 1.196 1.00 1.09 C ATOM 49 OE1 GLU A 4 -0.225 -10.847 0.165 1.00 2.57 O ATOM 50 OE2 GLU A 4 -1.155 -10.761 2.192 1.00 2.17 O ATOM 0 H GLU A 4 -1.724 -7.130 -2.099 1.00 0.44 H new ATOM 0 HA GLU A 4 -1.055 -6.004 0.260 1.00 0.44 H new ATOM 0 HB2 GLU A 4 -2.067 -8.211 -0.083 1.00 0.47 H new ATOM 0 HB3 GLU A 4 -0.649 -8.784 -0.939 1.00 0.47 H new ATOM 0 HG2 GLU A 4 0.630 -8.488 1.291 1.00 0.47 H new ATOM 0 HG3 GLU A 4 -0.941 -8.293 2.043 1.00 0.47 H new ATOM 57 N GLN A 5 1.757 -7.042 -1.137 1.00 0.39 N ATOM 58 CA GLN A 5 3.209 -6.886 -1.074 1.00 0.33 C ATOM 59 C GLN A 5 3.579 -5.419 -0.845 1.00 0.40 C ATOM 60 O GLN A 5 4.535 -5.123 -0.135 1.00 0.43 O ATOM 61 CB GLN A 5 3.908 -7.517 -2.299 1.00 0.44 C ATOM 62 CG GLN A 5 4.215 -6.583 -3.483 1.00 2.52 C ATOM 63 CD GLN A 5 5.417 -5.664 -3.281 1.00 4.12 C ATOM 64 OE1 GLN A 5 6.531 -6.130 -3.077 1.00 4.28 O ATOM 65 NE2 GLN A 5 5.206 -4.351 -3.346 1.00 6.11 N ATOM 0 H GLN A 5 1.439 -7.604 -1.926 1.00 0.39 H new ATOM 0 HA GLN A 5 3.584 -7.442 -0.214 1.00 0.33 H new ATOM 0 HB2 GLN A 5 4.846 -7.959 -1.964 1.00 0.44 H new ATOM 0 HB3 GLN A 5 3.283 -8.333 -2.663 1.00 0.44 H new ATOM 0 HG2 GLN A 5 4.386 -7.191 -4.372 1.00 2.52 H new ATOM 0 HG3 GLN A 5 3.336 -5.969 -3.681 1.00 2.52 H new ATOM 0 HE21 GLN A 5 4.266 -3.993 -3.517 1.00 6.11 H new ATOM 0 HE22 GLN A 5 5.984 -3.703 -3.224 1.00 6.11 H new ATOM 74 N SER A 6 2.802 -4.514 -1.438 1.00 0.50 N ATOM 75 CA SER A 6 2.992 -3.078 -1.391 1.00 0.51 C ATOM 76 C SER A 6 2.552 -2.468 -0.066 1.00 0.50 C ATOM 77 O SER A 6 3.067 -1.427 0.323 1.00 0.68 O ATOM 78 CB SER A 6 2.262 -2.461 -2.579 1.00 0.50 C ATOM 79 OG SER A 6 2.523 -3.257 -3.723 1.00 1.58 O ATOM 0 H SER A 6 1.986 -4.782 -1.989 1.00 0.50 H new ATOM 0 HA SER A 6 4.057 -2.858 -1.460 1.00 0.51 H new ATOM 0 HB2 SER A 6 1.190 -2.415 -2.384 1.00 0.50 H new ATOM 0 HB3 SER A 6 2.600 -1.438 -2.743 1.00 0.50 H new ATOM 0 HG SER A 6 1.858 -3.974 -3.781 1.00 1.58 H new ATOM 85 N ALA A 7 1.642 -3.108 0.658 1.00 0.42 N ATOM 86 CA ALA A 7 1.377 -2.725 2.034 1.00 0.48 C ATOM 87 C ALA A 7 2.546 -3.200 2.889 1.00 0.55 C ATOM 88 O ALA A 7 3.207 -2.422 3.572 1.00 0.64 O ATOM 89 CB ALA A 7 0.032 -3.297 2.493 1.00 0.43 C ATOM 0 H ALA A 7 1.081 -3.888 0.316 1.00 0.42 H new ATOM 0 HA ALA A 7 1.296 -1.643 2.133 1.00 0.48 H new ATOM 0 HB1 ALA A 7 -0.155 -3.003 3.526 1.00 0.43 H new ATOM 0 HB2 ALA A 7 -0.764 -2.911 1.856 1.00 0.43 H new ATOM 0 HB3 ALA A 7 0.057 -4.385 2.424 1.00 0.43 H new ATOM 95 N LEU A 8 2.825 -4.495 2.780 1.00 0.55 N ATOM 96 CA LEU A 8 3.802 -5.238 3.541 1.00 0.61 C ATOM 97 C LEU A 8 5.181 -4.565 3.461 1.00 0.68 C ATOM 98 O LEU A 8 5.793 -4.292 4.490 1.00 0.82 O ATOM 99 CB LEU A 8 3.717 -6.677 3.004 1.00 0.63 C ATOM 100 CG LEU A 8 4.974 -7.520 3.151 1.00 1.16 C ATOM 101 CD1 LEU A 8 5.390 -7.698 4.614 1.00 2.18 C ATOM 102 CD2 LEU A 8 4.759 -8.888 2.494 1.00 1.96 C ATOM 0 H LEU A 8 2.336 -5.087 2.108 1.00 0.55 H new ATOM 0 HA LEU A 8 3.610 -5.258 4.614 1.00 0.61 H new ATOM 0 HB2 LEU A 8 2.900 -7.187 3.515 1.00 0.63 H new ATOM 0 HB3 LEU A 8 3.454 -6.634 1.947 1.00 0.63 H new ATOM 0 HG LEU A 8 5.784 -6.990 2.650 1.00 1.16 H new ATOM 0 HD11 LEU A 8 6.292 -8.307 4.664 1.00 2.18 H new ATOM 0 HD12 LEU A 8 5.586 -6.722 5.058 1.00 2.18 H new ATOM 0 HD13 LEU A 8 4.588 -8.192 5.163 1.00 2.18 H new ATOM 0 HD21 LEU A 8 5.662 -9.489 2.601 1.00 1.96 H new ATOM 0 HD22 LEU A 8 3.925 -9.397 2.977 1.00 1.96 H new ATOM 0 HD23 LEU A 8 4.537 -8.752 1.435 1.00 1.96 H new ATOM 114 N GLN A 9 5.670 -4.278 2.251 1.00 0.65 N ATOM 115 CA GLN A 9 6.952 -3.637 2.018 1.00 0.71 C ATOM 116 C GLN A 9 6.782 -2.134 1.769 1.00 0.62 C ATOM 117 O GLN A 9 7.673 -1.509 1.201 1.00 0.75 O ATOM 118 CB GLN A 9 7.626 -4.343 0.836 1.00 0.71 C ATOM 119 CG GLN A 9 8.163 -5.722 1.251 1.00 1.09 C ATOM 120 CD GLN A 9 7.902 -6.804 0.210 1.00 0.82 C ATOM 121 OE1 GLN A 9 8.818 -7.494 -0.222 1.00 1.82 O ATOM 122 NE2 GLN A 9 6.650 -6.976 -0.193 1.00 1.02 N ATOM 0 H GLN A 9 5.167 -4.493 1.390 1.00 0.65 H new ATOM 0 HA GLN A 9 7.585 -3.727 2.901 1.00 0.71 H new ATOM 0 HB2 GLN A 9 6.912 -4.457 0.021 1.00 0.71 H new ATOM 0 HB3 GLN A 9 8.444 -3.729 0.459 1.00 0.71 H new ATOM 0 HG2 GLN A 9 9.236 -5.649 1.429 1.00 1.09 H new ATOM 0 HG3 GLN A 9 7.703 -6.015 2.194 1.00 1.09 H new ATOM 0 HE21 GLN A 9 5.907 -6.387 0.184 1.00 1.02 H new ATOM 0 HE22 GLN A 9 6.430 -7.697 -0.880 1.00 1.02 H new ATOM 131 N CYS A 10 5.665 -1.543 2.209 1.00 0.63 N ATOM 132 CA CYS A 10 5.514 -0.096 2.299 1.00 0.63 C ATOM 133 C CYS A 10 5.777 0.599 0.956 1.00 0.61 C ATOM 134 O CYS A 10 6.416 1.650 0.905 1.00 0.66 O ATOM 135 CB CYS A 10 6.397 0.443 3.441 1.00 0.73 C ATOM 136 SG CYS A 10 6.095 -0.289 5.077 1.00 1.66 S ATOM 0 H CYS A 10 4.841 -2.062 2.512 1.00 0.63 H new ATOM 0 HA CYS A 10 4.476 0.137 2.538 1.00 0.63 H new ATOM 0 HB2 CYS A 10 7.442 0.280 3.177 1.00 0.73 H new ATOM 0 HB3 CYS A 10 6.251 1.521 3.512 1.00 0.73 H new ATOM 0 HG CYS A 10 6.900 0.245 5.947 1.00 1.66 H new ATOM 141 N ASN A 11 5.281 0.023 -0.146 1.00 0.65 N ATOM 142 CA ASN A 11 5.593 0.474 -1.492 1.00 0.52 C ATOM 143 C ASN A 11 4.448 1.322 -2.021 1.00 0.47 C ATOM 144 O ASN A 11 3.572 0.817 -2.718 1.00 0.42 O ATOM 145 CB ASN A 11 5.903 -0.706 -2.424 1.00 0.47 C ATOM 146 CG ASN A 11 6.426 -0.247 -3.781 1.00 0.40 C ATOM 147 OD1 ASN A 11 5.948 -0.677 -4.823 1.00 1.12 O ATOM 148 ND2 ASN A 11 7.450 0.602 -3.797 1.00 1.78 N ATOM 0 H ASN A 11 4.647 -0.776 -0.119 1.00 0.65 H new ATOM 0 HA ASN A 11 6.494 1.087 -1.458 1.00 0.52 H new ATOM 0 HB2 ASN A 11 6.641 -1.355 -1.953 1.00 0.47 H new ATOM 0 HB3 ASN A 11 5.001 -1.301 -2.567 1.00 0.47 H new ATOM 0 HD21 ASN A 11 7.848 0.904 -4.686 1.00 1.78 H new ATOM 0 HD22 ASN A 11 7.837 0.951 -2.920 1.00 1.78 H new ATOM 155 N GLU A 12 4.501 2.623 -1.725 1.00 0.56 N ATOM 156 CA GLU A 12 3.657 3.658 -2.316 1.00 0.62 C ATOM 157 C GLU A 12 3.373 3.369 -3.797 1.00 0.50 C ATOM 158 O GLU A 12 2.234 3.462 -4.254 1.00 0.57 O ATOM 159 CB GLU A 12 4.375 5.002 -2.124 1.00 0.79 C ATOM 160 CG GLU A 12 3.682 6.172 -2.827 1.00 1.18 C ATOM 161 CD GLU A 12 4.309 7.487 -2.398 1.00 2.16 C ATOM 162 OE1 GLU A 12 5.443 7.746 -2.854 1.00 3.11 O ATOM 163 OE2 GLU A 12 3.658 8.183 -1.589 1.00 3.16 O ATOM 0 H GLU A 12 5.159 2.996 -1.041 1.00 0.56 H new ATOM 0 HA GLU A 12 2.684 3.683 -1.824 1.00 0.62 H new ATOM 0 HB2 GLU A 12 4.444 5.219 -1.058 1.00 0.79 H new ATOM 0 HB3 GLU A 12 5.395 4.916 -2.499 1.00 0.79 H new ATOM 0 HG2 GLU A 12 3.764 6.057 -3.908 1.00 1.18 H new ATOM 0 HG3 GLU A 12 2.619 6.172 -2.587 1.00 1.18 H new ATOM 170 N GLN A 13 4.418 2.991 -4.539 1.00 0.40 N ATOM 171 CA GLN A 13 4.329 2.737 -5.965 1.00 0.45 C ATOM 172 C GLN A 13 3.316 1.633 -6.203 1.00 0.37 C ATOM 173 O GLN A 13 2.278 1.846 -6.813 1.00 0.37 O ATOM 174 CB GLN A 13 5.726 2.402 -6.507 1.00 0.51 C ATOM 175 CG GLN A 13 5.753 1.423 -7.695 1.00 0.68 C ATOM 176 CD GLN A 13 6.967 1.655 -8.594 1.00 1.28 C ATOM 177 OE1 GLN A 13 7.251 2.782 -8.986 1.00 2.12 O ATOM 178 NE2 GLN A 13 7.681 0.598 -8.962 1.00 2.24 N ATOM 0 H GLN A 13 5.353 2.854 -4.156 1.00 0.40 H new ATOM 0 HA GLN A 13 3.982 3.618 -6.505 1.00 0.45 H new ATOM 0 HB2 GLN A 13 6.212 3.329 -6.810 1.00 0.51 H new ATOM 0 HB3 GLN A 13 6.321 1.981 -5.697 1.00 0.51 H new ATOM 0 HG2 GLN A 13 5.767 0.399 -7.322 1.00 0.68 H new ATOM 0 HG3 GLN A 13 4.840 1.536 -8.280 1.00 0.68 H new ATOM 0 HE21 GLN A 13 7.428 -0.331 -8.625 1.00 2.24 H new ATOM 0 HE22 GLN A 13 8.483 0.715 -9.582 1.00 2.24 H new ATOM 187 N GLY A 14 3.634 0.446 -5.713 1.00 0.32 N ATOM 188 CA GLY A 14 2.821 -0.746 -5.812 1.00 0.29 C ATOM 189 C GLY A 14 1.396 -0.504 -5.317 1.00 0.23 C ATOM 190 O GLY A 14 0.439 -0.958 -5.939 1.00 0.22 O ATOM 0 H GLY A 14 4.508 0.284 -5.213 1.00 0.32 H new ATOM 0 HA2 GLY A 14 2.793 -1.082 -6.849 1.00 0.29 H new ATOM 0 HA3 GLY A 14 3.277 -1.546 -5.229 1.00 0.29 H new ATOM 194 N CYS A 15 1.237 0.259 -4.233 1.00 0.23 N ATOM 195 CA CYS A 15 -0.077 0.674 -3.749 1.00 0.22 C ATOM 196 C CYS A 15 -0.914 1.422 -4.802 1.00 0.24 C ATOM 197 O CYS A 15 -2.131 1.509 -4.667 1.00 0.34 O ATOM 198 CB CYS A 15 0.047 1.537 -2.495 1.00 0.29 C ATOM 199 SG CYS A 15 0.547 0.730 -0.950 1.00 0.26 S ATOM 0 H CYS A 15 2.014 0.604 -3.669 1.00 0.23 H new ATOM 0 HA CYS A 15 -0.604 -0.251 -3.514 1.00 0.22 H new ATOM 0 HB2 CYS A 15 0.765 2.329 -2.705 1.00 0.29 H new ATOM 0 HB3 CYS A 15 -0.916 2.017 -2.324 1.00 0.29 H new ATOM 204 N HIS A 16 -0.288 1.982 -5.835 1.00 0.26 N ATOM 205 CA HIS A 16 -0.961 2.506 -7.023 1.00 0.26 C ATOM 206 C HIS A 16 -0.902 1.540 -8.209 1.00 0.21 C ATOM 207 O HIS A 16 -1.868 1.418 -8.955 1.00 0.23 O ATOM 208 CB HIS A 16 -0.323 3.840 -7.424 1.00 0.35 C ATOM 209 CG HIS A 16 -0.522 4.923 -6.403 1.00 0.43 C ATOM 210 ND1 HIS A 16 -1.679 5.139 -5.697 1.00 1.08 N ATOM 211 CD2 HIS A 16 0.340 5.949 -6.126 1.00 1.34 C ATOM 212 CE1 HIS A 16 -1.532 6.294 -5.031 1.00 0.65 C ATOM 213 NE2 HIS A 16 -0.323 6.829 -5.264 1.00 1.06 N ATOM 0 H HIS A 16 0.726 2.087 -5.871 1.00 0.26 H new ATOM 0 HA HIS A 16 -2.011 2.642 -6.766 1.00 0.26 H new ATOM 0 HB2 HIS A 16 0.745 3.691 -7.582 1.00 0.35 H new ATOM 0 HB3 HIS A 16 -0.744 4.165 -8.375 1.00 0.35 H new ATOM 0 HD2 HIS A 16 1.346 6.059 -6.503 1.00 1.34 H new ATOM 0 HE1 HIS A 16 -2.285 6.734 -4.393 1.00 0.65 H new ATOM 0 HE2 HIS A 16 0.040 7.704 -4.887 1.00 1.06 H new ATOM 221 N ASN A 17 0.261 0.932 -8.438 1.00 0.22 N ATOM 222 CA ASN A 17 0.603 0.267 -9.690 1.00 0.25 C ATOM 223 C ASN A 17 0.101 -1.175 -9.684 1.00 0.25 C ATOM 224 O ASN A 17 -0.351 -1.692 -10.703 1.00 0.34 O ATOM 225 CB ASN A 17 2.133 0.314 -9.878 1.00 0.34 C ATOM 226 CG ASN A 17 2.583 0.612 -11.307 1.00 0.41 C ATOM 227 OD1 ASN A 17 1.801 0.615 -12.250 1.00 1.28 O ATOM 228 ND2 ASN A 17 3.872 0.902 -11.476 1.00 1.19 N ATOM 0 H ASN A 17 1.006 0.888 -7.743 1.00 0.22 H new ATOM 0 HA ASN A 17 0.121 0.781 -10.522 1.00 0.25 H new ATOM 0 HB2 ASN A 17 2.546 1.074 -9.214 1.00 0.34 H new ATOM 0 HB3 ASN A 17 2.555 -0.642 -9.569 1.00 0.34 H new ATOM 0 HD21 ASN A 17 4.225 1.133 -12.405 1.00 1.19 H new ATOM 0 HD22 ASN A 17 4.506 0.894 -10.677 1.00 1.19 H new ATOM 235 N PHE A 18 0.228 -1.835 -8.532 1.00 0.21 N ATOM 236 CA PHE A 18 -0.101 -3.232 -8.321 1.00 0.23 C ATOM 237 C PHE A 18 -1.494 -3.356 -7.696 1.00 0.20 C ATOM 238 O PHE A 18 -2.288 -4.191 -8.121 1.00 0.23 O ATOM 239 CB PHE A 18 0.964 -3.873 -7.420 1.00 0.28 C ATOM 240 CG PHE A 18 2.428 -3.731 -7.828 1.00 0.34 C ATOM 241 CD1 PHE A 18 2.809 -3.446 -9.155 1.00 1.55 C ATOM 242 CD2 PHE A 18 3.428 -3.889 -6.850 1.00 1.28 C ATOM 243 CE1 PHE A 18 4.160 -3.211 -9.468 1.00 1.59 C ATOM 244 CE2 PHE A 18 4.776 -3.633 -7.154 1.00 1.29 C ATOM 245 CZ PHE A 18 5.141 -3.283 -8.464 1.00 0.54 C ATOM 0 H PHE A 18 0.579 -1.384 -7.687 1.00 0.21 H new ATOM 0 HA PHE A 18 -0.114 -3.755 -9.277 1.00 0.23 H new ATOM 0 HB2 PHE A 18 0.854 -3.452 -6.421 1.00 0.28 H new ATOM 0 HB3 PHE A 18 0.740 -4.937 -7.344 1.00 0.28 H new ATOM 0 HD1 PHE A 18 2.061 -3.408 -9.934 1.00 1.55 H new ATOM 0 HD2 PHE A 18 3.156 -4.210 -5.855 1.00 1.28 H new ATOM 0 HE1 PHE A 18 4.444 -2.975 -10.483 1.00 1.59 H new ATOM 0 HE2 PHE A 18 5.529 -3.705 -6.383 1.00 1.29 H new ATOM 0 HZ PHE A 18 6.173 -3.070 -8.700 1.00 0.54 H new ATOM 255 N CYS A 19 -1.793 -2.549 -6.673 1.00 0.21 N ATOM 256 CA CYS A 19 -3.126 -2.524 -6.075 1.00 0.21 C ATOM 257 C CYS A 19 -4.125 -1.889 -7.032 1.00 0.22 C ATOM 258 O CYS A 19 -3.808 -0.938 -7.741 1.00 0.25 O ATOM 259 CB CYS A 19 -3.146 -1.762 -4.748 1.00 0.31 C ATOM 260 SG CYS A 19 -2.417 -2.583 -3.315 1.00 0.38 S ATOM 0 H CYS A 19 -1.128 -1.906 -6.244 1.00 0.21 H new ATOM 0 HA CYS A 19 -3.406 -3.559 -5.878 1.00 0.21 H new ATOM 0 HB2 CYS A 19 -2.628 -0.814 -4.895 1.00 0.31 H new ATOM 0 HB3 CYS A 19 -4.183 -1.525 -4.510 1.00 0.31 H new ATOM 265 N SER A 20 -5.356 -2.399 -7.009 1.00 0.24 N ATOM 266 CA SER A 20 -6.479 -1.781 -7.698 1.00 0.23 C ATOM 267 C SER A 20 -6.938 -0.544 -6.916 1.00 0.21 C ATOM 268 O SER A 20 -6.622 -0.414 -5.733 1.00 0.32 O ATOM 269 CB SER A 20 -7.603 -2.820 -7.868 1.00 0.47 C ATOM 270 OG SER A 20 -7.567 -3.331 -9.185 1.00 2.29 O ATOM 0 H SER A 20 -5.599 -3.255 -6.510 1.00 0.24 H new ATOM 0 HA SER A 20 -6.186 -1.447 -8.693 1.00 0.23 H new ATOM 0 HB2 SER A 20 -7.479 -3.629 -7.148 1.00 0.47 H new ATOM 0 HB3 SER A 20 -8.572 -2.362 -7.669 1.00 0.47 H new ATOM 0 HG SER A 20 -8.280 -3.994 -9.298 1.00 2.29 H new ATOM 276 N PRO A 21 -7.696 0.365 -7.552 1.00 0.23 N ATOM 277 CA PRO A 21 -8.115 1.623 -6.946 1.00 0.27 C ATOM 278 C PRO A 21 -8.895 1.453 -5.636 1.00 0.30 C ATOM 279 O PRO A 21 -8.913 2.376 -4.824 1.00 0.35 O ATOM 280 CB PRO A 21 -8.924 2.361 -8.020 1.00 0.33 C ATOM 281 CG PRO A 21 -9.330 1.267 -9.007 1.00 0.33 C ATOM 282 CD PRO A 21 -8.161 0.287 -8.928 1.00 0.25 C ATOM 0 HA PRO A 21 -7.241 2.198 -6.640 1.00 0.27 H new ATOM 0 HB2 PRO A 21 -9.797 2.854 -7.592 1.00 0.33 H new ATOM 0 HB3 PRO A 21 -8.328 3.134 -8.506 1.00 0.33 H new ATOM 0 HG2 PRO A 21 -10.272 0.797 -8.724 1.00 0.33 H new ATOM 0 HG3 PRO A 21 -9.460 1.660 -10.015 1.00 0.33 H new ATOM 0 HD2 PRO A 21 -8.477 -0.725 -9.181 1.00 0.25 H new ATOM 0 HD3 PRO A 21 -7.371 0.559 -9.628 1.00 0.25 H new ATOM 290 N GLU A 22 -9.530 0.297 -5.419 1.00 0.31 N ATOM 291 CA GLU A 22 -10.255 0.016 -4.182 1.00 0.39 C ATOM 292 C GLU A 22 -9.266 -0.214 -3.042 1.00 0.35 C ATOM 293 O GLU A 22 -9.449 0.300 -1.940 1.00 0.41 O ATOM 294 CB GLU A 22 -11.184 -1.197 -4.371 1.00 0.48 C ATOM 295 CG GLU A 22 -12.662 -0.778 -4.323 1.00 0.62 C ATOM 296 CD GLU A 22 -13.539 -1.762 -5.085 1.00 2.50 C ATOM 297 OE1 GLU A 22 -13.293 -1.902 -6.303 1.00 3.72 O ATOM 298 OE2 GLU A 22 -14.440 -2.345 -4.445 1.00 3.30 O ATOM 0 H GLU A 22 -9.554 -0.466 -6.095 1.00 0.31 H new ATOM 0 HA GLU A 22 -10.877 0.874 -3.926 1.00 0.39 H new ATOM 0 HB2 GLU A 22 -10.970 -1.677 -5.326 1.00 0.48 H new ATOM 0 HB3 GLU A 22 -10.987 -1.934 -3.593 1.00 0.48 H new ATOM 0 HG2 GLU A 22 -12.993 -0.720 -3.286 1.00 0.62 H new ATOM 0 HG3 GLU A 22 -12.774 0.219 -4.750 1.00 0.62 H new ATOM 305 N ASP A 23 -8.207 -0.975 -3.321 1.00 0.27 N ATOM 306 CA ASP A 23 -7.203 -1.299 -2.323 1.00 0.26 C ATOM 307 C ASP A 23 -6.268 -0.115 -2.133 1.00 0.24 C ATOM 308 O ASP A 23 -5.795 0.104 -1.025 1.00 0.27 O ATOM 309 CB ASP A 23 -6.430 -2.566 -2.705 1.00 0.28 C ATOM 310 CG ASP A 23 -7.053 -3.814 -2.095 1.00 0.39 C ATOM 311 OD1 ASP A 23 -8.264 -4.012 -2.332 1.00 1.80 O ATOM 312 OD2 ASP A 23 -6.307 -4.553 -1.419 1.00 1.86 O ATOM 0 H ASP A 23 -8.027 -1.379 -4.240 1.00 0.27 H new ATOM 0 HA ASP A 23 -7.702 -1.503 -1.376 1.00 0.26 H new ATOM 0 HB2 ASP A 23 -6.407 -2.664 -3.790 1.00 0.28 H new ATOM 0 HB3 ASP A 23 -5.396 -2.476 -2.371 1.00 0.28 H new ATOM 317 N LYS A 24 -6.010 0.663 -3.190 1.00 0.23 N ATOM 318 CA LYS A 24 -5.175 1.861 -3.166 1.00 0.21 C ATOM 319 C LYS A 24 -5.199 2.623 -1.830 1.00 0.24 C ATOM 320 O LYS A 24 -4.151 2.720 -1.200 1.00 0.22 O ATOM 321 CB LYS A 24 -5.489 2.747 -4.382 1.00 0.26 C ATOM 322 CG LYS A 24 -4.952 4.180 -4.260 1.00 0.54 C ATOM 323 CD LYS A 24 -5.294 4.998 -5.516 1.00 0.48 C ATOM 324 CE LYS A 24 -5.484 6.487 -5.185 1.00 1.64 C ATOM 325 NZ LYS A 24 -6.851 6.771 -4.694 1.00 2.16 N ATOM 0 H LYS A 24 -6.391 0.466 -4.115 1.00 0.23 H new ATOM 0 HA LYS A 24 -4.139 1.532 -3.246 1.00 0.21 H new ATOM 0 HB2 LYS A 24 -5.067 2.286 -5.275 1.00 0.26 H new ATOM 0 HB3 LYS A 24 -6.569 2.785 -4.523 1.00 0.26 H new ATOM 0 HG2 LYS A 24 -5.380 4.660 -3.380 1.00 0.54 H new ATOM 0 HG3 LYS A 24 -3.872 4.158 -4.118 1.00 0.54 H new ATOM 0 HD2 LYS A 24 -4.498 4.887 -6.252 1.00 0.48 H new ATOM 0 HD3 LYS A 24 -6.204 4.606 -5.970 1.00 0.48 H new ATOM 0 HE2 LYS A 24 -4.757 6.787 -4.430 1.00 1.64 H new ATOM 0 HE3 LYS A 24 -5.286 7.085 -6.074 1.00 1.64 H new ATOM 0 HZ1 LYS A 24 -6.940 7.785 -4.482 1.00 2.16 H new ATOM 0 HZ2 LYS A 24 -7.544 6.508 -5.424 1.00 2.16 H new ATOM 0 HZ3 LYS A 24 -7.031 6.219 -3.831 1.00 2.16 H new ATOM 339 N PRO A 25 -6.324 3.205 -1.374 1.00 0.32 N ATOM 340 CA PRO A 25 -6.351 3.929 -0.111 1.00 0.37 C ATOM 341 C PRO A 25 -6.008 2.994 1.047 1.00 0.37 C ATOM 342 O PRO A 25 -5.199 3.340 1.902 1.00 0.37 O ATOM 343 CB PRO A 25 -7.766 4.499 0.018 1.00 0.47 C ATOM 344 CG PRO A 25 -8.617 3.586 -0.865 1.00 0.47 C ATOM 345 CD PRO A 25 -7.649 3.156 -1.965 1.00 0.39 C ATOM 0 HA PRO A 25 -5.611 4.729 -0.084 1.00 0.37 H new ATOM 0 HB2 PRO A 25 -8.109 4.485 1.053 1.00 0.47 H new ATOM 0 HB3 PRO A 25 -7.811 5.535 -0.319 1.00 0.47 H new ATOM 0 HG2 PRO A 25 -8.999 2.730 -0.308 1.00 0.47 H new ATOM 0 HG3 PRO A 25 -9.480 4.112 -1.272 1.00 0.47 H new ATOM 0 HD2 PRO A 25 -7.882 2.151 -2.319 1.00 0.39 H new ATOM 0 HD3 PRO A 25 -7.717 3.821 -2.826 1.00 0.39 H new ATOM 353 N GLY A 26 -6.601 1.800 1.050 1.00 0.40 N ATOM 354 CA GLY A 26 -6.312 0.764 2.029 1.00 0.44 C ATOM 355 C GLY A 26 -4.817 0.452 2.133 1.00 0.41 C ATOM 356 O GLY A 26 -4.335 0.051 3.185 1.00 0.53 O ATOM 0 H GLY A 26 -7.303 1.527 0.363 1.00 0.40 H new ATOM 0 HA2 GLY A 26 -6.682 1.078 3.005 1.00 0.44 H new ATOM 0 HA3 GLY A 26 -6.851 -0.145 1.761 1.00 0.44 H new ATOM 360 N CYS A 27 -4.094 0.533 1.017 1.00 0.31 N ATOM 361 CA CYS A 27 -2.684 0.201 0.937 1.00 0.28 C ATOM 362 C CYS A 27 -1.887 1.451 1.271 1.00 0.24 C ATOM 363 O CYS A 27 -1.256 1.539 2.310 1.00 0.29 O ATOM 364 CB CYS A 27 -2.375 -0.344 -0.463 1.00 0.27 C ATOM 365 SG CYS A 27 -0.686 -0.934 -0.744 1.00 0.27 S ATOM 0 H CYS A 27 -4.487 0.839 0.127 1.00 0.31 H new ATOM 0 HA CYS A 27 -2.409 -0.577 1.650 1.00 0.28 H new ATOM 0 HB2 CYS A 27 -3.062 -1.165 -0.669 1.00 0.27 H new ATOM 0 HB3 CYS A 27 -2.588 0.440 -1.189 1.00 0.27 H new ATOM 370 N LEU A 28 -1.937 2.441 0.381 1.00 0.21 N ATOM 371 CA LEU A 28 -1.132 3.654 0.437 1.00 0.22 C ATOM 372 C LEU A 28 -1.510 4.493 1.619 1.00 0.22 C ATOM 373 O LEU A 28 -0.641 4.940 2.342 1.00 0.33 O ATOM 374 CB LEU A 28 -1.230 4.443 -0.869 1.00 0.26 C ATOM 375 CG LEU A 28 -1.263 5.987 -0.784 1.00 0.33 C ATOM 376 CD1 LEU A 28 -0.211 6.574 -1.725 1.00 0.51 C ATOM 377 CD2 LEU A 28 -2.668 6.522 -1.094 1.00 0.37 C ATOM 0 H LEU A 28 -2.561 2.417 -0.425 1.00 0.21 H new ATOM 0 HA LEU A 28 -0.089 3.362 0.561 1.00 0.22 H new ATOM 0 HB2 LEU A 28 -0.383 4.161 -1.494 1.00 0.26 H new ATOM 0 HB3 LEU A 28 -2.131 4.118 -1.389 1.00 0.26 H new ATOM 0 HG LEU A 28 -1.023 6.297 0.233 1.00 0.33 H new ATOM 0 HD11 LEU A 28 -0.235 7.662 -1.664 1.00 0.51 H new ATOM 0 HD12 LEU A 28 0.777 6.216 -1.435 1.00 0.51 H new ATOM 0 HD13 LEU A 28 -0.424 6.263 -2.748 1.00 0.51 H new ATOM 0 HD21 LEU A 28 -2.666 7.610 -1.028 1.00 0.37 H new ATOM 0 HD22 LEU A 28 -2.958 6.220 -2.100 1.00 0.37 H new ATOM 0 HD23 LEU A 28 -3.379 6.116 -0.374 1.00 0.37 H new ATOM 389 N GLY A 29 -2.792 4.755 1.784 1.00 0.19 N ATOM 390 CA GLY A 29 -3.270 5.480 2.956 1.00 0.22 C ATOM 391 C GLY A 29 -2.716 4.852 4.240 1.00 0.31 C ATOM 392 O GLY A 29 -2.316 5.566 5.158 1.00 0.40 O ATOM 0 H GLY A 29 -3.522 4.480 1.127 1.00 0.19 H new ATOM 0 HA2 GLY A 29 -2.965 6.524 2.894 1.00 0.22 H new ATOM 0 HA3 GLY A 29 -4.360 5.467 2.979 1.00 0.22 H new ATOM 396 N MET A 30 -2.644 3.518 4.288 1.00 0.33 N ATOM 397 CA MET A 30 -2.056 2.822 5.425 1.00 0.39 C ATOM 398 C MET A 30 -0.534 3.022 5.440 1.00 0.41 C ATOM 399 O MET A 30 0.016 3.435 6.451 1.00 0.46 O ATOM 400 CB MET A 30 -2.454 1.341 5.423 1.00 0.46 C ATOM 401 CG MET A 30 -3.887 1.087 5.926 1.00 0.98 C ATOM 402 SD MET A 30 -5.234 2.130 5.301 1.00 2.89 S ATOM 403 CE MET A 30 -6.645 1.232 5.982 1.00 3.09 C ATOM 0 H MET A 30 -2.987 2.903 3.550 1.00 0.33 H new ATOM 0 HA MET A 30 -2.448 3.250 6.348 1.00 0.39 H new ATOM 0 HB2 MET A 30 -2.359 0.949 4.410 1.00 0.46 H new ATOM 0 HB3 MET A 30 -1.755 0.785 6.047 1.00 0.46 H new ATOM 0 HG2 MET A 30 -4.138 0.052 5.696 1.00 0.98 H new ATOM 0 HG3 MET A 30 -3.876 1.179 7.012 1.00 0.98 H new ATOM 0 HE1 MET A 30 -7.569 1.735 5.696 1.00 3.09 H new ATOM 0 HE2 MET A 30 -6.651 0.214 5.593 1.00 3.09 H new ATOM 0 HE3 MET A 30 -6.569 1.204 7.069 1.00 3.09 H new ATOM 413 N VAL A 31 0.160 2.766 4.330 1.00 0.40 N ATOM 414 CA VAL A 31 1.606 2.935 4.220 1.00 0.47 C ATOM 415 C VAL A 31 2.033 4.352 4.630 1.00 0.47 C ATOM 416 O VAL A 31 3.050 4.540 5.291 1.00 0.64 O ATOM 417 CB VAL A 31 2.074 2.552 2.803 1.00 0.50 C ATOM 418 CG1 VAL A 31 3.534 2.943 2.544 1.00 0.57 C ATOM 419 CG2 VAL A 31 1.928 1.040 2.583 1.00 0.59 C ATOM 0 H VAL A 31 -0.275 2.431 3.471 1.00 0.40 H new ATOM 0 HA VAL A 31 2.100 2.260 4.918 1.00 0.47 H new ATOM 0 HB VAL A 31 1.441 3.103 2.108 1.00 0.50 H new ATOM 0 HG11 VAL A 31 3.815 2.651 1.532 1.00 0.57 H new ATOM 0 HG12 VAL A 31 3.647 4.021 2.656 1.00 0.57 H new ATOM 0 HG13 VAL A 31 4.179 2.434 3.260 1.00 0.57 H new ATOM 0 HG21 VAL A 31 2.263 0.785 1.578 1.00 0.59 H new ATOM 0 HG22 VAL A 31 2.535 0.506 3.314 1.00 0.59 H new ATOM 0 HG23 VAL A 31 0.883 0.754 2.701 1.00 0.59 H new ATOM 429 N TRP A 32 1.254 5.359 4.237 1.00 0.35 N ATOM 430 CA TRP A 32 1.505 6.754 4.563 1.00 0.36 C ATOM 431 C TRP A 32 1.401 6.969 6.070 1.00 0.39 C ATOM 432 O TRP A 32 2.041 7.872 6.604 1.00 0.46 O ATOM 433 CB TRP A 32 0.518 7.661 3.808 1.00 0.31 C ATOM 434 CG TRP A 32 0.936 8.187 2.462 1.00 0.36 C ATOM 435 CD1 TRP A 32 1.905 7.677 1.662 1.00 0.43 C ATOM 436 CD2 TRP A 32 0.284 9.225 1.667 1.00 0.39 C ATOM 437 NE1 TRP A 32 1.954 8.388 0.480 1.00 0.51 N ATOM 438 CE2 TRP A 32 0.958 9.334 0.415 1.00 0.50 C ATOM 439 CE3 TRP A 32 -0.831 10.069 1.865 1.00 0.40 C ATOM 440 CZ2 TRP A 32 0.569 10.246 -0.576 1.00 0.59 C ATOM 441 CZ3 TRP A 32 -1.242 10.978 0.871 1.00 0.50 C ATOM 442 CH2 TRP A 32 -0.540 11.073 -0.345 1.00 0.58 C ATOM 0 H TRP A 32 0.416 5.221 3.672 1.00 0.35 H new ATOM 0 HA TRP A 32 2.516 7.016 4.250 1.00 0.36 H new ATOM 0 HB2 TRP A 32 -0.412 7.108 3.677 1.00 0.31 H new ATOM 0 HB3 TRP A 32 0.293 8.516 4.446 1.00 0.31 H new ATOM 0 HD1 TRP A 32 2.542 6.841 1.912 1.00 0.43 H new ATOM 0 HE1 TRP A 32 2.644 8.231 -0.255 1.00 0.51 H new ATOM 0 HE3 TRP A 32 -1.378 10.016 2.795 1.00 0.40 H new ATOM 0 HZ2 TRP A 32 1.116 10.311 -1.505 1.00 0.59 H new ATOM 0 HZ3 TRP A 32 -2.103 11.607 1.043 1.00 0.50 H new ATOM 0 HH2 TRP A 32 -0.854 11.781 -1.098 1.00 0.58 H new ATOM 453 N ASN A 33 0.594 6.162 6.763 1.00 0.39 N ATOM 454 CA ASN A 33 0.504 6.231 8.207 1.00 0.41 C ATOM 455 C ASN A 33 1.760 5.591 8.825 1.00 0.44 C ATOM 456 O ASN A 33 1.975 4.385 8.681 1.00 0.50 O ATOM 457 CB ASN A 33 -0.784 5.559 8.687 1.00 0.44 C ATOM 458 CG ASN A 33 -0.832 5.576 10.203 1.00 0.51 C ATOM 459 OD1 ASN A 33 -0.120 4.810 10.838 1.00 1.64 O ATOM 460 ND2 ASN A 33 -1.625 6.460 10.797 1.00 1.55 N ATOM 0 H ASN A 33 -0.005 5.454 6.338 1.00 0.39 H new ATOM 0 HA ASN A 33 0.462 7.271 8.531 1.00 0.41 H new ATOM 0 HB2 ASN A 33 -1.651 6.079 8.280 1.00 0.44 H new ATOM 0 HB3 ASN A 33 -0.828 4.532 8.323 1.00 0.44 H new ATOM 0 HD21 ASN A 33 -1.654 6.516 11.815 1.00 1.55 H new ATOM 0 HD22 ASN A 33 -2.205 7.083 10.235 1.00 1.55 H new