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 Single : A 1 ASP N :NH3+ 175:sc= 0.461 (180deg=0.426) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 6 SER OG : rot -62:sc= -1.64 USER MOD Single : A 9 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.072) USER MOD Single : A 10 CYS SG : rot 61:sc= -1.73! USER MOD Single : A 11 ASN : amide:sc= 0.0486 K(o=0.049,f=-5.2!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HE2:sc= -0.766 K(o=-0.77,f=-2.4!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.148 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= -0.648 K(o=-0.65,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.765 -11.365 -2.857 1.00 0.62 N ATOM 2 CA ASP A 1 -0.117 -11.162 -4.172 1.00 0.49 C ATOM 3 C ASP A 1 0.473 -9.754 -4.302 1.00 0.37 C ATOM 4 O ASP A 1 0.642 -9.109 -3.277 1.00 0.42 O ATOM 5 CB ASP A 1 -1.123 -11.496 -5.285 1.00 0.62 C ATOM 6 CG ASP A 1 -0.440 -12.087 -6.506 1.00 1.86 C ATOM 7 OD1 ASP A 1 0.447 -11.391 -7.035 1.00 3.17 O ATOM 8 OD2 ASP A 1 -0.805 -13.225 -6.865 1.00 2.66 O ATOM 0 H1 ASP A 1 -1.226 -12.297 -2.837 1.00 0.62 H new ATOM 0 H2 ASP A 1 -0.048 -11.317 -2.105 1.00 0.62 H new ATOM 0 H3 ASP A 1 -1.478 -10.623 -2.703 1.00 0.62 H new ATOM 0 HA ASP A 1 0.732 -11.839 -4.267 1.00 0.49 H new ATOM 0 HB2 ASP A 1 -1.863 -12.201 -4.906 1.00 0.62 H new ATOM 0 HB3 ASP A 1 -1.661 -10.592 -5.572 1.00 0.62 H new ATOM 13 N LEU A 2 0.791 -9.262 -5.505 1.00 0.35 N ATOM 14 CA LEU A 2 1.525 -8.011 -5.723 1.00 0.31 C ATOM 15 C LEU A 2 0.979 -6.861 -4.876 1.00 0.30 C ATOM 16 O LEU A 2 1.725 -6.126 -4.232 1.00 0.46 O ATOM 17 CB LEU A 2 1.519 -7.594 -7.206 1.00 0.30 C ATOM 18 CG LEU A 2 2.032 -8.633 -8.215 1.00 0.52 C ATOM 19 CD1 LEU A 2 2.157 -7.964 -9.589 1.00 1.61 C ATOM 20 CD2 LEU A 2 3.389 -9.221 -7.810 1.00 1.22 C ATOM 0 H LEU A 2 0.539 -9.734 -6.374 1.00 0.35 H new ATOM 0 HA LEU A 2 2.550 -8.213 -5.413 1.00 0.31 H new ATOM 0 HB2 LEU A 2 0.498 -7.327 -7.481 1.00 0.30 H new ATOM 0 HB3 LEU A 2 2.123 -6.692 -7.309 1.00 0.30 H new ATOM 0 HG LEU A 2 1.318 -9.456 -8.243 1.00 0.52 H new ATOM 0 HD11 LEU A 2 2.521 -8.691 -10.316 1.00 1.61 H new ATOM 0 HD12 LEU A 2 1.181 -7.593 -9.903 1.00 1.61 H new ATOM 0 HD13 LEU A 2 2.858 -7.132 -9.526 1.00 1.61 H new ATOM 0 HD21 LEU A 2 3.707 -9.950 -8.556 1.00 1.22 H new ATOM 0 HD22 LEU A 2 4.127 -8.422 -7.746 1.00 1.22 H new ATOM 0 HD23 LEU A 2 3.299 -9.710 -6.840 1.00 1.22 H new ATOM 32 N CYS A 3 -0.343 -6.709 -4.884 1.00 0.25 N ATOM 33 CA CYS A 3 -1.027 -5.673 -4.127 1.00 0.24 C ATOM 34 C CYS A 3 -0.705 -5.758 -2.635 1.00 0.22 C ATOM 35 O CYS A 3 -0.166 -4.831 -2.042 1.00 0.25 O ATOM 36 CB CYS A 3 -2.532 -5.801 -4.327 1.00 0.31 C ATOM 37 SG CYS A 3 -3.451 -4.670 -3.259 1.00 0.32 S ATOM 0 H CYS A 3 -0.971 -7.307 -5.421 1.00 0.25 H new ATOM 0 HA CYS A 3 -0.679 -4.707 -4.494 1.00 0.24 H new ATOM 0 HB2 CYS A 3 -2.779 -5.598 -5.369 1.00 0.31 H new ATOM 0 HB3 CYS A 3 -2.840 -6.826 -4.121 1.00 0.31 H new ATOM 42 N GLU A 4 -1.021 -6.904 -2.043 1.00 0.30 N ATOM 43 CA GLU A 4 -0.690 -7.246 -0.666 1.00 0.37 C ATOM 44 C GLU A 4 0.799 -6.988 -0.402 1.00 0.34 C ATOM 45 O GLU A 4 1.148 -6.254 0.523 1.00 0.36 O ATOM 46 CB GLU A 4 -1.070 -8.713 -0.473 1.00 0.55 C ATOM 47 CG GLU A 4 -0.646 -9.355 0.854 1.00 0.69 C ATOM 48 CD GLU A 4 -0.630 -10.877 0.741 1.00 1.45 C ATOM 49 OE1 GLU A 4 -0.212 -11.366 -0.354 1.00 3.07 O ATOM 50 OE2 GLU A 4 -1.046 -11.523 1.737 1.00 2.08 O ATOM 0 H GLU A 4 -1.531 -7.644 -2.525 1.00 0.30 H new ATOM 0 HA GLU A 4 -1.236 -6.630 0.048 1.00 0.37 H new ATOM 0 HB2 GLU A 4 -2.152 -8.801 -0.565 1.00 0.55 H new ATOM 0 HB3 GLU A 4 -0.632 -9.290 -1.288 1.00 0.55 H new ATOM 0 HG2 GLU A 4 0.344 -8.997 1.136 1.00 0.69 H new ATOM 0 HG3 GLU A 4 -1.332 -9.052 1.645 1.00 0.69 H new ATOM 57 N GLN A 5 1.688 -7.553 -1.227 1.00 0.33 N ATOM 58 CA GLN A 5 3.115 -7.277 -1.139 1.00 0.31 C ATOM 59 C GLN A 5 3.409 -5.775 -1.173 1.00 0.32 C ATOM 60 O GLN A 5 4.377 -5.336 -0.561 1.00 0.40 O ATOM 61 CB GLN A 5 3.893 -7.989 -2.253 1.00 0.39 C ATOM 62 CG GLN A 5 3.987 -9.501 -2.022 1.00 1.89 C ATOM 63 CD GLN A 5 5.184 -10.090 -2.767 1.00 2.28 C ATOM 64 OE1 GLN A 5 5.436 -9.750 -3.920 1.00 2.82 O ATOM 65 NE2 GLN A 5 5.953 -10.954 -2.109 1.00 3.34 N ATOM 0 H GLN A 5 1.435 -8.208 -1.967 1.00 0.33 H new ATOM 0 HA GLN A 5 3.449 -7.666 -0.177 1.00 0.31 H new ATOM 0 HB2 GLN A 5 3.408 -7.799 -3.210 1.00 0.39 H new ATOM 0 HB3 GLN A 5 4.897 -7.570 -2.316 1.00 0.39 H new ATOM 0 HG2 GLN A 5 4.080 -9.705 -0.955 1.00 1.89 H new ATOM 0 HG3 GLN A 5 3.070 -9.983 -2.360 1.00 1.89 H new ATOM 0 HE21 GLN A 5 5.720 -11.218 -1.152 1.00 3.34 H new ATOM 0 HE22 GLN A 5 6.776 -11.352 -2.562 1.00 3.34 H new ATOM 74 N SER A 6 2.596 -4.980 -1.865 1.00 0.34 N ATOM 75 CA SER A 6 2.706 -3.531 -1.848 1.00 0.38 C ATOM 76 C SER A 6 2.494 -2.938 -0.461 1.00 0.40 C ATOM 77 O SER A 6 3.086 -1.919 -0.135 1.00 0.52 O ATOM 78 CB SER A 6 1.741 -2.893 -2.836 1.00 0.53 C ATOM 79 OG SER A 6 2.382 -1.750 -3.325 1.00 1.48 O ATOM 0 H SER A 6 1.840 -5.329 -2.455 1.00 0.34 H new ATOM 0 HA SER A 6 3.729 -3.304 -2.148 1.00 0.38 H new ATOM 0 HB2 SER A 6 1.502 -3.582 -3.646 1.00 0.53 H new ATOM 0 HB3 SER A 6 0.801 -2.634 -2.350 1.00 0.53 H new ATOM 0 HG SER A 6 2.555 -1.130 -2.586 1.00 1.48 H new ATOM 85 N ALA A 7 1.652 -3.544 0.364 1.00 0.36 N ATOM 86 CA ALA A 7 1.507 -3.108 1.745 1.00 0.41 C ATOM 87 C ALA A 7 2.687 -3.661 2.537 1.00 0.47 C ATOM 88 O ALA A 7 3.369 -2.938 3.258 1.00 0.57 O ATOM 89 CB ALA A 7 0.160 -3.566 2.307 1.00 0.42 C ATOM 0 H ALA A 7 1.062 -4.334 0.103 1.00 0.36 H new ATOM 0 HA ALA A 7 1.515 -2.020 1.815 1.00 0.41 H new ATOM 0 HB1 ALA A 7 0.065 -3.233 3.341 1.00 0.42 H new ATOM 0 HB2 ALA A 7 -0.647 -3.138 1.712 1.00 0.42 H new ATOM 0 HB3 ALA A 7 0.101 -4.654 2.269 1.00 0.42 H new ATOM 95 N LEU A 8 2.946 -4.953 2.350 1.00 0.45 N ATOM 96 CA LEU A 8 3.938 -5.722 3.088 1.00 0.54 C ATOM 97 C LEU A 8 5.329 -5.078 3.000 1.00 0.51 C ATOM 98 O LEU A 8 5.982 -4.849 4.015 1.00 0.59 O ATOM 99 CB LEU A 8 3.954 -7.153 2.530 1.00 0.65 C ATOM 100 CG LEU A 8 3.940 -8.275 3.567 1.00 0.79 C ATOM 101 CD1 LEU A 8 4.206 -9.601 2.847 1.00 2.02 C ATOM 102 CD2 LEU A 8 4.959 -8.083 4.696 1.00 1.59 C ATOM 0 H LEU A 8 2.451 -5.511 1.654 1.00 0.45 H new ATOM 0 HA LEU A 8 3.670 -5.740 4.144 1.00 0.54 H new ATOM 0 HB2 LEU A 8 3.090 -7.277 1.877 1.00 0.65 H new ATOM 0 HB3 LEU A 8 4.842 -7.270 1.909 1.00 0.65 H new ATOM 0 HG LEU A 8 2.960 -8.268 4.044 1.00 0.79 H new ATOM 0 HD11 LEU A 8 4.200 -10.416 3.571 1.00 2.02 H new ATOM 0 HD12 LEU A 8 3.429 -9.772 2.102 1.00 2.02 H new ATOM 0 HD13 LEU A 8 5.178 -9.560 2.355 1.00 2.02 H new ATOM 0 HD21 LEU A 8 4.891 -8.918 5.393 1.00 1.59 H new ATOM 0 HD22 LEU A 8 5.964 -8.042 4.276 1.00 1.59 H new ATOM 0 HD23 LEU A 8 4.748 -7.152 5.222 1.00 1.59 H new ATOM 114 N GLN A 9 5.774 -4.775 1.776 1.00 0.45 N ATOM 115 CA GLN A 9 7.031 -4.104 1.481 1.00 0.47 C ATOM 116 C GLN A 9 6.856 -2.578 1.480 1.00 0.48 C ATOM 117 O GLN A 9 7.762 -1.861 1.058 1.00 0.67 O ATOM 118 CB GLN A 9 7.565 -4.598 0.124 1.00 0.48 C ATOM 119 CG GLN A 9 8.336 -5.924 0.206 1.00 0.64 C ATOM 120 CD GLN A 9 7.499 -7.169 0.484 1.00 0.84 C ATOM 121 OE1 GLN A 9 7.932 -8.062 1.205 1.00 2.38 O ATOM 122 NE2 GLN A 9 6.313 -7.276 -0.104 1.00 0.93 N ATOM 0 H GLN A 9 5.243 -5.002 0.935 1.00 0.45 H new ATOM 0 HA GLN A 9 7.754 -4.346 2.260 1.00 0.47 H new ATOM 0 HB2 GLN A 9 6.728 -4.717 -0.564 1.00 0.48 H new ATOM 0 HB3 GLN A 9 8.218 -3.834 -0.299 1.00 0.48 H new ATOM 0 HG2 GLN A 9 8.868 -6.071 -0.734 1.00 0.64 H new ATOM 0 HG3 GLN A 9 9.090 -5.835 0.988 1.00 0.64 H new ATOM 0 HE21 GLN A 9 5.970 -6.523 -0.700 1.00 0.93 H new ATOM 0 HE22 GLN A 9 5.746 -8.111 0.041 1.00 0.93 H new ATOM 131 N CYS A 10 5.712 -2.068 1.950 1.00 0.41 N ATOM 132 CA CYS A 10 5.476 -0.644 2.150 1.00 0.44 C ATOM 133 C CYS A 10 5.614 0.151 0.845 1.00 0.52 C ATOM 134 O CYS A 10 6.041 1.306 0.835 1.00 0.72 O ATOM 135 CB CYS A 10 6.389 -0.156 3.282 1.00 0.53 C ATOM 136 SG CYS A 10 5.946 1.433 4.015 1.00 1.30 S ATOM 0 H CYS A 10 4.913 -2.649 2.205 1.00 0.41 H new ATOM 0 HA CYS A 10 4.444 -0.472 2.455 1.00 0.44 H new ATOM 0 HB2 CYS A 10 6.395 -0.910 4.070 1.00 0.53 H new ATOM 0 HB3 CYS A 10 7.407 -0.087 2.899 1.00 0.53 H new ATOM 0 HG CYS A 10 4.757 1.355 4.535 1.00 1.30 H new ATOM 141 N ASN A 11 5.251 -0.471 -0.284 1.00 0.53 N ATOM 142 CA ASN A 11 5.483 0.087 -1.600 1.00 0.48 C ATOM 143 C ASN A 11 4.326 1.008 -1.939 1.00 0.43 C ATOM 144 O ASN A 11 3.382 0.617 -2.624 1.00 0.43 O ATOM 145 CB ASN A 11 5.711 -0.993 -2.669 1.00 0.47 C ATOM 146 CG ASN A 11 6.161 -0.395 -3.998 1.00 0.38 C ATOM 147 OD1 ASN A 11 5.650 -0.722 -5.060 1.00 1.28 O ATOM 148 ND2 ASN A 11 7.191 0.450 -3.975 1.00 1.59 N ATOM 0 H ASN A 11 4.787 -1.379 -0.298 1.00 0.53 H new ATOM 0 HA ASN A 11 6.409 0.662 -1.588 1.00 0.48 H new ATOM 0 HB2 ASN A 11 6.462 -1.699 -2.316 1.00 0.47 H new ATOM 0 HB3 ASN A 11 4.790 -1.556 -2.818 1.00 0.47 H new ATOM 0 HD21 ASN A 11 7.559 0.829 -4.847 1.00 1.59 H new ATOM 0 HD22 ASN A 11 7.611 0.718 -3.085 1.00 1.59 H new ATOM 155 N GLU A 12 4.460 2.248 -1.471 1.00 0.44 N ATOM 156 CA GLU A 12 3.703 3.402 -1.926 1.00 0.38 C ATOM 157 C GLU A 12 3.372 3.277 -3.423 1.00 0.32 C ATOM 158 O GLU A 12 2.208 3.348 -3.798 1.00 0.35 O ATOM 159 CB GLU A 12 4.520 4.653 -1.557 1.00 0.49 C ATOM 160 CG GLU A 12 4.013 5.966 -2.176 1.00 0.83 C ATOM 161 CD GLU A 12 4.521 6.222 -3.593 1.00 2.47 C ATOM 162 OE1 GLU A 12 5.515 5.565 -3.980 1.00 3.68 O ATOM 163 OE2 GLU A 12 3.901 7.075 -4.261 1.00 3.42 O ATOM 0 H GLU A 12 5.127 2.480 -0.735 1.00 0.44 H new ATOM 0 HA GLU A 12 2.731 3.475 -1.438 1.00 0.38 H new ATOM 0 HB2 GLU A 12 4.525 4.758 -0.472 1.00 0.49 H new ATOM 0 HB3 GLU A 12 5.553 4.498 -1.867 1.00 0.49 H new ATOM 0 HG2 GLU A 12 2.923 5.953 -2.189 1.00 0.83 H new ATOM 0 HG3 GLU A 12 4.314 6.797 -1.538 1.00 0.83 H new ATOM 170 N GLN A 13 4.366 3.019 -4.276 1.00 0.30 N ATOM 171 CA GLN A 13 4.168 2.958 -5.720 1.00 0.29 C ATOM 172 C GLN A 13 3.124 1.910 -6.067 1.00 0.29 C ATOM 173 O GLN A 13 2.096 2.194 -6.674 1.00 0.32 O ATOM 174 CB GLN A 13 5.517 2.669 -6.395 1.00 0.34 C ATOM 175 CG GLN A 13 5.452 1.851 -7.698 1.00 0.39 C ATOM 176 CD GLN A 13 6.575 2.224 -8.663 1.00 1.13 C ATOM 177 OE1 GLN A 13 6.319 2.568 -9.813 1.00 2.12 O ATOM 178 NE2 GLN A 13 7.824 2.178 -8.211 1.00 2.05 N ATOM 0 H GLN A 13 5.328 2.847 -3.983 1.00 0.30 H new ATOM 0 HA GLN A 13 3.794 3.914 -6.088 1.00 0.29 H new ATOM 0 HB2 GLN A 13 6.006 3.619 -6.609 1.00 0.34 H new ATOM 0 HB3 GLN A 13 6.151 2.137 -5.685 1.00 0.34 H new ATOM 0 HG2 GLN A 13 5.514 0.788 -7.463 1.00 0.39 H new ATOM 0 HG3 GLN A 13 4.489 2.015 -8.181 1.00 0.39 H new ATOM 0 HE21 GLN A 13 8.008 1.888 -7.251 1.00 2.05 H new ATOM 0 HE22 GLN A 13 8.598 2.432 -8.825 1.00 2.05 H new ATOM 187 N GLY A 14 3.437 0.674 -5.714 1.00 0.30 N ATOM 188 CA GLY A 14 2.632 -0.501 -5.955 1.00 0.37 C ATOM 189 C GLY A 14 1.214 -0.334 -5.411 1.00 0.30 C ATOM 190 O GLY A 14 0.267 -0.828 -6.017 1.00 0.31 O ATOM 0 H GLY A 14 4.306 0.458 -5.226 1.00 0.30 H new ATOM 0 HA2 GLY A 14 2.590 -0.700 -7.026 1.00 0.37 H new ATOM 0 HA3 GLY A 14 3.102 -1.366 -5.488 1.00 0.37 H new ATOM 194 N CYS A 15 1.033 0.389 -4.303 1.00 0.27 N ATOM 195 CA CYS A 15 -0.309 0.723 -3.838 1.00 0.27 C ATOM 196 C CYS A 15 -1.137 1.405 -4.943 1.00 0.28 C ATOM 197 O CYS A 15 -2.352 1.261 -4.980 1.00 0.37 O ATOM 198 CB CYS A 15 -0.282 1.591 -2.581 1.00 0.30 C ATOM 199 SG CYS A 15 0.369 0.867 -1.045 1.00 0.28 S ATOM 0 H CYS A 15 1.789 0.749 -3.720 1.00 0.27 H new ATOM 0 HA CYS A 15 -0.791 -0.220 -3.581 1.00 0.27 H new ATOM 0 HB2 CYS A 15 0.307 2.481 -2.804 1.00 0.30 H new ATOM 0 HB3 CYS A 15 -1.301 1.924 -2.385 1.00 0.30 H new ATOM 204 N HIS A 16 -0.514 2.139 -5.863 1.00 0.28 N ATOM 205 CA HIS A 16 -1.169 2.602 -7.088 1.00 0.27 C ATOM 206 C HIS A 16 -1.013 1.587 -8.228 1.00 0.22 C ATOM 207 O HIS A 16 -1.948 1.355 -8.988 1.00 0.25 O ATOM 208 CB HIS A 16 -0.601 3.958 -7.528 1.00 0.31 C ATOM 209 CG HIS A 16 -0.852 5.074 -6.548 1.00 0.36 C ATOM 210 ND1 HIS A 16 -1.631 6.185 -6.776 1.00 0.92 N ATOM 211 CD2 HIS A 16 -0.284 5.211 -5.311 1.00 0.73 C ATOM 212 CE1 HIS A 16 -1.547 6.966 -5.685 1.00 0.76 C ATOM 213 NE2 HIS A 16 -0.759 6.404 -4.759 1.00 0.56 N ATOM 0 H HIS A 16 0.460 2.431 -5.781 1.00 0.28 H new ATOM 0 HA HIS A 16 -2.230 2.711 -6.865 1.00 0.27 H new ATOM 0 HB2 HIS A 16 0.473 3.858 -7.682 1.00 0.31 H new ATOM 0 HB3 HIS A 16 -1.037 4.228 -8.490 1.00 0.31 H new ATOM 0 HD1 HIS A 16 -2.173 6.380 -7.618 1.00 0.92 H new ATOM 0 HD2 HIS A 16 0.406 4.523 -4.846 1.00 0.73 H new ATOM 0 HE1 HIS A 16 -2.047 7.917 -5.571 1.00 0.76 H new ATOM 221 N ASN A 17 0.201 1.062 -8.408 1.00 0.21 N ATOM 222 CA ASN A 17 0.610 0.361 -9.622 1.00 0.23 C ATOM 223 C ASN A 17 0.100 -1.083 -9.658 1.00 0.25 C ATOM 224 O ASN A 17 -0.374 -1.559 -10.686 1.00 0.34 O ATOM 225 CB ASN A 17 2.142 0.405 -9.734 1.00 0.30 C ATOM 226 CG ASN A 17 2.604 0.503 -11.182 1.00 0.34 C ATOM 227 OD1 ASN A 17 2.663 -0.494 -11.896 1.00 1.21 O ATOM 228 ND2 ASN A 17 2.957 1.709 -11.622 1.00 1.29 N ATOM 0 H ASN A 17 0.936 1.114 -7.703 1.00 0.21 H new ATOM 0 HA ASN A 17 0.163 0.866 -10.478 1.00 0.23 H new ATOM 0 HB2 ASN A 17 2.522 1.259 -9.173 1.00 0.30 H new ATOM 0 HB3 ASN A 17 2.565 -0.490 -9.278 1.00 0.30 H new ATOM 0 HD21 ASN A 17 3.289 1.826 -12.579 1.00 1.29 H new ATOM 0 HD22 ASN A 17 2.895 2.516 -11.002 1.00 1.29 H new ATOM 235 N PHE A 18 0.249 -1.787 -8.536 1.00 0.21 N ATOM 236 CA PHE A 18 -0.075 -3.192 -8.352 1.00 0.25 C ATOM 237 C PHE A 18 -1.496 -3.342 -7.813 1.00 0.28 C ATOM 238 O PHE A 18 -2.263 -4.168 -8.302 1.00 0.31 O ATOM 239 CB PHE A 18 0.909 -3.821 -7.351 1.00 0.23 C ATOM 240 CG PHE A 18 2.397 -3.658 -7.624 1.00 0.24 C ATOM 241 CD1 PHE A 18 2.880 -3.352 -8.912 1.00 1.40 C ATOM 242 CD2 PHE A 18 3.306 -3.778 -6.556 1.00 1.40 C ATOM 243 CE1 PHE A 18 4.240 -3.049 -9.101 1.00 1.40 C ATOM 244 CE2 PHE A 18 4.663 -3.464 -6.742 1.00 1.48 C ATOM 245 CZ PHE A 18 5.127 -3.082 -8.011 1.00 0.53 C ATOM 0 H PHE A 18 0.621 -1.363 -7.686 1.00 0.21 H new ATOM 0 HA PHE A 18 -0.000 -3.697 -9.315 1.00 0.25 H new ATOM 0 HB2 PHE A 18 0.701 -3.401 -6.367 1.00 0.23 H new ATOM 0 HB3 PHE A 18 0.693 -4.888 -7.294 1.00 0.23 H new ATOM 0 HD1 PHE A 18 2.205 -3.350 -9.755 1.00 1.40 H new ATOM 0 HD2 PHE A 18 2.959 -4.113 -5.590 1.00 1.40 H new ATOM 0 HE1 PHE A 18 4.603 -2.791 -10.085 1.00 1.40 H new ATOM 0 HE2 PHE A 18 5.349 -3.516 -5.909 1.00 1.48 H new ATOM 0 HZ PHE A 18 6.164 -2.814 -8.149 1.00 0.53 H new ATOM 255 N CYS A 19 -1.825 -2.587 -6.762 1.00 0.28 N ATOM 256 CA CYS A 19 -3.141 -2.651 -6.145 1.00 0.26 C ATOM 257 C CYS A 19 -4.178 -1.995 -7.038 1.00 0.26 C ATOM 258 O CYS A 19 -3.907 -1.016 -7.730 1.00 0.28 O ATOM 259 CB CYS A 19 -3.159 -1.965 -4.780 1.00 0.29 C ATOM 260 SG CYS A 19 -2.427 -2.854 -3.391 1.00 0.30 S ATOM 0 H CYS A 19 -1.189 -1.922 -6.322 1.00 0.28 H new ATOM 0 HA CYS A 19 -3.380 -3.706 -6.009 1.00 0.26 H new ATOM 0 HB2 CYS A 19 -2.644 -1.010 -4.877 1.00 0.29 H new ATOM 0 HB3 CYS A 19 -4.196 -1.744 -4.529 1.00 0.29 H new ATOM 265 N SER A 20 -5.391 -2.529 -6.973 1.00 0.26 N ATOM 266 CA SER A 20 -6.566 -1.940 -7.577 1.00 0.25 C ATOM 267 C SER A 20 -6.858 -0.607 -6.881 1.00 0.24 C ATOM 268 O SER A 20 -6.412 -0.390 -5.752 1.00 0.28 O ATOM 269 CB SER A 20 -7.740 -2.921 -7.399 1.00 0.36 C ATOM 270 OG SER A 20 -7.265 -4.209 -7.037 1.00 1.59 O ATOM 0 H SER A 20 -5.583 -3.404 -6.486 1.00 0.26 H new ATOM 0 HA SER A 20 -6.415 -1.753 -8.640 1.00 0.25 H new ATOM 0 HB2 SER A 20 -8.419 -2.549 -6.631 1.00 0.36 H new ATOM 0 HB3 SER A 20 -8.311 -2.985 -8.325 1.00 0.36 H new ATOM 0 HG SER A 20 -8.024 -4.819 -6.926 1.00 1.59 H new ATOM 276 N PRO A 21 -7.653 0.275 -7.501 1.00 0.26 N ATOM 277 CA PRO A 21 -8.015 1.550 -6.910 1.00 0.30 C ATOM 278 C PRO A 21 -8.656 1.451 -5.519 1.00 0.36 C ATOM 279 O PRO A 21 -8.613 2.447 -4.803 1.00 0.35 O ATOM 280 CB PRO A 21 -8.911 2.256 -7.929 1.00 0.40 C ATOM 281 CG PRO A 21 -9.361 1.151 -8.883 1.00 0.41 C ATOM 282 CD PRO A 21 -8.200 0.161 -8.843 1.00 0.29 C ATOM 0 HA PRO A 21 -7.112 2.127 -6.710 1.00 0.30 H new ATOM 0 HB2 PRO A 21 -9.763 2.732 -7.444 1.00 0.40 H new ATOM 0 HB3 PRO A 21 -8.368 3.039 -8.458 1.00 0.40 H new ATOM 0 HG2 PRO A 21 -10.293 0.691 -8.555 1.00 0.41 H new ATOM 0 HG3 PRO A 21 -9.530 1.533 -9.890 1.00 0.41 H new ATOM 0 HD2 PRO A 21 -8.540 -0.855 -9.045 1.00 0.29 H new ATOM 0 HD3 PRO A 21 -7.450 0.402 -9.596 1.00 0.29 H new ATOM 290 N GLU A 22 -9.229 0.304 -5.120 1.00 0.49 N ATOM 291 CA GLU A 22 -9.855 0.199 -3.795 1.00 0.62 C ATOM 292 C GLU A 22 -8.803 -0.128 -2.755 1.00 0.60 C ATOM 293 O GLU A 22 -8.829 0.392 -1.639 1.00 0.72 O ATOM 294 CB GLU A 22 -10.979 -0.849 -3.737 1.00 0.71 C ATOM 295 CG GLU A 22 -12.334 -0.147 -3.569 1.00 0.94 C ATOM 296 CD GLU A 22 -12.693 0.632 -4.844 1.00 2.01 C ATOM 297 OE1 GLU A 22 -12.205 0.230 -5.926 1.00 3.50 O ATOM 298 OE2 GLU A 22 -13.448 1.620 -4.712 1.00 3.11 O ATOM 0 H GLU A 22 -9.271 -0.546 -5.683 1.00 0.49 H new ATOM 0 HA GLU A 22 -10.311 1.167 -3.587 1.00 0.62 H new ATOM 0 HB2 GLU A 22 -10.979 -1.447 -4.648 1.00 0.71 H new ATOM 0 HB3 GLU A 22 -10.808 -1.534 -2.906 1.00 0.71 H new ATOM 0 HG2 GLU A 22 -13.109 -0.883 -3.354 1.00 0.94 H new ATOM 0 HG3 GLU A 22 -12.296 0.533 -2.718 1.00 0.94 H new ATOM 305 N ASP A 23 -7.852 -0.973 -3.145 1.00 0.49 N ATOM 306 CA ASP A 23 -6.767 -1.327 -2.265 1.00 0.54 C ATOM 307 C ASP A 23 -5.839 -0.129 -2.147 1.00 0.48 C ATOM 308 O ASP A 23 -5.357 0.134 -1.057 1.00 0.46 O ATOM 309 CB ASP A 23 -6.058 -2.590 -2.742 1.00 0.54 C ATOM 310 CG ASP A 23 -6.653 -3.835 -2.101 1.00 0.65 C ATOM 311 OD1 ASP A 23 -7.663 -4.317 -2.659 1.00 1.39 O ATOM 312 OD2 ASP A 23 -6.089 -4.279 -1.079 1.00 1.74 O ATOM 0 H ASP A 23 -7.820 -1.418 -4.062 1.00 0.49 H new ATOM 0 HA ASP A 23 -7.146 -1.568 -1.272 1.00 0.54 H new ATOM 0 HB2 ASP A 23 -6.135 -2.665 -3.827 1.00 0.54 H new ATOM 0 HB3 ASP A 23 -4.997 -2.527 -2.501 1.00 0.54 H new ATOM 317 N LYS A 24 -5.651 0.650 -3.215 1.00 0.43 N ATOM 318 CA LYS A 24 -4.862 1.880 -3.204 1.00 0.32 C ATOM 319 C LYS A 24 -4.991 2.716 -1.914 1.00 0.25 C ATOM 320 O LYS A 24 -4.018 2.769 -1.165 1.00 0.23 O ATOM 321 CB LYS A 24 -5.131 2.668 -4.495 1.00 0.35 C ATOM 322 CG LYS A 24 -4.494 4.069 -4.558 1.00 0.37 C ATOM 323 CD LYS A 24 -5.234 4.920 -5.604 1.00 0.52 C ATOM 324 CE LYS A 24 -5.275 6.416 -5.256 1.00 1.64 C ATOM 325 NZ LYS A 24 -6.224 7.150 -6.123 1.00 2.31 N ATOM 0 H LYS A 24 -6.052 0.437 -4.129 1.00 0.43 H new ATOM 0 HA LYS A 24 -3.809 1.599 -3.189 1.00 0.32 H new ATOM 0 HB2 LYS A 24 -4.767 2.084 -5.340 1.00 0.35 H new ATOM 0 HB3 LYS A 24 -6.209 2.771 -4.620 1.00 0.35 H new ATOM 0 HG2 LYS A 24 -4.546 4.548 -3.580 1.00 0.37 H new ATOM 0 HG3 LYS A 24 -3.439 3.989 -4.818 1.00 0.37 H new ATOM 0 HD2 LYS A 24 -4.750 4.793 -6.573 1.00 0.52 H new ATOM 0 HD3 LYS A 24 -6.254 4.550 -5.706 1.00 0.52 H new ATOM 0 HE2 LYS A 24 -5.564 6.540 -4.212 1.00 1.64 H new ATOM 0 HE3 LYS A 24 -4.278 6.843 -5.363 1.00 1.64 H new ATOM 0 HZ1 LYS A 24 -6.227 8.156 -5.861 1.00 2.31 H new ATOM 0 HZ2 LYS A 24 -5.934 7.052 -7.117 1.00 2.31 H new ATOM 0 HZ3 LYS A 24 -7.180 6.758 -6.001 1.00 2.31 H new ATOM 339 N PRO A 25 -6.107 3.409 -1.618 1.00 0.29 N ATOM 340 CA PRO A 25 -6.214 4.235 -0.424 1.00 0.33 C ATOM 341 C PRO A 25 -5.985 3.386 0.821 1.00 0.33 C ATOM 342 O PRO A 25 -5.259 3.794 1.723 1.00 0.38 O ATOM 343 CB PRO A 25 -7.619 4.843 -0.442 1.00 0.41 C ATOM 344 CG PRO A 25 -8.423 3.886 -1.318 1.00 0.40 C ATOM 345 CD PRO A 25 -7.381 3.362 -2.305 1.00 0.36 C ATOM 0 HA PRO A 25 -5.462 5.024 -0.408 1.00 0.33 H new ATOM 0 HB2 PRO A 25 -8.037 4.912 0.562 1.00 0.41 H new ATOM 0 HB3 PRO A 25 -7.612 5.852 -0.855 1.00 0.41 H new ATOM 0 HG2 PRO A 25 -8.866 3.080 -0.733 1.00 0.40 H new ATOM 0 HG3 PRO A 25 -9.240 4.396 -1.828 1.00 0.40 H new ATOM 0 HD2 PRO A 25 -7.617 2.344 -2.615 1.00 0.36 H new ATOM 0 HD3 PRO A 25 -7.359 3.973 -3.207 1.00 0.36 H new ATOM 353 N GLY A 26 -6.574 2.191 0.854 1.00 0.33 N ATOM 354 CA GLY A 26 -6.361 1.248 1.940 1.00 0.39 C ATOM 355 C GLY A 26 -4.877 0.945 2.175 1.00 0.39 C ATOM 356 O GLY A 26 -4.470 0.676 3.295 1.00 0.43 O ATOM 0 H GLY A 26 -7.209 1.855 0.130 1.00 0.33 H new ATOM 0 HA2 GLY A 26 -6.795 1.650 2.855 1.00 0.39 H new ATOM 0 HA3 GLY A 26 -6.887 0.319 1.718 1.00 0.39 H new ATOM 360 N CYS A 27 -4.082 0.876 1.116 1.00 0.33 N ATOM 361 CA CYS A 27 -2.725 0.357 1.124 1.00 0.28 C ATOM 362 C CYS A 27 -1.797 1.508 1.457 1.00 0.30 C ATOM 363 O CYS A 27 -1.047 1.479 2.423 1.00 0.38 O ATOM 364 CB CYS A 27 -2.450 -0.239 -0.266 1.00 0.26 C ATOM 365 SG CYS A 27 -0.784 -0.824 -0.658 1.00 0.24 S ATOM 0 H CYS A 27 -4.378 1.193 0.193 1.00 0.33 H new ATOM 0 HA CYS A 27 -2.571 -0.427 1.866 1.00 0.28 H new ATOM 0 HB2 CYS A 27 -3.134 -1.076 -0.406 1.00 0.26 H new ATOM 0 HB3 CYS A 27 -2.716 0.516 -1.006 1.00 0.26 H new ATOM 370 N LEU A 28 -1.885 2.540 0.617 1.00 0.27 N ATOM 371 CA LEU A 28 -1.080 3.749 0.660 1.00 0.23 C ATOM 372 C LEU A 28 -1.497 4.600 1.819 1.00 0.23 C ATOM 373 O LEU A 28 -0.649 5.037 2.567 1.00 0.29 O ATOM 374 CB LEU A 28 -1.176 4.520 -0.650 1.00 0.21 C ATOM 375 CG LEU A 28 -1.015 6.055 -0.597 1.00 0.23 C ATOM 376 CD1 LEU A 28 0.216 6.494 -1.390 1.00 0.34 C ATOM 377 CD2 LEU A 28 -2.293 6.678 -1.151 1.00 0.30 C ATOM 0 H LEU A 28 -2.557 2.550 -0.150 1.00 0.27 H new ATOM 0 HA LEU A 28 -0.036 3.466 0.795 1.00 0.23 H new ATOM 0 HB2 LEU A 28 -0.417 4.127 -1.326 1.00 0.21 H new ATOM 0 HB3 LEU A 28 -2.145 4.300 -1.097 1.00 0.21 H new ATOM 0 HG LEU A 28 -0.862 6.389 0.429 1.00 0.23 H new ATOM 0 HD11 LEU A 28 0.313 7.579 -1.341 1.00 0.34 H new ATOM 0 HD12 LEU A 28 1.107 6.031 -0.965 1.00 0.34 H new ATOM 0 HD13 LEU A 28 0.108 6.186 -2.430 1.00 0.34 H new ATOM 0 HD21 LEU A 28 -2.209 7.764 -1.126 1.00 0.30 H new ATOM 0 HD22 LEU A 28 -2.442 6.349 -2.179 1.00 0.30 H new ATOM 0 HD23 LEU A 28 -3.143 6.366 -0.544 1.00 0.30 H new ATOM 389 N GLY A 29 -2.778 4.903 1.939 1.00 0.23 N ATOM 390 CA GLY A 29 -3.252 5.705 3.060 1.00 0.28 C ATOM 391 C GLY A 29 -2.808 5.083 4.385 1.00 0.32 C ATOM 392 O GLY A 29 -2.372 5.794 5.288 1.00 0.40 O ATOM 0 H GLY A 29 -3.503 4.611 1.284 1.00 0.23 H new ATOM 0 HA2 GLY A 29 -2.864 6.720 2.979 1.00 0.28 H new ATOM 0 HA3 GLY A 29 -4.339 5.776 3.031 1.00 0.28 H new ATOM 396 N MET A 30 -2.865 3.749 4.488 1.00 0.32 N ATOM 397 CA MET A 30 -2.309 3.056 5.644 1.00 0.35 C ATOM 398 C MET A 30 -0.784 3.216 5.691 1.00 0.34 C ATOM 399 O MET A 30 -0.262 3.685 6.692 1.00 0.40 O ATOM 400 CB MET A 30 -2.726 1.584 5.651 1.00 0.41 C ATOM 401 CG MET A 30 -4.225 1.390 5.938 1.00 1.14 C ATOM 402 SD MET A 30 -4.850 1.858 7.567 1.00 2.44 S ATOM 403 CE MET A 30 -6.363 0.869 7.621 1.00 2.71 C ATOM 0 H MET A 30 -3.287 3.138 3.789 1.00 0.32 H new ATOM 0 HA MET A 30 -2.715 3.512 6.547 1.00 0.35 H new ATOM 0 HB2 MET A 30 -2.485 1.138 4.686 1.00 0.41 H new ATOM 0 HB3 MET A 30 -2.145 1.050 6.403 1.00 0.41 H new ATOM 0 HG2 MET A 30 -4.783 1.956 5.192 1.00 1.14 H new ATOM 0 HG3 MET A 30 -4.461 0.337 5.781 1.00 1.14 H new ATOM 0 HE1 MET A 30 -6.876 1.040 8.567 1.00 2.71 H new ATOM 0 HE2 MET A 30 -7.016 1.157 6.797 1.00 2.71 H new ATOM 0 HE3 MET A 30 -6.110 -0.188 7.531 1.00 2.71 H new ATOM 413 N VAL A 31 -0.061 2.850 4.630 1.00 0.31 N ATOM 414 CA VAL A 31 1.396 2.979 4.557 1.00 0.34 C ATOM 415 C VAL A 31 1.855 4.383 4.987 1.00 0.33 C ATOM 416 O VAL A 31 2.802 4.520 5.754 1.00 0.38 O ATOM 417 CB VAL A 31 1.896 2.554 3.155 1.00 0.36 C ATOM 418 CG1 VAL A 31 3.212 3.218 2.741 1.00 0.59 C ATOM 419 CG2 VAL A 31 2.047 1.027 3.095 1.00 0.49 C ATOM 0 H VAL A 31 -0.476 2.451 3.788 1.00 0.31 H new ATOM 0 HA VAL A 31 1.859 2.298 5.271 1.00 0.34 H new ATOM 0 HB VAL A 31 1.141 2.894 2.446 1.00 0.36 H new ATOM 0 HG11 VAL A 31 3.498 2.871 1.748 1.00 0.59 H new ATOM 0 HG12 VAL A 31 3.084 4.300 2.724 1.00 0.59 H new ATOM 0 HG13 VAL A 31 3.992 2.956 3.456 1.00 0.59 H new ATOM 0 HG21 VAL A 31 2.399 0.735 2.106 1.00 0.49 H new ATOM 0 HG22 VAL A 31 2.767 0.703 3.847 1.00 0.49 H new ATOM 0 HG23 VAL A 31 1.083 0.558 3.290 1.00 0.49 H new ATOM 429 N TRP A 32 1.184 5.435 4.517 1.00 0.32 N ATOM 430 CA TRP A 32 1.516 6.815 4.834 1.00 0.33 C ATOM 431 C TRP A 32 1.391 7.075 6.333 1.00 0.37 C ATOM 432 O TRP A 32 2.075 7.950 6.861 1.00 0.46 O ATOM 433 CB TRP A 32 0.608 7.761 4.028 1.00 0.35 C ATOM 434 CG TRP A 32 1.107 8.226 2.689 1.00 0.33 C ATOM 435 CD1 TRP A 32 1.997 7.580 1.898 1.00 0.32 C ATOM 436 CD2 TRP A 32 0.571 9.304 1.865 1.00 0.37 C ATOM 437 NE1 TRP A 32 2.139 8.255 0.703 1.00 0.35 N ATOM 438 CE2 TRP A 32 1.257 9.310 0.614 1.00 0.34 C ATOM 439 CE3 TRP A 32 -0.468 10.245 2.029 1.00 0.48 C ATOM 440 CZ2 TRP A 32 0.958 10.226 -0.404 1.00 0.39 C ATOM 441 CZ3 TRP A 32 -0.800 11.149 1.002 1.00 0.49 C ATOM 442 CH2 TRP A 32 -0.079 11.154 -0.206 1.00 0.43 C ATOM 0 H TRP A 32 0.381 5.345 3.895 1.00 0.32 H new ATOM 0 HA TRP A 32 2.553 7.004 4.557 1.00 0.33 H new ATOM 0 HB2 TRP A 32 -0.348 7.261 3.876 1.00 0.35 H new ATOM 0 HB3 TRP A 32 0.413 8.642 4.639 1.00 0.35 H new ATOM 0 HD1 TRP A 32 2.518 6.672 2.163 1.00 0.32 H new ATOM 0 HE1 TRP A 32 2.811 8.005 -0.022 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -1.018 10.272 2.958 1.00 0.48 H new ATOM 0 HZ2 TRP A 32 1.517 10.219 -1.328 1.00 0.39 H new ATOM 0 HZ3 TRP A 32 -1.615 11.844 1.143 1.00 0.49 H new ATOM 0 HH2 TRP A 32 -0.321 11.869 -0.979 1.00 0.43 H new ATOM 453 N ASN A 33 0.518 6.342 7.027 1.00 0.39 N ATOM 454 CA ASN A 33 0.410 6.458 8.468 1.00 0.40 C ATOM 455 C ASN A 33 1.669 5.855 9.121 1.00 0.34 C ATOM 456 O ASN A 33 1.910 4.652 9.000 1.00 0.34 O ATOM 457 CB ASN A 33 -0.871 5.781 8.959 1.00 0.48 C ATOM 458 CG ASN A 33 -0.987 5.904 10.468 1.00 0.48 C ATOM 459 OD1 ASN A 33 -0.163 5.357 11.189 1.00 1.23 O ATOM 460 ND2 ASN A 33 -1.978 6.634 10.968 1.00 1.66 N ATOM 0 H ASN A 33 -0.120 5.665 6.608 1.00 0.39 H new ATOM 0 HA ASN A 33 0.348 7.508 8.754 1.00 0.40 H new ATOM 0 HB2 ASN A 33 -1.738 6.239 8.482 1.00 0.48 H new ATOM 0 HB3 ASN A 33 -0.868 4.729 8.672 1.00 0.48 H new ATOM 0 HD21 ASN A 33 -2.067 6.750 11.977 1.00 1.66 H new ATOM 0 HD22 ASN A 33 -2.650 7.078 10.342 1.00 1.66 H new