USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 GLY N :NH3+ 132:sc= 0.0263 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= 0.116 (180deg=0.0309) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0.139 K(o=0.14,f=-1.6!) USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 15 SER OG : rot 30:sc= 0.267 USER MOD Single : A 17 TYR OH : rot 30:sc= 0 USER MOD Single : A 20 SER OG : rot -160:sc= -0.036 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00329 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.646 6.294 -5.862 1.00 0.00 N ATOM 2 CA GLY A 1 7.692 5.171 -5.622 1.00 0.00 C ATOM 3 C GLY A 1 7.082 5.295 -4.221 1.00 0.00 C ATOM 4 O GLY A 1 7.728 5.746 -3.292 1.00 0.00 O ATOM 0 H1 GLY A 1 9.536 5.917 -6.245 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.231 6.962 -6.543 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.836 6.786 -4.966 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.903 5.185 -6.374 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.209 4.216 -5.720 1.00 0.00 H new ATOM 10 N CYS A 2 5.842 4.898 -4.063 1.00 0.00 N ATOM 11 CA CYS A 2 5.185 4.990 -2.720 1.00 0.00 C ATOM 12 C CYS A 2 5.121 3.611 -2.045 1.00 0.00 C ATOM 13 O CYS A 2 4.329 3.392 -1.148 1.00 0.00 O ATOM 14 CB CYS A 2 3.774 5.516 -3.002 1.00 0.00 C ATOM 15 SG CYS A 2 3.865 7.251 -3.513 1.00 0.00 S ATOM 0 H CYS A 2 5.257 4.515 -4.805 1.00 0.00 H new ATOM 0 HA CYS A 2 5.739 5.640 -2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.302 4.920 -3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.154 5.421 -2.110 1.00 0.00 H new ATOM 20 N LEU A 3 5.951 2.680 -2.458 1.00 0.00 N ATOM 21 CA LEU A 3 5.931 1.326 -1.827 1.00 0.00 C ATOM 22 C LEU A 3 6.632 1.375 -0.465 1.00 0.00 C ATOM 23 O LEU A 3 7.832 1.554 -0.379 1.00 0.00 O ATOM 24 CB LEU A 3 6.688 0.412 -2.796 1.00 0.00 C ATOM 25 CG LEU A 3 6.210 -1.032 -2.618 1.00 0.00 C ATOM 26 CD1 LEU A 3 5.680 -1.567 -3.951 1.00 0.00 C ATOM 27 CD2 LEU A 3 7.379 -1.901 -2.148 1.00 0.00 C ATOM 0 H LEU A 3 6.638 2.802 -3.202 1.00 0.00 H new ATOM 0 HA LEU A 3 4.917 0.967 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.522 0.737 -3.823 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.760 0.477 -2.610 1.00 0.00 H new ATOM 0 HG LEU A 3 5.413 -1.060 -1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.341 -2.595 -3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.847 -0.949 -4.286 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.475 -1.539 -4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.040 -2.929 -2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.176 -1.871 -2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.754 -1.523 -1.197 1.00 0.00 H new ATOM 39 N GLY A 4 5.885 1.224 0.598 1.00 0.00 N ATOM 40 CA GLY A 4 6.492 1.267 1.963 1.00 0.00 C ATOM 41 C GLY A 4 5.629 2.133 2.889 1.00 0.00 C ATOM 42 O GLY A 4 5.636 1.958 4.092 1.00 0.00 O ATOM 0 H GLY A 4 4.877 1.072 0.580 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.574 0.258 2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.503 1.672 1.909 1.00 0.00 H new ATOM 46 N ASP A 5 4.888 3.068 2.337 1.00 0.00 N ATOM 47 CA ASP A 5 4.024 3.949 3.186 1.00 0.00 C ATOM 48 C ASP A 5 2.897 3.130 3.827 1.00 0.00 C ATOM 49 O ASP A 5 2.069 2.558 3.144 1.00 0.00 O ATOM 50 CB ASP A 5 3.449 4.997 2.224 1.00 0.00 C ATOM 51 CG ASP A 5 4.568 5.930 1.755 1.00 0.00 C ATOM 52 OD1 ASP A 5 4.866 6.873 2.471 1.00 0.00 O ATOM 53 OD2 ASP A 5 5.107 5.685 0.688 1.00 0.00 O ATOM 0 H ASP A 5 4.845 3.258 1.336 1.00 0.00 H new ATOM 0 HA ASP A 5 4.583 4.410 4.000 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.988 4.505 1.367 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.667 5.571 2.721 1.00 0.00 H new ATOM 58 N LYS A 6 2.864 3.069 5.135 1.00 0.00 N ATOM 59 CA LYS A 6 1.794 2.284 5.829 1.00 0.00 C ATOM 60 C LYS A 6 0.434 2.978 5.681 1.00 0.00 C ATOM 61 O LYS A 6 0.350 4.188 5.579 1.00 0.00 O ATOM 62 CB LYS A 6 2.215 2.238 7.302 1.00 0.00 C ATOM 63 CG LYS A 6 2.943 0.921 7.593 1.00 0.00 C ATOM 64 CD LYS A 6 4.425 1.061 7.238 1.00 0.00 C ATOM 65 CE LYS A 6 5.081 -0.323 7.214 1.00 0.00 C ATOM 66 NZ LYS A 6 6.349 -0.140 6.452 1.00 0.00 N ATOM 0 H LYS A 6 3.532 3.529 5.754 1.00 0.00 H new ATOM 0 HA LYS A 6 1.686 1.285 5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.866 3.082 7.530 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.338 2.329 7.943 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.835 0.659 8.646 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.496 0.112 7.016 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.533 1.542 6.266 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.925 1.699 7.967 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.277 -0.684 8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.435 -1.057 6.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.698 -1.066 6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.174 0.469 5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.062 0.304 7.065 1.00 0.00 H new ATOM 80 N CYS A 7 -0.631 2.214 5.675 1.00 0.00 N ATOM 81 CA CYS A 7 -1.994 2.815 5.538 1.00 0.00 C ATOM 82 C CYS A 7 -2.422 3.466 6.861 1.00 0.00 C ATOM 83 O CYS A 7 -1.696 3.442 7.838 1.00 0.00 O ATOM 84 CB CYS A 7 -2.917 1.643 5.189 1.00 0.00 C ATOM 85 SG CYS A 7 -2.544 1.059 3.516 1.00 0.00 S ATOM 0 H CYS A 7 -0.615 1.198 5.759 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.025 3.594 4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.782 0.834 5.907 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.959 1.955 5.253 1.00 0.00 H new ATOM 90 N ASP A 8 -3.594 4.051 6.896 1.00 0.00 N ATOM 91 CA ASP A 8 -4.067 4.709 8.153 1.00 0.00 C ATOM 92 C ASP A 8 -5.545 4.393 8.406 1.00 0.00 C ATOM 93 O ASP A 8 -5.900 3.850 9.435 1.00 0.00 O ATOM 94 CB ASP A 8 -3.868 6.210 7.913 1.00 0.00 C ATOM 95 CG ASP A 8 -2.718 6.721 8.785 1.00 0.00 C ATOM 96 OD1 ASP A 8 -1.578 6.577 8.374 1.00 0.00 O ATOM 97 OD2 ASP A 8 -2.998 7.248 9.849 1.00 0.00 O ATOM 0 H ASP A 8 -4.242 4.101 6.110 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.521 4.358 9.029 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.650 6.395 6.861 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.785 6.751 8.148 1.00 0.00 H new ATOM 102 N TYR A 9 -6.409 4.734 7.480 1.00 0.00 N ATOM 103 CA TYR A 9 -7.866 4.458 7.675 1.00 0.00 C ATOM 104 C TYR A 9 -8.582 4.339 6.323 1.00 0.00 C ATOM 105 O TYR A 9 -9.267 3.368 6.064 1.00 0.00 O ATOM 106 CB TYR A 9 -8.396 5.664 8.456 1.00 0.00 C ATOM 107 CG TYR A 9 -9.731 5.319 9.072 1.00 0.00 C ATOM 108 CD1 TYR A 9 -10.909 5.498 8.336 1.00 0.00 C ATOM 109 CD2 TYR A 9 -9.790 4.818 10.377 1.00 0.00 C ATOM 110 CE1 TYR A 9 -12.146 5.175 8.906 1.00 0.00 C ATOM 111 CE2 TYR A 9 -11.026 4.495 10.947 1.00 0.00 C ATOM 112 CZ TYR A 9 -12.204 4.674 10.213 1.00 0.00 C ATOM 113 OH TYR A 9 -13.424 4.355 10.775 1.00 0.00 O ATOM 0 H TYR A 9 -6.168 5.190 6.600 1.00 0.00 H new ATOM 0 HA TYR A 9 -8.036 3.519 8.202 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -7.687 5.947 9.234 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -8.501 6.523 7.793 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.863 5.885 7.329 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -8.881 4.681 10.944 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -13.055 5.312 8.339 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -11.071 4.107 11.954 1.00 0.00 H new ATOM 0 HH TYR A 9 -13.287 4.020 11.686 1.00 0.00 H new ATOM 123 N ASN A 10 -8.437 5.322 5.467 1.00 0.00 N ATOM 124 CA ASN A 10 -9.121 5.270 4.136 1.00 0.00 C ATOM 125 C ASN A 10 -8.196 4.690 3.051 1.00 0.00 C ATOM 126 O ASN A 10 -8.515 4.743 1.878 1.00 0.00 O ATOM 127 CB ASN A 10 -9.482 6.728 3.817 1.00 0.00 C ATOM 128 CG ASN A 10 -8.212 7.529 3.497 1.00 0.00 C ATOM 129 OD1 ASN A 10 -7.477 7.906 4.388 1.00 0.00 O ATOM 130 ND2 ASN A 10 -7.924 7.805 2.253 1.00 0.00 N ATOM 0 H ASN A 10 -7.875 6.157 5.632 1.00 0.00 H new ATOM 0 HA ASN A 10 -9.998 4.623 4.161 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -10.167 6.764 2.970 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -10.000 7.176 4.665 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.083 8.337 2.030 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.541 7.489 1.505 1.00 0.00 H new ATOM 137 N ASN A 11 -7.058 4.142 3.428 1.00 0.00 N ATOM 138 CA ASN A 11 -6.114 3.565 2.418 1.00 0.00 C ATOM 139 C ASN A 11 -5.818 4.602 1.326 1.00 0.00 C ATOM 140 O ASN A 11 -6.205 4.448 0.181 1.00 0.00 O ATOM 141 CB ASN A 11 -6.832 2.337 1.838 1.00 0.00 C ATOM 142 CG ASN A 11 -6.940 1.237 2.905 1.00 0.00 C ATOM 143 OD1 ASN A 11 -6.344 1.329 3.961 1.00 0.00 O ATOM 144 ND2 ASN A 11 -7.681 0.189 2.668 1.00 0.00 N ATOM 0 H ASN A 11 -6.745 4.071 4.396 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.156 3.288 2.857 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.827 2.617 1.491 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.287 1.962 0.972 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.759 -0.549 3.367 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.182 0.108 1.783 1.00 0.00 H new ATOM 151 N GLY A 12 -5.140 5.665 1.683 1.00 0.00 N ATOM 152 CA GLY A 12 -4.818 6.731 0.690 1.00 0.00 C ATOM 153 C GLY A 12 -3.439 6.478 0.080 1.00 0.00 C ATOM 154 O GLY A 12 -2.538 7.284 0.213 1.00 0.00 O ATOM 0 H GLY A 12 -4.794 5.839 2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.574 6.749 -0.095 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.837 7.708 1.173 1.00 0.00 H new ATOM 158 N CYS A 13 -3.272 5.371 -0.599 1.00 0.00 N ATOM 159 CA CYS A 13 -1.950 5.071 -1.232 1.00 0.00 C ATOM 160 C CYS A 13 -1.813 5.860 -2.542 1.00 0.00 C ATOM 161 O CYS A 13 -2.785 6.361 -3.077 1.00 0.00 O ATOM 162 CB CYS A 13 -1.964 3.563 -1.509 1.00 0.00 C ATOM 163 SG CYS A 13 -1.534 2.663 0.002 1.00 0.00 S ATOM 0 H CYS A 13 -3.992 4.663 -0.743 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.112 5.352 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.950 3.257 -1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.256 3.322 -2.302 1.00 0.00 H new ATOM 168 N CYS A 14 -0.614 5.980 -3.058 1.00 0.00 N ATOM 169 CA CYS A 14 -0.412 6.746 -4.332 1.00 0.00 C ATOM 170 C CYS A 14 -1.182 6.093 -5.488 1.00 0.00 C ATOM 171 O CYS A 14 -1.644 4.972 -5.386 1.00 0.00 O ATOM 172 CB CYS A 14 1.095 6.693 -4.597 1.00 0.00 C ATOM 173 SG CYS A 14 1.942 7.870 -3.514 1.00 0.00 S ATOM 0 H CYS A 14 0.234 5.582 -2.654 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.779 7.769 -4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.471 5.685 -4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.300 6.931 -5.641 1.00 0.00 H new ATOM 178 N SER A 15 -1.321 6.791 -6.590 1.00 0.00 N ATOM 179 CA SER A 15 -2.059 6.216 -7.759 1.00 0.00 C ATOM 180 C SER A 15 -1.305 4.997 -8.307 1.00 0.00 C ATOM 181 O SER A 15 -0.118 5.056 -8.571 1.00 0.00 O ATOM 182 CB SER A 15 -2.118 7.339 -8.800 1.00 0.00 C ATOM 183 OG SER A 15 -0.806 7.834 -9.044 1.00 0.00 O ATOM 0 H SER A 15 -0.956 7.733 -6.730 1.00 0.00 H new ATOM 0 HA SER A 15 -3.058 5.875 -7.489 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.555 6.967 -9.727 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.761 8.144 -8.445 1.00 0.00 H new ATOM 0 HG SER A 15 -0.154 7.115 -8.907 1.00 0.00 H new ATOM 189 N GLY A 16 -1.989 3.890 -8.461 1.00 0.00 N ATOM 190 CA GLY A 16 -1.325 2.652 -8.972 1.00 0.00 C ATOM 191 C GLY A 16 -0.848 1.788 -7.793 1.00 0.00 C ATOM 192 O GLY A 16 -0.173 0.794 -7.984 1.00 0.00 O ATOM 0 H GLY A 16 -2.983 3.791 -8.254 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.020 2.085 -9.591 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.478 2.918 -9.605 1.00 0.00 H new ATOM 196 N TYR A 17 -1.192 2.155 -6.577 1.00 0.00 N ATOM 197 CA TYR A 17 -0.760 1.353 -5.392 1.00 0.00 C ATOM 198 C TYR A 17 -1.988 0.854 -4.620 1.00 0.00 C ATOM 199 O TYR A 17 -3.046 1.455 -4.665 1.00 0.00 O ATOM 200 CB TYR A 17 0.062 2.317 -4.530 1.00 0.00 C ATOM 201 CG TYR A 17 1.517 2.240 -4.930 1.00 0.00 C ATOM 202 CD1 TYR A 17 1.960 2.891 -6.088 1.00 0.00 C ATOM 203 CD2 TYR A 17 2.423 1.517 -4.145 1.00 0.00 C ATOM 204 CE1 TYR A 17 3.308 2.817 -6.460 1.00 0.00 C ATOM 205 CE2 TYR A 17 3.769 1.444 -4.517 1.00 0.00 C ATOM 206 CZ TYR A 17 4.213 2.093 -5.675 1.00 0.00 C ATOM 207 OH TYR A 17 5.541 2.019 -6.042 1.00 0.00 O ATOM 0 H TYR A 17 -1.754 2.977 -6.358 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.182 0.474 -5.677 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.306 3.335 -4.654 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.050 2.064 -3.476 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.262 3.450 -6.694 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.082 1.015 -3.251 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.650 3.319 -7.353 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.467 0.886 -3.910 1.00 0.00 H new ATOM 0 HH TYR A 17 5.793 2.834 -6.524 1.00 0.00 H new ATOM 217 N VAL A 18 -1.855 -0.241 -3.914 1.00 0.00 N ATOM 218 CA VAL A 18 -3.014 -0.785 -3.137 1.00 0.00 C ATOM 219 C VAL A 18 -2.594 -1.083 -1.692 1.00 0.00 C ATOM 220 O VAL A 18 -1.467 -1.457 -1.426 1.00 0.00 O ATOM 221 CB VAL A 18 -3.431 -2.074 -3.865 1.00 0.00 C ATOM 222 CG1 VAL A 18 -3.800 -1.750 -5.316 1.00 0.00 C ATOM 223 CG2 VAL A 18 -2.278 -3.088 -3.850 1.00 0.00 C ATOM 0 H VAL A 18 -0.994 -0.783 -3.841 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.839 -0.074 -3.084 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.292 -2.503 -3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.095 -2.665 -5.829 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.629 -1.042 -5.331 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.939 -1.312 -5.821 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.585 -3.996 -4.368 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.410 -2.660 -4.352 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.019 -3.329 -2.819 1.00 0.00 H new ATOM 233 N CYS A 19 -3.498 -0.919 -0.758 1.00 0.00 N ATOM 234 CA CYS A 19 -3.162 -1.190 0.674 1.00 0.00 C ATOM 235 C CYS A 19 -3.247 -2.693 0.961 1.00 0.00 C ATOM 236 O CYS A 19 -4.290 -3.303 0.815 1.00 0.00 O ATOM 237 CB CYS A 19 -4.216 -0.428 1.482 1.00 0.00 C ATOM 238 SG CYS A 19 -3.799 -0.500 3.242 1.00 0.00 S ATOM 0 H CYS A 19 -4.455 -0.609 -0.926 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.150 -0.875 0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.263 0.609 1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.202 -0.861 1.313 1.00 0.00 H new ATOM 243 N SER A 20 -2.155 -3.292 1.369 1.00 0.00 N ATOM 244 CA SER A 20 -2.168 -4.757 1.666 1.00 0.00 C ATOM 245 C SER A 20 -2.543 -5.000 3.133 1.00 0.00 C ATOM 246 O SER A 20 -2.341 -4.153 3.983 1.00 0.00 O ATOM 247 CB SER A 20 -0.742 -5.234 1.392 1.00 0.00 C ATOM 248 OG SER A 20 -0.752 -6.141 0.297 1.00 0.00 O ATOM 0 H SER A 20 -1.257 -2.830 1.509 1.00 0.00 H new ATOM 0 HA SER A 20 -2.899 -5.291 1.059 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.098 -4.383 1.168 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.332 -5.720 2.278 1.00 0.00 H new ATOM 0 HG SER A 20 0.065 -6.683 0.313 1.00 0.00 H new ATOM 254 N ARG A 21 -3.090 -6.152 3.433 1.00 0.00 N ATOM 255 CA ARG A 21 -3.482 -6.457 4.846 1.00 0.00 C ATOM 256 C ARG A 21 -2.330 -7.139 5.609 1.00 0.00 C ATOM 257 O ARG A 21 -2.381 -7.276 6.817 1.00 0.00 O ATOM 258 CB ARG A 21 -4.693 -7.393 4.734 1.00 0.00 C ATOM 259 CG ARG A 21 -4.248 -8.775 4.238 1.00 0.00 C ATOM 260 CD ARG A 21 -5.306 -9.353 3.291 1.00 0.00 C ATOM 261 NE ARG A 21 -4.672 -9.326 1.943 1.00 0.00 N ATOM 262 CZ ARG A 21 -4.566 -10.427 1.245 1.00 0.00 C ATOM 263 NH1 ARG A 21 -5.253 -10.568 0.142 1.00 0.00 N ATOM 264 NH2 ARG A 21 -3.774 -11.384 1.651 1.00 0.00 N ATOM 0 H ARG A 21 -3.282 -6.895 2.761 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.717 -5.550 5.403 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.181 -7.486 5.704 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.427 -6.971 4.047 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.291 -8.696 3.723 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.100 -9.445 5.085 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.580 -10.368 3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.219 -8.759 3.310 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.320 -8.447 1.564 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.871 -9.820 -0.173 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.171 -11.426 -0.403 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.239 -11.272 2.512 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.691 -12.243 1.107 1.00 0.00 H new ATOM 278 N THR A 22 -1.300 -7.570 4.917 1.00 0.00 N ATOM 279 CA THR A 22 -0.154 -8.246 5.607 1.00 0.00 C ATOM 280 C THR A 22 0.624 -7.235 6.460 1.00 0.00 C ATOM 281 O THR A 22 0.650 -7.332 7.673 1.00 0.00 O ATOM 282 CB THR A 22 0.731 -8.799 4.481 1.00 0.00 C ATOM 283 OG1 THR A 22 -0.082 -9.418 3.492 1.00 0.00 O ATOM 284 CG2 THR A 22 1.706 -9.829 5.054 1.00 0.00 C ATOM 0 H THR A 22 -1.204 -7.483 3.905 1.00 0.00 H new ATOM 0 HA THR A 22 -0.490 -9.036 6.279 1.00 0.00 H new ATOM 0 HB THR A 22 1.290 -7.980 4.029 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.486 -9.768 2.774 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.334 -10.221 4.253 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.334 -9.355 5.809 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.146 -10.646 5.509 1.00 0.00 H new ATOM 292 N TRP A 23 1.250 -6.264 5.838 1.00 0.00 N ATOM 293 CA TRP A 23 2.022 -5.241 6.615 1.00 0.00 C ATOM 294 C TRP A 23 1.274 -3.897 6.624 1.00 0.00 C ATOM 295 O TRP A 23 1.783 -2.908 7.120 1.00 0.00 O ATOM 296 CB TRP A 23 3.372 -5.086 5.895 1.00 0.00 C ATOM 297 CG TRP A 23 3.950 -6.427 5.560 1.00 0.00 C ATOM 298 CD1 TRP A 23 4.484 -6.760 4.362 1.00 0.00 C ATOM 299 CD2 TRP A 23 4.066 -7.611 6.404 1.00 0.00 C ATOM 300 NE1 TRP A 23 4.916 -8.073 4.414 1.00 0.00 N ATOM 301 CE2 TRP A 23 4.681 -8.640 5.652 1.00 0.00 C ATOM 302 CE3 TRP A 23 3.700 -7.890 7.733 1.00 0.00 C ATOM 303 CZ2 TRP A 23 4.924 -9.900 6.199 1.00 0.00 C ATOM 304 CZ3 TRP A 23 3.944 -9.157 8.287 1.00 0.00 C ATOM 305 CH2 TRP A 23 4.554 -10.160 7.522 1.00 0.00 C ATOM 0 H TRP A 23 1.260 -6.135 4.826 1.00 0.00 H new ATOM 0 HA TRP A 23 2.153 -5.550 7.652 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.239 -4.504 4.983 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.066 -4.533 6.528 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.560 -6.107 3.505 1.00 0.00 H new ATOM 0 HE1 TRP A 23 5.354 -8.563 3.634 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.228 -7.125 8.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.395 -10.669 5.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.660 -9.360 9.309 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.738 -11.133 7.954 1.00 0.00 H new ATOM 316 N LYS A 24 0.074 -3.853 6.079 1.00 0.00 N ATOM 317 CA LYS A 24 -0.716 -2.580 6.049 1.00 0.00 C ATOM 318 C LYS A 24 0.096 -1.450 5.403 1.00 0.00 C ATOM 319 O LYS A 24 0.399 -0.455 6.033 1.00 0.00 O ATOM 320 CB LYS A 24 -1.031 -2.262 7.515 1.00 0.00 C ATOM 321 CG LYS A 24 -2.371 -2.894 7.896 1.00 0.00 C ATOM 322 CD LYS A 24 -2.455 -3.035 9.417 1.00 0.00 C ATOM 323 CE LYS A 24 -3.926 -3.090 9.846 1.00 0.00 C ATOM 324 NZ LYS A 24 -4.359 -1.665 9.988 1.00 0.00 N ATOM 0 H LYS A 24 -0.392 -4.653 5.651 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.625 -2.681 5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.240 -2.645 8.160 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.070 -1.183 7.664 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.193 -2.277 7.531 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.472 -3.871 7.423 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.938 -3.939 9.738 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.956 -2.194 9.899 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.531 -3.611 9.104 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.040 -3.630 10.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.357 -1.633 10.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.773 -1.194 10.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.249 -1.176 9.077 1.00 0.00 H new ATOM 338 N TRP A 25 0.444 -1.594 4.147 1.00 0.00 N ATOM 339 CA TRP A 25 1.229 -0.524 3.461 1.00 0.00 C ATOM 340 C TRP A 25 0.882 -0.475 1.962 1.00 0.00 C ATOM 341 O TRP A 25 0.178 -1.326 1.449 1.00 0.00 O ATOM 342 CB TRP A 25 2.705 -0.883 3.713 1.00 0.00 C ATOM 343 CG TRP A 25 3.246 -1.769 2.632 1.00 0.00 C ATOM 344 CD1 TRP A 25 4.139 -1.377 1.698 1.00 0.00 C ATOM 345 CD2 TRP A 25 2.967 -3.176 2.366 1.00 0.00 C ATOM 346 NE1 TRP A 25 4.423 -2.446 0.872 1.00 0.00 N ATOM 347 CE2 TRP A 25 3.728 -3.578 1.242 1.00 0.00 C ATOM 348 CE3 TRP A 25 2.138 -4.132 2.978 1.00 0.00 C ATOM 349 CZ2 TRP A 25 3.670 -4.880 0.745 1.00 0.00 C ATOM 350 CZ3 TRP A 25 2.078 -5.444 2.480 1.00 0.00 C ATOM 351 CH2 TRP A 25 2.842 -5.817 1.366 1.00 0.00 C ATOM 0 H TRP A 25 0.218 -2.404 3.570 1.00 0.00 H new ATOM 0 HA TRP A 25 1.004 0.472 3.842 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.298 0.030 3.768 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.800 -1.383 4.677 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.563 -0.387 1.611 1.00 0.00 H new ATOM 0 HE1 TRP A 25 5.069 -2.404 0.084 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.544 -3.856 3.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 4.261 -5.161 -0.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.438 -6.171 2.959 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.790 -6.828 0.988 1.00 0.00 H new ATOM 362 N CYS A 26 1.362 0.527 1.267 1.00 0.00 N ATOM 363 CA CYS A 26 1.053 0.656 -0.193 1.00 0.00 C ATOM 364 C CYS A 26 1.907 -0.313 -1.015 1.00 0.00 C ATOM 365 O CYS A 26 3.113 -0.373 -0.866 1.00 0.00 O ATOM 366 CB CYS A 26 1.396 2.104 -0.552 1.00 0.00 C ATOM 367 SG CYS A 26 0.361 3.239 0.408 1.00 0.00 S ATOM 0 H CYS A 26 1.956 1.263 1.648 1.00 0.00 H new ATOM 0 HA CYS A 26 0.011 0.417 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.449 2.298 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.241 2.270 -1.618 1.00 0.00 H new ATOM 372 N VAL A 27 1.286 -1.068 -1.885 1.00 0.00 N ATOM 373 CA VAL A 27 2.049 -2.038 -2.730 1.00 0.00 C ATOM 374 C VAL A 27 1.727 -1.804 -4.209 1.00 0.00 C ATOM 375 O VAL A 27 0.796 -1.097 -4.544 1.00 0.00 O ATOM 376 CB VAL A 27 1.574 -3.438 -2.308 1.00 0.00 C ATOM 377 CG1 VAL A 27 2.675 -4.458 -2.605 1.00 0.00 C ATOM 378 CG2 VAL A 27 1.254 -3.468 -0.808 1.00 0.00 C ATOM 0 H VAL A 27 0.279 -1.055 -2.048 1.00 0.00 H new ATOM 0 HA VAL A 27 3.125 -1.924 -2.598 1.00 0.00 H new ATOM 0 HB VAL A 27 0.672 -3.685 -2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.341 -5.452 -2.307 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.896 -4.455 -3.672 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.574 -4.195 -2.048 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.919 -4.467 -0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.148 -3.212 -0.240 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.467 -2.747 -0.589 1.00 0.00 H new ATOM 388 N LEU A 28 2.484 -2.398 -5.097 1.00 0.00 N ATOM 389 CA LEU A 28 2.214 -2.216 -6.556 1.00 0.00 C ATOM 390 C LEU A 28 0.875 -2.867 -6.930 1.00 0.00 C ATOM 391 O LEU A 28 0.527 -3.920 -6.427 1.00 0.00 O ATOM 392 CB LEU A 28 3.374 -2.916 -7.269 1.00 0.00 C ATOM 393 CG LEU A 28 3.257 -2.698 -8.780 1.00 0.00 C ATOM 394 CD1 LEU A 28 3.995 -1.415 -9.170 1.00 0.00 C ATOM 395 CD2 LEU A 28 3.876 -3.889 -9.517 1.00 0.00 C ATOM 0 H LEU A 28 3.277 -3.001 -4.875 1.00 0.00 H new ATOM 0 HA LEU A 28 2.145 -1.165 -6.835 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.325 -2.525 -6.908 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.362 -3.982 -7.044 1.00 0.00 H new ATOM 0 HG LEU A 28 2.206 -2.609 -9.054 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.912 -1.260 -10.246 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.553 -0.568 -8.646 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.046 -1.503 -8.896 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.793 -3.734 -10.593 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.927 -3.980 -9.244 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.349 -4.802 -9.240 1.00 0.00 H new ATOM 407 N ALA A 29 0.126 -2.247 -7.807 1.00 0.00 N ATOM 408 CA ALA A 29 -1.191 -2.824 -8.217 1.00 0.00 C ATOM 409 C ALA A 29 -0.984 -3.937 -9.252 1.00 0.00 C ATOM 410 O ALA A 29 -0.824 -3.679 -10.431 1.00 0.00 O ATOM 411 CB ALA A 29 -1.971 -1.656 -8.825 1.00 0.00 C ATOM 0 H ALA A 29 0.370 -1.365 -8.257 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.724 -3.270 -7.377 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.952 -2.003 -9.150 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.093 -0.872 -8.078 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.424 -1.260 -9.681 1.00 0.00 H new ATOM 417 N GLY A 30 -0.985 -5.171 -8.814 1.00 0.00 N ATOM 418 CA GLY A 30 -0.791 -6.310 -9.760 1.00 0.00 C ATOM 419 C GLY A 30 -1.836 -7.396 -9.474 1.00 0.00 C ATOM 420 O GLY A 30 -2.931 -7.344 -10.000 1.00 0.00 O ATOM 0 H GLY A 30 -1.112 -5.439 -7.838 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.885 -5.962 -10.789 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.213 -6.719 -9.652 1.00 0.00 H new