USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0.229 K(o=0.23,f=-1.8!) USER MOD Single : A 11 ASN : amide:sc= -0.0741 X(o=-0.074,f=-0.074) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 150:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.835 -6.611 6.301 1.00 0.00 N ATOM 2 CA GLY A 1 -8.570 -6.187 5.633 1.00 0.00 C ATOM 3 C GLY A 1 -8.866 -5.762 4.192 1.00 0.00 C ATOM 4 O GLY A 1 -9.499 -6.483 3.443 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.631 -6.899 7.279 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.507 -5.818 6.307 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.249 -7.412 5.783 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.117 -5.360 6.181 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.851 -7.006 5.641 1.00 0.00 H new ATOM 10 N CYS A 2 -8.413 -4.596 3.797 1.00 0.00 N ATOM 11 CA CYS A 2 -8.668 -4.121 2.400 1.00 0.00 C ATOM 12 C CYS A 2 -7.418 -4.325 1.529 1.00 0.00 C ATOM 13 O CYS A 2 -6.895 -3.395 0.941 1.00 0.00 O ATOM 14 CB CYS A 2 -9.018 -2.633 2.534 1.00 0.00 C ATOM 15 SG CYS A 2 -7.610 -1.722 3.219 1.00 0.00 S ATOM 0 H CYS A 2 -7.878 -3.953 4.381 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.473 -4.675 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.286 -2.225 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.888 -2.513 3.180 1.00 0.00 H new ATOM 20 N LEU A 3 -6.942 -5.543 1.441 1.00 0.00 N ATOM 21 CA LEU A 3 -5.730 -5.826 0.612 1.00 0.00 C ATOM 22 C LEU A 3 -6.081 -5.769 -0.881 1.00 0.00 C ATOM 23 O LEU A 3 -6.831 -6.585 -1.383 1.00 0.00 O ATOM 24 CB LEU A 3 -5.298 -7.241 1.011 1.00 0.00 C ATOM 25 CG LEU A 3 -3.993 -7.604 0.295 1.00 0.00 C ATOM 26 CD1 LEU A 3 -2.894 -7.853 1.329 1.00 0.00 C ATOM 27 CD2 LEU A 3 -4.204 -8.870 -0.541 1.00 0.00 C ATOM 0 H LEU A 3 -7.342 -6.356 1.909 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.937 -5.096 0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.160 -7.299 2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.078 -7.957 0.751 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.697 -6.783 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.966 -8.111 0.819 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.743 -6.952 1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.189 -8.674 1.983 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.276 -9.128 -1.051 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.501 -9.691 0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.986 -8.692 -1.279 1.00 0.00 H new ATOM 39 N GLY A 4 -5.543 -4.807 -1.588 1.00 0.00 N ATOM 40 CA GLY A 4 -5.838 -4.687 -3.049 1.00 0.00 C ATOM 41 C GLY A 4 -6.197 -3.237 -3.403 1.00 0.00 C ATOM 42 O GLY A 4 -6.092 -2.833 -4.546 1.00 0.00 O ATOM 0 H GLY A 4 -4.911 -4.098 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.972 -5.006 -3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.662 -5.348 -3.316 1.00 0.00 H new ATOM 46 N ASP A 5 -6.621 -2.451 -2.437 1.00 0.00 N ATOM 47 CA ASP A 5 -6.988 -1.026 -2.724 1.00 0.00 C ATOM 48 C ASP A 5 -5.788 -0.277 -3.315 1.00 0.00 C ATOM 49 O ASP A 5 -4.725 -0.233 -2.728 1.00 0.00 O ATOM 50 CB ASP A 5 -7.379 -0.429 -1.368 1.00 0.00 C ATOM 51 CG ASP A 5 -8.835 -0.782 -1.053 1.00 0.00 C ATOM 52 OD1 ASP A 5 -9.097 -1.941 -0.771 1.00 0.00 O ATOM 53 OD2 ASP A 5 -9.663 0.112 -1.097 1.00 0.00 O ATOM 0 H ASP A 5 -6.728 -2.736 -1.464 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.798 -0.950 -3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.724 -0.814 -0.587 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.252 0.653 -1.385 1.00 0.00 H new ATOM 58 N LYS A 6 -5.952 0.304 -4.477 1.00 0.00 N ATOM 59 CA LYS A 6 -4.819 1.044 -5.117 1.00 0.00 C ATOM 60 C LYS A 6 -4.496 2.324 -4.338 1.00 0.00 C ATOM 61 O LYS A 6 -5.377 3.073 -3.960 1.00 0.00 O ATOM 62 CB LYS A 6 -5.305 1.388 -6.527 1.00 0.00 C ATOM 63 CG LYS A 6 -4.821 0.319 -7.510 1.00 0.00 C ATOM 64 CD LYS A 6 -5.023 0.811 -8.946 1.00 0.00 C ATOM 65 CE LYS A 6 -3.853 1.715 -9.351 1.00 0.00 C ATOM 66 NZ LYS A 6 -4.424 2.675 -10.339 1.00 0.00 N ATOM 0 H LYS A 6 -6.821 0.298 -5.011 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.907 0.447 -5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.393 1.446 -6.544 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.929 2.367 -6.824 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.768 0.100 -7.335 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.370 -0.609 -7.352 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.091 -0.038 -9.626 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.962 1.358 -9.025 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.442 2.237 -8.487 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.041 1.135 -9.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.679 3.326 -10.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.802 2.151 -11.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.190 3.219 -9.892 1.00 0.00 H new ATOM 80 N CYS A 7 -3.232 2.578 -4.107 1.00 0.00 N ATOM 81 CA CYS A 7 -2.827 3.810 -3.365 1.00 0.00 C ATOM 82 C CYS A 7 -1.899 4.662 -4.239 1.00 0.00 C ATOM 83 O CYS A 7 -1.120 4.142 -5.017 1.00 0.00 O ATOM 84 CB CYS A 7 -2.089 3.306 -2.122 1.00 0.00 C ATOM 85 SG CYS A 7 -1.636 4.715 -1.079 1.00 0.00 S ATOM 0 H CYS A 7 -2.460 1.981 -4.403 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.680 4.435 -3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.722 2.616 -1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.196 2.754 -2.415 1.00 0.00 H new ATOM 90 N ASP A 8 -1.978 5.963 -4.119 1.00 0.00 N ATOM 91 CA ASP A 8 -1.103 6.851 -4.948 1.00 0.00 C ATOM 92 C ASP A 8 -0.467 7.952 -4.085 1.00 0.00 C ATOM 93 O ASP A 8 0.715 8.219 -4.188 1.00 0.00 O ATOM 94 CB ASP A 8 -2.025 7.454 -6.023 1.00 0.00 C ATOM 95 CG ASP A 8 -3.259 8.103 -5.379 1.00 0.00 C ATOM 96 OD1 ASP A 8 -4.220 7.392 -5.133 1.00 0.00 O ATOM 97 OD2 ASP A 8 -3.223 9.301 -5.147 1.00 0.00 O ATOM 0 H ASP A 8 -2.610 6.450 -3.483 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.277 6.298 -5.395 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.478 8.197 -6.603 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.339 6.675 -6.718 1.00 0.00 H new ATOM 102 N TYR A 9 -1.240 8.592 -3.239 1.00 0.00 N ATOM 103 CA TYR A 9 -0.685 9.677 -2.372 1.00 0.00 C ATOM 104 C TYR A 9 -1.720 10.079 -1.316 1.00 0.00 C ATOM 105 O TYR A 9 -1.453 10.044 -0.130 1.00 0.00 O ATOM 106 CB TYR A 9 -0.404 10.849 -3.321 1.00 0.00 C ATOM 107 CG TYR A 9 0.947 11.447 -3.002 1.00 0.00 C ATOM 108 CD1 TYR A 9 1.088 12.321 -1.917 1.00 0.00 C ATOM 109 CD2 TYR A 9 2.059 11.127 -3.791 1.00 0.00 C ATOM 110 CE1 TYR A 9 2.339 12.874 -1.621 1.00 0.00 C ATOM 111 CE2 TYR A 9 3.310 11.680 -3.495 1.00 0.00 C ATOM 112 CZ TYR A 9 3.451 12.554 -2.409 1.00 0.00 C ATOM 113 OH TYR A 9 4.684 13.099 -2.117 1.00 0.00 O ATOM 0 H TYR A 9 -2.235 8.408 -3.112 1.00 0.00 H new ATOM 0 HA TYR A 9 0.214 9.364 -1.842 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -0.426 10.506 -4.355 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.181 11.606 -3.220 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.231 12.568 -1.308 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.951 10.453 -4.628 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.447 13.548 -0.784 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.167 11.433 -4.104 1.00 0.00 H new ATOM 0 HH TYR A 9 5.347 12.772 -2.761 1.00 0.00 H new ATOM 123 N ASN A 10 -2.900 10.455 -1.745 1.00 0.00 N ATOM 124 CA ASN A 10 -3.968 10.858 -0.776 1.00 0.00 C ATOM 125 C ASN A 10 -5.023 9.748 -0.642 1.00 0.00 C ATOM 126 O ASN A 10 -6.145 9.996 -0.240 1.00 0.00 O ATOM 127 CB ASN A 10 -4.586 12.131 -1.370 1.00 0.00 C ATOM 128 CG ASN A 10 -5.284 11.808 -2.698 1.00 0.00 C ATOM 129 OD1 ASN A 10 -4.637 11.642 -3.713 1.00 0.00 O ATOM 130 ND2 ASN A 10 -6.586 11.715 -2.734 1.00 0.00 N ATOM 0 H ASN A 10 -3.171 10.500 -2.727 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.571 11.029 0.225 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.302 12.559 -0.668 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.811 12.880 -1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.058 11.503 -3.613 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -7.131 11.854 -1.883 1.00 0.00 H new ATOM 137 N ASN A 11 -4.673 8.526 -0.970 1.00 0.00 N ATOM 138 CA ASN A 11 -5.653 7.405 -0.857 1.00 0.00 C ATOM 139 C ASN A 11 -5.850 7.025 0.617 1.00 0.00 C ATOM 140 O ASN A 11 -6.946 7.097 1.140 1.00 0.00 O ATOM 141 CB ASN A 11 -5.026 6.250 -1.646 1.00 0.00 C ATOM 142 CG ASN A 11 -5.913 5.008 -1.537 1.00 0.00 C ATOM 143 OD1 ASN A 11 -6.947 4.929 -2.170 1.00 0.00 O ATOM 144 ND2 ASN A 11 -5.550 4.027 -0.755 1.00 0.00 N ATOM 0 H ASN A 11 -3.749 8.259 -1.311 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.637 7.668 -1.245 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.908 6.533 -2.692 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.030 6.032 -1.260 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.135 3.195 -0.676 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.682 4.093 -0.223 1.00 0.00 H new ATOM 151 N GLY A 12 -4.796 6.627 1.289 1.00 0.00 N ATOM 152 CA GLY A 12 -4.918 6.248 2.727 1.00 0.00 C ATOM 153 C GLY A 12 -5.347 4.783 2.840 1.00 0.00 C ATOM 154 O GLY A 12 -6.490 4.443 2.598 1.00 0.00 O ATOM 0 H GLY A 12 -3.856 6.549 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.965 6.398 3.235 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.647 6.890 3.222 1.00 0.00 H new ATOM 158 N CYS A 13 -4.439 3.916 3.212 1.00 0.00 N ATOM 159 CA CYS A 13 -4.791 2.467 3.348 1.00 0.00 C ATOM 160 C CYS A 13 -5.480 2.210 4.695 1.00 0.00 C ATOM 161 O CYS A 13 -5.659 3.111 5.495 1.00 0.00 O ATOM 162 CB CYS A 13 -3.456 1.721 3.278 1.00 0.00 C ATOM 163 SG CYS A 13 -2.821 1.777 1.584 1.00 0.00 S ATOM 0 H CYS A 13 -3.469 4.148 3.428 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.481 2.139 2.571 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.738 2.174 3.962 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.589 0.686 3.594 1.00 0.00 H new ATOM 168 N CYS A 14 -5.866 0.984 4.949 1.00 0.00 N ATOM 169 CA CYS A 14 -6.544 0.658 6.243 1.00 0.00 C ATOM 170 C CYS A 14 -5.525 0.629 7.388 1.00 0.00 C ATOM 171 O CYS A 14 -4.331 0.742 7.172 1.00 0.00 O ATOM 172 CB CYS A 14 -7.153 -0.731 6.035 1.00 0.00 C ATOM 173 SG CYS A 14 -8.408 -0.653 4.734 1.00 0.00 S ATOM 0 H CYS A 14 -5.741 0.194 4.316 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.297 1.400 6.508 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.375 -1.443 5.762 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.599 -1.087 6.964 1.00 0.00 H new ATOM 178 N SER A 15 -5.988 0.474 8.604 1.00 0.00 N ATOM 179 CA SER A 15 -5.050 0.433 9.769 1.00 0.00 C ATOM 180 C SER A 15 -4.174 -0.821 9.687 1.00 0.00 C ATOM 181 O SER A 15 -4.667 -1.934 9.684 1.00 0.00 O ATOM 182 CB SER A 15 -5.943 0.394 11.009 1.00 0.00 C ATOM 183 OG SER A 15 -6.479 1.690 11.241 1.00 0.00 O ATOM 0 H SER A 15 -6.975 0.374 8.840 1.00 0.00 H new ATOM 0 HA SER A 15 -4.378 1.291 9.791 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.749 -0.326 10.869 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.369 0.065 11.875 1.00 0.00 H new ATOM 0 HG SER A 15 -7.054 1.669 12.034 1.00 0.00 H new ATOM 189 N GLY A 16 -2.880 -0.644 9.601 1.00 0.00 N ATOM 190 CA GLY A 16 -1.963 -1.818 9.497 1.00 0.00 C ATOM 191 C GLY A 16 -1.551 -2.021 8.032 1.00 0.00 C ATOM 192 O GLY A 16 -0.529 -2.616 7.747 1.00 0.00 O ATOM 0 H GLY A 16 -2.418 0.266 9.598 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.079 -1.658 10.115 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.458 -2.713 9.874 1.00 0.00 H new ATOM 196 N TYR A 17 -2.336 -1.527 7.100 1.00 0.00 N ATOM 197 CA TYR A 17 -1.986 -1.687 5.655 1.00 0.00 C ATOM 198 C TYR A 17 -1.123 -0.509 5.193 1.00 0.00 C ATOM 199 O TYR A 17 -1.263 0.600 5.676 1.00 0.00 O ATOM 200 CB TYR A 17 -3.325 -1.692 4.910 1.00 0.00 C ATOM 201 CG TYR A 17 -3.882 -3.096 4.869 1.00 0.00 C ATOM 202 CD1 TYR A 17 -3.528 -3.959 3.824 1.00 0.00 C ATOM 203 CD2 TYR A 17 -4.755 -3.534 5.872 1.00 0.00 C ATOM 204 CE1 TYR A 17 -4.046 -5.258 3.784 1.00 0.00 C ATOM 205 CE2 TYR A 17 -5.273 -4.833 5.831 1.00 0.00 C ATOM 206 CZ TYR A 17 -4.919 -5.696 4.787 1.00 0.00 C ATOM 207 OH TYR A 17 -5.430 -6.977 4.747 1.00 0.00 O ATOM 0 H TYR A 17 -3.203 -1.021 7.281 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.418 -2.598 5.469 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -4.030 -1.025 5.406 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.189 -1.315 3.896 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.855 -3.622 3.049 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.029 -2.869 6.678 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.772 -5.923 2.979 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.946 -5.170 6.605 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.595 -7.292 5.660 1.00 0.00 H new ATOM 217 N VAL A 18 -0.232 -0.745 4.264 1.00 0.00 N ATOM 218 CA VAL A 18 0.650 0.358 3.767 1.00 0.00 C ATOM 219 C VAL A 18 0.636 0.405 2.234 1.00 0.00 C ATOM 220 O VAL A 18 0.438 -0.599 1.573 1.00 0.00 O ATOM 221 CB VAL A 18 2.058 0.025 4.285 1.00 0.00 C ATOM 222 CG1 VAL A 18 2.078 0.119 5.813 1.00 0.00 C ATOM 223 CG2 VAL A 18 2.455 -1.395 3.857 1.00 0.00 C ATOM 0 H VAL A 18 -0.076 -1.653 3.827 1.00 0.00 H new ATOM 0 HA VAL A 18 0.314 1.334 4.117 1.00 0.00 H new ATOM 0 HB VAL A 18 2.768 0.737 3.864 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.077 -0.117 6.179 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.809 1.130 6.119 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.362 -0.589 6.230 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.454 -1.621 4.229 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.744 -2.111 4.269 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.449 -1.462 2.769 1.00 0.00 H new ATOM 233 N CYS A 19 0.846 1.568 1.666 1.00 0.00 N ATOM 234 CA CYS A 19 0.848 1.692 0.175 1.00 0.00 C ATOM 235 C CYS A 19 2.130 1.079 -0.400 1.00 0.00 C ATOM 236 O CYS A 19 3.194 1.667 -0.337 1.00 0.00 O ATOM 237 CB CYS A 19 0.795 3.198 -0.105 1.00 0.00 C ATOM 238 SG CYS A 19 -0.755 3.880 0.534 1.00 0.00 S ATOM 0 H CYS A 19 1.016 2.437 2.172 1.00 0.00 H new ATOM 0 HA CYS A 19 0.010 1.168 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.644 3.695 0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.870 3.382 -1.177 1.00 0.00 H new ATOM 243 N SER A 20 2.035 -0.103 -0.957 1.00 0.00 N ATOM 244 CA SER A 20 3.245 -0.765 -1.535 1.00 0.00 C ATOM 245 C SER A 20 3.640 -0.090 -2.853 1.00 0.00 C ATOM 246 O SER A 20 2.801 0.227 -3.672 1.00 0.00 O ATOM 247 CB SER A 20 2.831 -2.218 -1.777 1.00 0.00 C ATOM 248 OG SER A 20 3.883 -2.907 -2.442 1.00 0.00 O ATOM 0 H SER A 20 1.171 -0.639 -1.036 1.00 0.00 H new ATOM 0 HA SER A 20 4.107 -0.695 -0.872 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.605 -2.706 -0.829 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.922 -2.253 -2.378 1.00 0.00 H new ATOM 0 HG SER A 20 3.619 -3.838 -2.595 1.00 0.00 H new ATOM 254 N ARG A 21 4.914 0.128 -3.059 1.00 0.00 N ATOM 255 CA ARG A 21 5.374 0.778 -4.324 1.00 0.00 C ATOM 256 C ARG A 21 5.532 -0.270 -5.436 1.00 0.00 C ATOM 257 O ARG A 21 5.420 0.039 -6.607 1.00 0.00 O ATOM 258 CB ARG A 21 6.727 1.407 -3.979 1.00 0.00 C ATOM 259 CG ARG A 21 6.822 2.799 -4.609 1.00 0.00 C ATOM 260 CD ARG A 21 7.618 2.717 -5.915 1.00 0.00 C ATOM 261 NE ARG A 21 9.012 3.087 -5.542 1.00 0.00 N ATOM 262 CZ ARG A 21 9.556 4.169 -6.034 1.00 0.00 C ATOM 263 NH1 ARG A 21 10.397 4.081 -7.031 1.00 0.00 N ATOM 264 NH2 ARG A 21 9.255 5.338 -5.529 1.00 0.00 N ATOM 0 H ARG A 21 5.657 -0.117 -2.404 1.00 0.00 H new ATOM 0 HA ARG A 21 4.662 1.519 -4.689 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.841 1.478 -2.897 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.537 0.775 -4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.823 3.190 -4.804 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.306 3.490 -3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.576 1.714 -6.340 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.216 3.398 -6.665 1.00 0.00 H new ATOM 0 HE ARG A 21 9.542 2.496 -4.902 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.628 3.169 -7.424 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.822 4.925 -7.416 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.597 5.404 -4.753 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.679 6.183 -5.912 1.00 0.00 H new ATOM 278 N THR A 22 5.790 -1.506 -5.076 1.00 0.00 N ATOM 279 CA THR A 22 5.954 -2.579 -6.108 1.00 0.00 C ATOM 280 C THR A 22 4.592 -2.949 -6.712 1.00 0.00 C ATOM 281 O THR A 22 4.455 -3.074 -7.915 1.00 0.00 O ATOM 282 CB THR A 22 6.552 -3.774 -5.353 1.00 0.00 C ATOM 283 OG1 THR A 22 7.691 -3.348 -4.616 1.00 0.00 O ATOM 284 CG2 THR A 22 6.968 -4.862 -6.346 1.00 0.00 C ATOM 0 H THR A 22 5.894 -1.818 -4.110 1.00 0.00 H new ATOM 0 HA THR A 22 6.591 -2.261 -6.934 1.00 0.00 H new ATOM 0 HB THR A 22 5.803 -4.177 -4.671 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.072 -4.111 -4.133 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.392 -5.707 -5.803 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.096 -5.193 -6.910 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.713 -4.462 -7.033 1.00 0.00 H new ATOM 292 N TRP A 23 3.586 -3.127 -5.887 1.00 0.00 N ATOM 293 CA TRP A 23 2.230 -3.493 -6.415 1.00 0.00 C ATOM 294 C TRP A 23 1.308 -2.264 -6.481 1.00 0.00 C ATOM 295 O TRP A 23 0.262 -2.308 -7.099 1.00 0.00 O ATOM 296 CB TRP A 23 1.661 -4.514 -5.427 1.00 0.00 C ATOM 297 CG TRP A 23 2.634 -5.627 -5.190 1.00 0.00 C ATOM 298 CD1 TRP A 23 2.855 -6.215 -3.992 1.00 0.00 C ATOM 299 CD2 TRP A 23 3.507 -6.301 -6.145 1.00 0.00 C ATOM 300 NE1 TRP A 23 3.813 -7.199 -4.148 1.00 0.00 N ATOM 301 CE2 TRP A 23 4.246 -7.292 -5.456 1.00 0.00 C ATOM 302 CE3 TRP A 23 3.730 -6.148 -7.526 1.00 0.00 C ATOM 303 CZ2 TRP A 23 5.173 -8.102 -6.114 1.00 0.00 C ATOM 304 CZ3 TRP A 23 4.662 -6.962 -8.191 1.00 0.00 C ATOM 305 CH2 TRP A 23 5.381 -7.937 -7.487 1.00 0.00 C ATOM 0 H TRP A 23 3.644 -3.035 -4.873 1.00 0.00 H new ATOM 0 HA TRP A 23 2.302 -3.892 -7.427 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.428 -4.022 -4.483 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.726 -4.919 -5.814 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.363 -5.958 -3.065 1.00 0.00 H new ATOM 0 HE1 TRP A 23 4.159 -7.786 -3.389 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.181 -5.400 -8.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.726 -8.851 -5.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.825 -6.836 -9.251 1.00 0.00 H new ATOM 0 HH2 TRP A 23 6.095 -8.561 -8.004 1.00 0.00 H new ATOM 316 N LYS A 24 1.688 -1.174 -5.847 1.00 0.00 N ATOM 317 CA LYS A 24 0.851 0.073 -5.863 1.00 0.00 C ATOM 318 C LYS A 24 -0.524 -0.147 -5.198 1.00 0.00 C ATOM 319 O LYS A 24 -1.497 0.489 -5.561 1.00 0.00 O ATOM 320 CB LYS A 24 0.694 0.450 -7.343 1.00 0.00 C ATOM 321 CG LYS A 24 2.075 0.707 -7.956 1.00 0.00 C ATOM 322 CD LYS A 24 2.103 2.095 -8.605 1.00 0.00 C ATOM 323 CE LYS A 24 2.651 1.985 -10.032 1.00 0.00 C ATOM 324 NZ LYS A 24 3.917 2.772 -10.027 1.00 0.00 N ATOM 0 H LYS A 24 2.554 -1.096 -5.313 1.00 0.00 H new ATOM 0 HA LYS A 24 1.328 0.869 -5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.189 -0.352 -7.882 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.071 1.339 -7.438 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.843 0.640 -7.186 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.301 -0.057 -8.700 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.099 2.520 -8.622 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.725 2.770 -8.017 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.835 0.946 -10.304 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.942 2.384 -10.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.348 2.741 -10.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.711 3.759 -9.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.576 2.365 -9.333 1.00 0.00 H new ATOM 338 N TRP A 25 -0.609 -1.011 -4.210 1.00 0.00 N ATOM 339 CA TRP A 25 -1.919 -1.227 -3.512 1.00 0.00 C ATOM 340 C TRP A 25 -1.681 -1.428 -2.003 1.00 0.00 C ATOM 341 O TRP A 25 -0.580 -1.719 -1.576 1.00 0.00 O ATOM 342 CB TRP A 25 -2.582 -2.445 -4.210 1.00 0.00 C ATOM 343 CG TRP A 25 -2.306 -3.752 -3.513 1.00 0.00 C ATOM 344 CD1 TRP A 25 -2.575 -4.029 -2.217 1.00 0.00 C ATOM 345 CD2 TRP A 25 -1.759 -4.981 -4.078 1.00 0.00 C ATOM 346 NE1 TRP A 25 -2.188 -5.326 -1.942 1.00 0.00 N ATOM 347 CE2 TRP A 25 -1.686 -5.957 -3.057 1.00 0.00 C ATOM 348 CE3 TRP A 25 -1.312 -5.334 -5.361 1.00 0.00 C ATOM 349 CZ2 TRP A 25 -1.187 -7.236 -3.299 1.00 0.00 C ATOM 350 CZ3 TRP A 25 -0.811 -6.622 -5.610 1.00 0.00 C ATOM 351 CH2 TRP A 25 -0.748 -7.570 -4.581 1.00 0.00 C ATOM 0 H TRP A 25 0.167 -1.572 -3.859 1.00 0.00 H new ATOM 0 HA TRP A 25 -2.588 -0.369 -3.584 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -3.659 -2.286 -4.257 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -2.224 -2.506 -5.238 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -3.021 -3.345 -1.510 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -2.265 -5.763 -1.024 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.354 -4.610 -6.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.141 -7.962 -2.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.472 -6.883 -6.602 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -0.360 -8.558 -4.779 1.00 0.00 H new ATOM 362 N CYS A 26 -2.702 -1.247 -1.195 1.00 0.00 N ATOM 363 CA CYS A 26 -2.537 -1.399 0.290 1.00 0.00 C ATOM 364 C CYS A 26 -2.226 -2.852 0.675 1.00 0.00 C ATOM 365 O CYS A 26 -3.086 -3.713 0.639 1.00 0.00 O ATOM 366 CB CYS A 26 -3.876 -0.971 0.893 1.00 0.00 C ATOM 367 SG CYS A 26 -4.195 0.767 0.501 1.00 0.00 S ATOM 0 H CYS A 26 -3.644 -1.000 -1.500 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.705 -0.798 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.679 -1.595 0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.861 -1.113 1.974 1.00 0.00 H new ATOM 372 N VAL A 27 -1.004 -3.121 1.061 1.00 0.00 N ATOM 373 CA VAL A 27 -0.622 -4.513 1.470 1.00 0.00 C ATOM 374 C VAL A 27 -0.195 -4.514 2.945 1.00 0.00 C ATOM 375 O VAL A 27 -0.065 -3.472 3.559 1.00 0.00 O ATOM 376 CB VAL A 27 0.567 -4.923 0.576 1.00 0.00 C ATOM 377 CG1 VAL A 27 0.536 -6.436 0.352 1.00 0.00 C ATOM 378 CG2 VAL A 27 0.494 -4.221 -0.785 1.00 0.00 C ATOM 0 H VAL A 27 -0.250 -2.436 1.112 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.455 -5.207 1.356 1.00 0.00 H new ATOM 0 HB VAL A 27 1.490 -4.631 1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.375 -6.728 -0.279 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.609 -6.947 1.312 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.399 -6.712 -0.136 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.343 -4.526 -1.398 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.433 -4.496 -1.287 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.521 -3.141 -0.639 1.00 0.00 H new ATOM 388 N LEU A 28 0.030 -5.672 3.518 1.00 0.00 N ATOM 389 CA LEU A 28 0.456 -5.727 4.953 1.00 0.00 C ATOM 390 C LEU A 28 1.911 -5.265 5.090 1.00 0.00 C ATOM 391 O LEU A 28 2.783 -5.708 4.366 1.00 0.00 O ATOM 392 CB LEU A 28 0.318 -7.199 5.364 1.00 0.00 C ATOM 393 CG LEU A 28 -0.315 -7.300 6.759 1.00 0.00 C ATOM 394 CD1 LEU A 28 0.575 -6.593 7.786 1.00 0.00 C ATOM 395 CD2 LEU A 28 -1.701 -6.644 6.747 1.00 0.00 C ATOM 0 H LEU A 28 -0.062 -6.577 3.057 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.148 -5.075 5.584 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.296 -7.731 4.638 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.297 -7.678 5.365 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.413 -8.351 7.030 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.121 -6.668 8.774 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.558 -7.064 7.802 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.681 -5.543 7.514 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.147 -6.718 7.739 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.604 -5.594 6.470 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.338 -7.153 6.024 1.00 0.00 H new ATOM 407 N ALA A 29 2.176 -4.374 6.015 1.00 0.00 N ATOM 408 CA ALA A 29 3.575 -3.875 6.205 1.00 0.00 C ATOM 409 C ALA A 29 4.480 -4.999 6.723 1.00 0.00 C ATOM 410 O ALA A 29 4.206 -5.613 7.738 1.00 0.00 O ATOM 411 CB ALA A 29 3.467 -2.752 7.241 1.00 0.00 C ATOM 0 H ALA A 29 1.484 -3.971 6.647 1.00 0.00 H new ATOM 0 HA ALA A 29 4.012 -3.524 5.270 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.457 -2.337 7.432 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.812 -1.968 6.861 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.056 -3.151 8.168 1.00 0.00 H new ATOM 417 N GLY A 30 5.556 -5.271 6.027 1.00 0.00 N ATOM 418 CA GLY A 30 6.487 -6.354 6.465 1.00 0.00 C ATOM 419 C GLY A 30 7.921 -6.018 6.028 1.00 0.00 C ATOM 420 O GLY A 30 8.124 -5.229 5.123 1.00 0.00 O ATOM 0 H GLY A 30 5.830 -4.787 5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 30 6.444 -6.466 7.548 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.180 -7.307 6.033 1.00 0.00 H new