USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 224 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 LEU N :NH3+ 171:sc= -0.753 (180deg=-1.09) USER MOD Single : A 8 ASN : amide:sc= -0.628 X(o=-0.63,f=-0.34) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.321 USER MOD Single : A 14 ASN : amide:sc= 0.0484 K(o=0.048,f=-2.1) USER MOD Single : A 21 THR OG1 : rot -170:sc= -0.287 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0647 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -14.893 -7.323 -0.612 1.00 0.00 N ATOM 2 CA LEU A 1 -14.315 -6.610 0.562 1.00 0.00 C ATOM 3 C LEU A 1 -12.819 -6.920 0.663 1.00 0.00 C ATOM 4 O LEU A 1 -12.284 -7.097 1.743 1.00 0.00 O ATOM 5 CB LEU A 1 -15.020 -7.076 1.840 1.00 0.00 C ATOM 6 CG LEU A 1 -14.944 -8.604 1.945 1.00 0.00 C ATOM 7 CD1 LEU A 1 -14.696 -9.008 3.400 1.00 0.00 C ATOM 8 CD2 LEU A 1 -16.262 -9.219 1.467 1.00 0.00 C ATOM 0 H1 LEU A 1 -15.929 -7.238 -0.594 1.00 0.00 H new ATOM 0 H2 LEU A 1 -14.526 -6.902 -1.489 1.00 0.00 H new ATOM 0 H3 LEU A 1 -14.627 -8.328 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 1 -14.456 -5.536 0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -14.553 -6.618 2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -16.061 -6.754 1.830 1.00 0.00 H new ATOM 0 HG LEU A 1 -14.126 -8.965 1.322 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -14.642 -10.094 3.472 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -13.756 -8.575 3.743 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -15.512 -8.643 4.023 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -16.205 -10.305 1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -17.080 -8.854 2.088 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -16.440 -8.936 0.429 1.00 0.00 H new ATOM 22 N LEU A 2 -12.140 -6.984 -0.456 1.00 0.00 N ATOM 23 CA LEU A 2 -10.678 -7.281 -0.433 1.00 0.00 C ATOM 24 C LEU A 2 -9.895 -6.008 -0.767 1.00 0.00 C ATOM 25 O LEU A 2 -9.634 -5.714 -1.918 1.00 0.00 O ATOM 26 CB LEU A 2 -10.363 -8.374 -1.469 1.00 0.00 C ATOM 27 CG LEU A 2 -10.047 -9.704 -0.767 1.00 0.00 C ATOM 28 CD1 LEU A 2 -8.812 -9.543 0.129 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.247 -10.143 0.082 1.00 0.00 C ATOM 0 H LEU A 2 -12.538 -6.843 -1.385 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.390 -7.631 0.558 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.212 -8.503 -2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.515 -8.069 -2.082 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.844 -10.463 -1.522 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.595 -10.490 0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.957 -9.247 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.005 -8.778 0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.017 -11.086 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.460 -9.382 0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.118 -10.273 -0.560 1.00 0.00 H new ATOM 41 N ALA A 3 -9.519 -5.255 0.235 1.00 0.00 N ATOM 42 CA ALA A 3 -8.752 -3.998 -0.010 1.00 0.00 C ATOM 43 C ALA A 3 -7.446 -4.038 0.791 1.00 0.00 C ATOM 44 O ALA A 3 -7.071 -3.076 1.434 1.00 0.00 O ATOM 45 CB ALA A 3 -9.591 -2.796 0.429 1.00 0.00 C ATOM 0 H ALA A 3 -9.711 -5.458 1.216 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.523 -3.908 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -9.032 -1.877 0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -10.519 -2.772 -0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.820 -2.881 1.491 1.00 0.00 H new ATOM 51 N CYS A 4 -6.753 -5.148 0.750 1.00 0.00 N ATOM 52 CA CYS A 4 -5.470 -5.270 1.499 1.00 0.00 C ATOM 53 C CYS A 4 -4.871 -6.650 1.219 1.00 0.00 C ATOM 54 O CYS A 4 -5.249 -7.635 1.825 1.00 0.00 O ATOM 55 CB CYS A 4 -5.732 -5.103 3.004 1.00 0.00 C ATOM 56 SG CYS A 4 -4.180 -5.228 3.942 1.00 0.00 S ATOM 0 H CYS A 4 -7.025 -5.979 0.225 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.773 -4.495 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.200 -4.137 3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.431 -5.867 3.344 1.00 0.00 H new ATOM 61 N LEU A 5 -3.946 -6.723 0.299 1.00 0.00 N ATOM 62 CA LEU A 5 -3.321 -8.037 -0.039 1.00 0.00 C ATOM 63 C LEU A 5 -1.817 -7.994 0.246 1.00 0.00 C ATOM 64 O LEU A 5 -1.047 -8.716 -0.361 1.00 0.00 O ATOM 65 CB LEU A 5 -3.547 -8.341 -1.522 1.00 0.00 C ATOM 66 CG LEU A 5 -3.058 -7.161 -2.370 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.406 -7.685 -3.651 1.00 0.00 C ATOM 68 CD2 LEU A 5 -4.245 -6.266 -2.737 1.00 0.00 C ATOM 0 H LEU A 5 -3.595 -5.928 -0.235 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.778 -8.816 0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.014 -9.249 -1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.605 -8.522 -1.709 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.330 -6.586 -1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.059 -6.845 -4.253 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.559 -8.322 -3.394 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.135 -8.262 -4.220 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.896 -5.428 -3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.974 -6.843 -3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.712 -5.889 -1.827 1.00 0.00 H new ATOM 80 N PHE A 6 -1.392 -7.157 1.160 1.00 0.00 N ATOM 81 CA PHE A 6 0.062 -7.072 1.480 1.00 0.00 C ATOM 82 C PHE A 6 0.278 -7.370 2.967 1.00 0.00 C ATOM 83 O PHE A 6 0.706 -8.448 3.336 1.00 0.00 O ATOM 84 CB PHE A 6 0.573 -5.664 1.155 1.00 0.00 C ATOM 85 CG PHE A 6 1.308 -5.679 -0.165 1.00 0.00 C ATOM 86 CD1 PHE A 6 0.615 -5.958 -1.350 1.00 0.00 C ATOM 87 CD2 PHE A 6 2.682 -5.415 -0.204 1.00 0.00 C ATOM 88 CE1 PHE A 6 1.297 -5.973 -2.572 1.00 0.00 C ATOM 89 CE2 PHE A 6 3.364 -5.431 -1.425 1.00 0.00 C ATOM 90 CZ PHE A 6 2.672 -5.710 -2.609 1.00 0.00 C ATOM 0 H PHE A 6 -1.991 -6.530 1.697 1.00 0.00 H new ATOM 0 HA PHE A 6 0.610 -7.802 0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.263 -4.966 1.109 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.236 -5.316 1.947 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.445 -6.161 -1.321 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.216 -5.199 0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.763 -6.187 -3.486 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.424 -5.228 -1.454 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.199 -5.722 -3.552 1.00 0.00 H new ATOM 100 N GLY A 7 -0.007 -6.417 3.821 1.00 0.00 N ATOM 101 CA GLY A 7 0.187 -6.634 5.283 1.00 0.00 C ATOM 102 C GLY A 7 1.550 -6.082 5.713 1.00 0.00 C ATOM 103 O GLY A 7 1.764 -5.775 6.872 1.00 0.00 O ATOM 0 H GLY A 7 -0.366 -5.497 3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.608 -6.141 5.842 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.126 -7.698 5.513 1.00 0.00 H new ATOM 107 N ASN A 8 2.475 -5.954 4.791 1.00 0.00 N ATOM 108 CA ASN A 8 3.825 -5.423 5.144 1.00 0.00 C ATOM 109 C ASN A 8 3.899 -3.938 4.782 1.00 0.00 C ATOM 110 O ASN A 8 2.923 -3.347 4.360 1.00 0.00 O ATOM 111 CB ASN A 8 4.894 -6.193 4.363 1.00 0.00 C ATOM 112 CG ASN A 8 6.166 -6.302 5.207 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.170 -6.938 6.241 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.253 -5.704 4.804 1.00 0.00 N ATOM 0 H ASN A 8 2.350 -6.196 3.808 1.00 0.00 H new ATOM 0 HA ASN A 8 3.997 -5.545 6.213 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.528 -7.188 4.109 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.111 -5.684 3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.107 -5.771 5.358 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.249 -5.170 3.935 1.00 0.00 H new ATOM 121 N GLY A 9 5.048 -3.334 4.945 1.00 0.00 N ATOM 122 CA GLY A 9 5.192 -1.885 4.612 1.00 0.00 C ATOM 123 C GLY A 9 6.062 -1.719 3.361 1.00 0.00 C ATOM 124 O GLY A 9 6.664 -0.683 3.155 1.00 0.00 O ATOM 0 H GLY A 9 5.894 -3.783 5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.210 -1.443 4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.641 -1.353 5.451 1.00 0.00 H new ATOM 128 N ARG A 10 6.127 -2.727 2.525 1.00 0.00 N ATOM 129 CA ARG A 10 6.952 -2.629 1.284 1.00 0.00 C ATOM 130 C ARG A 10 6.041 -2.786 0.065 1.00 0.00 C ATOM 131 O ARG A 10 5.170 -3.634 0.042 1.00 0.00 O ATOM 132 CB ARG A 10 8.003 -3.743 1.280 1.00 0.00 C ATOM 133 CG ARG A 10 8.836 -3.676 2.567 1.00 0.00 C ATOM 134 CD ARG A 10 10.191 -3.025 2.276 1.00 0.00 C ATOM 135 NE ARG A 10 11.259 -3.729 3.052 1.00 0.00 N ATOM 136 CZ ARG A 10 11.732 -4.898 2.666 1.00 0.00 C ATOM 137 NH1 ARG A 10 11.288 -5.499 1.586 1.00 0.00 N ATOM 138 NH2 ARG A 10 12.664 -5.473 3.377 1.00 0.00 N ATOM 0 H ARG A 10 5.642 -3.615 2.651 1.00 0.00 H new ATOM 0 HA ARG A 10 7.451 -1.661 1.250 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.516 -4.715 1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.652 -3.640 0.410 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.303 -3.104 3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.983 -4.679 2.968 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.409 -3.075 1.209 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.165 -1.970 2.547 1.00 0.00 H new ATOM 0 HE ARG A 10 11.629 -3.295 3.898 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.559 -5.062 1.022 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.672 -6.403 1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.017 -5.018 4.219 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.039 -6.377 3.091 1.00 0.00 H new ATOM 152 N CYS A 11 6.227 -1.969 -0.943 1.00 0.00 N ATOM 153 CA CYS A 11 5.358 -2.068 -2.156 1.00 0.00 C ATOM 154 C CYS A 11 6.118 -1.629 -3.405 1.00 0.00 C ATOM 155 O CYS A 11 7.268 -1.237 -3.353 1.00 0.00 O ATOM 156 CB CYS A 11 4.132 -1.159 -2.004 1.00 0.00 C ATOM 157 SG CYS A 11 4.641 0.491 -1.450 1.00 0.00 S ATOM 0 H CYS A 11 6.940 -1.241 -0.978 1.00 0.00 H new ATOM 0 HA CYS A 11 5.050 -3.109 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.605 -1.085 -2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.435 -1.593 -1.287 1.00 0.00 H new ATOM 162 N SER A 12 5.450 -1.676 -4.523 1.00 0.00 N ATOM 163 CA SER A 12 6.071 -1.248 -5.810 1.00 0.00 C ATOM 164 C SER A 12 5.127 -0.280 -6.541 1.00 0.00 C ATOM 165 O SER A 12 5.365 0.083 -7.678 1.00 0.00 O ATOM 166 CB SER A 12 6.323 -2.475 -6.687 1.00 0.00 C ATOM 167 OG SER A 12 6.944 -3.489 -5.909 1.00 0.00 O ATOM 0 H SER A 12 4.485 -1.998 -4.602 1.00 0.00 H new ATOM 0 HA SER A 12 7.017 -0.746 -5.606 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.383 -2.841 -7.099 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.958 -2.208 -7.532 1.00 0.00 H new ATOM 0 HG SER A 12 7.105 -4.278 -6.468 1.00 0.00 H new ATOM 173 N SER A 13 4.057 0.141 -5.901 1.00 0.00 N ATOM 174 CA SER A 13 3.099 1.080 -6.549 1.00 0.00 C ATOM 175 C SER A 13 1.956 1.366 -5.569 1.00 0.00 C ATOM 176 O SER A 13 1.815 0.699 -4.562 1.00 0.00 O ATOM 177 CB SER A 13 2.543 0.443 -7.824 1.00 0.00 C ATOM 178 OG SER A 13 1.368 1.134 -8.229 1.00 0.00 O ATOM 0 H SER A 13 3.811 -0.132 -4.950 1.00 0.00 H new ATOM 0 HA SER A 13 3.603 2.010 -6.810 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.290 0.480 -8.617 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.316 -0.609 -7.648 1.00 0.00 H new ATOM 0 HG SER A 13 1.014 0.726 -9.047 1.00 0.00 H new ATOM 184 N ASN A 14 1.150 2.357 -5.850 1.00 0.00 N ATOM 185 CA ASN A 14 0.021 2.699 -4.934 1.00 0.00 C ATOM 186 C ASN A 14 -0.927 1.502 -4.785 1.00 0.00 C ATOM 187 O ASN A 14 -1.400 1.208 -3.704 1.00 0.00 O ATOM 188 CB ASN A 14 -0.753 3.887 -5.507 1.00 0.00 C ATOM 189 CG ASN A 14 -0.084 5.192 -5.073 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.109 5.230 -4.843 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.806 6.271 -4.950 1.00 0.00 N ATOM 0 H ASN A 14 1.226 2.947 -6.679 1.00 0.00 H new ATOM 0 HA ASN A 14 0.426 2.954 -3.955 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.781 3.825 -6.595 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.786 3.863 -5.160 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.370 7.146 -4.661 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.807 6.240 -5.143 1.00 0.00 H new ATOM 198 N ARG A 15 -1.214 0.819 -5.865 1.00 0.00 N ATOM 199 CA ARG A 15 -2.144 -0.351 -5.792 1.00 0.00 C ATOM 200 C ARG A 15 -1.478 -1.542 -5.090 1.00 0.00 C ATOM 201 O ARG A 15 -2.132 -2.518 -4.770 1.00 0.00 O ATOM 202 CB ARG A 15 -2.562 -0.753 -7.213 1.00 0.00 C ATOM 203 CG ARG A 15 -4.053 -0.466 -7.422 1.00 0.00 C ATOM 204 CD ARG A 15 -4.884 -1.361 -6.500 1.00 0.00 C ATOM 205 NE ARG A 15 -6.112 -1.817 -7.222 1.00 0.00 N ATOM 206 CZ ARG A 15 -6.876 -2.778 -6.740 1.00 0.00 C ATOM 207 NH1 ARG A 15 -6.596 -3.376 -5.605 1.00 0.00 N ATOM 208 NH2 ARG A 15 -7.936 -3.143 -7.408 1.00 0.00 N ATOM 0 H ARG A 15 -0.845 1.021 -6.794 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.021 -0.064 -5.213 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.971 -0.202 -7.944 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.361 -1.812 -7.374 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.264 0.583 -7.214 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.326 -0.646 -8.462 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.295 -2.222 -6.183 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.161 -0.815 -5.598 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.364 -1.375 -8.106 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.770 -3.100 -5.073 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.204 -4.116 -5.255 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.165 -2.686 -8.291 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.536 -3.885 -7.047 1.00 0.00 H new ATOM 222 N ASP A 16 -0.200 -1.471 -4.839 1.00 0.00 N ATOM 223 CA ASP A 16 0.497 -2.596 -4.149 1.00 0.00 C ATOM 224 C ASP A 16 0.321 -2.472 -2.625 1.00 0.00 C ATOM 225 O ASP A 16 0.843 -3.275 -1.874 1.00 0.00 O ATOM 226 CB ASP A 16 1.989 -2.537 -4.492 1.00 0.00 C ATOM 227 CG ASP A 16 2.343 -3.658 -5.474 1.00 0.00 C ATOM 228 OD1 ASP A 16 1.993 -4.793 -5.197 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.957 -3.361 -6.485 1.00 0.00 O ATOM 0 H ASP A 16 0.395 -0.679 -5.083 1.00 0.00 H new ATOM 0 HA ASP A 16 0.071 -3.543 -4.479 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.233 -1.569 -4.929 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.584 -2.636 -3.584 1.00 0.00 H new ATOM 234 N CYS A 17 -0.388 -1.469 -2.161 1.00 0.00 N ATOM 235 CA CYS A 17 -0.570 -1.297 -0.691 1.00 0.00 C ATOM 236 C CYS A 17 -1.980 -1.714 -0.273 1.00 0.00 C ATOM 237 O CYS A 17 -2.764 -2.184 -1.075 1.00 0.00 O ATOM 238 CB CYS A 17 -0.346 0.170 -0.334 1.00 0.00 C ATOM 239 SG CYS A 17 1.390 0.591 -0.611 1.00 0.00 S ATOM 0 H CYS A 17 -0.846 -0.765 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 17 0.148 -1.926 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.988 0.807 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.614 0.348 0.707 1.00 0.00 H new ATOM 244 N CYS A 18 -2.297 -1.555 0.988 1.00 0.00 N ATOM 245 CA CYS A 18 -3.633 -1.943 1.491 1.00 0.00 C ATOM 246 C CYS A 18 -4.561 -0.724 1.499 1.00 0.00 C ATOM 247 O CYS A 18 -4.185 0.357 1.087 1.00 0.00 O ATOM 248 CB CYS A 18 -3.471 -2.468 2.913 1.00 0.00 C ATOM 249 SG CYS A 18 -2.833 -4.162 2.878 1.00 0.00 S ATOM 0 H CYS A 18 -1.671 -1.166 1.694 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.067 -2.709 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.790 -1.826 3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.430 -2.442 3.431 1.00 0.00 H new ATOM 254 N GLU A 19 -5.772 -0.896 1.967 1.00 0.00 N ATOM 255 CA GLU A 19 -6.739 0.238 2.009 1.00 0.00 C ATOM 256 C GLU A 19 -6.219 1.326 2.946 1.00 0.00 C ATOM 257 O GLU A 19 -6.200 2.494 2.611 1.00 0.00 O ATOM 258 CB GLU A 19 -8.085 -0.276 2.525 1.00 0.00 C ATOM 259 CG GLU A 19 -9.223 0.446 1.800 1.00 0.00 C ATOM 260 CD GLU A 19 -10.488 0.395 2.659 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.399 0.725 3.830 1.00 0.00 O ATOM 262 OE2 GLU A 19 -11.525 0.027 2.131 1.00 0.00 O ATOM 0 H GLU A 19 -6.133 -1.781 2.324 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.858 0.654 1.009 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.161 -1.351 2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.161 -0.110 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.945 1.482 1.604 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.408 -0.022 0.833 1.00 0.00 H new ATOM 269 N LEU A 20 -5.801 0.941 4.120 1.00 0.00 N ATOM 270 CA LEU A 20 -5.277 1.935 5.107 1.00 0.00 C ATOM 271 C LEU A 20 -4.080 2.693 4.518 1.00 0.00 C ATOM 272 O LEU A 20 -3.741 3.772 4.966 1.00 0.00 O ATOM 273 CB LEU A 20 -4.841 1.209 6.384 1.00 0.00 C ATOM 274 CG LEU A 20 -3.809 0.123 6.039 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.660 0.166 7.050 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.477 -1.257 6.087 1.00 0.00 C ATOM 0 H LEU A 20 -5.799 -0.026 4.443 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.068 2.648 5.340 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.412 1.921 7.089 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.706 0.760 6.871 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.419 0.304 5.037 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.930 -0.605 6.804 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.181 1.144 7.015 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.050 -0.011 8.052 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.743 -2.025 5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.870 -1.436 7.088 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.293 -1.291 5.365 1.00 0.00 H new ATOM 288 N THR A 21 -3.444 2.138 3.519 1.00 0.00 N ATOM 289 CA THR A 21 -2.275 2.820 2.894 1.00 0.00 C ATOM 290 C THR A 21 -2.488 2.876 1.376 1.00 0.00 C ATOM 291 O THR A 21 -2.163 1.933 0.685 1.00 0.00 O ATOM 292 CB THR A 21 -1.000 2.029 3.200 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.239 0.646 2.977 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.594 2.252 4.657 1.00 0.00 C ATOM 0 H THR A 21 -3.687 1.237 3.108 1.00 0.00 H new ATOM 0 HA THR A 21 -2.178 3.830 3.293 1.00 0.00 H new ATOM 0 HB THR A 21 -0.196 2.369 2.548 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.484 0.124 3.319 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.314 1.688 4.872 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.410 3.313 4.825 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.396 1.914 5.314 1.00 0.00 H new ATOM 302 N PRO A 22 -3.038 3.969 0.886 1.00 0.00 N ATOM 303 CA PRO A 22 -3.318 4.163 -0.567 1.00 0.00 C ATOM 304 C PRO A 22 -2.123 4.803 -1.284 1.00 0.00 C ATOM 305 O PRO A 22 -2.228 5.199 -2.431 1.00 0.00 O ATOM 306 CB PRO A 22 -4.518 5.100 -0.558 1.00 0.00 C ATOM 307 CG PRO A 22 -4.489 5.861 0.760 1.00 0.00 C ATOM 308 CD PRO A 22 -3.468 5.176 1.672 1.00 0.00 C ATOM 0 HA PRO A 22 -3.503 3.229 -1.097 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.473 5.790 -1.401 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.446 4.537 -0.656 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.215 6.903 0.594 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.476 5.861 1.223 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.625 5.831 1.892 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.911 4.894 2.627 1.00 0.00 H new ATOM 316 N VAL A 23 -0.990 4.908 -0.630 1.00 0.00 N ATOM 317 CA VAL A 23 0.199 5.520 -1.291 1.00 0.00 C ATOM 318 C VAL A 23 1.393 4.581 -1.181 1.00 0.00 C ATOM 319 O VAL A 23 1.516 3.815 -0.246 1.00 0.00 O ATOM 320 CB VAL A 23 0.541 6.847 -0.612 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.664 7.548 -1.382 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.694 7.744 -0.596 1.00 0.00 C ATOM 0 H VAL A 23 -0.841 4.596 0.330 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.032 5.694 -2.342 1.00 0.00 H new ATOM 0 HB VAL A 23 0.868 6.653 0.410 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.904 8.493 -0.895 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.549 6.911 -1.395 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.339 7.739 -2.405 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.450 8.690 -0.112 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.020 7.933 -1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.495 7.251 -0.046 1.00 0.00 H new ATOM 332 N CYS A 24 2.273 4.648 -2.138 1.00 0.00 N ATOM 333 CA CYS A 24 3.478 3.784 -2.120 1.00 0.00 C ATOM 334 C CYS A 24 4.675 4.634 -2.544 1.00 0.00 C ATOM 335 O CYS A 24 5.006 4.717 -3.713 1.00 0.00 O ATOM 336 CB CYS A 24 3.268 2.622 -3.094 1.00 0.00 C ATOM 337 SG CYS A 24 4.745 1.570 -3.153 1.00 0.00 S ATOM 0 H CYS A 24 2.206 5.273 -2.941 1.00 0.00 H new ATOM 0 HA CYS A 24 3.657 3.376 -1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.406 2.032 -2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.049 3.009 -4.089 1.00 0.00 H new ATOM 342 N LYS A 25 5.321 5.264 -1.600 1.00 0.00 N ATOM 343 CA LYS A 25 6.501 6.116 -1.945 1.00 0.00 C ATOM 344 C LYS A 25 7.759 5.495 -1.372 1.00 0.00 C ATOM 345 O LYS A 25 7.758 4.919 -0.304 1.00 0.00 O ATOM 346 CB LYS A 25 6.328 7.524 -1.386 1.00 0.00 C ATOM 347 CG LYS A 25 7.496 8.412 -1.832 1.00 0.00 C ATOM 348 CD LYS A 25 6.992 9.839 -2.072 1.00 0.00 C ATOM 349 CE LYS A 25 6.545 10.467 -0.746 1.00 0.00 C ATOM 350 NZ LYS A 25 7.489 11.556 -0.371 1.00 0.00 N ATOM 0 H LYS A 25 5.086 5.227 -0.608 1.00 0.00 H new ATOM 0 HA LYS A 25 6.581 6.178 -3.030 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.385 7.948 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.282 7.489 -0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.276 8.414 -1.071 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.941 8.014 -2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.781 10.442 -2.521 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.160 9.826 -2.777 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.534 10.864 -0.841 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.517 9.709 0.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.187 11.983 0.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.446 11.164 -0.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.494 12.283 -1.115 1.00 0.00 H new ATOM 364 N ARG A 26 8.834 5.621 -2.088 1.00 0.00 N ATOM 365 CA ARG A 26 10.132 5.043 -1.630 1.00 0.00 C ATOM 366 C ARG A 26 9.975 3.530 -1.424 1.00 0.00 C ATOM 367 O ARG A 26 10.657 2.930 -0.614 1.00 0.00 O ATOM 368 CB ARG A 26 10.548 5.700 -0.313 1.00 0.00 C ATOM 369 CG ARG A 26 12.063 5.597 -0.151 1.00 0.00 C ATOM 370 CD ARG A 26 12.524 6.528 0.972 1.00 0.00 C ATOM 371 NE ARG A 26 14.014 6.652 0.936 1.00 0.00 N ATOM 372 CZ ARG A 26 14.641 7.613 1.585 1.00 0.00 C ATOM 373 NH1 ARG A 26 13.986 8.505 2.293 1.00 0.00 N ATOM 374 NH2 ARG A 26 15.942 7.680 1.522 1.00 0.00 N ATOM 0 H ARG A 26 8.875 6.106 -2.985 1.00 0.00 H new ATOM 0 HA ARG A 26 10.898 5.228 -2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.240 6.746 -0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.048 5.212 0.524 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.345 4.569 0.076 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.558 5.864 -1.085 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.064 7.509 0.857 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.204 6.137 1.938 1.00 0.00 H new ATOM 0 HE ARG A 26 14.557 5.978 0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.968 8.464 2.350 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.495 9.239 2.786 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.462 6.994 0.975 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.439 8.419 2.019 1.00 0.00 H new ATOM 388 N GLY A 27 9.072 2.913 -2.150 1.00 0.00 N ATOM 389 CA GLY A 27 8.854 1.443 -2.001 1.00 0.00 C ATOM 390 C GLY A 27 8.322 1.151 -0.597 1.00 0.00 C ATOM 391 O GLY A 27 8.600 0.115 -0.022 1.00 0.00 O ATOM 0 H GLY A 27 8.476 3.368 -2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.146 1.091 -2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.788 0.906 -2.167 1.00 0.00 H new ATOM 395 N SER A 28 7.559 2.059 -0.045 1.00 0.00 N ATOM 396 CA SER A 28 7.006 1.858 1.318 1.00 0.00 C ATOM 397 C SER A 28 5.571 2.376 1.354 1.00 0.00 C ATOM 398 O SER A 28 5.290 3.498 0.969 1.00 0.00 O ATOM 399 CB SER A 28 7.853 2.624 2.333 1.00 0.00 C ATOM 400 OG SER A 28 9.099 1.960 2.502 1.00 0.00 O ATOM 0 H SER A 28 7.296 2.939 -0.489 1.00 0.00 H new ATOM 0 HA SER A 28 7.021 0.797 1.568 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.016 3.646 1.990 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.329 2.687 3.287 1.00 0.00 H new ATOM 0 HG SER A 28 9.645 2.450 3.151 1.00 0.00 H new ATOM 406 N CYS A 29 4.665 1.557 1.804 1.00 0.00 N ATOM 407 CA CYS A 29 3.233 1.969 1.868 1.00 0.00 C ATOM 408 C CYS A 29 3.039 3.051 2.930 1.00 0.00 C ATOM 409 O CYS A 29 3.652 3.025 3.980 1.00 0.00 O ATOM 410 CB CYS A 29 2.376 0.756 2.230 1.00 0.00 C ATOM 411 SG CYS A 29 2.365 -0.407 0.847 1.00 0.00 S ATOM 0 H CYS A 29 4.855 0.611 2.134 1.00 0.00 H new ATOM 0 HA CYS A 29 2.935 2.364 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.771 0.272 3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.359 1.072 2.462 1.00 0.00 H new ATOM 416 N VAL A 30 2.176 3.995 2.661 1.00 0.00 N ATOM 417 CA VAL A 30 1.908 5.083 3.641 1.00 0.00 C ATOM 418 C VAL A 30 0.468 5.572 3.468 1.00 0.00 C ATOM 419 O VAL A 30 -0.166 5.323 2.453 1.00 0.00 O ATOM 420 CB VAL A 30 2.879 6.245 3.411 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.302 5.793 3.742 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.816 6.693 1.948 1.00 0.00 C ATOM 0 H VAL A 30 1.641 4.057 1.795 1.00 0.00 H new ATOM 0 HA VAL A 30 2.047 4.702 4.653 1.00 0.00 H new ATOM 0 HB VAL A 30 2.600 7.079 4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.994 6.619 3.579 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.351 5.480 4.785 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.577 4.957 3.099 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.509 7.520 1.790 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.091 5.861 1.300 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.803 7.018 1.710 1.00 0.00 H new ATOM 432 N SER A 31 -0.051 6.265 4.450 1.00 0.00 N ATOM 433 CA SER A 31 -1.449 6.777 4.359 1.00 0.00 C ATOM 434 C SER A 31 -1.434 8.202 3.792 1.00 0.00 C ATOM 435 O SER A 31 -2.075 9.095 4.312 1.00 0.00 O ATOM 436 CB SER A 31 -2.080 6.783 5.753 1.00 0.00 C ATOM 437 OG SER A 31 -1.066 6.997 6.726 1.00 0.00 O ATOM 0 H SER A 31 0.437 6.498 5.314 1.00 0.00 H new ATOM 0 HA SER A 31 -2.033 6.133 3.701 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.835 7.566 5.820 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.586 5.836 5.940 1.00 0.00 H new ATOM 0 HG SER A 31 -1.467 7.003 7.620 1.00 0.00 H new ATOM 443 N SER A 32 -0.702 8.417 2.727 1.00 0.00 N ATOM 444 CA SER A 32 -0.632 9.779 2.113 1.00 0.00 C ATOM 445 C SER A 32 -0.072 10.774 3.132 1.00 0.00 C ATOM 446 O SER A 32 1.126 11.004 3.108 1.00 0.00 O ATOM 447 CB SER A 32 -2.033 10.223 1.682 1.00 0.00 C ATOM 448 OG SER A 32 -1.928 11.393 0.881 1.00 0.00 O ATOM 449 OXT SER A 32 -0.850 11.290 3.917 1.00 0.00 O ATOM 0 H SER A 32 -0.147 7.704 2.254 1.00 0.00 H new ATOM 0 HA SER A 32 0.021 9.747 1.241 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.523 9.427 1.121 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.650 10.422 2.558 1.00 0.00 H new ATOM 0 HG SER A 32 -2.823 11.680 0.602 1.00 0.00 H new TER 455 SER A 32