USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 217 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -0.424 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.476 X(o=-0.48,f=-0.48) USER MOD Single : A 8 HIS : no HE2:sc= -6.19! C(o=-6.2!,f=-7.8!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.288 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0438 K(o=-0.044,f=-2!) USER MOD Single : A 31 ASN : amide:sc= -0.269 K(o=-0.27,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.977 2.119 -12.704 1.00 0.00 N ATOM 2 CA LYS A 1 7.784 3.022 -11.573 1.00 0.00 C ATOM 3 C LYS A 1 6.633 2.568 -10.707 1.00 0.00 C ATOM 4 O LYS A 1 5.688 1.919 -11.164 1.00 0.00 O ATOM 5 CB LYS A 1 7.548 4.465 -12.098 1.00 0.00 C ATOM 6 CG LYS A 1 8.217 5.555 -11.224 1.00 0.00 C ATOM 7 CD LYS A 1 9.419 6.250 -11.870 1.00 0.00 C ATOM 8 CE LYS A 1 9.060 7.714 -12.160 1.00 0.00 C ATOM 9 NZ LYS A 1 10.099 8.593 -11.596 1.00 0.00 N ATOM 0 H1 LYS A 1 8.774 2.453 -13.283 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.182 1.162 -12.353 1.00 0.00 H new ATOM 0 H3 LYS A 1 7.113 2.098 -13.283 1.00 0.00 H new ATOM 0 HA LYS A 1 8.681 3.011 -10.954 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.931 4.540 -13.116 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.476 4.655 -12.146 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.471 6.309 -10.974 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.538 5.102 -10.286 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.283 6.199 -11.207 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.695 5.741 -12.793 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.977 7.874 -13.235 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.089 7.955 -11.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.858 9.586 -11.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.157 8.447 -10.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.017 8.368 -12.030 1.00 0.00 H new ATOM 25 N TYR A 2 6.704 2.895 -9.431 1.00 0.00 N ATOM 26 CA TYR A 2 5.715 2.442 -8.454 1.00 0.00 C ATOM 27 C TYR A 2 5.341 3.551 -7.500 1.00 0.00 C ATOM 28 O TYR A 2 5.921 3.700 -6.418 1.00 0.00 O ATOM 29 CB TYR A 2 6.281 1.257 -7.617 1.00 0.00 C ATOM 30 CG TYR A 2 5.280 0.493 -6.744 1.00 0.00 C ATOM 31 CD1 TYR A 2 4.237 -0.234 -7.325 1.00 0.00 C ATOM 32 CD2 TYR A 2 5.404 0.531 -5.351 1.00 0.00 C ATOM 33 CE1 TYR A 2 3.327 -0.913 -6.518 1.00 0.00 C ATOM 34 CE2 TYR A 2 4.492 -0.148 -4.549 1.00 0.00 C ATOM 35 CZ TYR A 2 3.454 -0.869 -5.134 1.00 0.00 C ATOM 36 OH TYR A 2 2.560 -1.539 -4.347 1.00 0.00 O ATOM 0 H TYR A 2 7.442 3.479 -9.037 1.00 0.00 H new ATOM 0 HA TYR A 2 4.833 2.127 -9.012 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.746 0.548 -8.302 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.071 1.642 -6.972 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.137 -0.269 -8.400 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.210 1.089 -4.897 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.522 -1.474 -6.968 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.589 -0.116 -3.474 1.00 0.00 H new ATOM 0 HH TYR A 2 2.791 -1.407 -3.404 1.00 0.00 H new ATOM 46 N TYR A 3 4.373 4.361 -7.887 1.00 0.00 N ATOM 47 CA TYR A 3 3.920 5.478 -7.061 1.00 0.00 C ATOM 48 C TYR A 3 3.500 4.996 -5.691 1.00 0.00 C ATOM 49 O TYR A 3 2.971 3.894 -5.517 1.00 0.00 O ATOM 50 CB TYR A 3 2.708 6.201 -7.719 1.00 0.00 C ATOM 51 CG TYR A 3 2.976 6.998 -9.003 1.00 0.00 C ATOM 52 CD1 TYR A 3 3.006 6.352 -10.242 1.00 0.00 C ATOM 53 CD2 TYR A 3 3.179 8.379 -8.941 1.00 0.00 C ATOM 54 CE1 TYR A 3 3.276 7.075 -11.401 1.00 0.00 C ATOM 55 CE2 TYR A 3 3.444 9.101 -10.101 1.00 0.00 C ATOM 56 CZ TYR A 3 3.499 8.448 -11.331 1.00 0.00 C ATOM 57 OH TYR A 3 3.765 9.154 -12.469 1.00 0.00 O ATOM 0 H TYR A 3 3.879 4.269 -8.774 1.00 0.00 H new ATOM 0 HA TYR A 3 4.756 6.171 -6.970 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.948 5.452 -7.940 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.281 6.882 -6.983 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.819 5.290 -10.301 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.130 8.888 -7.990 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.313 6.571 -12.355 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.607 10.167 -10.048 1.00 0.00 H new ATOM 0 HH TYR A 3 3.895 10.099 -12.245 1.00 0.00 H new ATOM 67 N GLY A 4 3.743 5.817 -4.685 1.00 0.00 N ATOM 68 CA GLY A 4 3.500 5.435 -3.298 1.00 0.00 C ATOM 69 C GLY A 4 2.071 4.994 -3.079 1.00 0.00 C ATOM 70 O GLY A 4 1.129 5.496 -3.697 1.00 0.00 O ATOM 0 H GLY A 4 4.112 6.761 -4.801 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.176 4.627 -3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.724 6.278 -2.644 1.00 0.00 H new ATOM 74 N ASN A 5 1.897 4.028 -2.195 1.00 0.00 N ATOM 75 CA ASN A 5 0.577 3.567 -1.776 1.00 0.00 C ATOM 76 C ASN A 5 -0.076 2.713 -2.839 1.00 0.00 C ATOM 77 O ASN A 5 -1.246 2.885 -3.189 1.00 0.00 O ATOM 78 CB ASN A 5 -0.315 4.796 -1.428 1.00 0.00 C ATOM 79 CG ASN A 5 0.351 5.934 -0.647 1.00 0.00 C ATOM 80 OD1 ASN A 5 1.003 5.737 0.368 1.00 0.00 O ATOM 81 ND2 ASN A 5 0.228 7.156 -1.090 1.00 0.00 N ATOM 0 H ASN A 5 2.668 3.536 -1.743 1.00 0.00 H new ATOM 0 HA ASN A 5 0.693 2.943 -0.890 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.706 5.206 -2.359 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.170 4.443 -0.851 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.672 7.927 -0.591 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.312 7.340 -1.935 1.00 0.00 H new ATOM 88 N GLY A 6 0.684 1.773 -3.369 1.00 0.00 N ATOM 89 CA GLY A 6 0.171 0.781 -4.306 1.00 0.00 C ATOM 90 C GLY A 6 -0.543 1.385 -5.490 1.00 0.00 C ATOM 91 O GLY A 6 -1.729 1.132 -5.738 1.00 0.00 O ATOM 0 H GLY A 6 1.678 1.672 -3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.999 0.169 -4.664 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.513 0.115 -3.780 1.00 0.00 H new ATOM 95 N VAL A 7 0.159 2.211 -6.241 1.00 0.00 N ATOM 96 CA VAL A 7 -0.346 2.769 -7.495 1.00 0.00 C ATOM 97 C VAL A 7 0.660 2.582 -8.605 1.00 0.00 C ATOM 98 O VAL A 7 1.851 2.893 -8.450 1.00 0.00 O ATOM 99 CB VAL A 7 -0.681 4.300 -7.283 1.00 0.00 C ATOM 100 CG1 VAL A 7 -0.626 5.210 -8.539 1.00 0.00 C ATOM 101 CG2 VAL A 7 -2.067 4.560 -6.646 1.00 0.00 C ATOM 0 H VAL A 7 1.102 2.520 -6.003 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.255 2.243 -7.786 1.00 0.00 H new ATOM 0 HB VAL A 7 0.136 4.569 -6.613 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.876 6.233 -8.258 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.378 5.185 -8.963 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.342 4.852 -9.279 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.220 5.633 -6.534 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.845 4.147 -7.287 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.113 4.083 -5.667 1.00 0.00 H new ATOM 111 N HIS A 8 0.224 2.062 -9.738 1.00 0.00 N ATOM 112 CA HIS A 8 1.089 1.936 -10.909 1.00 0.00 C ATOM 113 C HIS A 8 0.524 2.666 -12.108 1.00 0.00 C ATOM 114 O HIS A 8 -0.474 2.258 -12.707 1.00 0.00 O ATOM 115 CB HIS A 8 1.204 0.435 -11.232 1.00 0.00 C ATOM 116 CG HIS A 8 1.026 -0.483 -10.060 1.00 0.00 C ATOM 117 ND1 HIS A 8 -0.180 -0.778 -9.429 1.00 0.00 N ATOM 118 CD2 HIS A 8 2.086 -1.160 -9.471 1.00 0.00 C ATOM 119 CE1 HIS A 8 0.257 -1.633 -8.485 1.00 0.00 C ATOM 120 NE2 HIS A 8 1.587 -1.915 -8.441 1.00 0.00 N ATOM 0 H HIS A 8 -0.726 1.718 -9.878 1.00 0.00 H new ATOM 0 HA HIS A 8 2.060 2.379 -10.690 1.00 0.00 H new ATOM 0 HB2 HIS A 8 0.459 0.184 -11.987 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.182 0.248 -11.675 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -1.123 -0.443 -9.625 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.122 -1.102 -9.772 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.429 -2.082 -7.782 1.00 0.00 H new ATOM 129 N CYS A 9 1.166 3.758 -12.473 1.00 0.00 N ATOM 130 CA CYS A 9 0.852 4.473 -13.710 1.00 0.00 C ATOM 131 C CYS A 9 1.705 3.933 -14.836 1.00 0.00 C ATOM 132 O CYS A 9 2.821 4.419 -15.079 1.00 0.00 O ATOM 133 CB CYS A 9 1.055 5.982 -13.478 1.00 0.00 C ATOM 134 SG CYS A 9 -0.519 6.802 -13.136 1.00 0.00 S ATOM 0 H CYS A 9 1.918 4.179 -11.928 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.188 4.320 -13.998 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.739 6.137 -12.643 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.519 6.430 -14.357 1.00 0.00 H new ATOM 139 N THR A 10 1.207 2.937 -15.552 1.00 0.00 N ATOM 140 CA THR A 10 2.042 2.220 -16.521 1.00 0.00 C ATOM 141 C THR A 10 1.437 2.178 -17.913 1.00 0.00 C ATOM 142 O THR A 10 1.364 3.219 -18.582 1.00 0.00 O ATOM 143 CB THR A 10 2.397 0.802 -15.926 1.00 0.00 C ATOM 144 OG1 THR A 10 3.028 -0.018 -16.903 1.00 0.00 O ATOM 145 CG2 THR A 10 1.223 -0.044 -15.384 1.00 0.00 C ATOM 0 H THR A 10 0.245 2.606 -15.488 1.00 0.00 H new ATOM 0 HA THR A 10 2.972 2.767 -16.673 1.00 0.00 H new ATOM 0 HB THR A 10 3.036 1.068 -15.084 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.240 -0.891 -16.510 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.603 -0.993 -15.005 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.727 0.496 -14.578 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.510 -0.233 -16.186 1.00 0.00 H new ATOM 153 N LYS A 11 1.030 1.019 -18.385 1.00 0.00 N ATOM 154 CA LYS A 11 0.623 0.804 -19.771 1.00 0.00 C ATOM 155 C LYS A 11 -0.208 1.940 -20.324 1.00 0.00 C ATOM 156 O LYS A 11 0.165 2.623 -21.280 1.00 0.00 O ATOM 157 CB LYS A 11 -0.164 -0.538 -19.868 1.00 0.00 C ATOM 158 CG LYS A 11 -1.088 -0.791 -18.652 1.00 0.00 C ATOM 159 CD LYS A 11 -2.206 -1.812 -18.877 1.00 0.00 C ATOM 160 CE LYS A 11 -1.672 -3.222 -18.589 1.00 0.00 C ATOM 161 NZ LYS A 11 -2.041 -3.616 -17.217 1.00 0.00 N ATOM 0 H LYS A 11 0.969 0.179 -17.810 1.00 0.00 H new ATOM 0 HA LYS A 11 1.527 0.760 -20.378 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.764 -0.535 -20.778 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.544 -1.362 -19.956 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.475 -1.127 -17.816 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.539 0.156 -18.356 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.052 -1.591 -18.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.569 -1.751 -19.903 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.084 -3.932 -19.306 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.589 -3.243 -18.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.680 -4.571 -17.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.628 -2.944 -16.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.077 -3.611 -17.121 1.00 0.00 H new ATOM 175 N SER A 12 -1.350 2.163 -19.695 1.00 0.00 N ATOM 176 CA SER A 12 -2.329 3.135 -20.169 1.00 0.00 C ATOM 177 C SER A 12 -3.568 3.121 -19.306 1.00 0.00 C ATOM 178 O SER A 12 -4.698 3.269 -19.779 1.00 0.00 O ATOM 179 CB SER A 12 -2.686 2.899 -21.662 1.00 0.00 C ATOM 180 OG SER A 12 -3.182 1.581 -21.916 1.00 0.00 O ATOM 0 H SER A 12 -1.627 1.677 -18.842 1.00 0.00 H new ATOM 0 HA SER A 12 -1.876 4.123 -20.092 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.434 3.629 -21.971 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.801 3.072 -22.274 1.00 0.00 H new ATOM 0 HG SER A 12 -3.392 1.488 -22.869 1.00 0.00 H new ATOM 186 N GLY A 13 -3.373 2.952 -18.006 1.00 0.00 N ATOM 187 CA GLY A 13 -4.488 2.802 -17.077 1.00 0.00 C ATOM 188 C GLY A 13 -4.463 3.835 -15.960 1.00 0.00 C ATOM 189 O GLY A 13 -5.468 4.449 -15.597 1.00 0.00 O ATOM 0 H GLY A 13 -2.452 2.915 -17.568 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.426 2.888 -17.625 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.462 1.802 -16.643 1.00 0.00 H new ATOM 193 N CYS A 14 -3.273 4.032 -15.424 1.00 0.00 N ATOM 194 CA CYS A 14 -3.058 4.893 -14.267 1.00 0.00 C ATOM 195 C CYS A 14 -4.094 4.628 -13.202 1.00 0.00 C ATOM 196 O CYS A 14 -5.093 5.353 -13.081 1.00 0.00 O ATOM 197 CB CYS A 14 -3.072 6.358 -14.749 1.00 0.00 C ATOM 198 SG CYS A 14 -1.400 7.003 -14.964 1.00 0.00 S ATOM 0 H CYS A 14 -2.421 3.598 -15.778 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.092 4.682 -13.808 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.613 6.426 -15.693 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.610 6.974 -14.028 1.00 0.00 H new ATOM 203 N SER A 15 -3.884 3.601 -12.399 1.00 0.00 N ATOM 204 CA SER A 15 -4.893 3.170 -11.434 1.00 0.00 C ATOM 205 C SER A 15 -4.269 2.481 -10.243 1.00 0.00 C ATOM 206 O SER A 15 -3.051 2.322 -10.137 1.00 0.00 O ATOM 207 CB SER A 15 -5.953 2.269 -12.118 1.00 0.00 C ATOM 208 OG SER A 15 -5.405 1.040 -12.608 1.00 0.00 O ATOM 0 H SER A 15 -3.027 3.047 -12.392 1.00 0.00 H new ATOM 0 HA SER A 15 -5.397 4.061 -11.058 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.749 2.048 -11.407 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.407 2.814 -12.945 1.00 0.00 H new ATOM 0 HG SER A 15 -6.114 0.510 -13.028 1.00 0.00 H new ATOM 214 N VAL A 16 -5.115 2.065 -9.318 1.00 0.00 N ATOM 215 CA VAL A 16 -4.675 1.492 -8.051 1.00 0.00 C ATOM 216 C VAL A 16 -4.975 0.013 -7.942 1.00 0.00 C ATOM 217 O VAL A 16 -5.909 -0.527 -8.541 1.00 0.00 O ATOM 218 CB VAL A 16 -5.379 2.265 -6.858 1.00 0.00 C ATOM 219 CG1 VAL A 16 -6.616 1.558 -6.232 1.00 0.00 C ATOM 220 CG2 VAL A 16 -4.440 2.587 -5.672 1.00 0.00 C ATOM 0 H VAL A 16 -6.129 2.113 -9.421 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.592 1.604 -8.000 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.696 3.172 -7.374 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.018 2.173 -5.427 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.380 1.416 -6.997 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.318 0.588 -5.833 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.998 3.116 -4.899 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.041 1.659 -5.261 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.618 3.213 -6.018 1.00 0.00 H new ATOM 230 N ASN A 17 -4.167 -0.667 -7.151 1.00 0.00 N ATOM 231 CA ASN A 17 -4.405 -2.055 -6.765 1.00 0.00 C ATOM 232 C ASN A 17 -4.819 -2.098 -5.306 1.00 0.00 C ATOM 233 O ASN A 17 -4.054 -2.437 -4.401 1.00 0.00 O ATOM 234 CB ASN A 17 -3.132 -2.911 -7.022 1.00 0.00 C ATOM 235 CG ASN A 17 -3.261 -4.071 -8.016 1.00 0.00 C ATOM 236 OD1 ASN A 17 -2.862 -5.198 -7.761 1.00 0.00 O ATOM 237 ND2 ASN A 17 -3.817 -3.845 -9.175 1.00 0.00 N ATOM 0 H ASN A 17 -3.316 -0.272 -6.751 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.209 -2.477 -7.369 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.344 -2.247 -7.377 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.800 -3.319 -6.067 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.913 -4.603 -9.851 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.156 -2.911 -9.405 1.00 0.00 H new ATOM 244 N TRP A 18 -6.060 -1.718 -5.068 1.00 0.00 N ATOM 245 CA TRP A 18 -6.607 -1.523 -3.729 1.00 0.00 C ATOM 246 C TRP A 18 -6.342 -2.674 -2.790 1.00 0.00 C ATOM 247 O TRP A 18 -6.411 -2.511 -1.555 1.00 0.00 O ATOM 248 CB TRP A 18 -8.147 -1.304 -3.858 1.00 0.00 C ATOM 249 CG TRP A 18 -8.545 0.168 -4.031 1.00 0.00 C ATOM 250 CD1 TRP A 18 -9.198 0.724 -5.150 1.00 0.00 C ATOM 251 CD2 TRP A 18 -8.256 1.227 -3.195 1.00 0.00 C ATOM 252 NE1 TRP A 18 -9.328 2.121 -5.031 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.733 2.409 -3.813 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.585 1.284 -1.946 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -8.545 3.659 -3.183 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -7.399 2.531 -1.350 1.00 0.00 C ATOM 257 CH2 TRP A 18 -7.853 3.704 -1.970 1.00 0.00 C ATOM 0 H TRP A 18 -6.733 -1.531 -5.811 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.107 -0.657 -3.296 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.517 -1.874 -4.710 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.638 -1.703 -2.970 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.554 0.150 -5.993 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.760 2.770 -5.689 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.227 0.384 -1.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.929 4.564 -3.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.897 2.594 -0.396 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.664 4.659 -1.502 1.00 0.00 H new ATOM 268 N GLY A 19 -6.051 -3.849 -3.309 1.00 0.00 N ATOM 269 CA GLY A 19 -5.718 -5.000 -2.469 1.00 0.00 C ATOM 270 C GLY A 19 -4.315 -4.877 -1.925 1.00 0.00 C ATOM 271 O GLY A 19 -4.067 -4.944 -0.718 1.00 0.00 O ATOM 0 H GLY A 19 -6.036 -4.041 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.428 -5.072 -1.645 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.809 -5.918 -3.049 1.00 0.00 H new ATOM 275 N GLU A 20 -3.366 -4.678 -2.823 1.00 0.00 N ATOM 276 CA GLU A 20 -1.957 -4.582 -2.438 1.00 0.00 C ATOM 277 C GLU A 20 -1.668 -3.383 -1.560 1.00 0.00 C ATOM 278 O GLU A 20 -0.668 -3.336 -0.836 1.00 0.00 O ATOM 279 CB GLU A 20 -1.104 -4.535 -3.738 1.00 0.00 C ATOM 280 CG GLU A 20 -0.969 -5.863 -4.555 1.00 0.00 C ATOM 281 CD GLU A 20 -0.252 -7.047 -3.902 1.00 0.00 C ATOM 282 OE1 GLU A 20 0.695 -6.913 -3.138 1.00 0.00 O ATOM 283 OE2 GLU A 20 -0.766 -8.259 -4.249 1.00 0.00 O ATOM 0 H GLU A 20 -3.539 -4.579 -3.823 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.699 -5.455 -1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.531 -3.777 -4.395 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.102 -4.199 -3.472 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.973 -6.190 -4.826 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.448 -5.630 -5.484 1.00 0.00 H new ATOM 291 N ALA A 21 -2.550 -2.403 -1.596 1.00 0.00 N ATOM 292 CA ALA A 21 -2.401 -1.194 -0.792 1.00 0.00 C ATOM 293 C ALA A 21 -2.868 -1.436 0.625 1.00 0.00 C ATOM 294 O ALA A 21 -2.307 -0.921 1.595 1.00 0.00 O ATOM 295 CB ALA A 21 -3.172 -0.064 -1.495 1.00 0.00 C ATOM 0 H ALA A 21 -3.387 -2.417 -2.178 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.354 -0.903 -0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.079 0.855 -0.916 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.760 0.092 -2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.224 -0.337 -1.576 1.00 0.00 H new ATOM 301 N PHE A 22 -3.913 -2.234 0.756 1.00 0.00 N ATOM 302 CA PHE A 22 -4.399 -2.658 2.066 1.00 0.00 C ATOM 303 C PHE A 22 -3.330 -3.430 2.805 1.00 0.00 C ATOM 304 O PHE A 22 -3.150 -3.298 4.017 1.00 0.00 O ATOM 305 CB PHE A 22 -5.656 -3.568 1.911 1.00 0.00 C ATOM 306 CG PHE A 22 -5.917 -4.576 3.041 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.596 -4.164 4.193 1.00 0.00 C ATOM 308 CD2 PHE A 22 -5.499 -5.904 2.926 1.00 0.00 C ATOM 309 CE1 PHE A 22 -6.853 -5.069 5.218 1.00 0.00 C ATOM 310 CE2 PHE A 22 -5.755 -6.809 3.954 1.00 0.00 C ATOM 311 CZ PHE A 22 -6.432 -6.391 5.099 1.00 0.00 C ATOM 0 H PHE A 22 -4.446 -2.605 -0.030 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.660 -1.763 2.631 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.532 -2.926 1.817 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.564 -4.120 0.976 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.922 -3.139 4.287 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.976 -6.230 2.039 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.378 -4.747 6.105 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.429 -7.835 3.864 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.630 -7.094 5.895 1.00 0.00 H new ATOM 321 N SER A 23 -2.597 -4.242 2.064 1.00 0.00 N ATOM 322 CA SER A 23 -1.469 -4.988 2.615 1.00 0.00 C ATOM 323 C SER A 23 -0.396 -4.052 3.117 1.00 0.00 C ATOM 324 O SER A 23 0.156 -4.220 4.210 1.00 0.00 O ATOM 325 CB SER A 23 -0.911 -5.994 1.576 1.00 0.00 C ATOM 326 OG SER A 23 -1.724 -7.166 1.446 1.00 0.00 O ATOM 0 H SER A 23 -2.761 -4.405 1.071 1.00 0.00 H new ATOM 0 HA SER A 23 -1.825 -5.564 3.469 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.833 -5.502 0.606 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.098 -6.288 1.867 1.00 0.00 H new ATOM 0 HG SER A 23 -1.329 -7.765 0.779 1.00 0.00 H new ATOM 332 N ALA A 24 -0.073 -3.048 2.322 1.00 0.00 N ATOM 333 CA ALA A 24 0.867 -2.011 2.741 1.00 0.00 C ATOM 334 C ALA A 24 0.449 -1.404 4.060 1.00 0.00 C ATOM 335 O ALA A 24 1.264 -1.152 4.951 1.00 0.00 O ATOM 336 CB ALA A 24 0.954 -0.973 1.608 1.00 0.00 C ATOM 0 H ALA A 24 -0.445 -2.924 1.381 1.00 0.00 H new ATOM 0 HA ALA A 24 1.858 -2.431 2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.650 -0.183 1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.306 -1.457 0.697 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.032 -0.542 1.433 1.00 0.00 H new ATOM 342 N GLY A 25 -0.842 -1.170 4.204 1.00 0.00 N ATOM 343 CA GLY A 25 -1.396 -0.558 5.407 1.00 0.00 C ATOM 344 C GLY A 25 -1.523 -1.549 6.538 1.00 0.00 C ATOM 345 O GLY A 25 -1.511 -1.187 7.722 1.00 0.00 O ATOM 0 H GLY A 25 -1.539 -1.397 3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.759 0.269 5.720 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.376 -0.138 5.182 1.00 0.00 H new ATOM 349 N VAL A 26 -1.662 -2.818 6.203 1.00 0.00 N ATOM 350 CA VAL A 26 -1.688 -3.890 7.196 1.00 0.00 C ATOM 351 C VAL A 26 -0.318 -4.102 7.795 1.00 0.00 C ATOM 352 O VAL A 26 -0.160 -4.432 8.973 1.00 0.00 O ATOM 353 CB VAL A 26 -2.225 -5.219 6.530 1.00 0.00 C ATOM 354 CG1 VAL A 26 -1.132 -6.289 6.291 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.368 -5.957 7.279 1.00 0.00 C ATOM 0 H VAL A 26 -1.760 -3.140 5.240 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.360 -3.605 8.005 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.612 -4.813 5.595 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.580 -7.170 5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.366 -5.885 5.630 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.680 -6.566 7.243 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.649 -6.852 6.723 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.027 -6.240 8.275 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.232 -5.298 7.365 1.00 0.00 H new ATOM 365 N HIS A 27 0.700 -3.926 6.971 1.00 0.00 N ATOM 366 CA HIS A 27 2.086 -3.977 7.428 1.00 0.00 C ATOM 367 C HIS A 27 2.377 -2.848 8.390 1.00 0.00 C ATOM 368 O HIS A 27 3.009 -3.024 9.435 1.00 0.00 O ATOM 369 CB HIS A 27 2.962 -3.846 6.172 1.00 0.00 C ATOM 370 CG HIS A 27 3.180 -5.162 5.484 1.00 0.00 C ATOM 371 ND1 HIS A 27 2.255 -6.199 5.395 1.00 0.00 N ATOM 372 CD2 HIS A 27 4.369 -5.486 4.844 1.00 0.00 C ATOM 373 CE1 HIS A 27 2.974 -7.089 4.687 1.00 0.00 C ATOM 374 NE2 HIS A 27 4.239 -6.746 4.321 1.00 0.00 N ATOM 0 H HIS A 27 0.595 -3.745 5.973 1.00 0.00 H new ATOM 0 HA HIS A 27 2.286 -4.908 7.958 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.493 -3.149 5.477 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.926 -3.420 6.448 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.243 -4.856 4.771 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.559 -8.049 4.417 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.919 -7.290 3.791 1.00 0.00 H new ATOM 383 N ARG A 28 1.906 -1.664 8.045 1.00 0.00 N ATOM 384 CA ARG A 28 2.042 -0.485 8.894 1.00 0.00 C ATOM 385 C ARG A 28 1.123 -0.560 10.091 1.00 0.00 C ATOM 386 O ARG A 28 1.395 0.010 11.155 1.00 0.00 O ATOM 387 CB ARG A 28 1.757 0.782 8.040 1.00 0.00 C ATOM 388 CG ARG A 28 0.867 1.850 8.729 1.00 0.00 C ATOM 389 CD ARG A 28 0.711 3.124 7.885 1.00 0.00 C ATOM 390 NE ARG A 28 2.061 3.560 7.450 1.00 0.00 N ATOM 391 CZ ARG A 28 2.517 4.805 7.430 1.00 0.00 C ATOM 392 NH1 ARG A 28 1.827 5.846 7.792 1.00 0.00 N ATOM 393 NH2 ARG A 28 3.724 4.990 7.023 1.00 0.00 N ATOM 0 H ARG A 28 1.417 -1.488 7.168 1.00 0.00 H new ATOM 0 HA ARG A 28 3.059 -0.436 9.284 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.708 1.242 7.771 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.277 0.475 7.111 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.118 1.426 8.924 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.300 2.110 9.695 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.077 2.932 7.020 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.227 3.909 8.467 1.00 0.00 H new ATOM 0 HE ARG A 28 2.701 2.831 7.136 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.867 5.733 8.119 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.246 6.775 7.749 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.291 4.194 6.731 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.113 5.932 6.992 1.00 0.00 H new ATOM 407 N LEU A 29 0.011 -1.253 9.941 1.00 0.00 N ATOM 408 CA LEU A 29 -0.938 -1.438 11.037 1.00 0.00 C ATOM 409 C LEU A 29 -0.393 -2.394 12.071 1.00 0.00 C ATOM 410 O LEU A 29 -0.394 -2.122 13.275 1.00 0.00 O ATOM 411 CB LEU A 29 -2.310 -1.925 10.489 1.00 0.00 C ATOM 412 CG LEU A 29 -3.194 -2.837 11.382 1.00 0.00 C ATOM 413 CD1 LEU A 29 -3.164 -2.441 12.867 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.646 -2.818 10.875 1.00 0.00 C ATOM 0 H LEU A 29 -0.264 -1.702 9.068 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.089 -0.476 11.527 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.897 -1.041 10.238 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.122 -2.459 9.557 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.778 -3.842 11.310 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.802 -3.117 13.437 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.142 -2.506 13.240 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.527 -1.419 12.979 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.260 -3.460 11.506 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.031 -1.799 10.911 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.678 -3.182 9.848 1.00 0.00 H new ATOM 426 N ALA A 30 0.090 -3.534 11.613 1.00 0.00 N ATOM 427 CA ALA A 30 0.554 -4.591 12.507 1.00 0.00 C ATOM 428 C ALA A 30 1.959 -4.353 13.011 1.00 0.00 C ATOM 429 O ALA A 30 2.510 -5.178 13.762 1.00 0.00 O ATOM 430 CB ALA A 30 0.425 -5.924 11.742 1.00 0.00 C ATOM 0 H ALA A 30 0.173 -3.757 10.621 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.060 -4.611 13.408 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.763 -6.742 12.378 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.617 -6.086 11.466 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.038 -5.887 10.841 1.00 0.00 H new ATOM 436 N ASN A 31 2.584 -3.258 12.624 1.00 0.00 N ATOM 437 CA ASN A 31 3.897 -2.892 13.154 1.00 0.00 C ATOM 438 C ASN A 31 3.875 -2.851 14.663 1.00 0.00 C ATOM 439 O ASN A 31 4.685 -3.482 15.347 1.00 0.00 O ATOM 440 CB ASN A 31 4.334 -1.516 12.572 1.00 0.00 C ATOM 441 CG ASN A 31 5.461 -0.777 13.302 1.00 0.00 C ATOM 442 OD1 ASN A 31 6.254 -1.353 14.032 1.00 0.00 O ATOM 443 ND2 ASN A 31 5.577 0.513 13.137 1.00 0.00 N ATOM 0 H ASN A 31 2.208 -2.600 11.942 1.00 0.00 H new ATOM 0 HA ASN A 31 4.621 -3.649 12.852 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.643 -1.669 11.538 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.460 -0.865 12.550 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.320 1.023 13.614 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.924 1.010 12.531 1.00 0.00 H new