USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 Set 1.1: A 8 CYS SG : rot -94:sc= -2.51 USER MOD Set 1.2: A 10 CYS SG : rot -108:sc= 2.07 USER MOD Set 1.3: A 12 SER OG : rot 92:sc= 1.28 USER MOD Set 1.4: A 19 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 5 ASN : amide:sc= -1.16 K(o=-1.6,f=0.078) USER MOD Set 2.2: A 17 LYS NZ :NH3+ -154:sc= -0.424 (180deg=0) 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -149:sc= -0.294 (180deg=-0.699) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.834 K(o=-0.83,f=-3.3!) USER MOD Single : A 20 HIS : no HD1:sc= -2.41 K(o=-2.4,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.714 -3.677 4.155 1.00 0.00 N ATOM 2 CA LYS A 1 10.136 -4.260 2.854 1.00 0.00 C ATOM 3 C LYS A 1 8.959 -4.369 1.890 1.00 0.00 C ATOM 4 O LYS A 1 8.739 -5.414 1.276 1.00 0.00 O ATOM 5 CB LYS A 1 10.739 -5.642 3.115 1.00 0.00 C ATOM 6 CG LYS A 1 12.010 -5.908 2.326 1.00 0.00 C ATOM 7 CD LYS A 1 12.041 -7.323 1.774 1.00 0.00 C ATOM 8 CE LYS A 1 13.436 -7.922 1.860 1.00 0.00 C ATOM 9 NZ LYS A 1 14.190 -7.759 0.587 1.00 0.00 N ATOM 0 H1 LYS A 1 10.535 -3.615 4.790 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.324 -2.725 3.999 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.987 -4.282 4.587 1.00 0.00 H new ATOM 0 HA LYS A 1 10.877 -3.608 2.391 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.954 -5.741 4.179 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.001 -6.404 2.867 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.085 -5.195 1.505 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.877 -5.748 2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.341 -7.947 2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.709 -7.317 0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.986 -7.445 2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.362 -8.982 2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 15.136 -8.180 0.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.678 -8.235 -0.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.284 -6.747 0.366 1.00 0.00 H new ATOM 25 N VAL A 2 8.204 -3.283 1.763 1.00 0.00 N ATOM 26 CA VAL A 2 7.046 -3.254 0.876 1.00 0.00 C ATOM 27 C VAL A 2 7.137 -2.095 -0.109 1.00 0.00 C ATOM 28 O VAL A 2 7.767 -1.076 0.174 1.00 0.00 O ATOM 29 CB VAL A 2 5.733 -3.124 1.672 1.00 0.00 C ATOM 30 CG1 VAL A 2 5.698 -1.808 2.437 1.00 0.00 C ATOM 31 CG2 VAL A 2 4.531 -3.239 0.744 1.00 0.00 C ATOM 0 H VAL A 2 8.373 -2.410 2.263 1.00 0.00 H new ATOM 0 HA VAL A 2 7.044 -4.197 0.330 1.00 0.00 H new ATOM 0 HB VAL A 2 5.687 -3.939 2.394 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.763 -1.735 2.993 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.537 -1.769 3.132 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.769 -0.977 1.735 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.613 -3.145 1.324 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.571 -2.446 -0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.547 -4.208 0.246 1.00 0.00 H new ATOM 41 N GLY A 3 6.485 -2.246 -1.257 1.00 0.00 N ATOM 42 CA GLY A 3 6.492 -1.190 -2.248 1.00 0.00 C ATOM 43 C GLY A 3 5.838 0.066 -1.715 1.00 0.00 C ATOM 44 O GLY A 3 4.617 0.200 -1.754 1.00 0.00 O ATOM 0 H GLY A 3 5.954 -3.078 -1.517 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.518 -0.971 -2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.967 -1.524 -3.143 1.00 0.00 H new ATOM 48 N ARG A 4 6.650 0.975 -1.192 1.00 0.00 N ATOM 49 CA ARG A 4 6.149 2.218 -0.621 1.00 0.00 C ATOM 50 C ARG A 4 5.144 2.913 -1.537 1.00 0.00 C ATOM 51 O ARG A 4 4.269 3.642 -1.069 1.00 0.00 O ATOM 52 CB ARG A 4 7.301 3.162 -0.319 1.00 0.00 C ATOM 53 CG ARG A 4 7.016 4.077 0.854 1.00 0.00 C ATOM 54 CD ARG A 4 8.296 4.643 1.441 1.00 0.00 C ATOM 55 NE ARG A 4 8.620 4.041 2.731 1.00 0.00 N ATOM 56 CZ ARG A 4 9.554 4.511 3.556 1.00 0.00 C ATOM 57 NH1 ARG A 4 10.254 5.592 3.231 1.00 0.00 N ATOM 58 NH2 ARG A 4 9.787 3.901 4.709 1.00 0.00 N ATOM 0 H ARG A 4 7.664 0.874 -1.151 1.00 0.00 H new ATOM 0 HA ARG A 4 5.632 1.958 0.303 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.198 2.579 -0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.512 3.765 -1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.370 4.894 0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.474 3.527 1.623 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.119 4.475 0.746 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.194 5.722 1.560 1.00 0.00 H new ATOM 0 HE ARG A 4 8.100 3.211 3.017 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.077 6.067 2.346 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.968 5.947 3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.251 3.072 4.965 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.502 4.261 5.341 1.00 0.00 H new ATOM 72 N ASN A 5 5.276 2.696 -2.839 1.00 0.00 N ATOM 73 CA ASN A 5 4.378 3.319 -3.805 1.00 0.00 C ATOM 74 C ASN A 5 3.133 2.464 -4.050 1.00 0.00 C ATOM 75 O ASN A 5 2.266 2.831 -4.844 1.00 0.00 O ATOM 76 CB ASN A 5 5.109 3.565 -5.125 1.00 0.00 C ATOM 77 CG ASN A 5 4.378 4.553 -6.014 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.766 4.173 -7.012 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.440 5.829 -5.653 1.00 0.00 N ATOM 0 H ASN A 5 5.992 2.097 -3.250 1.00 0.00 H new ATOM 0 HA ASN A 5 4.054 4.272 -3.387 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.112 3.939 -4.918 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.225 2.620 -5.655 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.968 6.540 -6.211 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.959 6.098 -4.817 1.00 0.00 H new ATOM 86 N ASP A 6 3.051 1.326 -3.369 1.00 0.00 N ATOM 87 CA ASP A 6 1.919 0.419 -3.512 1.00 0.00 C ATOM 88 C ASP A 6 0.946 0.586 -2.345 1.00 0.00 C ATOM 89 O ASP A 6 1.360 0.855 -1.218 1.00 0.00 O ATOM 90 CB ASP A 6 2.417 -1.029 -3.581 1.00 0.00 C ATOM 91 CG ASP A 6 1.290 -2.046 -3.551 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.827 -2.387 -2.441 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.869 -2.500 -4.635 1.00 0.00 O ATOM 0 H ASP A 6 3.760 1.009 -2.708 1.00 0.00 H new ATOM 0 HA ASP A 6 1.393 0.660 -4.436 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.997 -1.165 -4.494 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.090 -1.216 -2.744 1.00 0.00 H new ATOM 98 N PRO A 7 -0.365 0.421 -2.599 1.00 0.00 N ATOM 99 CA PRO A 7 -1.398 0.547 -1.570 1.00 0.00 C ATOM 100 C PRO A 7 -0.992 -0.120 -0.259 1.00 0.00 C ATOM 101 O PRO A 7 -0.745 -1.326 -0.216 1.00 0.00 O ATOM 102 CB PRO A 7 -2.618 -0.164 -2.183 1.00 0.00 C ATOM 103 CG PRO A 7 -2.163 -0.705 -3.505 1.00 0.00 C ATOM 104 CD PRO A 7 -0.957 0.097 -3.899 1.00 0.00 C ATOM 0 HA PRO A 7 -1.588 1.589 -1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.969 -0.966 -1.534 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.449 0.529 -2.311 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.917 -1.764 -3.427 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.951 -0.615 -4.253 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.274 -0.476 -4.526 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.228 0.993 -4.458 1.00 0.00 H new ATOM 112 N CYS A 8 -0.919 0.680 0.805 1.00 0.00 N ATOM 113 CA CYS A 8 -0.535 0.185 2.129 1.00 0.00 C ATOM 114 C CYS A 8 -1.140 -1.191 2.413 1.00 0.00 C ATOM 115 O CYS A 8 -2.323 -1.421 2.160 1.00 0.00 O ATOM 116 CB CYS A 8 -0.980 1.179 3.205 1.00 0.00 C ATOM 117 SG CYS A 8 -0.246 0.888 4.832 1.00 0.00 S ATOM 0 H CYS A 8 -1.122 1.679 0.776 1.00 0.00 H new ATOM 0 HA CYS A 8 0.550 0.085 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.726 2.188 2.879 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.065 1.137 3.296 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.049 0.156 5.546 1.00 0.00 H new ATOM 123 N PRO A 9 -0.333 -2.130 2.940 1.00 0.00 N ATOM 124 CA PRO A 9 -0.798 -3.487 3.251 1.00 0.00 C ATOM 125 C PRO A 9 -1.936 -3.495 4.268 1.00 0.00 C ATOM 126 O PRO A 9 -2.690 -4.465 4.360 1.00 0.00 O ATOM 127 CB PRO A 9 0.443 -4.178 3.831 1.00 0.00 C ATOM 128 CG PRO A 9 1.354 -3.070 4.235 1.00 0.00 C ATOM 129 CD PRO A 9 1.090 -1.950 3.272 1.00 0.00 C ATOM 0 HA PRO A 9 -1.201 -3.984 2.369 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.182 -4.804 4.684 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.914 -4.826 3.092 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.158 -2.758 5.261 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.396 -3.386 4.191 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.279 -0.976 3.723 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.723 -2.020 2.388 1.00 0.00 H new ATOM 137 N CYS A 10 -2.057 -2.413 5.031 1.00 0.00 N ATOM 138 CA CYS A 10 -3.106 -2.303 6.040 1.00 0.00 C ATOM 139 C CYS A 10 -4.487 -2.516 5.421 1.00 0.00 C ATOM 140 O CYS A 10 -5.415 -2.966 6.093 1.00 0.00 O ATOM 141 CB CYS A 10 -3.045 -0.936 6.729 1.00 0.00 C ATOM 142 SG CYS A 10 -3.459 0.458 5.654 1.00 0.00 S ATOM 0 H CYS A 10 -1.443 -1.601 4.970 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.939 -3.082 6.784 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.728 -0.940 7.579 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.041 -0.787 7.127 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.381 1.134 5.386 1.00 0.00 H new ATOM 148 N GLY A 11 -4.613 -2.192 4.137 1.00 0.00 N ATOM 149 CA GLY A 11 -5.880 -2.358 3.450 1.00 0.00 C ATOM 150 C GLY A 11 -6.792 -1.157 3.613 1.00 0.00 C ATOM 151 O GLY A 11 -8.015 -1.296 3.635 1.00 0.00 O ATOM 0 H GLY A 11 -3.859 -1.817 3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.695 -2.528 2.389 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.383 -3.246 3.832 1.00 0.00 H new ATOM 155 N SER A 12 -6.196 0.024 3.731 1.00 0.00 N ATOM 156 CA SER A 12 -6.960 1.254 3.893 1.00 0.00 C ATOM 157 C SER A 12 -7.281 1.878 2.539 1.00 0.00 C ATOM 158 O SER A 12 -8.394 2.353 2.311 1.00 0.00 O ATOM 159 CB SER A 12 -6.186 2.251 4.757 1.00 0.00 C ATOM 160 OG SER A 12 -6.039 1.772 6.081 1.00 0.00 O ATOM 0 H SER A 12 -5.185 0.155 3.717 1.00 0.00 H new ATOM 0 HA SER A 12 -7.898 1.006 4.390 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.203 2.429 4.320 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.708 3.208 4.769 1.00 0.00 H new ATOM 0 HG SER A 12 -5.197 1.276 6.158 1.00 0.00 H new ATOM 166 N GLY A 13 -6.299 1.873 1.644 1.00 0.00 N ATOM 167 CA GLY A 13 -6.495 2.442 0.323 1.00 0.00 C ATOM 168 C GLY A 13 -5.379 3.389 -0.071 1.00 0.00 C ATOM 169 O GLY A 13 -5.106 3.579 -1.256 1.00 0.00 O ATOM 0 H GLY A 13 -5.370 1.485 1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.561 1.638 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.446 2.975 0.297 1.00 0.00 H new ATOM 173 N LYS A 14 -4.732 3.986 0.924 1.00 0.00 N ATOM 174 CA LYS A 14 -3.638 4.920 0.676 1.00 0.00 C ATOM 175 C LYS A 14 -2.298 4.192 0.660 1.00 0.00 C ATOM 176 O LYS A 14 -2.002 3.400 1.553 1.00 0.00 O ATOM 177 CB LYS A 14 -3.615 6.016 1.746 1.00 0.00 C ATOM 178 CG LYS A 14 -4.998 6.461 2.199 1.00 0.00 C ATOM 179 CD LYS A 14 -5.023 7.944 2.539 1.00 0.00 C ATOM 180 CE LYS A 14 -5.706 8.755 1.449 1.00 0.00 C ATOM 181 NZ LYS A 14 -5.193 10.152 1.393 1.00 0.00 N ATOM 0 H LYS A 14 -4.946 3.840 1.911 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.802 5.377 -0.300 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.058 5.655 2.611 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.075 6.879 1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.724 6.255 1.412 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.300 5.881 3.071 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.544 8.093 3.485 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.003 8.304 2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.549 8.272 0.485 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.781 8.770 1.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.683 10.672 0.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.365 10.622 2.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.172 10.139 1.198 1.00 0.00 H new ATOM 195 N LYS A 15 -1.491 4.465 -0.362 1.00 0.00 N ATOM 196 CA LYS A 15 -0.183 3.832 -0.491 1.00 0.00 C ATOM 197 C LYS A 15 0.626 3.971 0.795 1.00 0.00 C ATOM 198 O LYS A 15 0.317 4.797 1.653 1.00 0.00 O ATOM 199 CB LYS A 15 0.594 4.421 -1.672 1.00 0.00 C ATOM 200 CG LYS A 15 0.947 5.896 -1.515 1.00 0.00 C ATOM 201 CD LYS A 15 -0.187 6.815 -1.954 1.00 0.00 C ATOM 202 CE LYS A 15 -0.735 6.437 -3.322 1.00 0.00 C ATOM 203 NZ LYS A 15 0.353 6.166 -4.301 1.00 0.00 N ATOM 0 H LYS A 15 -1.720 5.119 -1.111 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.348 2.771 -0.678 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.513 3.851 -1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.004 4.295 -2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.193 6.099 -0.473 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.839 6.118 -2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.991 6.775 -1.219 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.171 7.844 -1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.367 5.554 -3.228 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.367 7.243 -3.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.033 6.426 -5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.192 6.728 -4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.595 5.155 -4.280 1.00 0.00 H new ATOM 217 N TYR A 16 1.658 3.143 0.918 1.00 0.00 N ATOM 218 CA TYR A 16 2.523 3.141 2.095 1.00 0.00 C ATOM 219 C TYR A 16 2.903 4.559 2.528 1.00 0.00 C ATOM 220 O TYR A 16 2.519 5.011 3.607 1.00 0.00 O ATOM 221 CB TYR A 16 3.787 2.331 1.800 1.00 0.00 C ATOM 222 CG TYR A 16 4.266 1.473 2.954 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.367 0.854 3.815 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.624 1.286 3.178 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.809 0.074 4.867 1.00 0.00 C ATOM 226 CE2 TYR A 16 6.074 0.508 4.228 1.00 0.00 C ATOM 227 CZ TYR A 16 5.163 -0.095 5.069 1.00 0.00 C ATOM 228 OH TYR A 16 5.607 -0.870 6.116 1.00 0.00 O ATOM 0 H TYR A 16 1.919 2.457 0.209 1.00 0.00 H new ATOM 0 HA TYR A 16 1.970 2.684 2.916 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.599 1.689 0.939 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.586 3.017 1.518 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.306 0.985 3.659 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.340 1.756 2.521 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.098 -0.401 5.527 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.133 0.373 4.389 1.00 0.00 H new ATOM 0 HH TYR A 16 6.587 -0.888 6.117 1.00 0.00 H new ATOM 238 N LYS A 17 3.667 5.249 1.687 1.00 0.00 N ATOM 239 CA LYS A 17 4.111 6.609 1.989 1.00 0.00 C ATOM 240 C LYS A 17 2.942 7.517 2.374 1.00 0.00 C ATOM 241 O LYS A 17 3.132 8.538 3.032 1.00 0.00 O ATOM 242 CB LYS A 17 4.850 7.201 0.789 1.00 0.00 C ATOM 243 CG LYS A 17 4.162 6.940 -0.539 1.00 0.00 C ATOM 244 CD LYS A 17 4.425 8.062 -1.531 1.00 0.00 C ATOM 245 CE LYS A 17 4.243 7.594 -2.964 1.00 0.00 C ATOM 246 NZ LYS A 17 5.264 8.181 -3.877 1.00 0.00 N ATOM 0 H LYS A 17 3.993 4.890 0.790 1.00 0.00 H new ATOM 0 HA LYS A 17 4.786 6.550 2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.952 8.277 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.858 6.788 0.754 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.515 5.996 -0.954 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.089 6.837 -0.380 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.748 8.892 -1.330 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.439 8.438 -1.396 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.306 6.506 -3.001 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.246 7.867 -3.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.884 8.218 -4.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.501 9.143 -3.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.121 7.592 -3.864 1.00 0.00 H new ATOM 260 N GLN A 18 1.737 7.146 1.955 1.00 0.00 N ATOM 261 CA GLN A 18 0.549 7.941 2.253 1.00 0.00 C ATOM 262 C GLN A 18 -0.159 7.455 3.513 1.00 0.00 C ATOM 263 O GLN A 18 -1.215 7.975 3.871 1.00 0.00 O ATOM 264 CB GLN A 18 -0.430 7.880 1.084 1.00 0.00 C ATOM 265 CG GLN A 18 -0.301 9.046 0.117 1.00 0.00 C ATOM 266 CD GLN A 18 -0.691 10.370 0.746 1.00 0.00 C ATOM 267 OE1 GLN A 18 0.006 10.884 1.620 1.00 0.00 O ATOM 268 NE2 GLN A 18 -1.811 10.929 0.302 1.00 0.00 N ATOM 0 H GLN A 18 1.556 6.303 1.410 1.00 0.00 H new ATOM 0 HA GLN A 18 0.881 8.966 2.416 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.274 6.949 0.539 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.447 7.854 1.475 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.727 9.106 -0.239 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.930 8.862 -0.754 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.358 10.467 -0.425 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.124 11.820 0.688 1.00 0.00 H new ATOM 277 N CYS A 19 0.401 6.451 4.177 1.00 0.00 N ATOM 278 CA CYS A 19 -0.224 5.915 5.375 1.00 0.00 C ATOM 279 C CYS A 19 0.807 5.357 6.353 1.00 0.00 C ATOM 280 O CYS A 19 1.052 5.945 7.406 1.00 0.00 O ATOM 281 CB CYS A 19 -1.234 4.838 4.981 1.00 0.00 C ATOM 282 SG CYS A 19 -2.603 4.646 6.148 1.00 0.00 S ATOM 0 H CYS A 19 1.275 5.998 3.909 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.739 6.728 5.887 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.640 5.078 3.998 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.714 3.885 4.887 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.405 3.714 5.727 1.00 0.00 H new ATOM 288 N HIS A 20 1.405 4.221 6.008 1.00 0.00 N ATOM 289 CA HIS A 20 2.405 3.597 6.871 1.00 0.00 C ATOM 290 C HIS A 20 3.802 4.131 6.574 1.00 0.00 C ATOM 291 O HIS A 20 4.494 4.621 7.467 1.00 0.00 O ATOM 292 CB HIS A 20 2.383 2.076 6.707 1.00 0.00 C ATOM 293 CG HIS A 20 1.448 1.383 7.648 1.00 0.00 C ATOM 294 ND1 HIS A 20 1.002 0.092 7.457 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.880 1.809 8.799 1.00 0.00 C ATOM 296 CE1 HIS A 20 0.196 -0.245 8.448 1.00 0.00 C ATOM 297 NE2 HIS A 20 0.106 0.779 9.277 1.00 0.00 N ATOM 0 H HIS A 20 1.217 3.715 5.142 1.00 0.00 H new ATOM 0 HA HIS A 20 2.154 3.847 7.902 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.099 1.834 5.683 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.390 1.688 6.859 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.010 2.778 9.257 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.304 -1.196 8.561 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -0.448 0.802 10.133 1.00 0.00 H new ATOM 306 N GLY A 21 4.213 4.024 5.312 1.00 0.00 N ATOM 307 CA GLY A 21 5.530 4.493 4.907 1.00 0.00 C ATOM 308 C GLY A 21 5.882 5.853 5.483 1.00 0.00 C ATOM 309 O GLY A 21 7.043 6.121 5.791 1.00 0.00 O ATOM 0 H GLY A 21 3.656 3.619 4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.280 3.767 5.221 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.572 4.544 3.819 1.00 0.00 H new ATOM 313 N ARG A 22 4.878 6.712 5.630 1.00 0.00 N ATOM 314 CA ARG A 22 5.092 8.049 6.173 1.00 0.00 C ATOM 315 C ARG A 22 3.826 8.569 6.846 1.00 0.00 C ATOM 316 O ARG A 22 2.738 8.031 6.554 1.00 0.00 O ATOM 317 CB ARG A 22 5.527 9.012 5.066 1.00 0.00 C ATOM 318 CG ARG A 22 7.033 9.054 4.851 1.00 0.00 C ATOM 319 CD ARG A 22 7.620 10.398 5.256 1.00 0.00 C ATOM 320 NE ARG A 22 9.012 10.281 5.687 1.00 0.00 N ATOM 321 CZ ARG A 22 10.021 9.999 4.866 1.00 0.00 C ATOM 322 NH1 ARG A 22 9.799 9.804 3.572 1.00 0.00 N ATOM 323 NH2 ARG A 22 11.258 9.914 5.340 1.00 0.00 N ATOM 324 OXT ARG A 22 3.934 9.510 7.662 1.00 0.00 O ATOM 0 H ARG A 22 3.910 6.507 5.381 1.00 0.00 H new ATOM 0 HA ARG A 22 5.883 7.988 6.920 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.043 8.722 4.133 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.175 10.015 5.309 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.506 8.261 5.430 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.257 8.860 3.802 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.558 11.089 4.415 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.025 10.825 6.064 1.00 0.00 H new ATOM 0 HE ARG A 22 9.222 10.424 6.675 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.851 9.870 3.202 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.576 9.588 2.948 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.435 10.065 6.333 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.031 9.698 4.711 1.00 0.00 H new TER 338 ARG A 22