USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=8 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 -102:sc= -1.49! USER MOD Set 1.2: A 10 CYS SG : rot -106:sc= 0.966! USER MOD Set 1.3: A 12 SER OG : rot 98:sc= 0.558 USER MOD Set 1.4: A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -150:sc= 0.0048 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0246 K(o=-0.025,f=-0.74) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.542 F(o=-1.7,f=-0.54) USER MOD Single : A 20 HIS : no HE2:sc= -1.3 K(o=-1.3,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.492 -3.449 1.899 1.00 0.00 N ATOM 2 CA LYS A 1 11.201 -2.890 2.380 1.00 0.00 C ATOM 3 C LYS A 1 10.123 -2.991 1.304 1.00 0.00 C ATOM 4 O LYS A 1 10.415 -3.279 0.144 1.00 0.00 O ATOM 5 CB LYS A 1 11.420 -1.428 2.777 1.00 0.00 C ATOM 6 CG LYS A 1 10.889 -1.089 4.161 1.00 0.00 C ATOM 7 CD LYS A 1 11.903 -1.421 5.243 1.00 0.00 C ATOM 8 CE LYS A 1 11.584 -2.746 5.920 1.00 0.00 C ATOM 9 NZ LYS A 1 11.068 -2.552 7.304 1.00 0.00 N ATOM 0 H1 LYS A 1 13.023 -3.838 2.704 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.307 -4.205 1.209 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.050 -2.696 1.447 1.00 0.00 H new ATOM 0 HA LYS A 1 10.859 -3.464 3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.487 -1.206 2.741 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.936 -0.784 2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.640 -0.029 4.207 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.967 -1.641 4.343 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.901 -1.465 4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.916 -0.625 5.987 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.845 -3.287 5.329 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.482 -3.364 5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.863 -3.478 7.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.783 -2.058 7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 10.197 -1.984 7.273 1.00 0.00 H new ATOM 25 N VAL A 2 8.876 -2.751 1.698 1.00 0.00 N ATOM 26 CA VAL A 2 7.757 -2.814 0.766 1.00 0.00 C ATOM 27 C VAL A 2 7.757 -1.618 -0.176 1.00 0.00 C ATOM 28 O VAL A 2 8.121 -0.508 0.212 1.00 0.00 O ATOM 29 CB VAL A 2 6.403 -2.854 1.508 1.00 0.00 C ATOM 30 CG1 VAL A 2 6.192 -1.577 2.311 1.00 0.00 C ATOM 31 CG2 VAL A 2 5.261 -3.065 0.524 1.00 0.00 C ATOM 0 H VAL A 2 8.616 -2.512 2.655 1.00 0.00 H new ATOM 0 HA VAL A 2 7.882 -3.733 0.193 1.00 0.00 H new ATOM 0 HB VAL A 2 6.417 -3.694 2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.233 -1.625 2.826 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.992 -1.471 3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.200 -0.719 1.639 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.315 -3.091 1.065 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.245 -2.247 -0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.404 -4.009 -0.002 1.00 0.00 H new ATOM 41 N GLY A 3 7.327 -1.846 -1.411 1.00 0.00 N ATOM 42 CA GLY A 3 7.269 -0.769 -2.376 1.00 0.00 C ATOM 43 C GLY A 3 6.184 0.228 -2.024 1.00 0.00 C ATOM 44 O GLY A 3 5.082 0.158 -2.558 1.00 0.00 O ATOM 0 H GLY A 3 7.019 -2.754 -1.759 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.233 -0.262 -2.416 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.082 -1.177 -3.369 1.00 0.00 H new ATOM 48 N ARG A 4 6.500 1.136 -1.099 1.00 0.00 N ATOM 49 CA ARG A 4 5.552 2.156 -0.632 1.00 0.00 C ATOM 50 C ARG A 4 4.581 2.607 -1.725 1.00 0.00 C ATOM 51 O ARG A 4 3.419 2.896 -1.448 1.00 0.00 O ATOM 52 CB ARG A 4 6.287 3.377 -0.059 1.00 0.00 C ATOM 53 CG ARG A 4 7.711 3.562 -0.563 1.00 0.00 C ATOM 54 CD ARG A 4 8.590 4.175 0.510 1.00 0.00 C ATOM 55 NE ARG A 4 9.966 3.686 0.443 1.00 0.00 N ATOM 56 CZ ARG A 4 10.367 2.525 0.957 1.00 0.00 C ATOM 57 NH1 ARG A 4 9.501 1.728 1.571 1.00 0.00 N ATOM 58 NH2 ARG A 4 11.637 2.159 0.856 1.00 0.00 N ATOM 0 H ARG A 4 7.416 1.187 -0.652 1.00 0.00 H new ATOM 0 HA ARG A 4 4.967 1.683 0.157 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.714 4.273 -0.297 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.310 3.292 1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.121 2.599 -0.868 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.708 4.202 -1.446 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.586 5.260 0.404 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.173 3.949 1.492 1.00 0.00 H new ATOM 0 HE ARG A 4 10.660 4.269 -0.025 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.522 2.004 1.651 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.814 0.840 1.963 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.307 2.767 0.385 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.944 1.270 1.250 1.00 0.00 H new ATOM 72 N ASN A 5 5.059 2.661 -2.963 1.00 0.00 N ATOM 73 CA ASN A 5 4.226 3.074 -4.090 1.00 0.00 C ATOM 74 C ASN A 5 2.973 2.202 -4.216 1.00 0.00 C ATOM 75 O ASN A 5 2.036 2.552 -4.935 1.00 0.00 O ATOM 76 CB ASN A 5 5.031 3.014 -5.390 1.00 0.00 C ATOM 77 CG ASN A 5 4.388 3.813 -6.506 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.823 4.883 -6.274 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.472 3.298 -7.726 1.00 0.00 N ATOM 0 H ASN A 5 6.019 2.424 -3.213 1.00 0.00 H new ATOM 0 HA ASN A 5 3.906 4.099 -3.905 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.037 3.393 -5.209 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.133 1.975 -5.703 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.059 3.791 -8.517 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.950 2.409 -7.872 1.00 0.00 H new ATOM 86 N ASP A 6 2.960 1.067 -3.520 1.00 0.00 N ATOM 87 CA ASP A 6 1.826 0.155 -3.560 1.00 0.00 C ATOM 88 C ASP A 6 0.868 0.434 -2.404 1.00 0.00 C ATOM 89 O ASP A 6 1.289 0.832 -1.318 1.00 0.00 O ATOM 90 CB ASP A 6 2.323 -1.297 -3.502 1.00 0.00 C ATOM 91 CG ASP A 6 1.229 -2.289 -3.144 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.860 -2.360 -1.954 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.742 -2.990 -4.056 1.00 0.00 O ATOM 0 H ASP A 6 3.726 0.759 -2.921 1.00 0.00 H new ATOM 0 HA ASP A 6 1.286 0.310 -4.494 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.748 -1.568 -4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.126 -1.371 -2.768 1.00 0.00 H new ATOM 98 N PRO A 7 -0.440 0.224 -2.626 1.00 0.00 N ATOM 99 CA PRO A 7 -1.459 0.452 -1.598 1.00 0.00 C ATOM 100 C PRO A 7 -1.104 -0.216 -0.273 1.00 0.00 C ATOM 101 O PRO A 7 -0.970 -1.437 -0.201 1.00 0.00 O ATOM 102 CB PRO A 7 -2.714 -0.185 -2.198 1.00 0.00 C ATOM 103 CG PRO A 7 -2.508 -0.107 -3.671 1.00 0.00 C ATOM 104 CD PRO A 7 -1.027 -0.252 -3.893 1.00 0.00 C ATOM 0 HA PRO A 7 -1.572 1.510 -1.362 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.831 -1.217 -1.868 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.614 0.350 -1.895 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.058 -0.896 -4.184 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.870 0.842 -4.066 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.752 -1.286 -4.099 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.688 0.343 -4.741 1.00 0.00 H new ATOM 112 N CYS A 8 -0.947 0.601 0.769 1.00 0.00 N ATOM 113 CA CYS A 8 -0.604 0.114 2.108 1.00 0.00 C ATOM 114 C CYS A 8 -1.260 -1.239 2.401 1.00 0.00 C ATOM 115 O CYS A 8 -2.443 -1.435 2.124 1.00 0.00 O ATOM 116 CB CYS A 8 -1.033 1.137 3.161 1.00 0.00 C ATOM 117 SG CYS A 8 -0.429 0.786 4.829 1.00 0.00 S ATOM 0 H CYS A 8 -1.053 1.614 0.711 1.00 0.00 H new ATOM 0 HA CYS A 8 0.477 -0.021 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.679 2.122 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.122 1.183 3.184 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.386 0.261 5.535 1.00 0.00 H new ATOM 123 N PRO A 9 -0.495 -2.194 2.963 1.00 0.00 N ATOM 124 CA PRO A 9 -1.008 -3.531 3.284 1.00 0.00 C ATOM 125 C PRO A 9 -2.151 -3.499 4.297 1.00 0.00 C ATOM 126 O PRO A 9 -2.898 -4.469 4.429 1.00 0.00 O ATOM 127 CB PRO A 9 0.206 -4.258 3.875 1.00 0.00 C ATOM 128 CG PRO A 9 1.144 -3.177 4.290 1.00 0.00 C ATOM 129 CD PRO A 9 0.927 -2.052 3.321 1.00 0.00 C ATOM 0 HA PRO A 9 -1.426 -4.017 2.402 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.081 -4.878 4.724 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.666 -4.918 3.140 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.943 -2.857 5.312 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.177 -3.524 4.262 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.134 -1.083 3.775 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.574 -2.140 2.448 1.00 0.00 H new ATOM 137 N CYS A 10 -2.286 -2.385 5.011 1.00 0.00 N ATOM 138 CA CYS A 10 -3.343 -2.245 6.008 1.00 0.00 C ATOM 139 C CYS A 10 -4.722 -2.424 5.375 1.00 0.00 C ATOM 140 O CYS A 10 -5.668 -2.849 6.037 1.00 0.00 O ATOM 141 CB CYS A 10 -3.252 -0.881 6.698 1.00 0.00 C ATOM 142 SG CYS A 10 -3.657 0.524 5.633 1.00 0.00 S ATOM 0 H CYS A 10 -1.680 -1.570 4.919 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.206 -3.027 6.755 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.924 -0.876 7.556 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.241 -0.749 7.084 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.566 1.153 5.311 1.00 0.00 H new ATOM 148 N GLY A 11 -4.825 -2.100 4.089 1.00 0.00 N ATOM 149 CA GLY A 11 -6.090 -2.236 3.390 1.00 0.00 C ATOM 150 C GLY A 11 -7.008 -1.048 3.608 1.00 0.00 C ATOM 151 O GLY A 11 -8.229 -1.195 3.644 1.00 0.00 O ATOM 0 H GLY A 11 -4.056 -1.746 3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.900 -2.353 2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.591 -3.144 3.726 1.00 0.00 H new ATOM 155 N SER A 12 -6.416 0.133 3.753 1.00 0.00 N ATOM 156 CA SER A 12 -7.186 1.353 3.968 1.00 0.00 C ATOM 157 C SER A 12 -7.530 2.019 2.639 1.00 0.00 C ATOM 158 O SER A 12 -8.636 2.526 2.455 1.00 0.00 O ATOM 159 CB SER A 12 -6.404 2.326 4.851 1.00 0.00 C ATOM 160 OG SER A 12 -6.507 1.970 6.218 1.00 0.00 O ATOM 0 H SER A 12 -5.406 0.271 3.726 1.00 0.00 H new ATOM 0 HA SER A 12 -8.115 1.083 4.471 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.356 2.332 4.552 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.782 3.338 4.706 1.00 0.00 H new ATOM 0 HG SER A 12 -5.716 1.456 6.483 1.00 0.00 H new ATOM 166 N GLY A 13 -6.572 2.014 1.717 1.00 0.00 N ATOM 167 CA GLY A 13 -6.788 2.621 0.418 1.00 0.00 C ATOM 168 C GLY A 13 -5.684 3.589 0.030 1.00 0.00 C ATOM 169 O GLY A 13 -5.676 4.115 -1.082 1.00 0.00 O ATOM 0 H GLY A 13 -5.649 1.600 1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.860 1.838 -0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.742 3.148 0.422 1.00 0.00 H new ATOM 173 N LYS A 14 -4.750 3.828 0.949 1.00 0.00 N ATOM 174 CA LYS A 14 -3.641 4.739 0.691 1.00 0.00 C ATOM 175 C LYS A 14 -2.317 3.985 0.636 1.00 0.00 C ATOM 176 O LYS A 14 -2.140 2.969 1.308 1.00 0.00 O ATOM 177 CB LYS A 14 -3.582 5.819 1.774 1.00 0.00 C ATOM 178 CG LYS A 14 -4.292 7.107 1.388 1.00 0.00 C ATOM 179 CD LYS A 14 -4.123 8.177 2.454 1.00 0.00 C ATOM 180 CE LYS A 14 -5.286 8.177 3.433 1.00 0.00 C ATOM 181 NZ LYS A 14 -4.962 8.924 4.679 1.00 0.00 N ATOM 0 H LYS A 14 -4.741 3.404 1.876 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.808 5.211 -0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.027 5.429 2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.539 6.042 1.997 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.897 7.471 0.440 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.353 6.908 1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.191 8.010 2.994 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.045 9.155 1.980 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.160 8.624 2.959 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.550 7.150 3.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.780 8.901 5.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.144 8.483 5.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.735 9.911 4.443 1.00 0.00 H new ATOM 195 N LYS A 15 -1.386 4.491 -0.167 1.00 0.00 N ATOM 196 CA LYS A 15 -0.077 3.868 -0.308 1.00 0.00 C ATOM 197 C LYS A 15 0.687 3.910 1.012 1.00 0.00 C ATOM 198 O LYS A 15 0.367 4.700 1.900 1.00 0.00 O ATOM 199 CB LYS A 15 0.730 4.571 -1.402 1.00 0.00 C ATOM 200 CG LYS A 15 0.334 4.157 -2.812 1.00 0.00 C ATOM 201 CD LYS A 15 -0.441 5.256 -3.522 1.00 0.00 C ATOM 202 CE LYS A 15 -1.935 4.973 -3.523 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.670 5.867 -4.460 1.00 0.00 N ATOM 0 H LYS A 15 -1.515 5.332 -0.730 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.224 2.825 -0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.603 5.649 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.789 4.359 -1.254 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.229 3.914 -3.385 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.273 3.253 -2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.251 6.211 -3.032 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.086 5.348 -4.549 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.107 3.934 -3.803 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.329 5.101 -2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.685 5.642 -4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.527 6.858 -4.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.312 5.727 -5.426 1.00 0.00 H new ATOM 217 N TYR A 16 1.698 3.055 1.134 1.00 0.00 N ATOM 218 CA TYR A 16 2.509 2.992 2.347 1.00 0.00 C ATOM 219 C TYR A 16 3.021 4.377 2.736 1.00 0.00 C ATOM 220 O TYR A 16 2.665 4.908 3.789 1.00 0.00 O ATOM 221 CB TYR A 16 3.690 2.045 2.135 1.00 0.00 C ATOM 222 CG TYR A 16 4.062 1.237 3.356 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.086 0.664 4.160 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.393 1.047 3.703 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.425 -0.074 5.278 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.742 0.309 4.819 1.00 0.00 C ATOM 227 CZ TYR A 16 4.754 -0.250 5.602 1.00 0.00 C ATOM 228 OH TYR A 16 5.097 -0.986 6.713 1.00 0.00 O ATOM 0 H TYR A 16 1.976 2.395 0.407 1.00 0.00 H new ATOM 0 HA TYR A 16 1.883 2.617 3.157 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.452 1.362 1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.556 2.627 1.820 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.044 0.797 3.907 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.169 1.483 3.091 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.653 -0.511 5.895 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.782 0.171 5.076 1.00 0.00 H new ATOM 0 HH TYR A 16 6.073 -1.014 6.798 1.00 0.00 H new ATOM 238 N LYS A 17 3.857 4.955 1.879 1.00 0.00 N ATOM 239 CA LYS A 17 4.423 6.278 2.128 1.00 0.00 C ATOM 240 C LYS A 17 3.330 7.306 2.424 1.00 0.00 C ATOM 241 O LYS A 17 3.588 8.334 3.050 1.00 0.00 O ATOM 242 CB LYS A 17 5.251 6.733 0.925 1.00 0.00 C ATOM 243 CG LYS A 17 4.498 6.659 -0.394 1.00 0.00 C ATOM 244 CD LYS A 17 4.440 8.014 -1.083 1.00 0.00 C ATOM 245 CE LYS A 17 4.614 7.881 -2.588 1.00 0.00 C ATOM 246 NZ LYS A 17 5.216 9.104 -3.187 1.00 0.00 N ATOM 0 H LYS A 17 4.159 4.527 1.004 1.00 0.00 H new ATOM 0 HA LYS A 17 5.067 6.205 3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.581 7.759 1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.147 6.117 0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.983 5.937 -1.051 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.485 6.297 -0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.485 8.493 -0.867 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.219 8.661 -0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.247 7.021 -2.806 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.646 7.689 -3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.318 8.974 -4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.600 9.921 -3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.151 9.273 -2.765 1.00 0.00 H new ATOM 260 N GLN A 18 2.114 7.027 1.965 1.00 0.00 N ATOM 261 CA GLN A 18 0.991 7.933 2.178 1.00 0.00 C ATOM 262 C GLN A 18 0.118 7.483 3.346 1.00 0.00 C ATOM 263 O GLN A 18 -0.967 8.025 3.556 1.00 0.00 O ATOM 264 CB GLN A 18 0.131 8.012 0.919 1.00 0.00 C ATOM 265 CG GLN A 18 0.937 8.168 -0.361 1.00 0.00 C ATOM 266 CD GLN A 18 0.073 8.518 -1.557 1.00 0.00 C ATOM 267 OE1 GLN A 18 -1.102 7.902 -1.641 1.00 0.00 O flip ATOM 268 NE2 GLN A 18 0.455 9.333 -2.396 1.00 0.00 N flip ATOM 0 H GLN A 18 1.881 6.182 1.444 1.00 0.00 H new ATOM 0 HA GLN A 18 1.406 8.914 2.411 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.477 7.110 0.848 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.556 8.853 1.011 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.688 8.945 -0.220 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.473 7.241 -0.564 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.365 9.783 -2.293 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.138 9.559 -3.195 1.00 0.00 H new ATOM 277 N CYS A 19 0.576 6.486 4.094 1.00 0.00 N ATOM 278 CA CYS A 19 -0.203 5.981 5.216 1.00 0.00 C ATOM 279 C CYS A 19 0.692 5.425 6.322 1.00 0.00 C ATOM 280 O CYS A 19 0.779 6.001 7.406 1.00 0.00 O ATOM 281 CB CYS A 19 -1.172 4.908 4.721 1.00 0.00 C ATOM 282 SG CYS A 19 -2.704 4.800 5.675 1.00 0.00 S ATOM 0 H CYS A 19 1.470 6.017 3.947 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.765 6.811 5.644 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.419 5.110 3.679 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.671 3.941 4.748 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.459 3.866 5.178 1.00 0.00 H new ATOM 288 N HIS A 20 1.349 4.302 6.050 1.00 0.00 N ATOM 289 CA HIS A 20 2.226 3.675 7.035 1.00 0.00 C ATOM 290 C HIS A 20 3.689 4.024 6.778 1.00 0.00 C ATOM 291 O HIS A 20 4.383 4.517 7.667 1.00 0.00 O ATOM 292 CB HIS A 20 2.043 2.157 7.022 1.00 0.00 C ATOM 293 CG HIS A 20 0.986 1.675 7.966 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.350 0.460 7.830 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.456 2.255 9.067 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.528 0.314 8.807 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.483 1.389 9.571 1.00 0.00 N ATOM 0 H HIS A 20 1.292 3.808 5.159 1.00 0.00 H new ATOM 0 HA HIS A 20 1.951 4.061 8.017 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.789 1.838 6.011 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.991 1.683 7.277 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.529 -0.220 7.091 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.722 3.219 9.474 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.173 -0.540 8.955 1.00 0.00 H new ATOM 306 N GLY A 21 4.150 3.760 5.559 1.00 0.00 N ATOM 307 CA GLY A 21 5.531 4.046 5.199 1.00 0.00 C ATOM 308 C GLY A 21 6.000 5.407 5.682 1.00 0.00 C ATOM 309 O GLY A 21 7.185 5.602 5.952 1.00 0.00 O ATOM 0 H GLY A 21 3.591 3.352 4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.177 3.275 5.619 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.636 3.995 4.115 1.00 0.00 H new ATOM 313 N ARG A 22 5.069 6.350 5.792 1.00 0.00 N ATOM 314 CA ARG A 22 5.396 7.696 6.248 1.00 0.00 C ATOM 315 C ARG A 22 5.683 7.708 7.746 1.00 0.00 C ATOM 316 O ARG A 22 4.988 6.980 8.486 1.00 0.00 O ATOM 317 CB ARG A 22 4.253 8.660 5.926 1.00 0.00 C ATOM 318 CG ARG A 22 4.712 9.947 5.260 1.00 0.00 C ATOM 319 CD ARG A 22 3.693 11.061 5.435 1.00 0.00 C ATOM 320 NE ARG A 22 4.282 12.380 5.221 1.00 0.00 N ATOM 321 CZ ARG A 22 3.572 13.475 4.959 1.00 0.00 C ATOM 322 NH1 ARG A 22 2.249 13.414 4.879 1.00 0.00 N ATOM 323 NH2 ARG A 22 4.188 14.636 4.776 1.00 0.00 N ATOM 324 OXT ARG A 22 6.600 8.445 8.167 1.00 0.00 O ATOM 0 H ARG A 22 4.083 6.207 5.572 1.00 0.00 H new ATOM 0 HA ARG A 22 6.293 8.022 5.722 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.538 8.158 5.274 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.725 8.906 6.848 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.667 10.257 5.684 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.878 9.769 4.198 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.871 10.913 4.735 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.270 11.011 6.438 1.00 0.00 H new ATOM 0 HE ARG A 22 5.297 12.467 5.275 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.770 12.524 5.019 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.711 14.257 4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.205 14.689 4.836 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.645 15.476 4.575 1.00 0.00 H new TER 338 ARG A 22