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 -93:sc= -0.818 USER MOD Set 1.2: A 10 CYS SG : rot -109:sc= 0.501 USER MOD Set 1.3: A 12 SER OG : rot -179:sc= 1.07 USER MOD Set 1.4: A 19 CYS SG : rot -138:sc= 1.14 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.0231 K(o=1.9,f=1.1) USER MOD Single : A 1 LYS N :NH3+ 135:sc= 0.0924 (180deg=-0.0461) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.317 K(o=-0.32,f=1) 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 : amide:sc= -1.02 K(o=-1,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.287 -4.390 2.055 1.00 0.00 N ATOM 2 CA LYS A 1 11.179 -3.441 2.343 1.00 0.00 C ATOM 3 C LYS A 1 10.032 -3.617 1.354 1.00 0.00 C ATOM 4 O LYS A 1 10.112 -4.429 0.433 1.00 0.00 O ATOM 5 CB LYS A 1 11.728 -2.014 2.267 1.00 0.00 C ATOM 6 CG LYS A 1 12.302 -1.655 0.907 1.00 0.00 C ATOM 7 CD LYS A 1 12.496 -0.155 0.762 1.00 0.00 C ATOM 8 CE LYS A 1 13.479 0.382 1.788 1.00 0.00 C ATOM 9 NZ LYS A 1 14.340 1.457 1.224 1.00 0.00 N ATOM 0 H1 LYS A 1 13.196 -3.887 2.101 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.279 -5.156 2.758 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.162 -4.792 1.104 1.00 0.00 H new ATOM 0 HA LYS A 1 10.786 -3.641 3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.930 -1.313 2.512 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.503 -1.891 3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.257 -2.161 0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 1 11.635 -2.014 0.123 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.857 0.071 -0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.537 0.350 0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.931 0.769 2.647 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.106 -0.432 2.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.996 1.796 1.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.882 1.081 0.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.744 2.246 0.901 1.00 0.00 H new ATOM 25 N VAL A 2 8.965 -2.848 1.551 1.00 0.00 N ATOM 26 CA VAL A 2 7.801 -2.918 0.676 1.00 0.00 C ATOM 27 C VAL A 2 7.797 -1.774 -0.327 1.00 0.00 C ATOM 28 O VAL A 2 8.337 -0.699 -0.061 1.00 0.00 O ATOM 29 CB VAL A 2 6.485 -2.867 1.479 1.00 0.00 C ATOM 30 CG1 VAL A 2 6.358 -1.542 2.221 1.00 0.00 C ATOM 31 CG2 VAL A 2 5.289 -3.081 0.561 1.00 0.00 C ATOM 0 H VAL A 2 8.883 -2.170 2.309 1.00 0.00 H new ATOM 0 HA VAL A 2 7.867 -3.870 0.149 1.00 0.00 H new ATOM 0 HB VAL A 2 6.503 -3.671 2.215 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.423 -1.527 2.781 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.195 -1.429 2.910 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.365 -0.721 1.504 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.370 -3.042 1.146 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.269 -2.300 -0.199 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.370 -4.055 0.078 1.00 0.00 H new ATOM 41 N GLY A 3 7.163 -2.001 -1.469 1.00 0.00 N ATOM 42 CA GLY A 3 7.078 -0.965 -2.475 1.00 0.00 C ATOM 43 C GLY A 3 6.128 0.133 -2.048 1.00 0.00 C ATOM 44 O GLY A 3 4.967 0.143 -2.447 1.00 0.00 O ATOM 0 H GLY A 3 6.708 -2.880 -1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.068 -0.545 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.740 -1.396 -3.418 1.00 0.00 H new ATOM 48 N ARG A 4 6.622 1.041 -1.207 1.00 0.00 N ATOM 49 CA ARG A 4 5.819 2.151 -0.680 1.00 0.00 C ATOM 50 C ARG A 4 4.838 2.714 -1.713 1.00 0.00 C ATOM 51 O ARG A 4 3.771 3.208 -1.354 1.00 0.00 O ATOM 52 CB ARG A 4 6.710 3.279 -0.146 1.00 0.00 C ATOM 53 CG ARG A 4 8.087 3.361 -0.786 1.00 0.00 C ATOM 54 CD ARG A 4 9.141 3.756 0.232 1.00 0.00 C ATOM 55 NE ARG A 4 10.445 3.986 -0.385 1.00 0.00 N ATOM 56 CZ ARG A 4 11.590 4.018 0.292 1.00 0.00 C ATOM 57 NH1 ARG A 4 11.599 3.830 1.605 1.00 0.00 N ATOM 58 NH2 ARG A 4 12.732 4.237 -0.348 1.00 0.00 N ATOM 0 H ARG A 4 7.585 1.031 -0.871 1.00 0.00 H new ATOM 0 HA ARG A 4 5.235 1.735 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.198 4.229 -0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.832 3.149 0.929 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.345 2.397 -1.226 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.071 4.088 -1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.822 4.660 0.751 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.230 2.972 0.984 1.00 0.00 H new ATOM 0 HE ARG A 4 10.480 4.131 -1.394 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.725 3.660 2.102 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.480 3.856 2.118 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.731 4.381 -1.358 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.610 4.262 0.170 1.00 0.00 H new ATOM 72 N ASN A 5 5.197 2.637 -2.992 1.00 0.00 N ATOM 73 CA ASN A 5 4.334 3.141 -4.058 1.00 0.00 C ATOM 74 C ASN A 5 3.092 2.261 -4.247 1.00 0.00 C ATOM 75 O ASN A 5 2.252 2.539 -5.102 1.00 0.00 O ATOM 76 CB ASN A 5 5.113 3.226 -5.372 1.00 0.00 C ATOM 77 CG ASN A 5 4.563 4.290 -6.302 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.425 4.201 -6.762 1.00 0.00 O ATOM 79 ND2 ASN A 5 5.373 5.305 -6.583 1.00 0.00 N ATOM 0 H ASN A 5 6.076 2.232 -3.315 1.00 0.00 H new ATOM 0 HA ASN A 5 3.999 4.137 -3.767 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.160 3.441 -5.157 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.082 2.258 -5.873 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.059 6.052 -7.203 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.309 5.338 -6.179 1.00 0.00 H new ATOM 86 N ASP A 6 2.983 1.199 -3.449 1.00 0.00 N ATOM 87 CA ASP A 6 1.852 0.283 -3.531 1.00 0.00 C ATOM 88 C ASP A 6 0.898 0.497 -2.357 1.00 0.00 C ATOM 89 O ASP A 6 1.330 0.810 -1.248 1.00 0.00 O ATOM 90 CB ASP A 6 2.356 -1.164 -3.541 1.00 0.00 C ATOM 91 CG ASP A 6 1.234 -2.184 -3.474 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.714 -2.421 -2.364 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.875 -2.742 -4.532 1.00 0.00 O ATOM 0 H ASP A 6 3.670 0.953 -2.736 1.00 0.00 H new ATOM 0 HA ASP A 6 1.309 0.482 -4.455 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.940 -1.333 -4.446 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.027 -1.315 -2.696 1.00 0.00 H new ATOM 98 N PRO A 7 -0.415 0.323 -2.583 1.00 0.00 N ATOM 99 CA PRO A 7 -1.431 0.489 -1.542 1.00 0.00 C ATOM 100 C PRO A 7 -1.030 -0.180 -0.230 1.00 0.00 C ATOM 101 O PRO A 7 -0.786 -1.385 -0.187 1.00 0.00 O ATOM 102 CB PRO A 7 -2.682 -0.187 -2.134 1.00 0.00 C ATOM 103 CG PRO A 7 -2.242 -0.811 -3.423 1.00 0.00 C ATOM 104 CD PRO A 7 -1.023 -0.054 -3.862 1.00 0.00 C ATOM 0 HA PRO A 7 -1.584 1.539 -1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.079 -0.939 -1.452 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.476 0.541 -2.303 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.015 -1.868 -3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.030 -0.749 -4.174 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.356 -0.671 -4.464 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.280 0.818 -4.463 1.00 0.00 H new ATOM 112 N CYS A 8 -0.963 0.616 0.838 1.00 0.00 N ATOM 113 CA CYS A 8 -0.589 0.115 2.161 1.00 0.00 C ATOM 114 C CYS A 8 -1.240 -1.239 2.452 1.00 0.00 C ATOM 115 O CYS A 8 -2.432 -1.426 2.210 1.00 0.00 O ATOM 116 CB CYS A 8 -0.994 1.128 3.236 1.00 0.00 C ATOM 117 SG CYS A 8 -0.261 0.821 4.859 1.00 0.00 S ATOM 0 H CYS A 8 -1.164 1.616 0.812 1.00 0.00 H new ATOM 0 HA CYS A 8 0.492 -0.021 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.709 2.126 2.904 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.080 1.123 3.333 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.074 0.100 5.573 1.00 0.00 H new ATOM 123 N PRO A 9 -0.462 -2.205 2.976 1.00 0.00 N ATOM 124 CA PRO A 9 -0.972 -3.544 3.295 1.00 0.00 C ATOM 125 C PRO A 9 -2.084 -3.516 4.340 1.00 0.00 C ATOM 126 O PRO A 9 -2.831 -4.483 4.489 1.00 0.00 O ATOM 127 CB PRO A 9 0.255 -4.285 3.839 1.00 0.00 C ATOM 128 CG PRO A 9 1.210 -3.213 4.242 1.00 0.00 C ATOM 129 CD PRO A 9 0.969 -2.073 3.296 1.00 0.00 C ATOM 0 HA PRO A 9 -1.417 -4.019 2.421 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.010 -4.916 4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.690 -4.936 3.081 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.041 -2.907 5.274 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.240 -3.563 4.178 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.192 -1.111 3.758 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.591 -2.150 2.404 1.00 0.00 H new ATOM 137 N CYS A 10 -2.191 -2.404 5.064 1.00 0.00 N ATOM 138 CA CYS A 10 -3.215 -2.261 6.095 1.00 0.00 C ATOM 139 C CYS A 10 -4.610 -2.473 5.512 1.00 0.00 C ATOM 140 O CYS A 10 -5.521 -2.927 6.206 1.00 0.00 O ATOM 141 CB CYS A 10 -3.125 -0.880 6.747 1.00 0.00 C ATOM 142 SG CYS A 10 -3.507 0.493 5.634 1.00 0.00 S ATOM 0 H CYS A 10 -1.583 -1.592 4.956 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.039 -3.024 6.853 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.809 -0.846 7.595 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.119 -0.743 7.143 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.417 1.145 5.360 1.00 0.00 H new ATOM 148 N GLY A 11 -4.770 -2.143 4.234 1.00 0.00 N ATOM 149 CA GLY A 11 -6.056 -2.308 3.582 1.00 0.00 C ATOM 150 C GLY A 11 -6.951 -1.094 3.744 1.00 0.00 C ATOM 151 O GLY A 11 -8.174 -1.221 3.804 1.00 0.00 O ATOM 0 H GLY A 11 -4.033 -1.765 3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.899 -2.500 2.521 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.559 -3.183 3.994 1.00 0.00 H new ATOM 155 N SER A 12 -6.340 0.084 3.815 1.00 0.00 N ATOM 156 CA SER A 12 -7.090 1.325 3.971 1.00 0.00 C ATOM 157 C SER A 12 -7.448 1.919 2.613 1.00 0.00 C ATOM 158 O SER A 12 -8.624 2.052 2.273 1.00 0.00 O ATOM 159 CB SER A 12 -6.280 2.336 4.785 1.00 0.00 C ATOM 160 OG SER A 12 -5.165 2.807 4.049 1.00 0.00 O ATOM 0 H SER A 12 -5.328 0.205 3.767 1.00 0.00 H new ATOM 0 HA SER A 12 -8.014 1.097 4.503 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.916 3.176 5.064 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.939 1.873 5.711 1.00 0.00 H new ATOM 0 HG SER A 12 -4.659 3.445 4.594 1.00 0.00 H new ATOM 166 N GLY A 13 -6.426 2.274 1.840 1.00 0.00 N ATOM 167 CA GLY A 13 -6.654 2.850 0.528 1.00 0.00 C ATOM 168 C GLY A 13 -5.475 3.669 0.042 1.00 0.00 C ATOM 169 O GLY A 13 -5.259 3.805 -1.163 1.00 0.00 O ATOM 0 H GLY A 13 -5.445 2.173 2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.857 2.052 -0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.542 3.481 0.561 1.00 0.00 H new ATOM 173 N LYS A 14 -4.710 4.218 0.981 1.00 0.00 N ATOM 174 CA LYS A 14 -3.547 5.029 0.641 1.00 0.00 C ATOM 175 C LYS A 14 -2.280 4.182 0.617 1.00 0.00 C ATOM 176 O LYS A 14 -2.136 3.241 1.397 1.00 0.00 O ATOM 177 CB LYS A 14 -3.387 6.173 1.644 1.00 0.00 C ATOM 178 CG LYS A 14 -4.664 6.965 1.874 1.00 0.00 C ATOM 179 CD LYS A 14 -4.377 8.310 2.520 1.00 0.00 C ATOM 180 CE LYS A 14 -5.660 9.039 2.884 1.00 0.00 C ATOM 181 NZ LYS A 14 -6.117 9.940 1.791 1.00 0.00 N ATOM 0 H LYS A 14 -4.875 4.116 1.982 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.705 5.444 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.046 5.765 2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.609 6.849 1.290 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.174 7.119 0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.339 6.392 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.774 8.163 3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.789 8.924 1.838 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.441 8.311 3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.501 9.621 3.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.995 10.418 2.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.383 10.651 1.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.293 9.382 0.932 1.00 0.00 H new ATOM 195 N LYS A 15 -1.360 4.524 -0.280 1.00 0.00 N ATOM 196 CA LYS A 15 -0.103 3.796 -0.400 1.00 0.00 C ATOM 197 C LYS A 15 0.686 3.864 0.904 1.00 0.00 C ATOM 198 O LYS A 15 0.378 4.669 1.783 1.00 0.00 O ATOM 199 CB LYS A 15 0.733 4.361 -1.551 1.00 0.00 C ATOM 200 CG LYS A 15 0.253 3.915 -2.925 1.00 0.00 C ATOM 201 CD LYS A 15 0.031 5.096 -3.858 1.00 0.00 C ATOM 202 CE LYS A 15 -1.391 5.126 -4.394 1.00 0.00 C ATOM 203 NZ LYS A 15 -1.589 4.151 -5.501 1.00 0.00 N ATOM 0 H LYS A 15 -1.462 5.300 -0.934 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.333 2.752 -0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.713 5.450 -1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.771 4.055 -1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.986 3.238 -3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.676 3.355 -2.821 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.240 6.024 -3.327 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.733 5.040 -4.690 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.088 4.904 -3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.624 6.130 -4.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.571 4.203 -5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.942 4.378 -6.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.392 3.190 -5.156 1.00 0.00 H new ATOM 217 N TYR A 16 1.701 3.014 1.025 1.00 0.00 N ATOM 218 CA TYR A 16 2.532 2.975 2.225 1.00 0.00 C ATOM 219 C TYR A 16 2.961 4.379 2.648 1.00 0.00 C ATOM 220 O TYR A 16 2.498 4.897 3.664 1.00 0.00 O ATOM 221 CB TYR A 16 3.764 2.103 1.979 1.00 0.00 C ATOM 222 CG TYR A 16 4.174 1.259 3.166 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.223 0.665 3.988 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.516 1.056 3.461 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.600 -0.106 5.072 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.900 0.285 4.543 1.00 0.00 C ATOM 227 CZ TYR A 16 4.939 -0.292 5.345 1.00 0.00 C ATOM 228 OH TYR A 16 5.316 -1.060 6.422 1.00 0.00 O ATOM 0 H TYR A 16 1.969 2.342 0.306 1.00 0.00 H new ATOM 0 HA TYR A 16 1.940 2.545 3.033 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.567 1.447 1.131 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.599 2.745 1.698 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.174 0.808 3.777 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.272 1.507 2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.850 -0.560 5.702 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.948 0.136 4.758 1.00 0.00 H new ATOM 0 HH TYR A 16 6.294 -1.092 6.474 1.00 0.00 H new ATOM 238 N LYS A 17 3.845 4.990 1.866 1.00 0.00 N ATOM 239 CA LYS A 17 4.334 6.334 2.166 1.00 0.00 C ATOM 240 C LYS A 17 3.183 7.305 2.427 1.00 0.00 C ATOM 241 O LYS A 17 3.360 8.324 3.095 1.00 0.00 O ATOM 242 CB LYS A 17 5.198 6.851 1.014 1.00 0.00 C ATOM 243 CG LYS A 17 4.586 6.616 -0.358 1.00 0.00 C ATOM 244 CD LYS A 17 5.017 7.683 -1.352 1.00 0.00 C ATOM 245 CE LYS A 17 5.441 7.071 -2.678 1.00 0.00 C ATOM 246 NZ LYS A 17 6.143 8.058 -3.545 1.00 0.00 N ATOM 0 H LYS A 17 4.238 4.577 1.020 1.00 0.00 H new ATOM 0 HA LYS A 17 4.936 6.272 3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.368 7.919 1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.173 6.366 1.056 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.882 5.634 -0.726 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.499 6.611 -0.277 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.196 8.380 -1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.844 8.258 -0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.096 6.220 -2.492 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.563 6.689 -3.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.416 7.602 -4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.509 8.858 -3.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.995 8.403 -3.059 1.00 0.00 H new ATOM 260 N GLN A 18 2.009 6.990 1.889 1.00 0.00 N ATOM 261 CA GLN A 18 0.836 7.841 2.058 1.00 0.00 C ATOM 262 C GLN A 18 -0.092 7.318 3.148 1.00 0.00 C ATOM 263 O GLN A 18 -1.253 7.722 3.218 1.00 0.00 O ATOM 264 CB GLN A 18 0.052 7.918 0.752 1.00 0.00 C ATOM 265 CG GLN A 18 0.921 8.139 -0.474 1.00 0.00 C ATOM 266 CD GLN A 18 1.585 9.503 -0.479 1.00 0.00 C ATOM 267 OE1 GLN A 18 2.798 9.616 -0.304 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.789 10.547 -0.678 1.00 0.00 N ATOM 0 H GLN A 18 1.844 6.151 1.332 1.00 0.00 H new ATOM 0 HA GLN A 18 1.196 8.828 2.348 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.513 6.995 0.623 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.674 8.728 0.822 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.688 7.365 -0.516 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.311 8.032 -1.371 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.211 10.406 -0.819 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.178 11.490 -0.690 1.00 0.00 H new ATOM 277 N CYS A 19 0.397 6.408 3.982 1.00 0.00 N ATOM 278 CA CYS A 19 -0.445 5.848 5.027 1.00 0.00 C ATOM 279 C CYS A 19 0.354 5.432 6.264 1.00 0.00 C ATOM 280 O CYS A 19 0.310 6.110 7.290 1.00 0.00 O ATOM 281 CB CYS A 19 -1.226 4.663 4.461 1.00 0.00 C ATOM 282 SG CYS A 19 -2.839 4.402 5.235 1.00 0.00 S ATOM 0 H CYS A 19 1.352 6.049 3.956 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.136 6.624 5.356 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.369 4.814 3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.629 3.759 4.578 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.030 3.130 5.421 1.00 0.00 H new ATOM 288 N HIS A 20 1.070 4.314 6.175 1.00 0.00 N ATOM 289 CA HIS A 20 1.852 3.824 7.310 1.00 0.00 C ATOM 290 C HIS A 20 3.321 3.609 6.945 1.00 0.00 C ATOM 291 O HIS A 20 4.115 3.174 7.779 1.00 0.00 O ATOM 292 CB HIS A 20 1.253 2.519 7.834 1.00 0.00 C ATOM 293 CG HIS A 20 -0.065 2.700 8.520 1.00 0.00 C ATOM 294 ND1 HIS A 20 -1.228 2.098 8.087 1.00 0.00 N ATOM 295 CD2 HIS A 20 -0.403 3.423 9.614 1.00 0.00 C ATOM 296 CE1 HIS A 20 -2.224 2.444 8.884 1.00 0.00 C ATOM 297 NE2 HIS A 20 -1.749 3.246 9.819 1.00 0.00 N ATOM 0 H HIS A 20 1.126 3.734 5.338 1.00 0.00 H new ATOM 0 HA HIS A 20 1.812 4.587 8.087 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.128 1.826 7.002 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.955 2.059 8.529 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.307 1.482 7.278 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.262 4.026 10.214 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.251 2.125 8.787 1.00 0.00 H new ATOM 306 N GLY A 21 3.681 3.914 5.703 1.00 0.00 N ATOM 307 CA GLY A 21 5.054 3.743 5.267 1.00 0.00 C ATOM 308 C GLY A 21 6.042 4.498 6.136 1.00 0.00 C ATOM 309 O GLY A 21 7.212 4.126 6.223 1.00 0.00 O ATOM 0 H GLY A 21 3.047 4.276 4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.305 2.682 5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.149 4.084 4.236 1.00 0.00 H new ATOM 313 N ARG A 22 5.571 5.561 6.780 1.00 0.00 N ATOM 314 CA ARG A 22 6.422 6.368 7.647 1.00 0.00 C ATOM 315 C ARG A 22 7.000 5.525 8.781 1.00 0.00 C ATOM 316 O ARG A 22 6.623 4.338 8.884 1.00 0.00 O ATOM 317 CB ARG A 22 5.632 7.548 8.219 1.00 0.00 C ATOM 318 CG ARG A 22 6.031 8.890 7.627 1.00 0.00 C ATOM 319 CD ARG A 22 6.336 9.912 8.712 1.00 0.00 C ATOM 320 NE ARG A 22 5.305 9.936 9.747 1.00 0.00 N ATOM 321 CZ ARG A 22 5.484 10.457 10.959 1.00 0.00 C ATOM 322 NH1 ARG A 22 6.650 10.998 11.292 1.00 0.00 N ATOM 323 NH2 ARG A 22 4.494 10.438 11.841 1.00 0.00 N ATOM 324 OXT ARG A 22 7.822 6.059 9.555 1.00 0.00 O ATOM 0 H ARG A 22 4.605 5.883 6.718 1.00 0.00 H new ATOM 0 HA ARG A 22 7.248 6.752 7.049 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.569 7.383 8.042 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.774 7.580 9.299 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.907 8.762 6.991 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.227 9.262 6.992 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.300 9.682 9.166 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.423 10.902 8.264 1.00 0.00 H new ATOM 0 HE ARG A 22 4.395 9.530 9.528 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.415 11.016 10.618 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.781 11.396 12.222 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.596 10.024 11.591 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.631 10.837 12.770 1.00 0.00 H new TER 338 ARG A 22