USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 CYS SG : rot 70:sc= -0.187 USER MOD Set 1.2: A 10 CYS SG : rot -145:sc= 0.0997 USER MOD Set 1.3: A 14 ASN : amide:sc= 1.93 K(o=2.5,f=-8.6!) USER MOD Set 1.4: A 21 CYS SG : rot 178:sc= 0.987 USER MOD Set 1.5: A 24 CYS SG : rot -53:sc= -0.331 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.194 K(o=-0.19,f=-2.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLU A 3 3.674 -2.940 -4.423 1.00 -0.73 N ATOM 50 CA GLU A 3 4.774 -2.770 -5.367 1.00 0.36 C ATOM 51 C GLU A 3 4.355 -1.821 -6.472 1.00 0.57 C ATOM 52 O GLU A 3 4.290 -2.213 -7.627 1.00 -0.57 O ATOM 53 CB GLU A 3 5.255 -4.172 -5.852 1.00 0.00 C ATOM 54 CG GLU A 3 6.772 -4.279 -6.186 1.00 -0.11 C ATOM 55 CD GLU A 3 7.079 -4.810 -7.570 1.00 0.91 C ATOM 56 OE1 GLU A 3 6.262 -4.645 -8.520 1.00 -0.90 O ATOM 57 OE2 GLU A 3 8.181 -5.401 -7.731 1.00 -0.90 O ATOM 0 HA GLU A 3 5.639 -2.303 -4.896 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.017 -4.905 -5.081 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.685 -4.446 -6.740 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.224 -3.292 -6.082 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.248 -4.927 -5.449 1.00 -0.11 H new ATOM 64 N ASP A 4 4.071 -0.540 -6.142 1.00 -0.73 N ATOM 65 CA ASP A 4 3.654 0.405 -7.178 1.00 0.36 C ATOM 66 C ASP A 4 4.067 1.804 -6.776 1.00 0.57 C ATOM 67 O ASP A 4 4.534 1.963 -5.659 1.00 -0.57 O ATOM 68 CB ASP A 4 2.117 0.361 -7.355 1.00 -0.11 C ATOM 69 CG ASP A 4 1.561 -1.022 -7.546 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.337 -1.706 -6.511 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.307 -1.416 -8.715 1.00 -0.90 O ATOM 0 H ASP A 4 4.123 -0.156 -5.198 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.130 0.131 -8.119 1.00 0.36 H new ATOM 0 HB2 ASP A 4 1.648 0.812 -6.480 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 1.843 0.973 -8.214 1.00 -0.11 H new ATOM 76 N TRP A 5 3.908 2.818 -7.657 1.00 -0.73 N ATOM 77 CA TRP A 5 4.255 4.194 -7.300 1.00 0.36 C ATOM 78 C TRP A 5 3.277 5.154 -7.928 1.00 0.57 C ATOM 79 O TRP A 5 2.598 4.747 -8.855 1.00 -0.57 O ATOM 80 CB TRP A 5 5.686 4.533 -7.775 1.00 0.18 C ATOM 81 CG TRP A 5 5.888 4.151 -9.217 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.447 3.016 -9.656 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.523 4.934 -10.444 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.475 2.992 -10.962 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.972 4.133 -11.476 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.904 6.161 -10.673 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.895 4.533 -12.804 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.766 6.540 -12.008 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.304 5.776 -13.047 1.00 -0.15 C ATOM 0 H TRP A 5 3.547 2.703 -8.604 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.210 4.288 -6.215 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.870 5.600 -7.650 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.412 4.009 -7.153 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.823 2.229 -9.019 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.830 2.214 -11.518 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.551 6.783 -9.863 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 6.272 3.916 -13.606 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.230 7.447 -12.245 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 5.262 6.154 -14.058 1.00 -0.15 H new ATOM 100 N LEU A 6 3.197 6.414 -7.435 1.00 -0.73 N ATOM 101 CA LEU A 6 2.205 7.362 -7.936 1.00 0.36 C ATOM 102 C LEU A 6 2.862 8.354 -8.862 1.00 0.57 C ATOM 103 O LEU A 6 3.909 8.870 -8.504 1.00 -0.57 O ATOM 104 CB LEU A 6 1.558 8.180 -6.793 1.00 0.00 C ATOM 105 CG LEU A 6 0.830 7.274 -5.758 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.678 7.061 -4.476 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.542 7.883 -5.375 1.00 0.00 C ATOM 0 H LEU A 6 3.803 6.782 -6.702 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.443 6.774 -8.447 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.327 8.762 -6.285 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.847 8.890 -7.215 1.00 0.00 H new ATOM 0 HG LEU A 6 0.681 6.303 -6.231 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.132 6.423 -3.781 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.623 6.586 -4.740 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.875 8.024 -4.006 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.037 7.237 -4.651 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.393 8.870 -4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.163 7.971 -6.267 1.00 0.00 H new ATOM 119 N CYS A 7 2.292 8.628 -10.054 1.00 -0.73 N ATOM 120 CA CYS A 7 2.957 9.548 -10.970 1.00 0.36 C ATOM 121 C CYS A 7 2.952 10.959 -10.445 1.00 0.57 C ATOM 122 O CYS A 7 2.047 11.317 -9.712 1.00 -0.57 O ATOM 123 CB CYS A 7 2.267 9.484 -12.358 1.00 0.05 C ATOM 124 SG CYS A 7 3.015 10.546 -13.634 1.00 -1.05 S ATOM 0 H CYS A 7 1.410 8.239 -10.386 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.999 9.242 -11.065 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.284 8.452 -12.709 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.220 9.764 -12.241 1.00 0.05 H new ATOM 0 HG CYS A 7 4.178 10.071 -13.967 1.00 -1.05 H new ATOM 129 N ASN A 8 3.955 11.778 -10.841 1.00 -0.73 N ATOM 130 CA ASN A 8 4.018 13.167 -10.393 1.00 0.36 C ATOM 131 C ASN A 8 3.376 14.091 -11.413 1.00 0.57 C ATOM 132 O ASN A 8 3.747 15.252 -11.491 1.00 -0.57 O ATOM 133 CB ASN A 8 5.499 13.545 -10.094 1.00 0.06 C ATOM 134 CG ASN A 8 5.659 13.992 -8.663 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.487 15.167 -8.389 1.00 -0.57 O ATOM 136 ND2 ASN A 8 5.988 13.082 -7.725 1.00 -0.80 N ATOM 0 H ASN A 8 4.715 11.496 -11.460 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.449 13.284 -9.471 1.00 0.36 H new ATOM 0 HB2 ASN A 8 6.144 12.687 -10.286 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.819 14.341 -10.766 1.00 0.06 H new ATOM 0 HD21 ASN A 8 6.100 13.369 -6.753 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 6.125 12.106 -7.987 1.00 -0.80 H new ATOM 143 N LYS A 9 2.405 13.584 -12.204 1.00 -0.73 N ATOM 144 CA LYS A 9 1.741 14.372 -13.241 1.00 0.36 C ATOM 145 C LYS A 9 0.264 14.057 -13.279 1.00 0.57 C ATOM 146 O LYS A 9 -0.523 14.987 -13.223 1.00 -0.57 O ATOM 147 CB LYS A 9 2.335 14.095 -14.647 1.00 0.00 C ATOM 148 CG LYS A 9 3.875 14.202 -14.704 1.00 0.00 C ATOM 149 CD LYS A 9 4.428 15.641 -14.485 1.00 0.00 C ATOM 150 CE LYS A 9 5.848 15.675 -13.850 1.00 0.50 C ATOM 151 NZ LYS A 9 6.130 16.912 -13.089 1.00 -0.85 N ATOM 0 H LYS A 9 2.068 12.624 -12.135 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.900 15.421 -12.989 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.037 13.096 -14.967 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.904 14.799 -15.359 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.301 13.543 -13.948 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.217 13.838 -15.673 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.456 16.160 -15.443 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.740 16.192 -13.844 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.960 14.817 -13.187 1.00 0.50 H new ATOM 0 HE3 LYS A 9 6.592 15.567 -14.639 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 7.091 16.866 -12.695 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 6.055 17.734 -13.722 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 5.443 17.007 -12.314 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.137 12.770 -13.368 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.548 12.415 -13.260 1.00 0.36 C ATOM 167 C CYS A 10 -1.850 11.702 -11.956 1.00 0.57 C ATOM 168 O CYS A 10 -2.999 11.346 -11.752 1.00 -0.57 O ATOM 169 CB CYS A 10 -1.908 11.540 -14.482 1.00 0.05 C ATOM 170 SG CYS A 10 -0.931 10.027 -14.388 1.00 -1.05 S ATOM 0 H CYS A 10 0.492 11.980 -13.512 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.158 13.319 -13.254 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -2.973 11.307 -14.484 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.697 12.074 -15.409 1.00 0.05 H new ATOM 0 HG CYS A 10 -0.607 9.644 -15.587 1.00 -1.05 H new ATOM 175 N CYS A 11 -0.877 11.477 -11.039 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.195 10.830 -9.768 1.00 0.36 C ATOM 177 C CYS A 11 -1.659 9.400 -9.932 1.00 0.57 C ATOM 178 O CYS A 11 -2.265 8.863 -9.018 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.208 11.710 -8.988 1.00 0.23 C ATOM 180 SG CYS A 11 -1.694 11.945 -7.253 1.00 -0.41 S ATOM 0 H CYS A 11 0.104 11.730 -11.161 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.280 10.751 -9.181 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.300 12.680 -9.476 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.193 11.245 -9.017 1.00 0.23 H new ATOM 0 HG CYS A 11 -2.567 12.687 -6.639 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.383 8.758 -11.085 1.00 -0.73 N ATOM 187 CA LEU A 12 -1.879 7.412 -11.322 1.00 0.36 C ATOM 188 C LEU A 12 -0.914 6.395 -10.778 1.00 0.57 C ATOM 189 O LEU A 12 0.289 6.589 -10.881 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.105 7.224 -12.838 1.00 0.00 C ATOM 191 CG LEU A 12 -2.916 5.969 -13.264 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.102 4.647 -13.240 1.00 0.00 C ATOM 193 CD2 LEU A 12 -4.299 5.854 -12.574 1.00 0.00 C ATOM 0 H LEU A 12 -0.829 9.151 -11.846 1.00 -0.73 H new ATOM 0 HA LEU A 12 -2.827 7.267 -10.804 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.617 8.108 -13.219 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.131 7.184 -13.326 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.137 6.138 -14.318 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.741 3.820 -13.550 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.256 4.728 -13.923 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.736 4.463 -12.230 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.805 4.954 -12.922 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.163 5.800 -11.494 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.902 6.728 -12.820 1.00 0.00 H new ATOM 205 N ASN A 13 -1.460 5.312 -10.188 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.625 4.303 -9.558 1.00 0.36 C ATOM 207 C ASN A 13 -0.033 3.392 -10.603 1.00 0.57 C ATOM 208 O ASN A 13 -0.809 2.767 -11.306 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.427 3.440 -8.547 1.00 0.06 C ATOM 210 CG ASN A 13 -0.688 3.459 -7.239 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.299 2.758 -7.112 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -1.118 4.262 -6.247 1.00 -0.80 N ATOM 0 H ASN A 13 -2.462 5.127 -10.141 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.164 4.829 -9.021 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.435 3.836 -8.422 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.529 2.418 -8.913 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.613 4.293 -5.361 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.948 4.839 -6.381 1.00 -0.80 H new ATOM 219 N ASN A 14 1.309 3.286 -10.717 1.00 -0.73 N ATOM 220 CA ASN A 14 1.900 2.417 -11.725 1.00 0.36 C ATOM 221 C ASN A 14 2.760 1.340 -11.132 1.00 0.57 C ATOM 222 O ASN A 14 3.351 1.557 -10.088 1.00 -0.57 O ATOM 223 CB ASN A 14 2.816 3.221 -12.665 1.00 0.06 C ATOM 224 CG ASN A 14 1.898 3.961 -13.585 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.438 3.380 -14.559 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.594 5.230 -13.280 1.00 -0.80 N ATOM 0 H ASN A 14 1.980 3.784 -10.132 1.00 -0.73 H new ATOM 0 HA ASN A 14 1.056 1.973 -12.253 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.447 3.910 -12.103 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.482 2.562 -13.222 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.952 5.757 -13.872 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 2.005 5.669 -12.456 1.00 -0.80 H new ATOM 233 N PHE A 15 2.824 0.187 -11.833 1.00 -0.73 N ATOM 234 CA PHE A 15 3.573 -0.950 -11.325 1.00 0.36 C ATOM 235 C PHE A 15 4.980 -0.543 -10.963 1.00 0.57 C ATOM 236 O PHE A 15 5.551 0.327 -11.605 1.00 -0.57 O ATOM 237 CB PHE A 15 3.625 -2.138 -12.330 1.00 0.14 C ATOM 238 CG PHE A 15 2.941 -3.380 -11.756 1.00 -0.14 C ATOM 239 CD1 PHE A 15 1.574 -3.588 -11.968 1.00 -0.15 C ATOM 240 CD2 PHE A 15 3.676 -4.316 -11.024 1.00 -0.15 C ATOM 241 CE1 PHE A 15 0.958 -4.746 -11.492 1.00 -0.15 C ATOM 242 CE2 PHE A 15 3.059 -5.470 -10.541 1.00 -0.15 C ATOM 243 CZ PHE A 15 1.701 -5.690 -10.781 1.00 -0.15 C ATOM 0 H PHE A 15 2.371 0.034 -12.734 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.042 -1.290 -10.436 1.00 0.36 H new ATOM 0 HB2 PHE A 15 3.139 -1.850 -13.262 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.663 -2.369 -12.570 1.00 0.14 H new ATOM 0 HD1 PHE A 15 0.994 -2.850 -12.502 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 4.725 -4.146 -10.832 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 -0.094 -4.912 -11.674 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 3.632 -6.194 -9.981 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.226 -6.589 -10.417 1.00 -0.15 H new ATOM 253 N ARG A 16 5.574 -1.188 -9.941 1.00 -0.73 N ATOM 254 CA ARG A 16 6.960 -0.878 -9.599 1.00 0.36 C ATOM 255 C ARG A 16 7.929 -1.248 -10.691 1.00 0.57 C ATOM 256 O ARG A 16 8.971 -0.625 -10.814 1.00 -0.57 O ATOM 257 CB ARG A 16 7.413 -1.482 -8.245 1.00 0.00 C ATOM 258 CG ARG A 16 7.378 -0.449 -7.091 1.00 0.00 C ATOM 259 CD ARG A 16 8.522 0.587 -7.245 1.00 0.33 C ATOM 260 NE ARG A 16 9.611 0.468 -6.280 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.737 1.132 -6.385 1.00 1.20 C ATOM 262 NH1 ARG A 16 11.004 1.949 -7.375 1.00 -0.97 N ATOM 263 NH2 ARG A 16 11.645 0.978 -5.457 1.00 -0.97 N ATOM 0 H ARG A 16 5.130 -1.900 -9.361 1.00 -0.73 H new ATOM 0 HA ARG A 16 6.977 0.206 -9.489 1.00 0.36 H new ATOM 0 HB2 ARG A 16 6.769 -2.324 -7.993 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.425 -1.874 -8.346 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.416 0.063 -7.084 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.472 -0.962 -6.134 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.938 0.497 -8.249 1.00 0.33 H new ATOM 0 HD3 ARG A 16 8.096 1.587 -7.165 1.00 0.33 H new ATOM 0 HE ARG A 16 9.490 -0.161 -5.486 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.318 2.094 -8.116 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 11.898 2.439 -7.405 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 11.470 0.351 -4.672 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 12.528 1.485 -5.519 1.00 -0.97 H new ATOM 277 N LYS A 17 7.575 -2.255 -11.505 1.00 -0.73 N ATOM 278 CA LYS A 17 8.384 -2.595 -12.669 1.00 0.36 C ATOM 279 C LYS A 17 8.191 -1.622 -13.804 1.00 0.57 C ATOM 280 O LYS A 17 8.899 -1.756 -14.790 1.00 -0.57 O ATOM 281 CB LYS A 17 7.972 -4.022 -13.129 1.00 0.00 C ATOM 282 CG LYS A 17 8.665 -5.058 -12.206 1.00 0.00 C ATOM 283 CD LYS A 17 10.032 -5.514 -12.794 1.00 0.00 C ATOM 284 CE LYS A 17 11.177 -5.491 -11.753 1.00 0.50 C ATOM 285 NZ LYS A 17 12.277 -6.378 -12.185 1.00 -0.85 N ATOM 0 H LYS A 17 6.746 -2.835 -11.376 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.437 -2.552 -12.391 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.889 -4.137 -13.081 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.264 -4.184 -14.166 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.818 -4.623 -11.218 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.016 -5.924 -12.076 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.931 -6.524 -13.192 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.296 -4.866 -13.630 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.547 -4.473 -11.631 1.00 0.50 H new ATOM 0 HE3 LYS A 17 10.801 -5.812 -10.781 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 13.040 -6.354 -11.478 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 11.922 -7.351 -12.279 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 12.645 -6.054 -13.102 1.00 -0.85 H new ATOM 299 N ARG A 18 7.259 -0.648 -13.721 1.00 -0.73 N ATOM 300 CA ARG A 18 7.023 0.197 -14.880 1.00 0.36 C ATOM 301 C ARG A 18 8.138 1.214 -14.955 1.00 0.57 C ATOM 302 O ARG A 18 8.478 1.793 -13.935 1.00 -0.57 O ATOM 303 CB ARG A 18 5.648 0.931 -14.854 1.00 0.00 C ATOM 304 CG ARG A 18 4.798 0.757 -16.144 1.00 0.00 C ATOM 305 CD ARG A 18 3.595 -0.194 -15.902 1.00 0.33 C ATOM 306 NE ARG A 18 2.467 0.521 -15.301 1.00 -0.84 N ATOM 307 CZ ARG A 18 1.274 0.004 -15.126 1.00 1.20 C ATOM 308 NH1 ARG A 18 1.011 -1.255 -15.358 1.00 -0.97 N ATOM 309 NH2 ARG A 18 0.309 0.780 -14.702 1.00 -0.97 N ATOM 0 H ARG A 18 6.689 -0.443 -12.900 1.00 -0.73 H new ATOM 0 HA ARG A 18 7.002 -0.449 -15.758 1.00 0.36 H new ATOM 0 HB2 ARG A 18 5.072 0.567 -14.003 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.822 1.994 -14.689 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.435 1.729 -16.477 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.423 0.360 -16.944 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.285 -0.640 -16.847 1.00 0.33 H new ATOM 0 HD3 ARG A 18 3.900 -1.012 -15.249 1.00 0.33 H new ATOM 0 HE ARG A 18 2.619 1.483 -14.999 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 1.748 -1.877 -15.689 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 0.068 -1.615 -15.208 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 0.492 1.766 -14.515 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 -0.626 0.399 -14.559 1.00 -0.97 H new ATOM 323 N LEU A 19 8.706 1.448 -16.156 1.00 -0.73 N ATOM 324 CA LEU A 19 9.731 2.474 -16.295 1.00 0.36 C ATOM 325 C LEU A 19 9.086 3.829 -16.386 1.00 0.57 C ATOM 326 O LEU A 19 9.743 4.802 -16.058 1.00 -0.57 O ATOM 327 CB LEU A 19 10.538 2.243 -17.596 1.00 0.00 C ATOM 328 CG LEU A 19 11.329 0.903 -17.582 1.00 0.00 C ATOM 329 CD1 LEU A 19 11.904 0.642 -19.001 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.429 0.907 -16.485 1.00 0.00 C ATOM 0 H LEU A 19 8.473 0.950 -17.015 1.00 -0.73 H new ATOM 0 HA LEU A 19 10.389 2.422 -15.428 1.00 0.36 H new ATOM 0 HB2 LEU A 19 9.857 2.249 -18.447 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.234 3.070 -17.739 1.00 0.00 H new ATOM 0 HG LEU A 19 10.657 0.083 -17.327 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.460 -0.295 -19.001 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.086 0.579 -19.719 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.569 1.459 -19.280 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.963 -0.043 -16.502 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.129 1.720 -16.675 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.967 1.047 -15.507 1.00 0.00 H new ATOM 342 N LYS A 20 7.814 3.926 -16.825 1.00 -0.73 N ATOM 343 CA LYS A 20 7.211 5.238 -16.945 1.00 0.36 C ATOM 344 C LYS A 20 5.733 5.121 -16.742 1.00 0.57 C ATOM 345 O LYS A 20 5.207 4.021 -16.767 1.00 -0.57 O ATOM 346 CB LYS A 20 7.516 5.862 -18.329 1.00 0.00 C ATOM 347 CG LYS A 20 6.880 5.061 -19.491 1.00 0.00 C ATOM 348 CD LYS A 20 7.305 5.669 -20.858 1.00 0.00 C ATOM 349 CE LYS A 20 6.174 5.594 -21.915 1.00 0.50 C ATOM 350 NZ LYS A 20 5.996 4.236 -22.472 1.00 -0.85 N ATOM 0 H LYS A 20 7.219 3.140 -17.088 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.634 5.893 -16.183 1.00 0.36 H new ATOM 0 HB2 LYS A 20 7.145 6.887 -18.352 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.595 5.910 -18.473 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.191 4.018 -19.436 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.794 5.075 -19.400 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.596 6.710 -20.715 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.182 5.141 -21.231 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.238 5.921 -21.462 1.00 0.50 H new ATOM 0 HE3 LYS A 20 6.395 6.288 -22.726 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 5.227 4.246 -23.173 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 6.878 3.930 -22.930 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 5.757 3.575 -21.705 1.00 -0.85 H new ATOM 364 N CYS A 21 5.062 6.263 -16.530 1.00 -0.73 N ATOM 365 CA CYS A 21 3.645 6.208 -16.249 1.00 0.36 C ATOM 366 C CYS A 21 2.906 5.567 -17.397 1.00 0.57 C ATOM 367 O CYS A 21 3.054 6.018 -18.519 1.00 -0.57 O ATOM 368 CB CYS A 21 3.171 7.646 -15.973 1.00 0.05 C ATOM 369 SG CYS A 21 1.472 7.501 -15.429 1.00 -1.05 S ATOM 0 H CYS A 21 5.471 7.197 -16.549 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.440 5.591 -15.374 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.787 8.121 -15.210 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.244 8.261 -16.870 1.00 0.05 H new ATOM 0 HG CYS A 21 1.009 8.679 -15.135 1.00 -1.05 H new ATOM 374 N PHE A 22 2.096 4.515 -17.143 1.00 -0.73 N ATOM 375 CA PHE A 22 1.362 3.874 -18.230 1.00 0.36 C ATOM 376 C PHE A 22 0.131 4.662 -18.622 1.00 0.57 C ATOM 377 O PHE A 22 -0.534 4.283 -19.571 1.00 -0.57 O ATOM 378 CB PHE A 22 0.940 2.460 -17.763 1.00 0.14 C ATOM 379 CG PHE A 22 0.977 1.446 -18.906 1.00 -0.14 C ATOM 380 CD1 PHE A 22 2.176 0.794 -19.207 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.175 1.162 -19.642 1.00 -0.15 C ATOM 382 CE1 PHE A 22 2.210 -0.192 -20.194 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.128 0.214 -20.665 1.00 -0.15 C ATOM 384 CZ PHE A 22 1.060 -0.470 -20.934 1.00 -0.15 C ATOM 0 H PHE A 22 1.943 4.109 -16.220 1.00 -0.73 H new ATOM 0 HA PHE A 22 2.010 3.823 -19.105 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.603 2.129 -16.963 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.067 2.501 -17.347 1.00 0.14 H new ATOM 0 HD1 PHE A 22 3.079 1.054 -18.674 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.100 1.674 -19.420 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 3.122 -0.738 -20.384 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.012 0.009 -21.250 1.00 -0.15 H new ATOM 0 HZ PHE A 22 1.088 -1.215 -21.716 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.189 5.750 -17.887 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.372 6.554 -18.150 1.00 0.36 C ATOM 396 C ARG A 23 -1.009 7.782 -18.953 1.00 0.57 C ATOM 397 O ARG A 23 -1.466 7.889 -20.079 1.00 -0.57 O ATOM 398 CB ARG A 23 -1.990 6.982 -16.791 1.00 0.00 C ATOM 399 CG ARG A 23 -3.524 7.181 -16.900 1.00 0.00 C ATOM 400 CD ARG A 23 -4.092 8.189 -15.856 1.00 0.33 C ATOM 401 NE ARG A 23 -4.652 9.406 -16.435 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.428 10.230 -15.770 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.724 10.092 -14.502 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -5.936 11.251 -16.414 1.00 -0.97 N ATOM 0 H ARG A 23 0.371 6.082 -17.102 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.090 5.968 -18.724 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -1.773 6.225 -16.037 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.525 7.909 -16.455 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.767 7.532 -17.903 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.018 6.218 -16.771 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.865 7.690 -15.271 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -3.296 8.464 -15.164 1.00 0.33 H new ATOM 0 HE ARG A 23 -4.429 9.628 -17.405 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -5.344 9.307 -13.972 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -6.334 10.769 -14.044 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -5.725 11.387 -17.403 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.543 11.910 -15.927 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.200 8.722 -18.407 1.00 -0.73 N ATOM 419 CA CYS A 24 0.155 9.913 -19.159 1.00 0.36 C ATOM 420 C CYS A 24 1.336 9.587 -20.039 1.00 0.57 C ATOM 421 O CYS A 24 1.581 10.338 -20.970 1.00 -0.57 O ATOM 422 CB CYS A 24 0.390 11.132 -18.220 1.00 0.05 C ATOM 423 SG CYS A 24 1.859 11.066 -17.144 1.00 -1.05 S ATOM 0 H CYS A 24 0.202 8.667 -17.471 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.671 10.216 -19.803 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.460 12.028 -18.837 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.490 11.249 -17.587 1.00 0.05 H new ATOM 0 HG CYS A 24 1.853 9.955 -16.469 1.00 -1.05 H new ATOM 428 N GLY A 25 2.089 8.491 -19.777 1.00 -0.73 N ATOM 429 CA GLY A 25 3.255 8.189 -20.593 1.00 0.36 C ATOM 430 C GLY A 25 4.508 8.745 -19.963 1.00 0.57 C ATOM 431 O GLY A 25 5.581 8.216 -20.199 1.00 -0.57 O ATOM 0 H GLY A 25 1.905 7.827 -19.025 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.351 7.110 -20.713 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.126 8.610 -21.590 1.00 0.36 H new ATOM 435 N ALA A 26 4.398 9.837 -19.182 1.00 -0.73 N ATOM 436 CA ALA A 26 5.581 10.506 -18.670 1.00 0.36 C ATOM 437 C ALA A 26 6.289 9.677 -17.628 1.00 0.57 C ATOM 438 O ALA A 26 5.671 8.847 -16.983 1.00 -0.57 O ATOM 439 CB ALA A 26 5.206 11.870 -18.046 1.00 0.00 C ATOM 0 H ALA A 26 3.512 10.259 -18.903 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.252 10.652 -19.517 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.105 12.357 -17.668 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.743 12.502 -18.804 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.505 11.715 -17.226 1.00 0.00 H new ATOM 445 N ASP A 27 7.606 9.887 -17.446 1.00 -0.73 N ATOM 446 CA ASP A 27 8.331 9.057 -16.497 1.00 0.36 C ATOM 447 C ASP A 27 7.909 9.356 -15.082 1.00 0.57 C ATOM 448 O ASP A 27 7.446 10.455 -14.820 1.00 -0.57 O ATOM 449 CB ASP A 27 9.860 9.170 -16.690 1.00 -0.11 C ATOM 450 CG ASP A 27 10.537 7.914 -16.221 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.497 7.655 -14.989 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.101 7.187 -17.084 1.00 -0.90 O ATOM 0 H ASP A 27 8.161 10.596 -17.926 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.071 8.018 -16.697 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.089 9.344 -17.741 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.242 10.027 -16.134 1.00 -0.11 H new ATOM 457 N LYS A 28 8.086 8.407 -14.142 1.00 -0.73 N ATOM 458 CA LYS A 28 7.790 8.701 -12.745 1.00 0.36 C ATOM 459 C LYS A 28 8.589 9.889 -12.257 1.00 0.57 C ATOM 460 O LYS A 28 8.151 10.523 -11.311 1.00 -0.57 O ATOM 461 CB LYS A 28 8.114 7.505 -11.813 1.00 0.00 C ATOM 462 CG LYS A 28 9.539 6.930 -12.029 1.00 0.00 C ATOM 463 CD LYS A 28 10.223 6.533 -10.707 1.00 0.00 C ATOM 464 CE LYS A 28 9.530 5.321 -10.045 1.00 0.50 C ATOM 465 NZ LYS A 28 10.222 5.007 -8.779 1.00 -0.85 N ATOM 0 H LYS A 28 8.422 7.462 -14.325 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.722 8.914 -12.706 1.00 0.36 H new ATOM 0 HB2 LYS A 28 8.011 7.823 -10.776 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.382 6.715 -11.979 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.480 6.058 -12.680 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.152 7.671 -12.543 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.270 6.295 -10.896 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.208 7.380 -10.021 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.480 5.544 -9.855 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.557 4.460 -10.713 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.763 4.192 -8.325 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.218 4.779 -8.975 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.174 5.829 -8.144 1.00 -0.85 H new ATOM 479 N PHE A 29 9.752 10.195 -12.880 1.00 -0.73 N ATOM 480 CA PHE A 29 10.556 11.339 -12.466 1.00 0.36 C ATOM 481 C PHE A 29 10.513 12.433 -13.506 1.00 0.57 C ATOM 482 O PHE A 29 11.337 13.332 -13.455 1.00 -0.57 O ATOM 483 CB PHE A 29 12.012 10.861 -12.218 1.00 0.14 C ATOM 484 CG PHE A 29 12.440 11.127 -10.772 1.00 -0.14 C ATOM 485 CD1 PHE A 29 12.496 12.440 -10.294 1.00 -0.15 C ATOM 486 CD2 PHE A 29 12.781 10.068 -9.925 1.00 -0.15 C ATOM 487 CE1 PHE A 29 12.894 12.693 -8.981 1.00 -0.15 C ATOM 488 CE2 PHE A 29 13.198 10.323 -8.618 1.00 -0.15 C ATOM 489 CZ PHE A 29 13.254 11.635 -8.144 1.00 -0.15 C ATOM 0 H PHE A 29 10.140 9.665 -13.660 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.150 11.756 -11.544 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.090 9.795 -12.434 1.00 0.14 H new ATOM 0 HB3 PHE A 29 12.688 11.375 -12.901 1.00 0.14 H new ATOM 0 HD1 PHE A 29 12.230 13.261 -10.943 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 12.722 9.051 -10.283 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 12.924 13.708 -8.612 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 13.478 9.504 -7.972 1.00 -0.15 H new ATOM 0 HZ PHE A 29 13.575 11.831 -7.132 1.00 -0.15 H new ATOM 499 N ASP A 30 9.561 12.390 -14.458 1.00 -0.73 N ATOM 500 CA ASP A 30 9.476 13.451 -15.452 1.00 0.36 C ATOM 501 C ASP A 30 8.050 13.568 -15.919 1.00 0.57 C ATOM 502 O ASP A 30 7.806 13.979 -17.040 1.00 -0.57 O ATOM 503 CB ASP A 30 10.373 13.046 -16.645 1.00 -0.11 C ATOM 504 CG ASP A 30 10.902 14.272 -17.335 1.00 0.91 C ATOM 505 OD1 ASP A 30 10.199 14.831 -18.218 1.00 -0.90 O ATOM 506 OD2 ASP A 30 12.043 14.684 -16.996 1.00 -0.90 O ATOM 0 H ASP A 30 8.864 11.651 -14.551 1.00 -0.73 H new ATOM 0 HA ASP A 30 9.799 14.405 -15.035 1.00 0.36 H new ATOM 0 HB2 ASP A 30 11.202 12.431 -16.294 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 9.803 12.441 -17.349 1.00 -0.11 H new