USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 35 CYS SG : rot 110:sc= 1.6 USER MOD Set 1.2: A 38 CYS SG : rot 18:sc= 0.576 USER MOD Set 1.3: A 51 HIS : no HD1:sc= 0 X(o=1.6,f=1.3) USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.546 K(o=1.6,f=0.78) USER MOD Set 2.1: A 44 SER OG : rot -170:sc= 0.666 USER MOD Set 2.2: A 47 THR OG1 : rot -84:sc= -0.524 USER MOD Set 3.1: A 6 CYS SG : rot -147:sc= 0.325 USER MOD Set 3.2: A 9 CYS SG : rot 132:sc= 0.521 USER MOD Set 3.3: A 22 HIS : no HE2:sc= 0.0969 X(o=2.1,f=1.8) USER MOD Set 3.4: A 25 THR OG1 : rot -71:sc= 1.21 USER MOD Set 3.5: A 26 HIS : no HD1:sc= -0.0148 X(o=2.1,f=2) USER MOD Single : A 5 LYS NZ :NH3+ 158:sc= 0.373 (180deg=0.169) USER MOD Single : A 7 ASN : amide:sc= -0.0563 K(o=-0.056,f=-4.5!) USER MOD Single : A 10 SER OG : rot -4:sc= 0.00218 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.24 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0447 USER MOD Single : A 17 ASN : amide:sc= -0.0945 X(o=-0.095,f=-0.16!) USER MOD Single : A 24 GLN : amide:sc= -0.0146 X(o=-0.015,f=-0.48) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 162:sc= -0.104 (180deg=-0.586) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -80:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.185 16.190 6.172 1.00 0.00 N ATOM 57 CA LYS A 5 -0.776 15.951 6.460 1.00 0.00 C ATOM 58 C LYS A 5 -0.676 14.554 7.066 1.00 0.00 C ATOM 59 O LYS A 5 -1.574 14.133 7.812 1.00 0.00 O ATOM 60 CB LYS A 5 -0.221 17.039 7.428 1.00 0.00 C ATOM 61 CG LYS A 5 1.281 16.893 7.796 1.00 0.00 C ATOM 62 CD LYS A 5 1.851 18.153 8.503 1.00 0.00 C ATOM 63 CE LYS A 5 1.119 18.512 9.810 1.00 0.00 C ATOM 64 NZ LYS A 5 1.268 17.474 10.861 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.174 16.010 5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.374 18.018 6.974 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.807 17.018 8.347 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.409 16.028 8.446 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.855 16.699 6.890 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.907 17.991 8.721 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.793 19.000 7.820 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.503 19.460 10.186 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.060 18.658 9.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.098 17.899 11.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.580 16.712 10.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.231 17.083 10.829 1.00 0.00 H new ATOM 78 N CYS A 6 0.420 13.854 6.740 1.00 0.00 N ATOM 79 CA CYS A 6 0.607 12.428 7.029 1.00 0.00 C ATOM 80 C CYS A 6 0.436 12.109 8.518 1.00 0.00 C ATOM 81 O CYS A 6 1.308 12.411 9.301 1.00 0.00 O ATOM 82 CB CYS A 6 2.003 11.979 6.564 1.00 0.00 C ATOM 83 SG CYS A 6 2.287 10.208 6.768 1.00 0.00 S ATOM 0 H CYS A 6 1.216 14.273 6.259 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.164 11.883 6.484 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.131 12.242 5.514 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.759 12.528 7.125 1.00 0.00 H new ATOM 0 HG CYS A 6 3.541 9.998 7.040 1.00 0.00 H new ATOM 88 N ASN A 7 -0.706 11.519 8.904 1.00 0.00 N ATOM 89 CA ASN A 7 -0.981 11.151 10.313 1.00 0.00 C ATOM 90 C ASN A 7 0.078 10.179 10.898 1.00 0.00 C ATOM 91 O ASN A 7 0.239 10.089 12.121 1.00 0.00 O ATOM 92 CB ASN A 7 -2.420 10.572 10.466 1.00 0.00 C ATOM 93 CG ASN A 7 -2.758 9.383 9.555 1.00 0.00 C ATOM 94 OD1 ASN A 7 -1.888 8.663 9.077 1.00 0.00 O ATOM 95 ND2 ASN A 7 -4.042 9.145 9.344 1.00 0.00 N ATOM 0 H ASN A 7 -1.461 11.283 8.260 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.913 12.070 10.896 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.560 10.264 11.502 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.136 11.371 10.272 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.326 8.349 8.773 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.748 9.758 9.752 1.00 0.00 H new ATOM 102 N VAL A 8 0.792 9.467 9.998 1.00 0.00 N ATOM 103 CA VAL A 8 1.879 8.539 10.373 1.00 0.00 C ATOM 104 C VAL A 8 3.164 9.322 10.760 1.00 0.00 C ATOM 105 O VAL A 8 3.654 9.194 11.884 1.00 0.00 O ATOM 106 CB VAL A 8 2.203 7.530 9.196 1.00 0.00 C ATOM 107 CG1 VAL A 8 3.194 6.437 9.636 1.00 0.00 C ATOM 108 CG2 VAL A 8 0.914 6.904 8.613 1.00 0.00 C ATOM 0 H VAL A 8 0.630 9.520 8.992 1.00 0.00 H new ATOM 0 HA VAL A 8 1.537 7.968 11.236 1.00 0.00 H new ATOM 0 HB VAL A 8 2.681 8.109 8.406 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.390 5.766 8.800 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.128 6.900 9.956 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.767 5.871 10.464 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.175 6.217 7.808 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.387 6.360 9.397 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.271 7.693 8.223 1.00 0.00 H new ATOM 118 N CYS A 9 3.680 10.150 9.821 1.00 0.00 N ATOM 119 CA CYS A 9 4.962 10.891 10.007 1.00 0.00 C ATOM 120 C CYS A 9 4.722 12.265 10.661 1.00 0.00 C ATOM 121 O CYS A 9 5.404 12.634 11.618 1.00 0.00 O ATOM 122 CB CYS A 9 5.684 11.113 8.651 1.00 0.00 C ATOM 123 SG CYS A 9 5.893 9.638 7.617 1.00 0.00 S ATOM 0 H CYS A 9 3.230 10.326 8.922 1.00 0.00 H new ATOM 0 HA CYS A 9 5.586 10.280 10.659 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.126 11.857 8.082 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.668 11.536 8.850 1.00 0.00 H new ATOM 0 HG CYS A 9 5.509 9.901 6.403 1.00 0.00 H new ATOM 128 N SER A 10 3.777 13.015 10.054 1.00 0.00 N ATOM 129 CA SER A 10 3.348 14.386 10.446 1.00 0.00 C ATOM 130 C SER A 10 4.338 15.466 9.980 1.00 0.00 C ATOM 131 O SER A 10 4.194 16.637 10.345 1.00 0.00 O ATOM 132 CB SER A 10 3.043 14.487 11.967 1.00 0.00 C ATOM 133 OG SER A 10 2.036 13.561 12.339 1.00 0.00 O ATOM 0 H SER A 10 3.266 12.671 9.241 1.00 0.00 H new ATOM 0 HA SER A 10 2.412 14.581 9.922 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.951 14.294 12.539 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.722 15.499 12.212 1.00 0.00 H new ATOM 0 HG SER A 10 1.704 13.101 11.540 1.00 0.00 H new ATOM 139 N ARG A 11 5.318 15.063 9.150 1.00 0.00 N ATOM 140 CA ARG A 11 6.387 15.953 8.654 1.00 0.00 C ATOM 141 C ARG A 11 5.874 17.168 7.855 1.00 0.00 C ATOM 142 O ARG A 11 6.186 18.305 8.223 1.00 0.00 O ATOM 143 CB ARG A 11 7.392 15.140 7.796 1.00 0.00 C ATOM 144 CG ARG A 11 8.183 14.058 8.565 1.00 0.00 C ATOM 145 CD ARG A 11 9.163 14.641 9.591 1.00 0.00 C ATOM 146 NE ARG A 11 10.190 15.493 8.960 1.00 0.00 N ATOM 147 CZ ARG A 11 11.372 15.816 9.502 1.00 0.00 C ATOM 148 NH1 ARG A 11 11.719 15.373 10.703 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 12.199 16.600 8.835 1.00 0.00 N ATOM 0 H ARG A 11 5.392 14.107 8.802 1.00 0.00 H new ATOM 0 HA ARG A 11 6.878 16.360 9.538 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.847 14.661 6.983 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.101 15.832 7.341 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.481 13.399 9.076 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.735 13.445 7.852 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.611 15.225 10.327 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.649 13.827 10.130 1.00 0.00 H new ATOM 0 HE ARG A 11 9.983 15.867 8.034 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.082 14.776 11.230 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.623 15.629 11.100 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.936 16.954 7.915 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.101 16.851 9.239 1.00 0.00 H new ATOM 163 N THR A 12 5.051 16.941 6.802 1.00 0.00 N ATOM 164 CA THR A 12 4.854 17.958 5.738 1.00 0.00 C ATOM 165 C THR A 12 3.832 17.499 4.658 1.00 0.00 C ATOM 166 O THR A 12 3.260 16.403 4.732 1.00 0.00 O ATOM 167 CB THR A 12 6.247 18.314 5.059 1.00 0.00 C ATOM 168 OG1 THR A 12 6.123 19.428 4.157 1.00 0.00 O ATOM 169 CG2 THR A 12 6.864 17.110 4.304 1.00 0.00 C ATOM 0 H THR A 12 4.522 16.080 6.667 1.00 0.00 H new ATOM 0 HA THR A 12 4.440 18.847 6.214 1.00 0.00 H new ATOM 0 HB THR A 12 6.917 18.583 5.875 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.996 19.624 3.757 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.814 17.407 3.859 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.031 16.290 5.002 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.182 16.785 3.519 1.00 0.00 H new ATOM 177 N PHE A 13 3.621 18.411 3.690 1.00 0.00 N ATOM 178 CA PHE A 13 2.915 18.197 2.410 1.00 0.00 C ATOM 179 C PHE A 13 3.191 19.429 1.536 1.00 0.00 C ATOM 180 O PHE A 13 3.417 20.525 2.069 1.00 0.00 O ATOM 181 CB PHE A 13 1.376 17.929 2.529 1.00 0.00 C ATOM 182 CG PHE A 13 0.550 19.019 3.228 1.00 0.00 C ATOM 183 CD1 PHE A 13 0.513 19.115 4.613 1.00 0.00 C ATOM 184 CD2 PHE A 13 -0.219 19.922 2.491 1.00 0.00 C ATOM 185 CE1 PHE A 13 -0.257 20.080 5.242 1.00 0.00 C ATOM 186 CE2 PHE A 13 -0.981 20.888 3.118 1.00 0.00 C ATOM 187 CZ PHE A 13 -1.006 20.963 4.495 1.00 0.00 C ATOM 0 H PHE A 13 3.956 19.370 3.784 1.00 0.00 H new ATOM 0 HA PHE A 13 3.300 17.278 1.968 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.975 17.785 1.526 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.232 16.992 3.067 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.094 18.427 5.209 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.218 19.864 1.413 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.270 20.140 6.320 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.558 21.586 2.529 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.611 21.711 4.986 1.00 0.00 H new ATOM 197 N PHE A 14 3.160 19.264 0.211 1.00 0.00 N ATOM 198 CA PHE A 14 3.315 20.390 -0.737 1.00 0.00 C ATOM 199 C PHE A 14 1.935 21.041 -0.904 1.00 0.00 C ATOM 200 O PHE A 14 1.755 22.252 -0.728 1.00 0.00 O ATOM 201 CB PHE A 14 3.868 19.879 -2.101 1.00 0.00 C ATOM 202 CG PHE A 14 4.079 20.972 -3.163 1.00 0.00 C ATOM 203 CD1 PHE A 14 5.184 21.822 -3.101 1.00 0.00 C ATOM 204 CD2 PHE A 14 3.165 21.161 -4.206 1.00 0.00 C ATOM 205 CE1 PHE A 14 5.380 22.803 -4.055 1.00 0.00 C ATOM 206 CE2 PHE A 14 3.365 22.146 -5.160 1.00 0.00 C ATOM 207 CZ PHE A 14 4.465 22.971 -5.078 1.00 0.00 C ATOM 0 H PHE A 14 3.028 18.359 -0.240 1.00 0.00 H new ATOM 0 HA PHE A 14 4.029 21.121 -0.359 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.818 19.375 -1.926 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.180 19.133 -2.499 1.00 0.00 H new ATOM 0 HD1 PHE A 14 5.896 21.712 -2.296 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.291 20.530 -4.268 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.250 23.440 -4.001 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.658 22.267 -5.968 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.613 23.749 -5.813 1.00 0.00 H new ATOM 217 N SER A 15 0.971 20.174 -1.218 1.00 0.00 N ATOM 218 CA SER A 15 -0.460 20.487 -1.298 1.00 0.00 C ATOM 219 C SER A 15 -1.228 19.199 -0.921 1.00 0.00 C ATOM 220 O SER A 15 -0.594 18.232 -0.456 1.00 0.00 O ATOM 221 CB SER A 15 -0.822 21.015 -2.709 1.00 0.00 C ATOM 222 OG SER A 15 -2.124 21.578 -2.733 1.00 0.00 O ATOM 0 H SER A 15 1.171 19.197 -1.432 1.00 0.00 H new ATOM 0 HA SER A 15 -0.737 21.283 -0.607 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.094 21.766 -3.016 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.763 20.200 -3.430 1.00 0.00 H new ATOM 0 HG SER A 15 -2.323 21.904 -3.636 1.00 0.00 H new ATOM 228 N GLU A 16 -2.569 19.178 -1.082 1.00 0.00 N ATOM 229 CA GLU A 16 -3.382 17.994 -0.733 1.00 0.00 C ATOM 230 C GLU A 16 -2.963 16.791 -1.621 1.00 0.00 C ATOM 231 O GLU A 16 -2.897 15.649 -1.146 1.00 0.00 O ATOM 232 CB GLU A 16 -4.896 18.297 -0.899 1.00 0.00 C ATOM 233 CG GLU A 16 -5.822 17.148 -0.447 1.00 0.00 C ATOM 234 CD GLU A 16 -7.312 17.446 -0.673 1.00 0.00 C ATOM 235 OE1 GLU A 16 -7.813 17.200 -1.789 1.00 0.00 O1- ATOM 236 OE2 GLU A 16 -7.989 17.930 0.260 1.00 0.00 O ATOM 0 H GLU A 16 -3.108 19.962 -1.449 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.205 17.741 0.312 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.141 19.193 -0.328 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.098 18.521 -1.946 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.554 16.240 -0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.654 16.950 0.612 1.00 0.00 H new ATOM 243 N ASN A 17 -2.618 17.090 -2.897 1.00 0.00 N ATOM 244 CA ASN A 17 -2.123 16.085 -3.877 1.00 0.00 C ATOM 245 C ASN A 17 -0.683 15.667 -3.504 1.00 0.00 C ATOM 246 O ASN A 17 -0.286 14.518 -3.708 1.00 0.00 O ATOM 247 CB ASN A 17 -2.178 16.677 -5.327 1.00 0.00 C ATOM 248 CG ASN A 17 -1.884 15.678 -6.471 1.00 0.00 C ATOM 249 OD1 ASN A 17 -1.143 14.711 -6.323 1.00 0.00 O ATOM 250 ND2 ASN A 17 -2.467 15.918 -7.634 1.00 0.00 N ATOM 0 H ASN A 17 -2.674 18.034 -3.279 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.760 15.201 -3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.168 17.104 -5.488 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.463 17.497 -5.392 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.303 15.295 -8.425 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.080 16.726 -7.740 1.00 0.00 H new ATOM 257 N GLY A 18 0.072 16.637 -2.958 1.00 0.00 N ATOM 258 CA GLY A 18 1.437 16.414 -2.475 1.00 0.00 C ATOM 259 C GLY A 18 1.496 15.321 -1.416 1.00 0.00 C ATOM 260 O GLY A 18 2.345 14.424 -1.486 1.00 0.00 O ATOM 0 H GLY A 18 -0.252 17.597 -2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.078 16.142 -3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.831 17.342 -2.061 1.00 0.00 H new ATOM 264 N LEU A 19 0.571 15.391 -0.443 1.00 0.00 N ATOM 265 CA LEU A 19 0.421 14.368 0.592 1.00 0.00 C ATOM 266 C LEU A 19 0.006 13.012 -0.005 1.00 0.00 C ATOM 267 O LEU A 19 0.490 11.980 0.445 1.00 0.00 O ATOM 268 CB LEU A 19 -0.597 14.846 1.667 1.00 0.00 C ATOM 269 CG LEU A 19 -0.505 14.156 3.081 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.238 12.791 3.151 1.00 0.00 C ATOM 271 CD2 LEU A 19 0.977 14.029 3.527 1.00 0.00 C ATOM 0 H LEU A 19 -0.092 16.162 -0.357 1.00 0.00 H new ATOM 0 HA LEU A 19 1.390 14.220 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.470 15.920 1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.603 14.691 1.277 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.030 14.806 3.781 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.134 12.373 4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.295 12.934 2.926 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.801 12.106 2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.023 13.551 4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.525 13.426 2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.425 15.021 3.587 1.00 0.00 H new ATOM 283 N ARG A 20 -0.908 13.036 -0.989 1.00 0.00 N ATOM 284 CA ARG A 20 -1.358 11.814 -1.709 1.00 0.00 C ATOM 285 C ARG A 20 -0.174 11.078 -2.384 1.00 0.00 C ATOM 286 O ARG A 20 -0.096 9.842 -2.345 1.00 0.00 O ATOM 287 CB ARG A 20 -2.442 12.176 -2.759 1.00 0.00 C ATOM 288 CG ARG A 20 -3.756 12.729 -2.162 1.00 0.00 C ATOM 289 CD ARG A 20 -4.528 11.678 -1.352 1.00 0.00 C ATOM 290 NE ARG A 20 -4.916 10.515 -2.165 1.00 0.00 N ATOM 291 CZ ARG A 20 -5.493 9.398 -1.692 1.00 0.00 C ATOM 292 NH1 ARG A 20 -5.714 9.235 -0.391 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -5.852 8.449 -2.535 1.00 0.00 N ATOM 0 H ARG A 20 -1.358 13.892 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.789 11.136 -0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.031 12.915 -3.446 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.671 11.287 -3.347 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.529 13.581 -1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.390 13.097 -2.969 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.913 11.344 -0.516 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.422 12.135 -0.928 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.732 10.560 -3.167 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.444 9.966 0.268 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.153 8.379 -0.052 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.691 8.567 -3.535 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.291 7.597 -2.187 1.00 0.00 H new ATOM 307 N GLU A 21 0.740 11.860 -2.980 1.00 0.00 N ATOM 308 CA GLU A 21 1.981 11.350 -3.586 1.00 0.00 C ATOM 309 C GLU A 21 2.858 10.700 -2.498 1.00 0.00 C ATOM 310 O GLU A 21 3.366 9.588 -2.675 1.00 0.00 O ATOM 311 CB GLU A 21 2.714 12.523 -4.314 1.00 0.00 C ATOM 312 CG GLU A 21 3.861 12.136 -5.292 1.00 0.00 C ATOM 313 CD GLU A 21 5.208 11.781 -4.619 1.00 0.00 C ATOM 314 OE1 GLU A 21 5.954 12.701 -4.244 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.541 10.587 -4.482 1.00 0.00 O1- ATOM 0 H GLU A 21 0.638 12.872 -3.056 1.00 0.00 H new ATOM 0 HA GLU A 21 1.759 10.582 -4.327 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.971 13.094 -4.871 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.125 13.189 -3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.536 11.284 -5.889 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.025 12.965 -5.981 1.00 0.00 H new ATOM 322 N HIS A 22 2.978 11.401 -1.346 1.00 0.00 N ATOM 323 CA HIS A 22 3.753 10.922 -0.188 1.00 0.00 C ATOM 324 C HIS A 22 3.123 9.652 0.421 1.00 0.00 C ATOM 325 O HIS A 22 3.837 8.790 0.898 1.00 0.00 O ATOM 326 CB HIS A 22 3.870 12.021 0.916 1.00 0.00 C ATOM 327 CG HIS A 22 4.446 11.507 2.220 1.00 0.00 C ATOM 328 ND1 HIS A 22 5.758 11.145 2.376 1.00 0.00 N ATOM 329 CD2 HIS A 22 3.831 11.188 3.394 1.00 0.00 C ATOM 330 CE1 HIS A 22 5.898 10.617 3.598 1.00 0.00 C ATOM 331 NE2 HIS A 22 4.758 10.617 4.263 1.00 0.00 N ATOM 0 H HIS A 22 2.540 12.310 -1.198 1.00 0.00 H new ATOM 0 HA HIS A 22 4.751 10.683 -0.555 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.497 12.832 0.545 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.883 12.442 1.105 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.498 11.258 1.683 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.787 11.352 3.616 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.829 10.238 3.991 1.00 0.00 H new ATOM 339 N LEU A 23 1.786 9.558 0.390 1.00 0.00 N ATOM 340 CA LEU A 23 1.010 8.509 1.086 1.00 0.00 C ATOM 341 C LEU A 23 1.376 7.083 0.585 1.00 0.00 C ATOM 342 O LEU A 23 1.188 6.091 1.300 1.00 0.00 O ATOM 343 CB LEU A 23 -0.496 8.793 0.898 1.00 0.00 C ATOM 344 CG LEU A 23 -1.454 7.987 1.818 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.362 8.479 3.279 1.00 0.00 C ATOM 346 CD2 LEU A 23 -2.904 8.028 1.287 1.00 0.00 C ATOM 0 H LEU A 23 1.200 10.215 -0.125 1.00 0.00 H new ATOM 0 HA LEU A 23 1.260 8.536 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.670 9.856 1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.759 8.586 -0.139 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.137 6.944 1.806 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.042 7.898 3.902 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.342 8.354 3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.637 9.533 3.326 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.551 7.455 1.951 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.248 9.062 1.248 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.938 7.596 0.287 1.00 0.00 H new ATOM 358 N GLN A 24 1.932 7.021 -0.640 1.00 0.00 N ATOM 359 CA GLN A 24 2.434 5.788 -1.274 1.00 0.00 C ATOM 360 C GLN A 24 3.641 5.158 -0.529 1.00 0.00 C ATOM 361 O GLN A 24 3.980 4.005 -0.779 1.00 0.00 O ATOM 362 CB GLN A 24 2.795 6.096 -2.737 1.00 0.00 C ATOM 363 CG GLN A 24 1.583 6.468 -3.613 1.00 0.00 C ATOM 364 CD GLN A 24 0.595 5.311 -3.836 1.00 0.00 C ATOM 365 OE1 GLN A 24 0.973 4.139 -3.834 1.00 0.00 O ATOM 366 NE2 GLN A 24 -0.665 5.632 -4.056 1.00 0.00 N ATOM 0 H GLN A 24 2.047 7.846 -1.229 1.00 0.00 H new ATOM 0 HA GLN A 24 1.640 5.043 -1.225 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.513 6.916 -2.759 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.291 5.227 -3.170 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.054 7.300 -3.149 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.941 6.818 -4.581 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.950 6.611 -4.052 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.355 4.901 -4.230 1.00 0.00 H new ATOM 375 N THR A 25 4.269 5.911 0.394 1.00 0.00 N ATOM 376 CA THR A 25 5.351 5.394 1.255 1.00 0.00 C ATOM 377 C THR A 25 4.782 4.414 2.308 1.00 0.00 C ATOM 378 O THR A 25 5.531 3.664 2.934 1.00 0.00 O ATOM 379 CB THR A 25 6.126 6.550 1.971 1.00 0.00 C ATOM 380 OG1 THR A 25 5.220 7.341 2.757 1.00 0.00 O ATOM 381 CG2 THR A 25 6.861 7.465 0.976 1.00 0.00 C ATOM 0 H THR A 25 4.042 6.891 0.564 1.00 0.00 H new ATOM 0 HA THR A 25 6.054 4.866 0.611 1.00 0.00 H new ATOM 0 HB THR A 25 6.872 6.082 2.613 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.644 7.866 2.163 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.383 8.251 1.522 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.582 6.878 0.406 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.139 7.915 0.294 1.00 0.00 H new ATOM 389 N HIS A 26 3.437 4.421 2.467 1.00 0.00 N ATOM 390 CA HIS A 26 2.709 3.590 3.450 1.00 0.00 C ATOM 391 C HIS A 26 1.724 2.649 2.732 1.00 0.00 C ATOM 392 O HIS A 26 0.802 2.115 3.364 1.00 0.00 O ATOM 393 CB HIS A 26 1.964 4.499 4.475 1.00 0.00 C ATOM 394 CG HIS A 26 2.849 5.545 5.082 1.00 0.00 C ATOM 395 ND1 HIS A 26 3.818 5.272 6.018 1.00 0.00 N ATOM 396 CD2 HIS A 26 2.957 6.865 4.805 1.00 0.00 C ATOM 397 CE1 HIS A 26 4.473 6.409 6.261 1.00 0.00 C ATOM 398 NE2 HIS A 26 3.993 7.406 5.551 1.00 0.00 N ATOM 0 H HIS A 26 2.821 5.012 1.908 1.00 0.00 H new ATOM 0 HA HIS A 26 3.427 2.977 3.994 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.124 4.985 3.978 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.548 3.878 5.268 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.334 7.411 4.112 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.296 6.499 6.955 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.315 8.374 5.549 1.00 0.00 H new ATOM 501 N TYR A 33 5.857 -7.973 13.972 1.00 0.00 N ATOM 502 CA TYR A 33 5.846 -8.220 15.418 1.00 0.00 C ATOM 503 C TYR A 33 7.288 -8.248 15.934 1.00 0.00 C ATOM 504 O TYR A 33 8.221 -8.651 15.219 1.00 0.00 O ATOM 505 CB TYR A 33 5.078 -9.528 15.786 1.00 0.00 C ATOM 506 CG TYR A 33 4.390 -9.450 17.167 1.00 0.00 C ATOM 507 CD1 TYR A 33 3.170 -8.789 17.319 1.00 0.00 C ATOM 508 CD2 TYR A 33 4.959 -10.010 18.312 1.00 0.00 C ATOM 509 CE1 TYR A 33 2.553 -8.695 18.552 1.00 0.00 C ATOM 510 CE2 TYR A 33 4.344 -9.920 19.546 1.00 0.00 C ATOM 511 CZ TYR A 33 3.142 -9.265 19.661 1.00 0.00 C ATOM 512 OH TYR A 33 2.517 -9.177 20.888 1.00 0.00 O ATOM 0 HA TYR A 33 5.307 -7.408 15.906 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.327 -9.730 15.022 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.774 -10.367 15.779 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.699 -8.342 16.456 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.904 -10.527 18.231 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.611 -8.176 18.647 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.806 -10.363 20.416 1.00 0.00 H new ATOM 0 HH TYR A 33 3.061 -9.630 21.565 1.00 0.00 H new ATOM 522 N MET A 34 7.446 -7.786 17.176 1.00 0.00 N ATOM 523 CA MET A 34 8.708 -7.775 17.913 1.00 0.00 C ATOM 524 C MET A 34 8.628 -8.871 18.976 1.00 0.00 C ATOM 525 O MET A 34 7.639 -8.931 19.720 1.00 0.00 O ATOM 526 CB MET A 34 8.908 -6.383 18.585 1.00 0.00 C ATOM 527 CG MET A 34 10.153 -6.258 19.486 1.00 0.00 C ATOM 528 SD MET A 34 10.266 -4.663 20.333 1.00 0.00 S ATOM 529 CE MET A 34 8.802 -4.697 21.372 1.00 0.00 C ATOM 0 H MET A 34 6.671 -7.396 17.713 1.00 0.00 H new ATOM 0 HA MET A 34 9.551 -7.956 17.247 1.00 0.00 H new ATOM 0 HB2 MET A 34 8.968 -5.626 17.803 1.00 0.00 H new ATOM 0 HB3 MET A 34 8.024 -6.156 19.181 1.00 0.00 H new ATOM 0 HG2 MET A 34 10.137 -7.056 20.229 1.00 0.00 H new ATOM 0 HG3 MET A 34 11.047 -6.404 18.880 1.00 0.00 H new ATOM 0 HE1 MET A 34 8.901 -3.956 22.165 1.00 0.00 H new ATOM 0 HE2 MET A 34 7.923 -4.468 20.770 1.00 0.00 H new ATOM 0 HE3 MET A 34 8.692 -5.688 21.813 1.00 0.00 H new ATOM 539 N CYS A 35 9.648 -9.737 19.045 1.00 0.00 N ATOM 540 CA CYS A 35 9.684 -10.833 20.026 1.00 0.00 C ATOM 541 C CYS A 35 9.684 -10.287 21.469 1.00 0.00 C ATOM 542 O CYS A 35 10.500 -9.416 21.794 1.00 0.00 O ATOM 543 CB CYS A 35 10.922 -11.698 19.793 1.00 0.00 C ATOM 544 SG CYS A 35 11.174 -12.995 21.044 1.00 0.00 S ATOM 0 H CYS A 35 10.462 -9.700 18.432 1.00 0.00 H new ATOM 0 HA CYS A 35 8.789 -11.440 19.894 1.00 0.00 H new ATOM 0 HB2 CYS A 35 10.845 -12.166 18.812 1.00 0.00 H new ATOM 0 HB3 CYS A 35 11.802 -11.055 19.771 1.00 0.00 H new ATOM 0 HG CYS A 35 10.950 -14.160 20.513 1.00 0.00 H new ATOM 549 N PRO A 36 8.773 -10.784 22.359 1.00 0.00 N ATOM 550 CA PRO A 36 8.732 -10.355 23.779 1.00 0.00 C ATOM 551 C PRO A 36 10.020 -10.725 24.555 1.00 0.00 C ATOM 552 O PRO A 36 10.393 -10.032 25.513 1.00 0.00 O ATOM 553 CB PRO A 36 7.485 -11.095 24.344 1.00 0.00 C ATOM 554 CG PRO A 36 7.285 -12.260 23.425 1.00 0.00 C ATOM 555 CD PRO A 36 7.689 -11.764 22.059 1.00 0.00 C ATOM 0 HA PRO A 36 8.669 -9.271 23.879 1.00 0.00 H new ATOM 0 HB2 PRO A 36 7.651 -11.424 25.370 1.00 0.00 H new ATOM 0 HB3 PRO A 36 6.610 -10.445 24.355 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.894 -13.111 23.730 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.247 -12.592 23.432 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.045 -12.576 21.425 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.855 -11.295 21.538 1.00 0.00 H new ATOM 563 N ILE A 37 10.694 -11.815 24.127 1.00 0.00 N ATOM 564 CA ILE A 37 11.845 -12.373 24.849 1.00 0.00 C ATOM 565 C ILE A 37 13.195 -11.838 24.303 1.00 0.00 C ATOM 566 O ILE A 37 14.025 -11.355 25.086 1.00 0.00 O ATOM 567 CB ILE A 37 11.809 -13.941 24.753 1.00 0.00 C ATOM 568 CG1 ILE A 37 10.374 -14.487 25.086 1.00 0.00 C ATOM 569 CG2 ILE A 37 12.871 -14.581 25.678 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.178 -15.975 24.838 1.00 0.00 C ATOM 0 H ILE A 37 10.453 -12.325 23.277 1.00 0.00 H new ATOM 0 HA ILE A 37 11.772 -12.059 25.890 1.00 0.00 H new ATOM 0 HB ILE A 37 12.049 -14.220 23.727 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.156 -14.277 26.133 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.645 -13.936 24.492 1.00 0.00 H new ATOM 0 HG21 ILE A 37 12.823 -15.666 25.591 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.863 -14.237 25.385 1.00 0.00 H new ATOM 0 HG23 ILE A 37 12.676 -14.291 26.711 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.157 -16.256 25.097 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.359 -16.195 23.786 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.877 -16.542 25.453 1.00 0.00 H new ATOM 582 N CYS A 38 13.426 -11.915 22.964 1.00 0.00 N ATOM 583 CA CYS A 38 14.706 -11.470 22.368 1.00 0.00 C ATOM 584 C CYS A 38 14.548 -10.534 21.138 1.00 0.00 C ATOM 585 O CYS A 38 15.502 -10.329 20.392 1.00 0.00 O ATOM 586 CB CYS A 38 15.590 -12.703 22.066 1.00 0.00 C ATOM 587 SG CYS A 38 15.048 -13.867 20.753 1.00 0.00 S ATOM 0 H CYS A 38 12.751 -12.276 22.290 1.00 0.00 H new ATOM 0 HA CYS A 38 15.205 -10.844 23.107 1.00 0.00 H new ATOM 0 HB2 CYS A 38 16.583 -12.342 21.800 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.694 -13.271 22.990 1.00 0.00 H new ATOM 0 HG CYS A 38 14.167 -13.286 19.994 1.00 0.00 H new ATOM 592 N GLY A 39 13.332 -9.985 20.958 1.00 0.00 N ATOM 593 CA GLY A 39 13.033 -8.786 20.127 1.00 0.00 C ATOM 594 C GLY A 39 13.673 -8.620 18.735 1.00 0.00 C ATOM 595 O GLY A 39 14.003 -7.491 18.354 1.00 0.00 O ATOM 0 H GLY A 39 12.497 -10.371 21.399 1.00 0.00 H new ATOM 0 HA2 GLY A 39 11.952 -8.751 19.990 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.309 -7.910 20.715 1.00 0.00 H new ATOM 599 N GLU A 40 13.843 -9.706 17.970 1.00 0.00 N ATOM 600 CA GLU A 40 14.142 -9.608 16.531 1.00 0.00 C ATOM 601 C GLU A 40 12.845 -9.378 15.724 1.00 0.00 C ATOM 602 O GLU A 40 11.735 -9.709 16.185 1.00 0.00 O ATOM 603 CB GLU A 40 14.907 -10.854 16.026 1.00 0.00 C ATOM 604 CG GLU A 40 14.205 -12.207 16.249 1.00 0.00 C ATOM 605 CD GLU A 40 14.442 -12.830 17.634 1.00 0.00 C ATOM 606 OE1 GLU A 40 15.443 -13.546 17.809 1.00 0.00 O ATOM 607 OE2 GLU A 40 13.627 -12.615 18.549 1.00 0.00 O1- ATOM 0 H GLU A 40 13.779 -10.662 18.320 1.00 0.00 H new ATOM 0 HA GLU A 40 14.794 -8.748 16.379 1.00 0.00 H new ATOM 0 HB2 GLU A 40 15.094 -10.735 14.959 1.00 0.00 H new ATOM 0 HB3 GLU A 40 15.879 -10.885 16.518 1.00 0.00 H new ATOM 0 HG2 GLU A 40 13.133 -12.074 16.104 1.00 0.00 H new ATOM 0 HG3 GLU A 40 14.545 -12.908 15.487 1.00 0.00 H new ATOM 614 N ARG A 41 13.005 -8.789 14.523 1.00 0.00 N ATOM 615 CA ARG A 41 11.889 -8.369 13.656 1.00 0.00 C ATOM 616 C ARG A 41 11.369 -9.547 12.817 1.00 0.00 C ATOM 617 O ARG A 41 12.153 -10.213 12.133 1.00 0.00 O ATOM 618 CB ARG A 41 12.358 -7.230 12.694 1.00 0.00 C ATOM 619 CG ARG A 41 12.950 -5.977 13.385 1.00 0.00 C ATOM 620 CD ARG A 41 13.463 -4.930 12.374 1.00 0.00 C ATOM 621 NE ARG A 41 14.117 -3.784 13.035 1.00 0.00 N ATOM 622 CZ ARG A 41 14.809 -2.817 12.405 1.00 0.00 C ATOM 623 NH1 ARG A 41 14.942 -2.827 11.080 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 15.373 -1.845 13.107 1.00 0.00 N ATOM 0 H ARG A 41 13.922 -8.590 14.124 1.00 0.00 H new ATOM 0 HA ARG A 41 11.085 -8.008 14.297 1.00 0.00 H new ATOM 0 HB2 ARG A 41 13.107 -7.637 12.015 1.00 0.00 H new ATOM 0 HB3 ARG A 41 11.509 -6.921 12.084 1.00 0.00 H new ATOM 0 HG2 ARG A 41 12.189 -5.522 14.019 1.00 0.00 H new ATOM 0 HG3 ARG A 41 13.769 -6.279 14.037 1.00 0.00 H new ATOM 0 HD2 ARG A 41 14.169 -5.403 11.691 1.00 0.00 H new ATOM 0 HD3 ARG A 41 12.628 -4.571 11.772 1.00 0.00 H new ATOM 0 HE ARG A 41 14.038 -3.720 14.050 1.00 0.00 H new ATOM 0 HH11 ARG A 41 14.517 -3.574 10.530 1.00 0.00 H new ATOM 0 HH12 ARG A 41 15.469 -2.088 10.615 1.00 0.00 H new ATOM 0 HH21 ARG A 41 15.282 -1.831 14.123 1.00 0.00 H new ATOM 0 HH22 ARG A 41 15.898 -1.111 12.632 1.00 0.00 H new ATOM 638 N PHE A 42 10.052 -9.810 12.883 1.00 0.00 N ATOM 639 CA PHE A 42 9.369 -10.758 11.973 1.00 0.00 C ATOM 640 C PHE A 42 8.273 -10.033 11.176 1.00 0.00 C ATOM 641 O PHE A 42 7.591 -9.168 11.729 1.00 0.00 O ATOM 642 CB PHE A 42 8.788 -11.966 12.750 1.00 0.00 C ATOM 643 CG PHE A 42 9.869 -12.966 13.169 1.00 0.00 C ATOM 644 CD1 PHE A 42 10.523 -12.849 14.385 1.00 0.00 C ATOM 645 CD2 PHE A 42 10.249 -14.003 12.314 1.00 0.00 C ATOM 646 CE1 PHE A 42 11.515 -13.737 14.739 1.00 0.00 C ATOM 647 CE2 PHE A 42 11.240 -14.893 12.670 1.00 0.00 C ATOM 648 CZ PHE A 42 11.878 -14.758 13.885 1.00 0.00 C ATOM 0 H PHE A 42 9.430 -9.375 13.564 1.00 0.00 H new ATOM 0 HA PHE A 42 10.106 -11.148 11.271 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.266 -11.607 13.637 1.00 0.00 H new ATOM 0 HB3 PHE A 42 8.049 -12.473 12.129 1.00 0.00 H new ATOM 0 HD1 PHE A 42 10.252 -12.053 15.063 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.758 -14.109 11.358 1.00 0.00 H new ATOM 0 HE1 PHE A 42 12.012 -13.633 15.692 1.00 0.00 H new ATOM 0 HE2 PHE A 42 11.516 -15.693 11.999 1.00 0.00 H new ATOM 0 HZ PHE A 42 12.659 -15.449 14.167 1.00 0.00 H new ATOM 658 N PRO A 43 8.087 -10.384 9.856 1.00 0.00 N ATOM 659 CA PRO A 43 7.139 -9.685 8.945 1.00 0.00 C ATOM 660 C PRO A 43 5.653 -9.914 9.277 1.00 0.00 C ATOM 661 O PRO A 43 4.789 -9.315 8.634 1.00 0.00 O ATOM 662 CB PRO A 43 7.477 -10.290 7.559 1.00 0.00 C ATOM 663 CG PRO A 43 8.001 -11.652 7.864 1.00 0.00 C ATOM 664 CD PRO A 43 8.795 -11.488 9.137 1.00 0.00 C ATOM 0 HA PRO A 43 7.257 -8.604 9.017 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.595 -10.338 6.921 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.218 -9.688 7.033 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.189 -12.367 7.995 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.627 -12.025 7.053 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.805 -12.406 9.724 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.834 -11.230 8.931 1.00 0.00 H new ATOM 672 N SER A 44 5.356 -10.799 10.249 1.00 0.00 N ATOM 673 CA SER A 44 3.967 -11.106 10.635 1.00 0.00 C ATOM 674 C SER A 44 3.878 -11.600 12.085 1.00 0.00 C ATOM 675 O SER A 44 4.887 -11.946 12.721 1.00 0.00 O ATOM 676 CB SER A 44 3.372 -12.175 9.677 1.00 0.00 C ATOM 677 OG SER A 44 4.164 -13.353 9.650 1.00 0.00 O ATOM 0 H SER A 44 6.059 -11.313 10.780 1.00 0.00 H new ATOM 0 HA SER A 44 3.390 -10.184 10.558 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.359 -12.424 9.994 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.299 -11.762 8.671 1.00 0.00 H new ATOM 0 HG SER A 44 3.855 -13.938 8.927 1.00 0.00 H new ATOM 683 N LEU A 45 2.627 -11.650 12.566 1.00 0.00 N ATOM 684 CA LEU A 45 2.255 -12.257 13.864 1.00 0.00 C ATOM 685 C LEU A 45 1.908 -13.749 13.599 1.00 0.00 C ATOM 686 O LEU A 45 0.903 -14.286 14.077 1.00 0.00 O ATOM 687 CB LEU A 45 1.049 -11.452 14.491 1.00 0.00 C ATOM 688 CG LEU A 45 0.985 -11.322 16.057 1.00 0.00 C ATOM 689 CD1 LEU A 45 -0.243 -10.491 16.500 1.00 0.00 C ATOM 690 CD2 LEU A 45 1.005 -12.685 16.777 1.00 0.00 C ATOM 0 H LEU A 45 1.829 -11.265 12.060 1.00 0.00 H new ATOM 0 HA LEU A 45 3.071 -12.212 14.586 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.065 -10.446 14.072 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.124 -11.921 14.156 1.00 0.00 H new ATOM 0 HG LEU A 45 1.892 -10.795 16.354 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.260 -10.419 17.587 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.180 -9.491 16.071 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.155 -10.977 16.154 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.959 -12.528 17.855 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.147 -13.277 16.459 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.924 -13.215 16.527 1.00 0.00 H new ATOM 702 N LEU A 46 2.802 -14.406 12.849 1.00 0.00 N ATOM 703 CA LEU A 46 2.660 -15.795 12.392 1.00 0.00 C ATOM 704 C LEU A 46 4.060 -16.404 12.400 1.00 0.00 C ATOM 705 O LEU A 46 4.294 -17.431 13.031 1.00 0.00 O ATOM 706 CB LEU A 46 2.058 -15.880 10.955 1.00 0.00 C ATOM 707 CG LEU A 46 0.564 -15.464 10.775 1.00 0.00 C ATOM 708 CD1 LEU A 46 0.128 -15.570 9.298 1.00 0.00 C ATOM 709 CD2 LEU A 46 -0.375 -16.294 11.679 1.00 0.00 C ATOM 0 H LEU A 46 3.670 -13.973 12.534 1.00 0.00 H new ATOM 0 HA LEU A 46 1.976 -16.331 13.050 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.663 -15.254 10.299 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.166 -16.907 10.605 1.00 0.00 H new ATOM 0 HG LEU A 46 0.484 -14.421 11.082 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.917 -15.274 9.205 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.747 -14.913 8.688 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.245 -16.599 8.957 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.405 -15.974 11.524 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.281 -17.351 11.428 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.101 -16.144 12.723 1.00 0.00 H new ATOM 721 N THR A 47 4.988 -15.703 11.711 1.00 0.00 N ATOM 722 CA THR A 47 6.419 -16.036 11.689 1.00 0.00 C ATOM 723 C THR A 47 7.038 -15.879 13.095 1.00 0.00 C ATOM 724 O THR A 47 7.910 -16.665 13.492 1.00 0.00 O ATOM 725 CB THR A 47 7.175 -15.134 10.655 1.00 0.00 C ATOM 726 OG1 THR A 47 6.803 -13.753 10.845 1.00 0.00 O ATOM 727 CG2 THR A 47 6.879 -15.538 9.202 1.00 0.00 C ATOM 0 H THR A 47 4.756 -14.883 11.151 1.00 0.00 H new ATOM 0 HA THR A 47 6.523 -17.077 11.383 1.00 0.00 H new ATOM 0 HB THR A 47 8.242 -15.270 10.831 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.966 -13.571 10.369 1.00 0.00 H new ATOM 0 HG21 THR A 47 7.426 -14.883 8.524 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.191 -16.570 9.041 1.00 0.00 H new ATOM 0 HG23 THR A 47 5.810 -15.448 9.010 1.00 0.00 H new ATOM 735 N LEU A 48 6.561 -14.855 13.843 1.00 0.00 N ATOM 736 CA LEU A 48 6.962 -14.644 15.245 1.00 0.00 C ATOM 737 C LEU A 48 6.515 -15.833 16.113 1.00 0.00 C ATOM 738 O LEU A 48 7.258 -16.275 16.991 1.00 0.00 O ATOM 739 CB LEU A 48 6.382 -13.289 15.774 1.00 0.00 C ATOM 740 CG LEU A 48 6.930 -12.748 17.154 1.00 0.00 C ATOM 741 CD1 LEU A 48 6.299 -13.440 18.390 1.00 0.00 C ATOM 742 CD2 LEU A 48 8.464 -12.823 17.209 1.00 0.00 C ATOM 0 H LEU A 48 5.897 -14.164 13.493 1.00 0.00 H new ATOM 0 HA LEU A 48 8.049 -14.585 15.303 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.566 -12.526 15.017 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.301 -13.397 15.861 1.00 0.00 H new ATOM 0 HG LEU A 48 6.625 -11.703 17.204 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.724 -13.017 19.300 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.221 -13.281 18.385 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.508 -14.509 18.355 1.00 0.00 H new ATOM 0 HD21 LEU A 48 8.813 -12.444 18.170 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.782 -13.859 17.090 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.887 -12.219 16.406 1.00 0.00 H new ATOM 754 N THR A 49 5.302 -16.326 15.846 1.00 0.00 N ATOM 755 CA THR A 49 4.693 -17.440 16.585 1.00 0.00 C ATOM 756 C THR A 49 5.489 -18.755 16.385 1.00 0.00 C ATOM 757 O THR A 49 5.683 -19.529 17.332 1.00 0.00 O ATOM 758 CB THR A 49 3.214 -17.614 16.127 1.00 0.00 C ATOM 759 OG1 THR A 49 2.541 -16.332 16.180 1.00 0.00 O ATOM 760 CG2 THR A 49 2.446 -18.641 16.981 1.00 0.00 C ATOM 0 H THR A 49 4.707 -15.960 15.103 1.00 0.00 H new ATOM 0 HA THR A 49 4.717 -17.208 17.650 1.00 0.00 H new ATOM 0 HB THR A 49 3.230 -17.995 15.106 1.00 0.00 H new ATOM 0 HG1 THR A 49 1.611 -16.439 15.891 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.421 -18.722 16.618 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.935 -19.613 16.909 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.438 -18.316 18.021 1.00 0.00 H new ATOM 768 N GLU A 50 5.953 -18.965 15.142 1.00 0.00 N ATOM 769 CA GLU A 50 6.836 -20.087 14.780 1.00 0.00 C ATOM 770 C GLU A 50 8.149 -20.032 15.591 1.00 0.00 C ATOM 771 O GLU A 50 8.605 -21.041 16.140 1.00 0.00 O ATOM 772 CB GLU A 50 7.145 -20.053 13.263 1.00 0.00 C ATOM 773 CG GLU A 50 5.908 -20.085 12.350 1.00 0.00 C ATOM 774 CD GLU A 50 5.022 -21.322 12.570 1.00 0.00 C ATOM 775 OE1 GLU A 50 5.441 -22.430 12.178 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 3.913 -21.195 13.145 1.00 0.00 O ATOM 0 H GLU A 50 5.725 -18.358 14.355 1.00 0.00 H new ATOM 0 HA GLU A 50 6.324 -21.019 15.017 1.00 0.00 H new ATOM 0 HB2 GLU A 50 7.717 -19.152 13.044 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.782 -20.903 13.018 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.315 -19.187 12.522 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.232 -20.059 11.310 1.00 0.00 H new ATOM 783 N HIS A 51 8.731 -18.830 15.649 1.00 0.00 N ATOM 784 CA HIS A 51 9.951 -18.538 16.425 1.00 0.00 C ATOM 785 C HIS A 51 9.726 -18.786 17.933 1.00 0.00 C ATOM 786 O HIS A 51 10.582 -19.347 18.623 1.00 0.00 O ATOM 787 CB HIS A 51 10.353 -17.066 16.152 1.00 0.00 C ATOM 788 CG HIS A 51 11.396 -16.492 17.078 1.00 0.00 C ATOM 789 ND1 HIS A 51 12.725 -16.832 17.040 1.00 0.00 N ATOM 790 CD2 HIS A 51 11.269 -15.574 18.074 1.00 0.00 C ATOM 791 CE1 HIS A 51 13.349 -16.132 17.992 1.00 0.00 C ATOM 792 NE2 HIS A 51 12.508 -15.349 18.655 1.00 0.00 N ATOM 0 H HIS A 51 8.366 -18.017 15.152 1.00 0.00 H new ATOM 0 HA HIS A 51 10.756 -19.205 16.116 1.00 0.00 H new ATOM 0 HB2 HIS A 51 10.722 -16.993 15.129 1.00 0.00 H new ATOM 0 HB3 HIS A 51 9.458 -16.447 16.213 1.00 0.00 H new ATOM 0 HD2 HIS A 51 10.346 -15.095 18.367 1.00 0.00 H new ATOM 0 HE1 HIS A 51 14.408 -16.196 18.196 1.00 0.00 H new ATOM 0 HE2 HIS A 51 12.726 -14.718 19.426 1.00 0.00 H new ATOM 800 N LYS A 52 8.548 -18.367 18.409 1.00 0.00 N ATOM 801 CA LYS A 52 8.185 -18.363 19.837 1.00 0.00 C ATOM 802 C LYS A 52 7.996 -19.785 20.411 1.00 0.00 C ATOM 803 O LYS A 52 8.302 -20.026 21.582 1.00 0.00 O ATOM 804 CB LYS A 52 6.913 -17.499 20.032 1.00 0.00 C ATOM 805 CG LYS A 52 6.492 -17.285 21.503 1.00 0.00 C ATOM 806 CD LYS A 52 5.324 -16.284 21.660 1.00 0.00 C ATOM 807 CE LYS A 52 4.072 -16.681 20.858 1.00 0.00 C ATOM 808 NZ LYS A 52 2.930 -15.773 21.141 1.00 0.00 N1+ ATOM 0 H LYS A 52 7.805 -18.015 17.805 1.00 0.00 H new ATOM 0 HA LYS A 52 9.013 -17.929 20.398 1.00 0.00 H new ATOM 0 HB2 LYS A 52 7.079 -16.525 19.571 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.087 -17.968 19.497 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.202 -18.243 21.935 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.350 -16.926 22.072 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.062 -16.205 22.715 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.655 -15.296 21.339 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.300 -16.659 19.792 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.792 -17.706 21.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.104 -16.070 20.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.697 -15.813 22.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.189 -14.799 20.884 1.00 0.00 H new ATOM 822 N VAL A 53 7.466 -20.719 19.595 1.00 0.00 N ATOM 823 CA VAL A 53 7.291 -22.123 20.008 1.00 0.00 C ATOM 824 C VAL A 53 8.629 -22.899 19.943 1.00 0.00 C ATOM 825 O VAL A 53 8.852 -23.834 20.713 1.00 0.00 O ATOM 826 CB VAL A 53 6.168 -22.834 19.168 1.00 0.00 C ATOM 827 CG1 VAL A 53 4.805 -22.109 19.337 1.00 0.00 C ATOM 828 CG2 VAL A 53 6.548 -22.973 17.672 1.00 0.00 C ATOM 0 H VAL A 53 7.152 -20.524 18.644 1.00 0.00 H new ATOM 0 HA VAL A 53 6.965 -22.122 21.048 1.00 0.00 H new ATOM 0 HB VAL A 53 6.068 -23.846 19.561 1.00 0.00 H new ATOM 0 HG11 VAL A 53 4.045 -22.620 18.746 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.515 -22.119 20.388 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.897 -21.078 18.996 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.740 -23.470 17.136 1.00 0.00 H new ATOM 0 HG22 VAL A 53 6.712 -21.984 17.245 1.00 0.00 H new ATOM 0 HG23 VAL A 53 7.460 -23.563 17.582 1.00 0.00 H new ATOM 838 N THR A 54 9.518 -22.478 19.033 1.00 0.00 N ATOM 839 CA THR A 54 10.857 -23.077 18.862 1.00 0.00 C ATOM 840 C THR A 54 11.922 -22.277 19.650 1.00 0.00 C ATOM 841 O THR A 54 13.084 -22.197 19.228 1.00 0.00 O ATOM 842 CB THR A 54 11.237 -23.143 17.340 1.00 0.00 C ATOM 843 OG1 THR A 54 11.195 -21.827 16.763 1.00 0.00 O ATOM 844 CG2 THR A 54 10.308 -24.086 16.551 1.00 0.00 C ATOM 0 H THR A 54 9.332 -21.709 18.390 1.00 0.00 H new ATOM 0 HA THR A 54 10.830 -24.092 19.259 1.00 0.00 H new ATOM 0 HB THR A 54 12.249 -23.543 17.275 1.00 0.00 H new ATOM 0 HG1 THR A 54 10.267 -21.589 16.557 1.00 0.00 H new ATOM 0 HG21 THR A 54 10.608 -24.100 15.503 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.378 -25.093 16.962 1.00 0.00 H new ATOM 0 HG23 THR A 54 9.280 -23.733 16.629 1.00 0.00 H new ATOM 852 N HIS A 55 11.534 -21.718 20.819 1.00 0.00 N ATOM 853 CA HIS A 55 12.344 -20.690 21.504 1.00 0.00 C ATOM 854 C HIS A 55 13.403 -21.362 22.415 1.00 0.00 C ATOM 855 O HIS A 55 14.614 -21.203 22.167 1.00 0.00 O ATOM 856 CB HIS A 55 11.446 -19.720 22.337 1.00 0.00 C ATOM 857 CG HIS A 55 11.990 -18.323 22.387 1.00 0.00 C ATOM 858 ND1 HIS A 55 13.085 -17.939 23.120 1.00 0.00 N ATOM 859 CD2 HIS A 55 11.616 -17.236 21.679 1.00 0.00 C ATOM 860 CE1 HIS A 55 13.342 -16.661 22.828 1.00 0.00 C ATOM 861 NE2 HIS A 55 12.474 -16.184 21.950 1.00 0.00 N ATOM 862 OXT HIS A 55 13.003 -22.074 23.358 1.00 0.00 O ATOM 0 H HIS A 55 10.670 -21.961 21.304 1.00 0.00 H new ATOM 0 HA HIS A 55 12.854 -20.100 20.742 1.00 0.00 H new ATOM 0 HB2 HIS A 55 10.445 -19.700 21.907 1.00 0.00 H new ATOM 0 HB3 HIS A 55 11.349 -20.104 23.353 1.00 0.00 H new ATOM 0 HD2 HIS A 55 10.775 -17.194 21.003 1.00 0.00 H new ATOM 0 HE1 HIS A 55 14.154 -16.090 23.254 1.00 0.00 H new ATOM 0 HE2 HIS A 55 12.444 -15.243 21.557 1.00 0.00 H new