USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 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 22 CYS SG : rot 180:sc= -2.29! USER MOD Set 1.2: A 24 ASN : amide:sc= -0.125 K(o=-2.4,f=-5.5!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00645 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.581 F(o=-1.9!,f=-0.58) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -39:sc= 1.23 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.974 F(o=-2!,f=-0.97) USER MOD Single : A 30 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.125) USER MOD Single : A 31 THR OG1 : rot 9:sc= 1.26 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= -2.91! USER MOD ----------------------------------------------------------------- ATOM 47 N ILE A 4 -3.995 -6.056 1.302 1.00 0.00 N ATOM 48 CA ILE A 4 -3.196 -5.587 2.422 1.00 0.00 C ATOM 49 C ILE A 4 -4.058 -4.670 3.284 1.00 0.00 C ATOM 50 O ILE A 4 -4.351 -3.541 2.894 1.00 0.00 O ATOM 51 CB ILE A 4 -1.933 -4.831 1.937 1.00 0.00 C ATOM 52 CG1 ILE A 4 -1.069 -5.751 1.064 1.00 0.00 C ATOM 53 CG2 ILE A 4 -1.125 -4.298 3.119 1.00 0.00 C ATOM 54 CD1 ILE A 4 0.129 -5.058 0.440 1.00 0.00 C ATOM 0 HA ILE A 4 -2.860 -6.446 3.003 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.253 -3.978 1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.718 -6.587 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.688 -6.170 0.271 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.244 -3.772 2.750 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.741 -3.612 3.701 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.813 -5.130 3.751 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.690 -5.773 -0.162 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.213 -4.240 -0.194 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.772 -4.663 1.227 1.00 0.00 H new ATOM 66 N ARG A 5 -4.509 -5.182 4.426 1.00 0.00 N ATOM 67 CA ARG A 5 -5.408 -4.433 5.295 1.00 0.00 C ATOM 68 C ARG A 5 -4.687 -3.280 5.970 1.00 0.00 C ATOM 69 O ARG A 5 -3.633 -3.457 6.581 1.00 0.00 O ATOM 70 CB ARG A 5 -6.049 -5.347 6.341 1.00 0.00 C ATOM 71 CG ARG A 5 -7.148 -6.229 5.774 1.00 0.00 C ATOM 72 CD ARG A 5 -8.269 -5.390 5.182 1.00 0.00 C ATOM 73 NE ARG A 5 -9.339 -6.211 4.620 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.157 -5.798 3.652 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.008 -4.591 3.123 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.124 -6.587 3.210 1.00 0.00 N ATOM 0 H ARG A 5 -4.266 -6.111 4.770 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.199 -4.019 4.669 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.278 -5.978 6.784 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.461 -4.736 7.144 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.734 -6.883 5.007 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.546 -6.871 6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.680 -4.740 5.955 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.864 -4.743 4.404 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.467 -7.153 4.989 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.266 -3.976 3.457 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.635 -4.278 2.382 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.246 -7.517 3.611 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.747 -6.265 2.469 1.00 0.00 H new ATOM 90 N CYS A 6 -5.272 -2.103 5.853 1.00 0.00 N ATOM 91 CA CYS A 6 -4.661 -0.888 6.354 1.00 0.00 C ATOM 92 C CYS A 6 -5.648 -0.070 7.176 1.00 0.00 C ATOM 93 O CYS A 6 -6.864 -0.223 7.041 1.00 0.00 O ATOM 94 CB CYS A 6 -4.164 -0.053 5.175 1.00 0.00 C ATOM 95 SG CYS A 6 -5.390 0.113 3.829 1.00 0.00 S ATOM 0 H CYS A 6 -6.180 -1.963 5.410 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.828 -1.163 7.001 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.892 0.940 5.533 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.257 -0.507 4.775 1.00 0.00 H new ATOM 100 N GLY A 7 -5.112 0.783 8.036 1.00 0.00 N ATOM 101 CA GLY A 7 -5.925 1.745 8.749 1.00 0.00 C ATOM 102 C GLY A 7 -5.590 3.150 8.306 1.00 0.00 C ATOM 103 O GLY A 7 -5.748 4.112 9.058 1.00 0.00 O ATOM 0 H GLY A 7 -4.117 0.825 8.254 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.981 1.542 8.569 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.760 1.646 9.822 1.00 0.00 H new ATOM 107 N GLY A 8 -5.116 3.255 7.075 1.00 0.00 N ATOM 108 CA GLY A 8 -4.672 4.523 6.548 1.00 0.00 C ATOM 109 C GLY A 8 -3.569 4.343 5.533 1.00 0.00 C ATOM 110 O GLY A 8 -2.944 3.284 5.479 1.00 0.00 O ATOM 0 H GLY A 8 -5.031 2.473 6.426 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.512 5.041 6.086 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.318 5.154 7.364 1.00 0.00 H new ATOM 114 N SER A 9 -3.329 5.370 4.727 1.00 0.00 N ATOM 115 CA SER A 9 -2.259 5.335 3.740 1.00 0.00 C ATOM 116 C SER A 9 -0.906 5.127 4.414 1.00 0.00 C ATOM 117 O SER A 9 -0.022 4.466 3.868 1.00 0.00 O ATOM 118 CB SER A 9 -2.260 6.627 2.925 1.00 0.00 C ATOM 119 OG SER A 9 -2.374 7.764 3.767 1.00 0.00 O ATOM 0 H SER A 9 -3.863 6.239 4.738 1.00 0.00 H new ATOM 0 HA SER A 9 -2.432 4.494 3.068 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.341 6.693 2.342 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.087 6.612 2.215 1.00 0.00 H new ATOM 0 HG SER A 9 -2.370 8.577 3.220 1.00 0.00 H new ATOM 125 N ARG A 10 -0.770 5.658 5.624 1.00 0.00 N ATOM 126 CA ARG A 10 0.470 5.546 6.380 1.00 0.00 C ATOM 127 C ARG A 10 0.710 4.106 6.819 1.00 0.00 C ATOM 128 O ARG A 10 1.827 3.727 7.164 1.00 0.00 O ATOM 129 CB ARG A 10 0.436 6.460 7.602 1.00 0.00 C ATOM 130 CG ARG A 10 0.108 7.908 7.273 1.00 0.00 C ATOM 131 CD ARG A 10 0.284 8.806 8.485 1.00 0.00 C ATOM 132 NE ARG A 10 -0.352 8.252 9.678 1.00 0.00 N ATOM 133 CZ ARG A 10 -0.462 8.903 10.833 1.00 0.00 C ATOM 134 NH1 ARG A 10 -0.063 10.162 10.935 1.00 0.00 N ATOM 135 NH2 ARG A 10 -0.976 8.292 11.887 1.00 0.00 N ATOM 0 H ARG A 10 -1.508 6.173 6.104 1.00 0.00 H new ATOM 0 HA ARG A 10 1.288 5.853 5.729 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.303 6.081 8.308 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.404 6.420 8.101 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.753 8.254 6.465 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.919 7.977 6.913 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.347 8.951 8.676 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.139 9.788 8.272 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.735 7.308 9.622 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.332 10.639 10.125 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.151 10.654 11.824 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.287 7.323 11.814 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.061 8.789 12.773 1.00 0.00 H new ATOM 149 N ASP A 11 -0.342 3.303 6.779 1.00 0.00 N ATOM 150 CA ASP A 11 -0.258 1.898 7.160 1.00 0.00 C ATOM 151 C ASP A 11 0.180 1.064 5.971 1.00 0.00 C ATOM 152 O ASP A 11 0.615 -0.075 6.112 1.00 0.00 O ATOM 153 CB ASP A 11 -1.610 1.398 7.677 1.00 0.00 C ATOM 154 CG ASP A 11 -1.786 1.624 9.162 1.00 0.00 C ATOM 155 OD1 ASP A 11 -1.415 0.731 9.952 1.00 0.00 O ATOM 156 OD2 ASP A 11 -2.320 2.684 9.543 1.00 0.00 O ATOM 0 H ASP A 11 -1.272 3.602 6.484 1.00 0.00 H new ATOM 0 HA ASP A 11 0.477 1.800 7.958 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.411 1.906 7.139 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.706 0.334 7.462 1.00 0.00 H new ATOM 161 N CYS A 12 0.076 1.662 4.800 1.00 0.00 N ATOM 162 CA CYS A 12 0.393 0.986 3.555 1.00 0.00 C ATOM 163 C CYS A 12 1.835 1.229 3.141 1.00 0.00 C ATOM 164 O CYS A 12 2.360 0.542 2.264 1.00 0.00 O ATOM 165 CB CYS A 12 -0.537 1.484 2.464 1.00 0.00 C ATOM 166 SG CYS A 12 -2.268 0.989 2.684 1.00 0.00 S ATOM 0 H CYS A 12 -0.230 2.628 4.684 1.00 0.00 H new ATOM 0 HA CYS A 12 0.261 -0.085 3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.484 2.572 2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.183 1.112 1.502 1.00 0.00 H new ATOM 171 N TYR A 13 2.478 2.201 3.773 1.00 0.00 N ATOM 172 CA TYR A 13 3.834 2.571 3.401 1.00 0.00 C ATOM 173 C TYR A 13 4.800 1.417 3.608 1.00 0.00 C ATOM 174 O TYR A 13 5.402 0.960 2.654 1.00 0.00 O ATOM 175 CB TYR A 13 4.312 3.803 4.169 1.00 0.00 C ATOM 176 CG TYR A 13 3.523 5.060 3.863 1.00 0.00 C ATOM 177 CD1 TYR A 13 2.870 5.221 2.645 1.00 0.00 C ATOM 178 CD2 TYR A 13 3.434 6.086 4.792 1.00 0.00 C ATOM 179 CE1 TYR A 13 2.151 6.369 2.365 1.00 0.00 C ATOM 180 CE2 TYR A 13 2.718 7.236 4.519 1.00 0.00 C ATOM 181 CZ TYR A 13 2.078 7.372 3.305 1.00 0.00 C ATOM 182 OH TYR A 13 1.360 8.513 3.036 1.00 0.00 O ATOM 0 H TYR A 13 2.084 2.744 4.541 1.00 0.00 H new ATOM 0 HA TYR A 13 3.815 2.818 2.340 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.252 3.599 5.238 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.362 3.979 3.937 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.925 4.436 1.905 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.933 5.984 5.745 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.650 6.478 1.415 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.660 8.025 5.254 1.00 0.00 H new ATOM 0 HH TYR A 13 1.409 9.119 3.804 1.00 0.00 H new ATOM 192 N ARG A 14 4.931 0.934 4.841 1.00 0.00 N ATOM 193 CA ARG A 14 5.902 -0.123 5.146 1.00 0.00 C ATOM 194 C ARG A 14 5.814 -1.311 4.174 1.00 0.00 C ATOM 195 O ARG A 14 6.821 -1.667 3.560 1.00 0.00 O ATOM 196 CB ARG A 14 5.776 -0.593 6.603 1.00 0.00 C ATOM 197 CG ARG A 14 6.549 -1.871 6.912 1.00 0.00 C ATOM 198 CD ARG A 14 5.618 -3.069 6.972 1.00 0.00 C ATOM 199 NE ARG A 14 6.335 -4.337 7.071 1.00 0.00 N ATOM 200 CZ ARG A 14 5.835 -5.423 7.656 1.00 0.00 C ATOM 201 NH1 ARG A 14 4.659 -5.365 8.269 1.00 0.00 N ATOM 202 NH2 ARG A 14 6.512 -6.563 7.630 1.00 0.00 N ATOM 0 H ARG A 14 4.384 1.252 5.641 1.00 0.00 H new ATOM 0 HA ARG A 14 6.889 0.319 5.012 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.128 0.201 7.262 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.723 -0.753 6.832 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.309 -2.034 6.148 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.071 -1.764 7.863 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.953 -2.965 7.830 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.990 -3.080 6.081 1.00 0.00 H new ATOM 0 HE ARG A 14 7.271 -4.394 6.670 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.138 -4.488 8.292 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.276 -6.197 8.717 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.417 -6.608 7.161 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.128 -7.395 8.079 1.00 0.00 H new ATOM 216 N PRO A 15 4.630 -1.945 4.000 1.00 0.00 N ATOM 217 CA PRO A 15 4.489 -3.067 3.071 1.00 0.00 C ATOM 218 C PRO A 15 4.877 -2.691 1.646 1.00 0.00 C ATOM 219 O PRO A 15 5.789 -3.279 1.070 1.00 0.00 O ATOM 220 CB PRO A 15 2.999 -3.442 3.140 1.00 0.00 C ATOM 221 CG PRO A 15 2.324 -2.295 3.812 1.00 0.00 C ATOM 222 CD PRO A 15 3.359 -1.642 4.686 1.00 0.00 C ATOM 0 HA PRO A 15 5.150 -3.890 3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.590 -3.607 2.143 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.853 -4.365 3.701 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.935 -1.589 3.078 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.476 -2.637 4.405 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.194 -0.568 4.769 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.343 -2.046 5.698 1.00 0.00 H new ATOM 230 N CYS A 16 4.215 -1.691 1.089 1.00 0.00 N ATOM 231 CA CYS A 16 4.421 -1.340 -0.308 1.00 0.00 C ATOM 232 C CYS A 16 5.820 -0.779 -0.546 1.00 0.00 C ATOM 233 O CYS A 16 6.442 -1.069 -1.568 1.00 0.00 O ATOM 234 CB CYS A 16 3.357 -0.346 -0.768 1.00 0.00 C ATOM 235 SG CYS A 16 1.651 -0.893 -0.435 1.00 0.00 S ATOM 0 H CYS A 16 3.534 -1.110 1.578 1.00 0.00 H new ATOM 0 HA CYS A 16 4.329 -2.252 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.526 0.610 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.472 -0.174 -1.838 1.00 0.00 H new ATOM 240 N GLN A 17 6.328 -0.006 0.407 1.00 0.00 N ATOM 241 CA GLN A 17 7.650 0.594 0.286 1.00 0.00 C ATOM 242 C GLN A 17 8.716 -0.495 0.247 1.00 0.00 C ATOM 243 O GLN A 17 9.693 -0.391 -0.486 1.00 0.00 O ATOM 244 CB GLN A 17 7.909 1.574 1.447 1.00 0.00 C ATOM 245 CG GLN A 17 9.097 2.507 1.237 1.00 0.00 C ATOM 246 CD GLN A 17 10.439 1.853 1.521 1.00 0.00 C ATOM 247 OE1 GLN A 17 10.483 0.966 2.507 1.00 0.00 O flip ATOM 248 NE2 GLN A 17 11.439 2.173 0.881 1.00 0.00 N flip ATOM 0 H GLN A 17 5.842 0.220 1.275 1.00 0.00 H new ATOM 0 HA GLN A 17 7.696 1.158 -0.646 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.014 2.176 1.603 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.071 1.001 2.360 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.088 2.868 0.209 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.983 3.379 1.882 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.366 2.859 0.130 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.342 1.753 1.102 1.00 0.00 H new ATOM 257 N LYS A 18 8.516 -1.553 1.012 1.00 0.00 N ATOM 258 CA LYS A 18 9.491 -2.631 1.058 1.00 0.00 C ATOM 259 C LYS A 18 9.313 -3.590 -0.122 1.00 0.00 C ATOM 260 O LYS A 18 10.282 -4.157 -0.625 1.00 0.00 O ATOM 261 CB LYS A 18 9.401 -3.382 2.387 1.00 0.00 C ATOM 262 CG LYS A 18 10.466 -4.457 2.538 1.00 0.00 C ATOM 263 CD LYS A 18 10.700 -4.826 3.993 1.00 0.00 C ATOM 264 CE LYS A 18 11.181 -3.627 4.796 1.00 0.00 C ATOM 265 NZ LYS A 18 11.748 -4.029 6.111 1.00 0.00 N ATOM 0 H LYS A 18 7.697 -1.690 1.604 1.00 0.00 H new ATOM 0 HA LYS A 18 10.484 -2.189 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.493 -2.670 3.207 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.416 -3.840 2.472 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.166 -5.345 1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.400 -4.107 2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.776 -5.210 4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.437 -5.627 4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.937 -3.088 4.225 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.350 -2.940 4.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.064 -3.183 6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.020 -4.521 6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.557 -4.665 5.960 1.00 0.00 H new ATOM 279 N ARG A 19 8.073 -3.753 -0.569 1.00 0.00 N ATOM 280 CA ARG A 19 7.773 -4.661 -1.674 1.00 0.00 C ATOM 281 C ARG A 19 8.143 -4.046 -3.023 1.00 0.00 C ATOM 282 O ARG A 19 8.653 -4.732 -3.908 1.00 0.00 O ATOM 283 CB ARG A 19 6.288 -5.034 -1.680 1.00 0.00 C ATOM 284 CG ARG A 19 5.836 -5.802 -0.447 1.00 0.00 C ATOM 285 CD ARG A 19 4.344 -6.098 -0.486 1.00 0.00 C ATOM 286 NE ARG A 19 4.000 -7.084 -1.509 1.00 0.00 N ATOM 287 CZ ARG A 19 2.966 -7.925 -1.418 1.00 0.00 C ATOM 288 NH1 ARG A 19 2.170 -7.902 -0.356 1.00 0.00 N ATOM 289 NH2 ARG A 19 2.735 -8.794 -2.392 1.00 0.00 N ATOM 0 H ARG A 19 7.260 -3.271 -0.186 1.00 0.00 H new ATOM 0 HA ARG A 19 8.374 -5.558 -1.524 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.696 -4.123 -1.765 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.079 -5.634 -2.566 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.391 -6.737 -0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.070 -5.225 0.448 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.023 -6.463 0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.798 -5.174 -0.677 1.00 0.00 H new ATOM 0 HE ARG A 19 4.585 -7.133 -2.343 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.346 -7.239 0.399 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.383 -8.548 -0.295 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.346 -8.819 -3.208 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.946 -9.437 -2.325 1.00 0.00 H new ATOM 303 N THR A 20 7.886 -2.756 -3.187 1.00 0.00 N ATOM 304 CA THR A 20 8.077 -2.114 -4.481 1.00 0.00 C ATOM 305 C THR A 20 9.237 -1.119 -4.464 1.00 0.00 C ATOM 306 O THR A 20 9.654 -0.622 -5.509 1.00 0.00 O ATOM 307 CB THR A 20 6.795 -1.384 -4.932 1.00 0.00 C ATOM 308 OG1 THR A 20 6.536 -0.267 -4.072 1.00 0.00 O ATOM 309 CG2 THR A 20 5.599 -2.326 -4.909 1.00 0.00 C ATOM 0 H THR A 20 7.548 -2.138 -2.449 1.00 0.00 H new ATOM 0 HA THR A 20 8.313 -2.910 -5.187 1.00 0.00 H new ATOM 0 HB THR A 20 6.947 -1.032 -5.953 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.750 -0.510 -3.147 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.707 -1.789 -5.231 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.782 -3.163 -5.583 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.451 -2.702 -3.896 1.00 0.00 H new ATOM 317 N GLY A 21 9.747 -0.820 -3.274 1.00 0.00 N ATOM 318 CA GLY A 21 10.835 0.134 -3.151 1.00 0.00 C ATOM 319 C GLY A 21 10.341 1.564 -3.024 1.00 0.00 C ATOM 320 O GLY A 21 11.137 2.496 -2.899 1.00 0.00 O ATOM 0 H GLY A 21 9.427 -1.221 -2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.438 -0.118 -2.279 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.485 0.053 -4.022 1.00 0.00 H new ATOM 324 N CYS A 22 9.028 1.741 -3.068 1.00 0.00 N ATOM 325 CA CYS A 22 8.431 3.067 -3.001 1.00 0.00 C ATOM 326 C CYS A 22 7.156 3.031 -2.162 1.00 0.00 C ATOM 327 O CYS A 22 6.367 2.094 -2.272 1.00 0.00 O ATOM 328 CB CYS A 22 8.131 3.556 -4.413 1.00 0.00 C ATOM 329 SG CYS A 22 7.588 5.287 -4.539 1.00 0.00 S ATOM 0 H CYS A 22 8.354 0.980 -3.150 1.00 0.00 H new ATOM 0 HA CYS A 22 9.129 3.756 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.026 3.428 -5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.359 2.918 -4.844 1.00 0.00 H new ATOM 0 HG CYS A 22 7.367 5.583 -5.785 1.00 0.00 H new ATOM 334 N PRO A 23 6.938 4.050 -1.314 1.00 0.00 N ATOM 335 CA PRO A 23 5.806 4.078 -0.378 1.00 0.00 C ATOM 336 C PRO A 23 4.476 4.486 -1.018 1.00 0.00 C ATOM 337 O PRO A 23 3.463 4.577 -0.325 1.00 0.00 O ATOM 338 CB PRO A 23 6.238 5.133 0.635 1.00 0.00 C ATOM 339 CG PRO A 23 7.056 6.088 -0.161 1.00 0.00 C ATOM 340 CD PRO A 23 7.783 5.257 -1.182 1.00 0.00 C ATOM 0 HA PRO A 23 5.611 3.088 0.034 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.378 5.626 1.088 1.00 0.00 H new ATOM 0 HB3 PRO A 23 6.817 4.693 1.447 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.425 6.835 -0.643 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.758 6.626 0.476 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.881 5.784 -2.131 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.791 5.007 -0.851 1.00 0.00 H new ATOM 348 N ASN A 24 4.480 4.750 -2.323 1.00 0.00 N ATOM 349 CA ASN A 24 3.261 5.161 -3.029 1.00 0.00 C ATOM 350 C ASN A 24 2.184 4.095 -2.928 1.00 0.00 C ATOM 351 O ASN A 24 2.218 3.091 -3.642 1.00 0.00 O ATOM 352 CB ASN A 24 3.543 5.461 -4.503 1.00 0.00 C ATOM 353 CG ASN A 24 4.365 6.719 -4.697 1.00 0.00 C ATOM 354 OD1 ASN A 24 5.155 7.100 -3.834 1.00 0.00 O ATOM 355 ND2 ASN A 24 4.183 7.371 -5.833 1.00 0.00 N ATOM 0 H ASN A 24 5.309 4.688 -2.914 1.00 0.00 H new ATOM 0 HA ASN A 24 2.906 6.072 -2.547 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.069 4.616 -4.947 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.598 5.564 -5.036 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.708 8.225 -6.021 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.518 7.020 -6.522 1.00 0.00 H new ATOM 362 N ALA A 25 1.236 4.316 -2.033 1.00 0.00 N ATOM 363 CA ALA A 25 0.141 3.388 -1.832 1.00 0.00 C ATOM 364 C ALA A 25 -1.100 4.122 -1.354 1.00 0.00 C ATOM 365 O ALA A 25 -1.004 5.177 -0.721 1.00 0.00 O ATOM 366 CB ALA A 25 0.535 2.319 -0.828 1.00 0.00 C ATOM 0 H ALA A 25 1.205 5.138 -1.430 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.084 2.910 -2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.297 1.629 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.401 1.772 -1.200 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.783 2.788 0.124 1.00 0.00 H new ATOM 372 N LYS A 26 -2.263 3.577 -1.676 1.00 0.00 N ATOM 373 CA LYS A 26 -3.514 4.121 -1.186 1.00 0.00 C ATOM 374 C LYS A 26 -4.248 3.064 -0.383 1.00 0.00 C ATOM 375 O LYS A 26 -4.221 1.887 -0.729 1.00 0.00 O ATOM 376 CB LYS A 26 -4.415 4.596 -2.328 1.00 0.00 C ATOM 377 CG LYS A 26 -3.778 5.595 -3.270 1.00 0.00 C ATOM 378 CD LYS A 26 -4.822 6.162 -4.212 1.00 0.00 C ATOM 379 CE LYS A 26 -5.511 5.070 -5.018 1.00 0.00 C ATOM 380 NZ LYS A 26 -6.635 5.607 -5.829 1.00 0.00 N ATOM 0 H LYS A 26 -2.364 2.758 -2.275 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.277 4.981 -0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.734 3.728 -2.904 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.313 5.043 -1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.316 6.401 -2.700 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.985 5.113 -3.841 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.566 6.715 -3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.351 6.872 -4.891 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.785 4.591 -5.675 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.885 4.301 -4.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.078 4.833 -6.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.340 6.042 -5.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.274 6.323 -6.492 1.00 0.00 H new ATOM 394 N CYS A 27 -4.894 3.491 0.681 1.00 0.00 N ATOM 395 CA CYS A 27 -5.678 2.596 1.519 1.00 0.00 C ATOM 396 C CYS A 27 -7.135 2.612 1.054 1.00 0.00 C ATOM 397 O CYS A 27 -8.033 3.066 1.767 1.00 0.00 O ATOM 398 CB CYS A 27 -5.561 3.028 2.987 1.00 0.00 C ATOM 399 SG CYS A 27 -6.320 1.881 4.189 1.00 0.00 S ATOM 0 H CYS A 27 -4.894 4.462 0.992 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.299 1.578 1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.506 3.143 3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.024 4.008 3.100 1.00 0.00 H new ATOM 404 N ILE A 28 -7.359 2.120 -0.157 1.00 0.00 N ATOM 405 CA ILE A 28 -8.677 2.171 -0.769 1.00 0.00 C ATOM 406 C ILE A 28 -9.385 0.833 -0.585 1.00 0.00 C ATOM 407 O ILE A 28 -8.782 -0.220 -0.767 1.00 0.00 O ATOM 408 CB ILE A 28 -8.580 2.538 -2.275 1.00 0.00 C ATOM 409 CG1 ILE A 28 -9.972 2.729 -2.883 1.00 0.00 C ATOM 410 CG2 ILE A 28 -7.806 1.480 -3.045 1.00 0.00 C ATOM 411 CD1 ILE A 28 -10.725 3.915 -2.315 1.00 0.00 C ATOM 0 H ILE A 28 -6.643 1.680 -0.735 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.258 2.950 -0.276 1.00 0.00 H new ATOM 0 HB ILE A 28 -8.040 3.481 -2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.874 2.854 -3.961 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.558 1.825 -2.719 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.753 1.761 -4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.797 1.400 -2.639 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.312 0.519 -2.952 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -11.702 3.988 -2.792 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.855 3.783 -1.241 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -10.160 4.828 -2.503 1.00 0.00 H new ATOM 423 N ASN A 29 -10.653 0.884 -0.184 1.00 0.00 N ATOM 424 CA ASN A 29 -11.427 -0.320 0.142 1.00 0.00 C ATOM 425 C ASN A 29 -10.786 -1.047 1.318 1.00 0.00 C ATOM 426 O ASN A 29 -10.952 -2.258 1.482 1.00 0.00 O ATOM 427 CB ASN A 29 -11.539 -1.278 -1.056 1.00 0.00 C ATOM 428 CG ASN A 29 -12.265 -0.674 -2.242 1.00 0.00 C ATOM 429 OD1 ASN A 29 -11.512 -0.143 -3.190 1.00 0.00 O flip ATOM 430 ND2 ASN A 29 -13.492 -0.711 -2.319 1.00 0.00 N flip ATOM 0 H ASN A 29 -11.174 1.754 -0.075 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.434 0.002 0.406 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.538 -1.579 -1.366 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.061 -2.182 -0.742 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -14.038 -1.130 -1.566 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.964 -0.323 -3.136 1.00 0.00 H new ATOM 437 N LYS A 30 -10.048 -0.284 2.127 1.00 0.00 N ATOM 438 CA LYS A 30 -9.284 -0.819 3.251 1.00 0.00 C ATOM 439 C LYS A 30 -8.229 -1.816 2.754 1.00 0.00 C ATOM 440 O LYS A 30 -7.829 -2.739 3.467 1.00 0.00 O ATOM 441 CB LYS A 30 -10.217 -1.456 4.289 1.00 0.00 C ATOM 442 CG LYS A 30 -9.535 -1.799 5.607 1.00 0.00 C ATOM 443 CD LYS A 30 -10.533 -2.301 6.628 1.00 0.00 C ATOM 444 CE LYS A 30 -10.675 -1.339 7.799 1.00 0.00 C ATOM 445 NZ LYS A 30 -11.116 0.016 7.372 1.00 0.00 N ATOM 0 H LYS A 30 -9.965 0.727 2.019 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.762 0.003 3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.044 -0.774 4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.647 -2.364 3.867 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.772 -2.559 5.437 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.026 -0.917 5.996 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.503 -2.439 6.151 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.217 -3.277 6.996 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.393 -1.743 8.512 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.720 -1.260 8.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.488 0.535 8.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.308 0.534 6.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.861 -0.072 6.652 1.00 0.00 H new ATOM 459 N THR A 31 -7.797 -1.630 1.515 1.00 0.00 N ATOM 460 CA THR A 31 -6.731 -2.432 0.941 1.00 0.00 C ATOM 461 C THR A 31 -5.670 -1.524 0.334 1.00 0.00 C ATOM 462 O THR A 31 -5.988 -0.510 -0.296 1.00 0.00 O ATOM 463 CB THR A 31 -7.255 -3.417 -0.132 1.00 0.00 C ATOM 464 OG1 THR A 31 -8.086 -2.738 -1.081 1.00 0.00 O ATOM 465 CG2 THR A 31 -8.041 -4.551 0.503 1.00 0.00 C ATOM 0 H THR A 31 -8.174 -0.923 0.884 1.00 0.00 H new ATOM 0 HA THR A 31 -6.297 -3.024 1.746 1.00 0.00 H new ATOM 0 HB THR A 31 -6.388 -3.833 -0.645 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.026 -1.771 -0.935 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.397 -5.227 -0.274 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.398 -5.098 1.193 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.893 -4.143 1.047 1.00 0.00 H new ATOM 473 N CYS A 32 -4.419 -1.874 0.557 1.00 0.00 N ATOM 474 CA CYS A 32 -3.307 -1.076 0.077 1.00 0.00 C ATOM 475 C CYS A 32 -3.059 -1.284 -1.410 1.00 0.00 C ATOM 476 O CYS A 32 -2.790 -2.398 -1.863 1.00 0.00 O ATOM 477 CB CYS A 32 -2.045 -1.411 0.864 1.00 0.00 C ATOM 478 SG CYS A 32 -2.171 -1.035 2.640 1.00 0.00 S ATOM 0 H CYS A 32 -4.145 -2.711 1.071 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.566 -0.028 0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.821 -2.471 0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.206 -0.857 0.443 1.00 0.00 H new ATOM 483 N LYS A 33 -3.144 -0.197 -2.159 1.00 0.00 N ATOM 484 CA LYS A 33 -2.818 -0.213 -3.572 1.00 0.00 C ATOM 485 C LYS A 33 -1.398 0.297 -3.744 1.00 0.00 C ATOM 486 O LYS A 33 -1.175 1.506 -3.808 1.00 0.00 O ATOM 487 CB LYS A 33 -3.783 0.684 -4.357 1.00 0.00 C ATOM 488 CG LYS A 33 -4.081 0.204 -5.773 1.00 0.00 C ATOM 489 CD LYS A 33 -2.831 0.155 -6.646 1.00 0.00 C ATOM 490 CE LYS A 33 -3.159 -0.280 -8.064 1.00 0.00 C ATOM 491 NZ LYS A 33 -1.939 -0.443 -8.898 1.00 0.00 N ATOM 0 H LYS A 33 -3.439 0.714 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.907 -1.230 -3.953 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.721 0.757 -3.806 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.365 1.689 -4.408 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.530 -0.788 -5.730 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.815 0.867 -6.231 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.361 1.138 -6.665 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.109 -0.535 -6.210 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.706 -1.222 -8.036 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.817 0.457 -8.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.211 -0.740 -9.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.429 0.462 -8.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.322 -1.165 -8.474 1.00 0.00 H new ATOM 505 N CYS A 34 -0.442 -0.616 -3.779 1.00 0.00 N ATOM 506 CA CYS A 34 0.960 -0.242 -3.903 1.00 0.00 C ATOM 507 C CYS A 34 1.293 0.098 -5.348 1.00 0.00 C ATOM 508 O CYS A 34 1.299 -0.776 -6.214 1.00 0.00 O ATOM 509 CB CYS A 34 1.862 -1.378 -3.424 1.00 0.00 C ATOM 510 SG CYS A 34 1.268 -2.220 -1.919 1.00 0.00 S ATOM 0 H CYS A 34 -0.609 -1.621 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 34 1.133 0.636 -3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.958 -2.112 -4.224 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.859 -0.980 -3.235 1.00 0.00 H new ATOM 515 N TYR A 35 1.557 1.366 -5.605 1.00 0.00 N ATOM 516 CA TYR A 35 1.909 1.813 -6.943 1.00 0.00 C ATOM 517 C TYR A 35 3.372 1.520 -7.224 1.00 0.00 C ATOM 518 O TYR A 35 3.727 1.030 -8.295 1.00 0.00 O ATOM 519 CB TYR A 35 1.616 3.306 -7.099 1.00 0.00 C ATOM 520 CG TYR A 35 0.140 3.608 -7.176 1.00 0.00 C ATOM 521 CD1 TYR A 35 -0.672 3.514 -6.053 1.00 0.00 C ATOM 522 CD2 TYR A 35 -0.445 3.970 -8.380 1.00 0.00 C ATOM 523 CE1 TYR A 35 -2.029 3.769 -6.131 1.00 0.00 C ATOM 524 CE2 TYR A 35 -1.797 4.227 -8.468 1.00 0.00 C ATOM 525 CZ TYR A 35 -2.585 4.127 -7.344 1.00 0.00 C ATOM 526 OH TYR A 35 -3.933 4.383 -7.435 1.00 0.00 O ATOM 0 H TYR A 35 1.535 2.107 -4.904 1.00 0.00 H new ATOM 0 HA TYR A 35 1.303 1.269 -7.667 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.049 3.846 -6.257 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.105 3.675 -8.000 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.237 3.237 -5.104 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.169 4.052 -9.265 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.649 3.689 -5.251 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -2.236 4.506 -9.415 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.159 4.622 -8.358 1.00 0.00 H new