USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 16:sc= 0.187 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.00042) USER MOD Single : A 38 HIS : no HD1:sc= 0.854 K(o=0.85,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.980 -4.876 1.780 1.00 0.00 N ATOM 23 CA PRO A 12 -10.157 -6.320 1.687 1.00 0.00 C ATOM 24 C PRO A 12 -8.869 -7.082 2.060 1.00 0.00 C ATOM 25 O PRO A 12 -7.778 -6.502 2.014 1.00 0.00 O ATOM 26 CB PRO A 12 -10.581 -6.606 0.239 1.00 0.00 C ATOM 27 CG PRO A 12 -10.998 -5.243 -0.313 1.00 0.00 C ATOM 28 CD PRO A 12 -10.121 -4.270 0.469 1.00 0.00 C ATOM 0 HA PRO A 12 -10.912 -6.664 2.394 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.761 -7.034 -0.338 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.404 -7.319 0.200 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.821 -5.172 -1.386 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.058 -5.050 -0.151 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.152 -4.136 -0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.583 -3.285 0.535 1.00 0.00 H new ATOM 36 N PRO A 13 -8.947 -8.379 2.412 1.00 0.00 N ATOM 37 CA PRO A 13 -7.767 -9.190 2.687 1.00 0.00 C ATOM 38 C PRO A 13 -6.726 -9.164 1.573 1.00 0.00 C ATOM 39 O PRO A 13 -7.029 -9.215 0.377 1.00 0.00 O ATOM 40 CB PRO A 13 -8.281 -10.605 2.961 1.00 0.00 C ATOM 41 CG PRO A 13 -9.670 -10.334 3.529 1.00 0.00 C ATOM 42 CD PRO A 13 -10.151 -9.139 2.706 1.00 0.00 C ATOM 0 HA PRO A 13 -7.231 -8.783 3.544 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.322 -11.207 2.053 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.648 -11.139 3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.328 -11.195 3.413 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.633 -10.102 4.593 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.647 -9.463 1.791 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.871 -8.539 3.263 1.00 0.00 H new ATOM 50 N GLY A 14 -5.477 -9.060 2.012 1.00 0.00 N ATOM 51 CA GLY A 14 -4.309 -8.905 1.157 1.00 0.00 C ATOM 52 C GLY A 14 -4.202 -7.548 0.447 1.00 0.00 C ATOM 53 O GLY A 14 -3.512 -7.470 -0.568 1.00 0.00 O ATOM 0 H GLY A 14 -5.243 -9.082 3.005 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.413 -9.055 1.760 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.321 -9.693 0.404 1.00 0.00 H new ATOM 57 N GLN A 15 -4.852 -6.485 0.941 1.00 0.00 N ATOM 58 CA GLN A 15 -4.760 -5.106 0.453 1.00 0.00 C ATOM 59 C GLN A 15 -4.502 -4.135 1.617 1.00 0.00 C ATOM 60 O GLN A 15 -5.242 -4.109 2.604 1.00 0.00 O ATOM 61 CB GLN A 15 -6.007 -4.710 -0.353 1.00 0.00 C ATOM 62 CG GLN A 15 -5.830 -5.092 -1.828 1.00 0.00 C ATOM 63 CD GLN A 15 -7.159 -5.307 -2.525 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.677 -4.459 -3.241 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.742 -6.468 -2.348 1.00 0.00 N ATOM 0 H GLN A 15 -5.489 -6.571 1.733 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.910 -5.044 -0.227 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.886 -5.208 0.056 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.179 -3.637 -0.266 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.275 -4.307 -2.341 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.233 -6.002 -1.897 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.307 -7.171 -1.751 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.630 -6.668 -2.807 1.00 0.00 H new ATOM 74 N PHE A 16 -3.454 -3.326 1.481 1.00 0.00 N ATOM 75 CA PHE A 16 -3.048 -2.262 2.428 1.00 0.00 C ATOM 76 C PHE A 16 -3.015 -0.872 1.758 1.00 0.00 C ATOM 77 O PHE A 16 -3.062 -0.788 0.532 1.00 0.00 O ATOM 78 CB PHE A 16 -1.679 -2.615 3.047 1.00 0.00 C ATOM 79 CG PHE A 16 -0.493 -2.260 2.166 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.226 -3.024 1.023 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.294 -1.124 2.432 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.800 -2.661 0.144 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.303 -0.731 1.532 1.00 0.00 C ATOM 84 CZ PHE A 16 1.556 -1.507 0.383 1.00 0.00 C ATOM 0 H PHE A 16 -2.830 -3.388 0.676 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.795 -2.207 3.220 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.578 -2.097 4.001 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.653 -3.684 3.261 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.819 -3.903 0.818 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.123 -0.551 3.331 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.009 -3.273 -0.721 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.881 0.162 1.721 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.330 -1.213 -0.310 1.00 0.00 H new ATOM 94 N ARG A 17 -2.895 0.227 2.522 1.00 0.00 N ATOM 95 CA ARG A 17 -2.703 1.590 1.982 1.00 0.00 C ATOM 96 C ARG A 17 -1.316 2.179 2.243 1.00 0.00 C ATOM 97 O ARG A 17 -0.654 1.859 3.230 1.00 0.00 O ATOM 98 CB ARG A 17 -3.816 2.531 2.463 1.00 0.00 C ATOM 99 CG ARG A 17 -3.810 2.835 3.973 1.00 0.00 C ATOM 100 CD ARG A 17 -4.940 3.798 4.366 1.00 0.00 C ATOM 101 NE ARG A 17 -6.278 3.218 4.149 1.00 0.00 N ATOM 102 CZ ARG A 17 -6.981 2.458 4.962 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.554 2.095 6.135 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.152 2.037 4.596 1.00 0.00 N ATOM 0 H ARG A 17 -2.928 0.197 3.541 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.769 1.492 0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.735 3.472 1.919 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.779 2.093 2.201 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.915 1.905 4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.850 3.268 4.253 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.832 4.071 5.416 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.848 4.717 3.787 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.715 3.433 3.253 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.637 2.400 6.461 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.136 1.505 6.729 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.524 2.295 3.682 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.701 1.448 5.222 1.00 0.00 H new ATOM 118 N CYS A 18 -0.910 3.071 1.343 1.00 0.00 N ATOM 119 CA CYS A 18 0.442 3.622 1.254 1.00 0.00 C ATOM 120 C CYS A 18 0.605 4.981 1.953 1.00 0.00 C ATOM 121 O CYS A 18 0.936 5.063 3.137 1.00 0.00 O ATOM 122 CB CYS A 18 0.816 3.688 -0.233 1.00 0.00 C ATOM 123 SG CYS A 18 1.415 2.128 -0.901 1.00 0.00 S ATOM 0 H CYS A 18 -1.535 3.444 0.629 1.00 0.00 H new ATOM 0 HA CYS A 18 1.126 2.967 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.057 4.006 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.583 4.450 -0.372 1.00 0.00 H new ATOM 128 N SER A 19 0.412 6.049 1.185 1.00 0.00 N ATOM 129 CA SER A 19 0.886 7.423 1.449 1.00 0.00 C ATOM 130 C SER A 19 -0.199 8.392 1.921 1.00 0.00 C ATOM 131 O SER A 19 -0.099 9.616 1.815 1.00 0.00 O ATOM 132 CB SER A 19 1.657 7.941 0.227 1.00 0.00 C ATOM 133 OG SER A 19 0.827 7.909 -0.926 1.00 0.00 O ATOM 0 H SER A 19 -0.108 5.986 0.310 1.00 0.00 H new ATOM 0 HA SER A 19 1.562 7.371 2.302 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.000 8.959 0.409 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.545 7.330 0.062 1.00 0.00 H new ATOM 0 HG SER A 19 1.328 8.243 -1.699 1.00 0.00 H new ATOM 139 N GLU A 20 -1.233 7.802 2.500 1.00 0.00 N ATOM 140 CA GLU A 20 -2.417 8.440 3.072 1.00 0.00 C ATOM 141 C GLU A 20 -2.845 7.710 4.369 1.00 0.00 C ATOM 142 O GLU A 20 -3.064 6.494 4.332 1.00 0.00 O ATOM 143 CB GLU A 20 -3.507 8.458 1.993 1.00 0.00 C ATOM 144 CG GLU A 20 -4.785 9.180 2.439 1.00 0.00 C ATOM 145 CD GLU A 20 -5.743 9.428 1.253 1.00 0.00 C ATOM 146 OE1 GLU A 20 -6.070 8.474 0.505 1.00 0.00 O ATOM 147 OE2 GLU A 20 -6.169 10.592 1.052 1.00 0.00 O ATOM 0 H GLU A 20 -1.273 6.787 2.591 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.214 9.469 3.368 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.116 8.943 1.099 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.754 7.433 1.717 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.293 8.586 3.199 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.523 10.132 2.901 1.00 0.00 H new ATOM 154 N PRO A 21 -2.912 8.401 5.527 1.00 0.00 N ATOM 155 CA PRO A 21 -3.208 7.794 6.832 1.00 0.00 C ATOM 156 C PRO A 21 -4.683 7.366 6.988 1.00 0.00 C ATOM 157 O PRO A 21 -5.536 7.767 6.187 1.00 0.00 O ATOM 158 CB PRO A 21 -2.826 8.878 7.854 1.00 0.00 C ATOM 159 CG PRO A 21 -3.083 10.181 7.104 1.00 0.00 C ATOM 160 CD PRO A 21 -2.656 9.827 5.683 1.00 0.00 C ATOM 0 HA PRO A 21 -2.651 6.867 6.967 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.432 8.809 8.758 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.784 8.791 8.161 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.131 10.478 7.152 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.499 11.006 7.511 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.219 10.406 4.951 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.601 10.053 5.525 1.00 0.00 H new ATOM 224 N GLU A 27 -7.709 4.672 -1.550 1.00 0.00 N ATOM 225 CA GLU A 27 -7.402 3.574 -2.475 1.00 0.00 C ATOM 226 C GLU A 27 -6.074 2.909 -2.121 1.00 0.00 C ATOM 227 O GLU A 27 -4.972 3.416 -2.349 1.00 0.00 O ATOM 228 CB GLU A 27 -7.426 4.059 -3.936 1.00 0.00 C ATOM 229 CG GLU A 27 -8.823 4.464 -4.437 1.00 0.00 C ATOM 230 CD GLU A 27 -9.833 3.295 -4.450 1.00 0.00 C ATOM 231 OE1 GLU A 27 -9.485 2.178 -4.907 1.00 0.00 O ATOM 232 OE2 GLU A 27 -10.999 3.493 -4.029 1.00 0.00 O ATOM 0 HA GLU A 27 -8.180 2.818 -2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.754 4.911 -4.036 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.036 3.268 -4.577 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.211 5.262 -3.804 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.736 4.870 -5.445 1.00 0.00 H new ATOM 239 N CYS A 28 -6.249 1.739 -1.528 1.00 0.00 N ATOM 240 CA CYS A 28 -5.293 0.711 -1.199 1.00 0.00 C ATOM 241 C CYS A 28 -4.583 0.110 -2.433 1.00 0.00 C ATOM 242 O CYS A 28 -4.889 0.431 -3.587 1.00 0.00 O ATOM 243 CB CYS A 28 -6.150 -0.361 -0.525 1.00 0.00 C ATOM 244 SG CYS A 28 -7.304 0.195 0.759 1.00 0.00 S ATOM 0 H CYS A 28 -7.185 1.460 -1.232 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.488 1.108 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.724 -0.872 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.482 -1.100 -0.083 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.458 1.483 0.675 1.00 0.00 H new ATOM 249 N TYR A 29 -3.681 -0.838 -2.179 1.00 0.00 N ATOM 250 CA TYR A 29 -2.930 -1.625 -3.158 1.00 0.00 C ATOM 251 C TYR A 29 -2.719 -3.048 -2.606 1.00 0.00 C ATOM 252 O TYR A 29 -2.781 -3.236 -1.384 1.00 0.00 O ATOM 253 CB TYR A 29 -1.570 -0.945 -3.429 1.00 0.00 C ATOM 254 CG TYR A 29 -1.612 0.479 -3.967 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.750 0.729 -5.349 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.483 1.565 -3.075 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.786 2.052 -5.833 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.521 2.888 -3.554 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.676 3.137 -4.934 1.00 0.00 C ATOM 260 OH TYR A 29 -1.710 4.420 -5.393 1.00 0.00 O ATOM 0 H TYR A 29 -3.440 -1.094 -1.222 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.485 -1.685 -4.094 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.001 -0.941 -2.500 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.017 -1.561 -4.139 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.828 -0.098 -6.039 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.354 1.380 -2.019 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.898 2.237 -6.891 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.431 3.714 -2.864 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.622 5.040 -4.639 1.00 0.00 H new ATOM 270 N PRO A 30 -2.484 -4.071 -3.449 1.00 0.00 N ATOM 271 CA PRO A 30 -2.223 -5.424 -2.960 1.00 0.00 C ATOM 272 C PRO A 30 -0.979 -5.484 -2.072 1.00 0.00 C ATOM 273 O PRO A 30 0.009 -4.807 -2.329 1.00 0.00 O ATOM 274 CB PRO A 30 -2.027 -6.298 -4.199 1.00 0.00 C ATOM 275 CG PRO A 30 -2.629 -5.481 -5.344 1.00 0.00 C ATOM 276 CD PRO A 30 -2.402 -4.037 -4.903 1.00 0.00 C ATOM 0 HA PRO A 30 -3.055 -5.767 -2.345 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.972 -6.508 -4.373 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.530 -7.259 -4.090 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.136 -5.694 -6.293 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.688 -5.698 -5.479 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.431 -3.671 -5.235 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.155 -3.372 -5.326 1.00 0.00 H new ATOM 284 N GLN A 31 -0.968 -6.385 -1.096 1.00 0.00 N ATOM 285 CA GLN A 31 0.230 -6.753 -0.324 1.00 0.00 C ATOM 286 C GLN A 31 1.187 -7.667 -1.109 1.00 0.00 C ATOM 287 O GLN A 31 2.279 -7.993 -0.650 1.00 0.00 O ATOM 288 CB GLN A 31 -0.187 -7.425 0.995 1.00 0.00 C ATOM 289 CG GLN A 31 -0.958 -6.480 1.934 1.00 0.00 C ATOM 290 CD GLN A 31 -1.605 -7.190 3.124 1.00 0.00 C ATOM 291 OE1 GLN A 31 -2.758 -6.956 3.461 1.00 0.00 O ATOM 292 NE2 GLN A 31 -0.917 -8.079 3.810 1.00 0.00 N ATOM 0 H GLN A 31 -1.804 -6.894 -0.808 1.00 0.00 H new ATOM 0 HA GLN A 31 0.776 -5.833 -0.115 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.807 -8.294 0.774 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.703 -7.791 1.507 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.276 -5.715 2.305 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.732 -5.967 1.363 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.046 -8.291 3.548 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.347 -8.555 4.603 1.00 0.00 H new ATOM 301 N ASP A 32 0.820 -8.029 -2.337 1.00 0.00 N ATOM 302 CA ASP A 32 1.763 -8.451 -3.371 1.00 0.00 C ATOM 303 C ASP A 32 2.749 -7.335 -3.727 1.00 0.00 C ATOM 304 O ASP A 32 3.935 -7.560 -3.963 1.00 0.00 O ATOM 305 CB ASP A 32 0.951 -8.851 -4.606 1.00 0.00 C ATOM 306 CG ASP A 32 1.751 -9.740 -5.570 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.115 -10.879 -5.187 1.00 0.00 O ATOM 308 OD2 ASP A 32 1.995 -9.315 -6.724 1.00 0.00 O ATOM 0 H ASP A 32 -0.152 -8.038 -2.646 1.00 0.00 H new ATOM 0 HA ASP A 32 2.353 -9.290 -3.003 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.051 -9.380 -4.290 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.625 -7.952 -5.130 1.00 0.00 H new ATOM 313 N TRP A 33 2.231 -6.111 -3.676 1.00 0.00 N ATOM 314 CA TRP A 33 2.920 -4.832 -3.760 1.00 0.00 C ATOM 315 C TRP A 33 3.276 -4.292 -2.376 1.00 0.00 C ATOM 316 O TRP A 33 3.131 -3.111 -2.078 1.00 0.00 O ATOM 317 CB TRP A 33 2.133 -3.811 -4.584 1.00 0.00 C ATOM 318 CG TRP A 33 1.600 -4.173 -5.947 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.650 -5.379 -6.562 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.876 -3.298 -6.867 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.962 -5.327 -7.758 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.441 -4.074 -7.984 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.535 -1.928 -6.866 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.341 -3.536 -9.017 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.229 -1.371 -7.911 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.688 -2.175 -8.970 1.00 0.00 C ATOM 0 H TRP A 33 1.226 -5.980 -3.565 1.00 0.00 H new ATOM 0 HA TRP A 33 3.857 -5.008 -4.288 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.282 -3.497 -3.979 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.773 -2.938 -4.711 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.154 -6.252 -6.174 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.854 -6.117 -8.393 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.864 -1.298 -6.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.671 -4.158 -9.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.464 -0.317 -7.899 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.306 -1.747 -9.746 1.00 0.00 H new ATOM 337 N LEU A 34 3.771 -5.204 -1.549 1.00 0.00 N ATOM 338 CA LEU A 34 4.493 -4.993 -0.300 1.00 0.00 C ATOM 339 C LEU A 34 5.742 -5.897 -0.319 1.00 0.00 C ATOM 340 O LEU A 34 5.639 -7.121 -0.221 1.00 0.00 O ATOM 341 CB LEU A 34 3.529 -5.267 0.871 1.00 0.00 C ATOM 342 CG LEU A 34 4.075 -4.836 2.240 1.00 0.00 C ATOM 343 CD1 LEU A 34 4.019 -3.321 2.421 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.239 -5.470 3.353 1.00 0.00 C ATOM 0 H LEU A 34 3.668 -6.198 -1.753 1.00 0.00 H new ATOM 0 HA LEU A 34 4.843 -3.968 -0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.590 -4.746 0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.302 -6.333 0.900 1.00 0.00 H new ATOM 0 HG LEU A 34 5.113 -5.165 2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.414 -3.057 3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.617 -2.840 1.647 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.986 -2.983 2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.630 -5.161 4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.203 -5.145 3.260 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.288 -6.556 3.271 1.00 0.00 H new ATOM 356 N CYS A 35 6.915 -5.292 -0.523 1.00 0.00 N ATOM 357 CA CYS A 35 8.183 -5.895 -0.914 1.00 0.00 C ATOM 358 C CYS A 35 8.042 -6.759 -2.177 1.00 0.00 C ATOM 359 O CYS A 35 8.191 -7.984 -2.166 1.00 0.00 O ATOM 360 CB CYS A 35 8.787 -6.557 0.302 1.00 0.00 C ATOM 361 SG CYS A 35 10.379 -7.379 0.141 1.00 0.00 S ATOM 0 H CYS A 35 7.005 -4.282 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 35 8.903 -5.143 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.885 -5.797 1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.071 -7.293 0.667 1.00 0.00 H new ATOM 366 N ASP A 36 7.738 -6.086 -3.290 1.00 0.00 N ATOM 367 CA ASP A 36 7.730 -6.696 -4.629 1.00 0.00 C ATOM 368 C ASP A 36 9.148 -6.746 -5.237 1.00 0.00 C ATOM 369 O ASP A 36 9.383 -7.417 -6.245 1.00 0.00 O ATOM 370 CB ASP A 36 6.771 -5.906 -5.533 1.00 0.00 C ATOM 371 CG ASP A 36 6.529 -6.581 -6.898 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.204 -7.793 -6.942 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.625 -5.886 -7.938 1.00 0.00 O ATOM 0 H ASP A 36 7.489 -5.097 -3.291 1.00 0.00 H new ATOM 0 HA ASP A 36 7.385 -7.727 -4.546 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.817 -5.784 -5.021 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.175 -4.907 -5.696 1.00 0.00 H new ATOM 378 N GLY A 37 10.100 -6.023 -4.633 1.00 0.00 N ATOM 379 CA GLY A 37 11.425 -5.743 -5.201 1.00 0.00 C ATOM 380 C GLY A 37 11.458 -4.522 -6.129 1.00 0.00 C ATOM 381 O GLY A 37 12.452 -4.255 -6.811 1.00 0.00 O ATOM 0 H GLY A 37 9.966 -5.606 -3.712 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.133 -5.588 -4.387 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.764 -6.618 -5.756 1.00 0.00 H new ATOM 385 N HIS A 38 10.327 -3.824 -6.177 1.00 0.00 N ATOM 386 CA HIS A 38 9.957 -2.684 -6.998 1.00 0.00 C ATOM 387 C HIS A 38 9.008 -1.782 -6.186 1.00 0.00 C ATOM 388 O HIS A 38 7.991 -2.299 -5.714 1.00 0.00 O ATOM 389 CB HIS A 38 9.271 -3.257 -8.242 1.00 0.00 C ATOM 390 CG HIS A 38 8.432 -2.257 -8.997 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.869 -1.280 -9.872 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.100 -2.066 -8.773 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.806 -0.495 -10.156 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.715 -0.971 -9.519 1.00 0.00 N ATOM 0 H HIS A 38 9.555 -4.080 -5.562 1.00 0.00 H new ATOM 0 HA HIS A 38 10.813 -2.078 -7.294 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.032 -3.656 -8.912 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.639 -4.093 -7.943 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.466 -2.660 -8.132 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.826 0.377 -10.793 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.771 -0.588 -9.579 1.00 0.00 H new ATOM 403 N PRO A 39 9.299 -0.480 -5.988 1.00 0.00 N ATOM 404 CA PRO A 39 8.414 0.404 -5.242 1.00 0.00 C ATOM 405 C PRO A 39 7.157 0.730 -6.035 1.00 0.00 C ATOM 406 O PRO A 39 7.197 0.842 -7.262 1.00 0.00 O ATOM 407 CB PRO A 39 9.166 1.700 -5.000 1.00 0.00 C ATOM 408 CG PRO A 39 10.408 1.644 -5.897 1.00 0.00 C ATOM 409 CD PRO A 39 10.375 0.280 -6.597 1.00 0.00 C ATOM 0 HA PRO A 39 8.120 -0.086 -4.314 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.546 2.562 -5.246 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.447 1.798 -3.951 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.398 2.455 -6.625 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.318 1.756 -5.308 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.206 0.399 -7.667 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.327 -0.237 -6.480 1.00 0.00 H new ATOM 417 N ASP A 40 6.072 1.021 -5.334 1.00 0.00 N ATOM 418 CA ASP A 40 4.840 1.497 -5.965 1.00 0.00 C ATOM 419 C ASP A 40 4.052 2.426 -5.033 1.00 0.00 C ATOM 420 O ASP A 40 2.944 2.844 -5.373 1.00 0.00 O ATOM 421 CB ASP A 40 3.999 0.299 -6.462 1.00 0.00 C ATOM 422 CG ASP A 40 3.511 0.523 -7.907 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.452 1.161 -8.113 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.204 0.070 -8.852 1.00 0.00 O ATOM 0 H ASP A 40 6.015 0.936 -4.319 1.00 0.00 H new ATOM 0 HA ASP A 40 5.102 2.098 -6.836 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.595 -0.612 -6.414 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.142 0.155 -5.804 1.00 0.00 H new ATOM 429 N CYS A 41 4.601 2.772 -3.854 1.00 0.00 N ATOM 430 CA CYS A 41 3.789 3.394 -2.791 1.00 0.00 C ATOM 431 C CYS A 41 3.421 4.879 -2.992 1.00 0.00 C ATOM 432 O CYS A 41 3.058 5.584 -2.053 1.00 0.00 O ATOM 433 CB CYS A 41 4.359 3.107 -1.401 1.00 0.00 C ATOM 434 SG CYS A 41 3.340 2.124 -0.246 1.00 0.00 S ATOM 0 H CYS A 41 5.583 2.635 -3.616 1.00 0.00 H new ATOM 0 HA CYS A 41 2.823 2.896 -2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.311 2.591 -1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.576 4.063 -0.925 1.00 0.00 H new ATOM 439 N ASP A 42 3.689 5.385 -4.189 1.00 0.00 N ATOM 440 CA ASP A 42 4.021 6.769 -4.581 1.00 0.00 C ATOM 441 C ASP A 42 5.131 7.463 -3.753 1.00 0.00 C ATOM 442 O ASP A 42 5.613 8.546 -4.088 1.00 0.00 O ATOM 443 CB ASP A 42 2.734 7.601 -4.717 1.00 0.00 C ATOM 444 CG ASP A 42 2.951 8.927 -5.469 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.351 8.892 -6.658 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.675 10.008 -4.892 1.00 0.00 O ATOM 0 H ASP A 42 3.681 4.776 -5.007 1.00 0.00 H new ATOM 0 HA ASP A 42 4.495 6.698 -5.560 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.981 7.012 -5.240 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.339 7.814 -3.724 1.00 0.00 H new ATOM 451 N ASP A 43 5.616 6.764 -2.732 1.00 0.00 N ATOM 452 CA ASP A 43 6.797 7.013 -1.915 1.00 0.00 C ATOM 453 C ASP A 43 7.769 5.828 -1.927 1.00 0.00 C ATOM 454 O ASP A 43 8.875 5.897 -1.392 1.00 0.00 O ATOM 455 CB ASP A 43 6.335 7.363 -0.501 1.00 0.00 C ATOM 456 CG ASP A 43 7.311 8.202 0.339 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.206 8.889 -0.209 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.101 8.232 1.575 1.00 0.00 O ATOM 0 H ASP A 43 5.138 5.917 -2.424 1.00 0.00 H new ATOM 0 HA ASP A 43 7.357 7.850 -2.333 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.391 7.903 -0.572 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.132 6.435 0.034 1.00 0.00 H new ATOM 463 N GLY A 44 7.346 4.720 -2.541 1.00 0.00 N ATOM 464 CA GLY A 44 8.082 3.451 -2.481 1.00 0.00 C ATOM 465 C GLY A 44 8.151 2.812 -1.103 1.00 0.00 C ATOM 466 O GLY A 44 8.936 1.896 -0.888 1.00 0.00 O ATOM 0 H GLY A 44 6.488 4.675 -3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.616 2.745 -3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.098 3.621 -2.838 1.00 0.00 H new ATOM 470 N ARG A 45 7.304 3.257 -0.173 1.00 0.00 N ATOM 471 CA ARG A 45 7.259 2.785 1.221 1.00 0.00 C ATOM 472 C ARG A 45 6.601 1.420 1.358 1.00 0.00 C ATOM 473 O ARG A 45 6.452 0.908 2.466 1.00 0.00 O ATOM 474 CB ARG A 45 6.697 3.857 2.179 1.00 0.00 C ATOM 475 CG ARG A 45 5.182 4.108 2.081 1.00 0.00 C ATOM 476 CD ARG A 45 4.654 4.995 3.216 1.00 0.00 C ATOM 477 NE ARG A 45 5.178 6.371 3.152 1.00 0.00 N ATOM 478 CZ ARG A 45 5.005 7.328 4.044 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.257 7.175 5.101 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.593 8.473 3.879 1.00 0.00 N ATOM 0 H ARG A 45 6.608 3.977 -0.370 1.00 0.00 H new ATOM 0 HA ARG A 45 8.290 2.626 1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.933 3.564 3.202 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.216 4.797 1.989 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.957 4.578 1.124 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.658 3.153 2.098 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.565 5.023 3.174 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.925 4.552 4.174 1.00 0.00 H new ATOM 0 HE ARG A 45 5.734 6.609 2.330 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.778 6.289 5.263 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.151 7.941 5.766 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.185 8.629 3.063 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.463 9.217 4.565 1.00 0.00 H new ATOM 494 N ASP A 46 6.246 0.812 0.227 1.00 0.00 N ATOM 495 CA ASP A 46 5.878 -0.578 0.144 1.00 0.00 C ATOM 496 C ASP A 46 7.101 -1.480 0.190 1.00 0.00 C ATOM 497 O ASP A 46 7.043 -2.617 0.661 1.00 0.00 O ATOM 498 CB ASP A 46 5.115 -0.859 -1.146 1.00 0.00 C ATOM 499 CG ASP A 46 5.879 -0.506 -2.427 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.344 0.653 -2.553 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.987 -1.379 -3.313 1.00 0.00 O ATOM 0 H ASP A 46 6.209 1.294 -0.671 1.00 0.00 H new ATOM 0 HA ASP A 46 5.243 -0.791 1.004 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.852 -1.916 -1.175 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.180 -0.299 -1.130 1.00 0.00 H new ATOM 506 N GLU A 47 8.219 -0.960 -0.303 1.00 0.00 N ATOM 507 CA GLU A 47 9.482 -1.676 -0.282 1.00 0.00 C ATOM 508 C GLU A 47 10.159 -1.628 1.085 1.00 0.00 C ATOM 509 O GLU A 47 10.864 -2.558 1.485 1.00 0.00 O ATOM 510 CB GLU A 47 10.414 -1.050 -1.311 1.00 0.00 C ATOM 511 CG GLU A 47 9.948 -1.372 -2.721 1.00 0.00 C ATOM 512 CD GLU A 47 10.473 -2.748 -3.143 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.661 -2.848 -3.533 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.703 -3.734 -3.068 1.00 0.00 O ATOM 0 H GLU A 47 8.272 -0.034 -0.726 1.00 0.00 H new ATOM 0 HA GLU A 47 9.275 -2.721 -0.512 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.446 0.030 -1.171 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.428 -1.421 -1.164 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.859 -1.360 -2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.304 -0.609 -3.414 1.00 0.00 H new ATOM 521 N TRP A 48 9.966 -0.507 1.775 1.00 0.00 N ATOM 522 CA TRP A 48 10.767 -0.079 2.913 1.00 0.00 C ATOM 523 C TRP A 48 10.676 -1.047 4.086 1.00 0.00 C ATOM 524 O TRP A 48 9.654 -1.197 4.761 1.00 0.00 O ATOM 525 CB TRP A 48 10.405 1.320 3.386 1.00 0.00 C ATOM 526 CG TRP A 48 10.592 2.474 2.455 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.995 2.464 1.164 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.277 3.855 2.763 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.846 3.733 0.629 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.419 4.640 1.584 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.819 4.484 3.934 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.102 6.009 1.576 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.532 5.862 3.946 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.674 6.622 2.770 1.00 0.00 C ATOM 0 H TRP A 48 9.220 0.150 1.547 1.00 0.00 H new ATOM 0 HA TRP A 48 11.795 -0.068 2.550 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.357 1.305 3.684 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.988 1.524 4.284 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.373 1.602 0.634 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.028 3.970 -0.346 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.686 3.903 4.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.185 6.584 0.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.203 6.337 4.859 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.454 7.679 2.783 1.00 0.00 H new ATOM 545 N GLY A 49 11.803 -1.706 4.297 1.00 0.00 N ATOM 546 CA GLY A 49 12.030 -2.685 5.352 1.00 0.00 C ATOM 547 C GLY A 49 11.372 -4.048 5.098 1.00 0.00 C ATOM 548 O GLY A 49 11.537 -4.948 5.924 1.00 0.00 O ATOM 0 H GLY A 49 12.626 -1.568 3.710 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.104 -2.829 5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.654 -2.282 6.293 1.00 0.00 H new ATOM 552 N CYS A 50 10.648 -4.221 3.978 1.00 0.00 N ATOM 553 CA CYS A 50 9.951 -5.435 3.551 1.00 0.00 C ATOM 554 C CYS A 50 9.122 -6.158 4.647 1.00 0.00 C ATOM 555 O CYS A 50 8.889 -7.371 4.594 1.00 0.00 O ATOM 556 CB CYS A 50 11.038 -6.255 2.840 1.00 0.00 C ATOM 557 SG CYS A 50 10.681 -7.866 2.083 1.00 0.00 S ATOM 0 H CYS A 50 10.530 -3.463 3.306 1.00 0.00 H new ATOM 0 HA CYS A 50 9.126 -5.219 2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.447 -5.621 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.835 -6.417 3.565 1.00 0.00 H new ATOM 562 N GLY A 51 8.643 -5.397 5.640 1.00 0.00 N ATOM 563 CA GLY A 51 7.860 -5.860 6.797 1.00 0.00 C ATOM 564 C GLY A 51 7.695 -4.793 7.880 1.00 0.00 C ATOM 565 O GLY A 51 7.286 -3.659 7.545 1.00 0.00 O ATOM 0 H GLY A 51 8.798 -4.389 5.660 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.875 -6.178 6.457 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.346 -6.735 7.229 1.00 0.00 H new