USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 328 hydrogens (6 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 NoAdj-H: B 1 PCA H1 : B 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: B 1 PCA H3 : B 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 8 TYR OH : rot 180:sc= 1.16 USER MOD Set 1.2: B 11 TYR OH : rot 68:sc= 1.2 USER MOD Single : A 1 VAL N :NH3+ -130:sc= 2.12 (180deg=0.451) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 34:sc= 0.88 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot -107:sc= 1.08 USER MOD Single : A 19 TYR OH : rot 180:sc= 0.612 USER MOD Single : A 22 TYR OH : rot -92:sc= 0.699 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : B 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 TYR OH : rot 155:sc= 1.25 USER MOD Single : B 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 6 LYS NZ :NH3+ -168:sc= 0.85 (180deg=0.359) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.303 33.353 -17.318 1.00 0.00 N1+ ATOM 2 CA VAL A 1 2.083 33.577 -15.863 1.00 0.00 C ATOM 3 C VAL A 1 2.463 35.033 -15.499 1.00 0.00 C ATOM 4 O VAL A 1 1.585 35.785 -15.076 1.00 0.00 O ATOM 5 CB VAL A 1 2.773 32.484 -14.999 1.00 0.00 C ATOM 6 CG1 VAL A 1 2.491 32.681 -13.499 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.314 31.059 -15.362 1.00 0.00 C ATOM 0 H1 VAL A 1 1.452 32.924 -17.736 1.00 0.00 H new ATOM 0 H2 VAL A 1 2.497 34.262 -17.784 1.00 0.00 H new ATOM 0 H3 VAL A 1 3.114 32.715 -17.452 1.00 0.00 H new ATOM 0 HA VAL A 1 1.025 33.467 -15.627 1.00 0.00 H new ATOM 0 HB VAL A 1 3.837 32.592 -15.210 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.990 31.898 -12.929 1.00 0.00 H new ATOM 0 HG12 VAL A 1 2.866 33.655 -13.183 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.417 32.631 -13.321 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.829 30.338 -14.727 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.238 30.973 -15.210 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.550 30.856 -16.407 1.00 0.00 H new ATOM 19 N ARG A 2 3.736 35.431 -15.628 1.00 0.00 N ATOM 20 CA ARG A 2 4.140 36.831 -15.360 1.00 0.00 C ATOM 21 C ARG A 2 4.737 37.398 -16.666 1.00 0.00 C ATOM 22 O ARG A 2 5.880 37.115 -17.032 1.00 0.00 O ATOM 23 CB ARG A 2 5.119 36.947 -14.176 1.00 0.00 C ATOM 24 CG ARG A 2 4.450 36.663 -12.819 1.00 0.00 C ATOM 25 CD ARG A 2 5.202 37.335 -11.661 1.00 0.00 C ATOM 26 NE ARG A 2 4.532 37.075 -10.367 1.00 0.00 N ATOM 27 CZ ARG A 2 3.483 37.771 -9.923 1.00 0.00 C ATOM 28 NH1 ARG A 2 2.912 38.738 -10.612 1.00 0.00 N ATOM 29 NH2 ARG A 2 2.990 37.475 -8.746 1.00 0.00 N ATOM 0 H ARG A 2 4.500 34.818 -15.912 1.00 0.00 H new ATOM 0 HA ARG A 2 3.270 37.414 -15.060 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.944 36.249 -14.323 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.548 37.949 -14.162 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.420 37.020 -12.840 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.411 35.587 -12.651 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.226 36.964 -11.625 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.258 38.410 -11.835 1.00 0.00 H new ATOM 0 HE ARG A 2 4.892 36.321 -9.781 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.270 38.987 -11.534 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.112 39.237 -10.223 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.407 36.728 -8.192 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.189 37.992 -8.384 1.00 0.00 H new ATOM 43 N ARG A 3 3.940 38.204 -17.366 1.00 0.00 N ATOM 44 CA ARG A 3 4.346 38.785 -18.659 1.00 0.00 C ATOM 45 C ARG A 3 5.004 40.166 -18.456 1.00 0.00 C ATOM 46 O ARG A 3 4.327 41.188 -18.321 1.00 0.00 O ATOM 47 CB ARG A 3 3.065 38.844 -19.517 1.00 0.00 C ATOM 48 CG ARG A 3 3.311 38.999 -21.028 1.00 0.00 C ATOM 49 CD ARG A 3 1.984 38.827 -21.784 1.00 0.00 C ATOM 50 NE ARG A 3 2.122 38.822 -23.255 1.00 0.00 N ATOM 51 CZ ARG A 3 2.514 37.759 -23.956 1.00 0.00 C ATOM 52 NH1 ARG A 3 2.993 36.660 -23.410 1.00 0.00 N ATOM 53 NH2 ARG A 3 2.400 37.815 -25.258 1.00 0.00 N ATOM 0 H ARG A 3 3.004 38.474 -17.063 1.00 0.00 H new ATOM 0 HA ARG A 3 5.103 38.184 -19.163 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.488 37.935 -19.348 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.453 39.678 -19.175 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.737 39.980 -21.239 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.034 38.257 -21.367 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.519 37.892 -21.471 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.308 39.632 -21.496 1.00 0.00 H new ATOM 0 HE ARG A 3 1.905 39.680 -23.762 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.080 36.590 -22.396 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.277 35.879 -24.001 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.022 38.652 -25.701 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.689 37.021 -25.830 1.00 0.00 H new ATOM 67 N LEU A 4 6.340 40.192 -18.449 1.00 0.00 N ATOM 68 CA LEU A 4 7.089 41.453 -18.253 1.00 0.00 C ATOM 69 C LEU A 4 7.157 42.246 -19.583 1.00 0.00 C ATOM 70 O LEU A 4 8.112 42.140 -20.356 1.00 0.00 O ATOM 71 CB LEU A 4 8.497 41.139 -17.689 1.00 0.00 C ATOM 72 CG LEU A 4 8.580 40.854 -16.172 1.00 0.00 C ATOM 73 CD1 LEU A 4 7.890 39.551 -15.746 1.00 0.00 C ATOM 74 CD2 LEU A 4 10.052 40.782 -15.750 1.00 0.00 C ATOM 0 H LEU A 4 6.927 39.367 -18.575 1.00 0.00 H new ATOM 0 HA LEU A 4 6.572 42.082 -17.528 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.894 40.275 -18.222 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.152 41.981 -17.915 1.00 0.00 H new ATOM 0 HG LEU A 4 8.055 41.672 -15.679 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.991 39.421 -14.669 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.833 39.596 -16.008 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.355 38.709 -16.258 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.114 40.581 -14.680 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.549 39.982 -16.299 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.540 41.731 -15.970 1.00 0.00 H new ATOM 86 N MET A 5 6.124 43.056 -19.830 1.00 0.00 N ATOM 87 CA MET A 5 6.037 43.867 -21.062 1.00 0.00 C ATOM 88 C MET A 5 6.027 45.366 -20.681 1.00 0.00 C ATOM 89 O MET A 5 4.972 45.987 -20.536 1.00 0.00 O ATOM 90 CB MET A 5 4.772 43.401 -21.814 1.00 0.00 C ATOM 91 CG MET A 5 4.574 44.040 -23.196 1.00 0.00 C ATOM 92 SD MET A 5 5.908 43.551 -24.304 1.00 0.00 S ATOM 93 CE MET A 5 5.258 44.207 -25.849 1.00 0.00 C ATOM 0 H MET A 5 5.333 43.172 -19.197 1.00 0.00 H new ATOM 0 HA MET A 5 6.893 43.735 -21.724 1.00 0.00 H new ATOM 0 HB2 MET A 5 4.815 42.318 -21.932 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.899 43.620 -21.199 1.00 0.00 H new ATOM 0 HG2 MET A 5 3.615 43.733 -23.613 1.00 0.00 H new ATOM 0 HG3 MET A 5 4.548 45.126 -23.103 1.00 0.00 H new ATOM 0 HE1 MET A 5 5.958 43.996 -26.657 1.00 0.00 H new ATOM 0 HE2 MET A 5 4.299 43.738 -26.068 1.00 0.00 H new ATOM 0 HE3 MET A 5 5.123 45.285 -25.758 1.00 0.00 H new ATOM 103 N PHE A 6 7.221 45.944 -20.516 1.00 0.00 N ATOM 104 CA PHE A 6 7.346 47.376 -20.154 1.00 0.00 C ATOM 105 C PHE A 6 7.231 48.316 -21.382 1.00 0.00 C ATOM 106 O PHE A 6 6.503 49.309 -21.331 1.00 0.00 O ATOM 107 CB PHE A 6 8.665 47.562 -19.371 1.00 0.00 C ATOM 108 CG PHE A 6 8.776 48.919 -18.676 1.00 0.00 C ATOM 109 CD1 PHE A 6 8.199 49.109 -17.441 1.00 0.00 C ATOM 110 CD2 PHE A 6 9.450 49.957 -19.278 1.00 0.00 C ATOM 111 CE1 PHE A 6 8.294 50.326 -16.814 1.00 0.00 C ATOM 112 CE2 PHE A 6 9.543 51.175 -18.650 1.00 0.00 C ATOM 113 CZ PHE A 6 8.966 51.359 -17.419 1.00 0.00 C ATOM 0 H PHE A 6 8.110 45.457 -20.624 1.00 0.00 H new ATOM 0 HA PHE A 6 6.510 47.664 -19.517 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.749 46.772 -18.624 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.505 47.444 -20.056 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.670 48.298 -16.964 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.907 49.814 -20.246 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.840 50.471 -15.845 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.071 51.988 -19.126 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.040 52.317 -16.926 1.00 0.00 H new ATOM 123 N SER A 7 7.951 48.031 -22.476 1.00 0.00 N ATOM 124 CA SER A 7 7.871 48.860 -23.696 1.00 0.00 C ATOM 125 C SER A 7 6.570 48.533 -24.467 1.00 0.00 C ATOM 126 O SER A 7 6.484 47.519 -25.166 1.00 0.00 O ATOM 127 CB SER A 7 9.127 48.604 -24.549 1.00 0.00 C ATOM 128 OG SER A 7 9.173 47.254 -25.008 1.00 0.00 O ATOM 0 H SER A 7 8.592 47.240 -22.546 1.00 0.00 H new ATOM 0 HA SER A 7 7.838 49.919 -23.441 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.134 49.282 -25.403 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.019 48.822 -23.962 1.00 0.00 H new ATOM 0 HG SER A 7 8.262 46.937 -25.182 1.00 0.00 H new ATOM 134 N TYR A 8 5.564 49.403 -24.341 1.00 0.00 N ATOM 135 CA TYR A 8 4.251 49.161 -24.980 1.00 0.00 C ATOM 136 C TYR A 8 4.250 49.527 -26.482 1.00 0.00 C ATOM 137 O TYR A 8 3.927 50.646 -26.886 1.00 0.00 O ATOM 138 CB TYR A 8 3.148 49.918 -24.203 1.00 0.00 C ATOM 139 CG TYR A 8 2.960 49.436 -22.762 1.00 0.00 C ATOM 140 CD1 TYR A 8 2.400 48.203 -22.510 1.00 0.00 C ATOM 141 CD2 TYR A 8 3.388 50.214 -21.710 1.00 0.00 C ATOM 142 CE1 TYR A 8 2.290 47.746 -21.220 1.00 0.00 C ATOM 143 CE2 TYR A 8 3.275 49.755 -20.421 1.00 0.00 C ATOM 144 CZ TYR A 8 2.734 48.519 -20.177 1.00 0.00 C ATOM 145 OH TYR A 8 2.655 48.055 -18.890 1.00 0.00 O ATOM 0 H TYR A 8 5.623 50.273 -23.811 1.00 0.00 H new ATOM 0 HA TYR A 8 4.043 48.092 -24.935 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.390 50.981 -24.191 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.204 49.812 -24.737 1.00 0.00 H new ATOM 0 HD1 TYR A 8 2.047 47.594 -23.329 1.00 0.00 H new ATOM 0 HD2 TYR A 8 3.814 51.188 -21.899 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.854 46.777 -21.026 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.613 50.368 -19.598 1.00 0.00 H new ATOM 0 HH TYR A 8 3.015 48.729 -18.276 1.00 0.00 H new ATOM 155 N ILE A 9 4.601 48.540 -27.306 1.00 0.00 N ATOM 156 CA ILE A 9 4.632 48.704 -28.774 1.00 0.00 C ATOM 157 C ILE A 9 3.237 48.386 -29.387 1.00 0.00 C ATOM 158 O ILE A 9 2.345 47.859 -28.714 1.00 0.00 O ATOM 159 CB ILE A 9 5.815 47.822 -29.281 1.00 0.00 C ATOM 160 CG1 ILE A 9 6.314 48.292 -30.661 1.00 0.00 C ATOM 161 CG2 ILE A 9 5.496 46.311 -29.289 1.00 0.00 C ATOM 162 CD1 ILE A 9 7.653 47.674 -31.084 1.00 0.00 C ATOM 0 H ILE A 9 4.871 47.610 -26.987 1.00 0.00 H new ATOM 0 HA ILE A 9 4.817 49.729 -29.094 1.00 0.00 H new ATOM 0 HB ILE A 9 6.620 47.958 -28.558 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.561 48.049 -31.410 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.414 49.377 -30.650 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.362 45.758 -29.653 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.256 45.985 -28.277 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.645 46.122 -29.943 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.936 48.055 -32.065 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.421 47.938 -30.357 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.555 46.589 -31.130 1.00 0.00 H new ATOM 174 N SER A 10 3.035 48.686 -30.675 1.00 0.00 N ATOM 175 CA SER A 10 1.734 48.412 -31.337 1.00 0.00 C ATOM 176 C SER A 10 1.543 46.919 -31.737 1.00 0.00 C ATOM 177 O SER A 10 1.362 46.576 -32.907 1.00 0.00 O ATOM 178 CB SER A 10 1.599 49.368 -32.539 1.00 0.00 C ATOM 179 OG SER A 10 1.577 50.726 -32.104 1.00 0.00 O ATOM 0 H SER A 10 3.737 49.112 -31.280 1.00 0.00 H new ATOM 0 HA SER A 10 0.931 48.598 -30.624 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.431 49.215 -33.227 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.685 49.142 -33.089 1.00 0.00 H new ATOM 0 HG SER A 10 1.493 51.317 -32.881 1.00 0.00 H new ATOM 185 N ASP A 11 1.562 46.040 -30.730 1.00 0.00 N ATOM 186 CA ASP A 11 1.390 44.584 -30.920 1.00 0.00 C ATOM 187 C ASP A 11 0.369 44.050 -29.885 1.00 0.00 C ATOM 188 O ASP A 11 -0.752 43.688 -30.251 1.00 0.00 O ATOM 189 CB ASP A 11 2.783 43.917 -30.853 1.00 0.00 C ATOM 190 CG ASP A 11 2.756 42.396 -30.981 1.00 0.00 C ATOM 191 OD1 ASP A 11 2.403 41.888 -32.066 1.00 0.00 O ATOM 192 OD2 ASP A 11 3.094 41.706 -29.995 1.00 0.00 O ATOM 0 H ASP A 11 1.697 46.312 -29.756 1.00 0.00 H new ATOM 0 HA ASP A 11 0.973 44.341 -31.897 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.408 44.326 -31.647 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.255 44.182 -29.907 1.00 0.00 H new ATOM 197 N GLU A 12 0.727 44.036 -28.591 1.00 0.00 N ATOM 198 CA GLU A 12 -0.169 43.510 -27.536 1.00 0.00 C ATOM 199 C GLU A 12 -1.261 44.525 -27.089 1.00 0.00 C ATOM 200 O GLU A 12 -1.349 44.925 -25.925 1.00 0.00 O ATOM 201 CB GLU A 12 0.745 43.041 -26.379 1.00 0.00 C ATOM 202 CG GLU A 12 0.064 42.102 -25.363 1.00 0.00 C ATOM 203 CD GLU A 12 -0.175 40.697 -25.897 1.00 0.00 C ATOM 204 OE1 GLU A 12 -1.161 40.479 -26.634 1.00 0.00 O ATOM 205 OE2 GLU A 12 0.629 39.799 -25.567 1.00 0.00 O ATOM 0 H GLU A 12 1.624 44.379 -28.247 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.755 42.675 -27.919 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.611 42.531 -26.801 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.118 43.918 -25.850 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.681 42.041 -24.467 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.890 42.535 -25.064 1.00 0.00 H new ATOM 212 N GLN A 13 -2.124 44.919 -28.030 1.00 0.00 N ATOM 213 CA GLN A 13 -3.217 45.879 -27.748 1.00 0.00 C ATOM 214 C GLN A 13 -4.532 45.121 -27.451 1.00 0.00 C ATOM 215 O GLN A 13 -5.111 45.271 -26.374 1.00 0.00 O ATOM 216 CB GLN A 13 -3.357 46.875 -28.921 1.00 0.00 C ATOM 217 CG GLN A 13 -2.133 47.795 -29.105 1.00 0.00 C ATOM 218 CD GLN A 13 -2.308 48.774 -30.263 1.00 0.00 C ATOM 219 OE1 GLN A 13 -2.802 49.886 -30.100 1.00 0.00 O ATOM 220 NE2 GLN A 13 -1.913 48.386 -31.457 1.00 0.00 N ATOM 0 H GLN A 13 -2.094 44.593 -28.996 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.978 46.459 -26.857 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.522 46.316 -29.842 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.242 47.491 -28.759 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.960 48.353 -28.185 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.247 47.185 -29.280 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.504 47.460 -31.583 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.016 49.011 -32.256 1.00 0.00 H new ATOM 229 N TRP A 14 -5.014 44.325 -28.410 1.00 0.00 N ATOM 230 CA TRP A 14 -6.228 43.499 -28.228 1.00 0.00 C ATOM 231 C TRP A 14 -6.026 42.227 -29.085 1.00 0.00 C ATOM 232 O TRP A 14 -6.596 42.062 -30.164 1.00 0.00 O ATOM 233 CB TRP A 14 -7.527 44.296 -28.501 1.00 0.00 C ATOM 234 CG TRP A 14 -7.675 44.956 -29.874 1.00 0.00 C ATOM 235 CD1 TRP A 14 -7.127 46.191 -30.265 1.00 0.00 C ATOM 236 CD2 TRP A 14 -8.416 44.522 -30.953 1.00 0.00 C ATOM 237 NE1 TRP A 14 -7.508 46.528 -31.575 1.00 0.00 N ATOM 238 CE2 TRP A 14 -8.310 45.469 -31.969 1.00 0.00 C ATOM 239 CE3 TRP A 14 -9.183 43.382 -31.123 1.00 0.00 C ATOM 240 CZ2 TRP A 14 -8.974 45.284 -33.170 1.00 0.00 C ATOM 241 CZ3 TRP A 14 -9.837 43.207 -32.322 1.00 0.00 C ATOM 242 CH2 TRP A 14 -9.735 44.145 -33.332 1.00 0.00 C ATOM 0 H TRP A 14 -4.583 44.230 -29.330 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.364 43.194 -27.190 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.372 43.622 -28.359 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.610 45.075 -27.743 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.494 46.802 -29.639 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.254 47.358 -32.111 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -9.266 42.648 -30.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.898 46.015 -33.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.439 42.323 -32.476 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.259 43.984 -34.262 1.00 0.00 H new ATOM 253 N THR A 15 -5.176 41.319 -28.596 1.00 0.00 N ATOM 254 CA THR A 15 -4.835 40.089 -29.344 1.00 0.00 C ATOM 255 C THR A 15 -5.846 38.940 -29.077 1.00 0.00 C ATOM 256 O THR A 15 -6.236 38.726 -27.926 1.00 0.00 O ATOM 257 CB THR A 15 -3.381 39.664 -29.019 1.00 0.00 C ATOM 258 OG1 THR A 15 -3.192 39.555 -27.611 1.00 0.00 O ATOM 259 CG2 THR A 15 -2.345 40.644 -29.585 1.00 0.00 C ATOM 0 H THR A 15 -4.710 41.404 -27.692 1.00 0.00 H new ATOM 0 HA THR A 15 -4.904 40.308 -30.410 1.00 0.00 H new ATOM 0 HB THR A 15 -3.230 38.695 -29.494 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.646 40.305 -27.295 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.342 40.301 -29.330 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.446 40.695 -30.669 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.509 41.634 -29.159 1.00 0.00 H new ATOM 267 N PRO A 16 -6.286 38.163 -30.094 1.00 0.00 N ATOM 268 CA PRO A 16 -7.256 37.061 -29.886 1.00 0.00 C ATOM 269 C PRO A 16 -6.729 35.778 -29.195 1.00 0.00 C ATOM 270 O PRO A 16 -7.522 35.018 -28.637 1.00 0.00 O ATOM 271 CB PRO A 16 -7.712 36.777 -31.326 1.00 0.00 C ATOM 272 CG PRO A 16 -6.523 37.163 -32.207 1.00 0.00 C ATOM 273 CD PRO A 16 -5.913 38.373 -31.503 1.00 0.00 C ATOM 0 HA PRO A 16 -8.033 37.361 -29.183 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.974 35.727 -31.456 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.597 37.360 -31.581 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.806 36.346 -32.288 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.841 37.410 -33.220 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.831 38.412 -31.632 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.314 39.309 -31.891 1.00 0.00 H new ATOM 281 N PHE A 17 -5.420 35.519 -29.236 1.00 0.00 N ATOM 282 CA PHE A 17 -4.846 34.308 -28.618 1.00 0.00 C ATOM 283 C PHE A 17 -4.425 34.605 -27.162 1.00 0.00 C ATOM 284 O PHE A 17 -3.369 35.189 -26.905 1.00 0.00 O ATOM 285 CB PHE A 17 -3.649 33.832 -29.472 1.00 0.00 C ATOM 286 CG PHE A 17 -4.038 33.280 -30.846 1.00 0.00 C ATOM 287 CD1 PHE A 17 -4.527 31.998 -30.961 1.00 0.00 C ATOM 288 CD2 PHE A 17 -3.894 34.055 -31.975 1.00 0.00 C ATOM 289 CE1 PHE A 17 -4.869 31.497 -32.192 1.00 0.00 C ATOM 290 CE2 PHE A 17 -4.238 33.553 -33.206 1.00 0.00 C ATOM 291 CZ PHE A 17 -4.724 32.274 -33.314 1.00 0.00 C ATOM 0 H PHE A 17 -4.735 36.125 -29.687 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.590 33.512 -28.586 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.961 34.666 -29.610 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.109 33.061 -28.923 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -4.642 31.385 -30.079 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.509 35.061 -31.892 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.252 30.491 -32.278 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.126 34.165 -34.089 1.00 0.00 H new ATOM 0 HZ PHE A 17 -4.993 31.879 -34.283 1.00 0.00 H new ATOM 301 N LEU A 18 -5.254 34.185 -26.201 1.00 0.00 N ATOM 302 CA LEU A 18 -4.954 34.409 -24.769 1.00 0.00 C ATOM 303 C LEU A 18 -4.154 33.194 -24.230 1.00 0.00 C ATOM 304 O LEU A 18 -4.712 32.260 -23.648 1.00 0.00 O ATOM 305 CB LEU A 18 -6.298 34.681 -24.052 1.00 0.00 C ATOM 306 CG LEU A 18 -6.206 35.439 -22.711 1.00 0.00 C ATOM 307 CD1 LEU A 18 -7.611 35.855 -22.262 1.00 0.00 C ATOM 308 CD2 LEU A 18 -5.563 34.612 -21.591 1.00 0.00 C ATOM 0 H LEU A 18 -6.130 33.693 -26.378 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.319 35.276 -24.590 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.938 35.251 -24.726 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.792 33.726 -23.874 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.570 36.306 -22.887 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.547 36.390 -21.315 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.057 36.504 -23.016 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.230 34.967 -22.135 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.529 35.203 -20.676 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.152 33.711 -21.419 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.550 34.333 -21.881 1.00 0.00 H new ATOM 320 N TYR A 19 -2.831 33.223 -24.426 1.00 0.00 N ATOM 321 CA TYR A 19 -1.948 32.097 -24.027 1.00 0.00 C ATOM 322 C TYR A 19 -1.132 32.265 -22.719 1.00 0.00 C ATOM 323 O TYR A 19 -0.882 31.263 -22.047 1.00 0.00 O ATOM 324 CB TYR A 19 -1.040 31.719 -25.224 1.00 0.00 C ATOM 325 CG TYR A 19 -0.086 32.801 -25.745 1.00 0.00 C ATOM 326 CD1 TYR A 19 1.174 32.942 -25.209 1.00 0.00 C ATOM 327 CD2 TYR A 19 -0.475 33.620 -26.782 1.00 0.00 C ATOM 328 CE1 TYR A 19 2.030 33.899 -25.696 1.00 0.00 C ATOM 329 CE2 TYR A 19 0.380 34.578 -27.267 1.00 0.00 C ATOM 330 CZ TYR A 19 1.632 34.717 -26.724 1.00 0.00 C ATOM 331 OH TYR A 19 2.489 35.668 -27.210 1.00 0.00 O ATOM 0 H TYR A 19 -2.340 34.007 -24.856 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.625 31.283 -23.768 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.444 30.852 -24.937 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.680 31.406 -26.049 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.491 32.297 -24.402 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.458 33.508 -27.216 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.016 34.008 -25.270 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.067 35.222 -28.076 1.00 0.00 H new ATOM 0 HH TYR A 19 2.053 36.161 -27.936 1.00 0.00 H new ATOM 341 N ASP A 20 -0.712 33.480 -22.339 1.00 0.00 N ATOM 342 CA ASP A 20 0.113 33.673 -21.118 1.00 0.00 C ATOM 343 C ASP A 20 -0.550 33.242 -19.780 1.00 0.00 C ATOM 344 O ASP A 20 0.111 32.637 -18.931 1.00 0.00 O ATOM 345 CB ASP A 20 0.567 35.147 -21.079 1.00 0.00 C ATOM 346 CG ASP A 20 1.821 35.385 -20.243 1.00 0.00 C ATOM 347 OD1 ASP A 20 1.761 35.266 -19.001 1.00 0.00 O ATOM 348 OD2 ASP A 20 2.874 35.712 -20.831 1.00 0.00 O ATOM 0 H ASP A 20 -0.922 34.340 -22.846 1.00 0.00 H new ATOM 0 HA ASP A 20 0.963 32.995 -21.198 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.751 35.487 -22.098 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.244 35.757 -20.681 1.00 0.00 H new ATOM 353 N PHE A 21 -1.840 33.543 -19.584 1.00 0.00 N ATOM 354 CA PHE A 21 -2.548 33.168 -18.341 1.00 0.00 C ATOM 355 C PHE A 21 -2.630 31.631 -18.146 1.00 0.00 C ATOM 356 O PHE A 21 -2.807 30.868 -19.098 1.00 0.00 O ATOM 357 CB PHE A 21 -3.943 33.830 -18.392 1.00 0.00 C ATOM 358 CG PHE A 21 -4.683 33.823 -17.056 1.00 0.00 C ATOM 359 CD1 PHE A 21 -4.467 34.830 -16.142 1.00 0.00 C ATOM 360 CD2 PHE A 21 -5.562 32.809 -16.753 1.00 0.00 C ATOM 361 CE1 PHE A 21 -5.115 34.815 -14.932 1.00 0.00 C ATOM 362 CE2 PHE A 21 -6.205 32.791 -15.540 1.00 0.00 C ATOM 363 CZ PHE A 21 -5.982 33.794 -14.631 1.00 0.00 C ATOM 0 H PHE A 21 -2.416 34.042 -20.262 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.994 33.526 -17.473 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.833 34.861 -18.729 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.551 33.315 -19.135 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.786 35.634 -16.378 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.747 32.024 -17.472 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.943 35.606 -14.217 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.886 31.987 -15.302 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.489 33.780 -13.678 1.00 0.00 H new ATOM 373 N TYR A 22 -2.508 31.183 -16.893 1.00 0.00 N ATOM 374 CA TYR A 22 -2.562 29.740 -16.574 1.00 0.00 C ATOM 375 C TYR A 22 -3.975 29.144 -16.795 1.00 0.00 C ATOM 376 O TYR A 22 -4.978 29.684 -16.323 1.00 0.00 O ATOM 377 CB TYR A 22 -2.091 29.582 -15.112 1.00 0.00 C ATOM 378 CG TYR A 22 -1.869 28.132 -14.686 1.00 0.00 C ATOM 379 CD1 TYR A 22 -0.692 27.490 -15.001 1.00 0.00 C ATOM 380 CD2 TYR A 22 -2.844 27.458 -13.986 1.00 0.00 C ATOM 381 CE1 TYR A 22 -0.496 26.185 -14.621 1.00 0.00 C ATOM 382 CE2 TYR A 22 -2.645 26.153 -13.606 1.00 0.00 C ATOM 383 CZ TYR A 22 -1.470 25.519 -13.923 1.00 0.00 C ATOM 384 OH TYR A 22 -1.270 24.216 -13.551 1.00 0.00 O ATOM 0 H TYR A 22 -2.372 31.788 -16.083 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.910 29.182 -17.246 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.162 30.136 -14.978 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.830 30.035 -14.452 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.078 28.014 -15.548 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.768 27.957 -13.735 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.427 25.683 -14.872 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.413 25.626 -13.058 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.625 23.620 -14.243 1.00 0.00 H new ATOM 394 N HIS A 23 -4.044 28.022 -17.517 1.00 0.00 N ATOM 395 CA HIS A 23 -5.339 27.354 -17.794 1.00 0.00 C ATOM 396 C HIS A 23 -5.324 25.897 -17.280 1.00 0.00 C ATOM 397 O HIS A 23 -6.094 25.575 -16.375 1.00 0.00 O ATOM 398 CB HIS A 23 -5.705 27.437 -19.296 1.00 0.00 C ATOM 399 CG HIS A 23 -5.854 28.851 -19.843 1.00 0.00 C ATOM 400 ND1 HIS A 23 -4.933 29.441 -20.690 1.00 0.00 N ATOM 401 CD2 HIS A 23 -6.881 29.760 -19.533 1.00 0.00 C ATOM 402 CE1 HIS A 23 -5.471 30.695 -20.802 1.00 0.00 C ATOM 403 NE2 HIS A 23 -6.651 30.976 -20.161 1.00 0.00 N1+ ATOM 0 H HIS A 23 -3.233 27.554 -17.921 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.120 27.884 -17.249 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.937 26.920 -19.871 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.640 26.900 -19.457 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.727 29.543 -18.898 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.973 31.453 -21.388 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.202 31.834 -20.149 1.00 0.00 H new ATOM 412 N TYR A 24 -4.456 25.039 -17.843 1.00 0.00 N ATOM 413 CA TYR A 24 -4.354 23.611 -17.455 1.00 0.00 C ATOM 414 C TYR A 24 -5.563 22.810 -17.980 1.00 0.00 C ATOM 415 O TYR A 24 -5.492 22.320 -19.130 1.00 0.00 O ATOM 416 CB TYR A 24 -4.056 23.429 -15.947 1.00 0.00 C ATOM 417 CG TYR A 24 -3.533 22.043 -15.573 1.00 0.00 C ATOM 418 CD1 TYR A 24 -4.413 21.041 -15.232 1.00 0.00 C ATOM 419 CD2 TYR A 24 -2.180 21.794 -15.552 1.00 0.00 C ATOM 420 CE1 TYR A 24 -3.944 19.801 -14.876 1.00 0.00 C ATOM 421 CE2 TYR A 24 -1.712 20.553 -15.193 1.00 0.00 C ATOM 422 CZ TYR A 24 -2.594 19.558 -14.856 1.00 0.00 C ATOM 423 OH TYR A 24 -2.124 18.323 -14.497 1.00 0.00 O ATOM 424 OXT TYR A 24 -6.578 22.665 -17.261 1.00 0.00 O ATOM 0 H TYR A 24 -3.804 25.310 -18.579 1.00 0.00 H new ATOM 0 HA TYR A 24 -3.482 23.180 -17.947 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.324 24.176 -15.640 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -4.967 23.625 -15.382 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -5.476 21.231 -15.245 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.484 22.576 -15.818 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.638 19.017 -14.612 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.649 20.361 -15.176 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.145 18.321 -14.537 1.00 0.00 H new TER 434 TYR A 24 HETATM 435 N PCA B 1 -28.591 41.812 -33.604 1.00 0.00 N1+ HETATM 436 CA PCA B 1 -28.041 43.051 -33.037 1.00 0.00 C HETATM 437 CB PCA B 1 -28.212 42.785 -31.526 1.00 0.00 C HETATM 438 CG PCA B 1 -28.305 41.264 -31.371 1.00 0.00 C HETATM 439 CD PCA B 1 -28.709 40.815 -32.757 1.00 0.00 C HETATM 440 OE PCA B 1 -29.044 39.672 -33.062 1.00 0.00 O HETATM 441 C PCA B 1 -26.587 43.323 -33.503 1.00 0.00 C HETATM 442 O PCA B 1 -26.060 42.663 -34.403 1.00 0.00 O HETATM 0 H2 PCA B 1 -29.564 41.676 -33.262 1.00 0.00 H new HETATM 0 HA PCA B 1 -28.535 43.969 -33.356 1.00 0.00 H new HETATM 0 HB2 PCA B 1 -27.369 43.183 -30.962 1.00 0.00 H new HETATM 0 HB3 PCA B 1 -29.109 43.271 -31.144 1.00 0.00 H new HETATM 0 HG2 PCA B 1 -27.354 40.829 -31.065 1.00 0.00 H new HETATM 0 HG3 PCA B 1 -29.042 40.977 -30.621 1.00 0.00 H new ATOM 449 N LEU B 2 -25.935 44.328 -32.907 1.00 0.00 N ATOM 450 CA LEU B 2 -24.540 44.664 -33.272 1.00 0.00 C ATOM 451 C LEU B 2 -23.557 43.748 -32.508 1.00 0.00 C ATOM 452 O LEU B 2 -23.335 43.910 -31.305 1.00 0.00 O ATOM 453 CB LEU B 2 -24.245 46.150 -32.963 1.00 0.00 C ATOM 454 CG LEU B 2 -25.037 47.185 -33.790 1.00 0.00 C ATOM 455 CD1 LEU B 2 -24.751 48.593 -33.254 1.00 0.00 C ATOM 456 CD2 LEU B 2 -24.678 47.140 -35.282 1.00 0.00 C ATOM 0 H LEU B 2 -26.337 44.919 -32.180 1.00 0.00 H new ATOM 0 HA LEU B 2 -24.409 44.503 -34.342 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -24.447 46.328 -31.907 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -23.181 46.328 -33.118 1.00 0.00 H new ATOM 0 HG LEU B 2 -26.094 46.938 -33.692 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -25.310 49.325 -33.837 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -25.055 48.653 -32.209 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -23.684 48.803 -33.334 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -25.262 47.887 -35.819 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -23.616 47.351 -35.407 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -24.901 46.150 -35.680 1.00 0.00 H new ATOM 468 N TYR B 3 -22.960 42.785 -33.216 1.00 0.00 N ATOM 469 CA TYR B 3 -22.008 41.841 -32.588 1.00 0.00 C ATOM 470 C TYR B 3 -20.565 42.387 -32.698 1.00 0.00 C ATOM 471 O TYR B 3 -19.842 42.110 -33.658 1.00 0.00 O ATOM 472 CB TYR B 3 -22.152 40.446 -33.240 1.00 0.00 C ATOM 473 CG TYR B 3 -23.487 39.753 -32.951 1.00 0.00 C ATOM 474 CD1 TYR B 3 -23.666 39.050 -31.782 1.00 0.00 C ATOM 475 CD2 TYR B 3 -24.522 39.843 -33.854 1.00 0.00 C ATOM 476 CE1 TYR B 3 -24.875 38.457 -31.511 1.00 0.00 C ATOM 477 CE2 TYR B 3 -25.731 39.253 -33.580 1.00 0.00 C ATOM 478 CZ TYR B 3 -25.909 38.566 -32.406 1.00 0.00 C ATOM 479 OH TYR B 3 -27.133 38.026 -32.106 1.00 0.00 O ATOM 0 H TYR B 3 -23.111 42.632 -34.213 1.00 0.00 H new ATOM 0 HA TYR B 3 -22.236 41.738 -31.527 1.00 0.00 H new ATOM 0 HB2 TYR B 3 -22.034 40.548 -34.319 1.00 0.00 H new ATOM 0 HB3 TYR B 3 -21.341 39.808 -32.889 1.00 0.00 H new ATOM 0 HD1 TYR B 3 -22.854 38.964 -31.075 1.00 0.00 H new ATOM 0 HD2 TYR B 3 -24.383 40.379 -34.781 1.00 0.00 H new ATOM 0 HE1 TYR B 3 -25.012 37.905 -30.593 1.00 0.00 H new ATOM 0 HE2 TYR B 3 -26.542 39.330 -34.289 1.00 0.00 H new ATOM 0 HH TYR B 3 -27.831 38.501 -32.603 1.00 0.00 H new ATOM 489 N GLU B 4 -20.150 43.167 -31.695 1.00 0.00 N ATOM 490 CA GLU B 4 -18.793 43.756 -31.671 1.00 0.00 C ATOM 491 C GLU B 4 -17.807 42.733 -31.056 1.00 0.00 C ATOM 492 O GLU B 4 -17.957 42.326 -29.900 1.00 0.00 O ATOM 493 CB GLU B 4 -18.873 45.080 -30.877 1.00 0.00 C ATOM 494 CG GLU B 4 -17.778 46.113 -31.209 1.00 0.00 C ATOM 495 CD GLU B 4 -16.375 45.801 -30.707 1.00 0.00 C ATOM 496 OE1 GLU B 4 -16.192 45.559 -29.494 1.00 0.00 O ATOM 497 OE2 GLU B 4 -15.426 45.870 -31.514 1.00 0.00 O ATOM 0 H GLU B 4 -20.726 43.409 -30.889 1.00 0.00 H new ATOM 0 HA GLU B 4 -18.422 43.982 -32.671 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -19.846 45.535 -31.059 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -18.822 44.850 -29.813 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -17.735 46.228 -32.292 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -18.081 47.076 -30.798 1.00 0.00 H new ATOM 504 N ASN B 5 -16.814 42.292 -31.836 1.00 0.00 N ATOM 505 CA ASN B 5 -15.845 41.287 -31.351 1.00 0.00 C ATOM 506 C ASN B 5 -14.454 41.924 -31.150 1.00 0.00 C ATOM 507 O ASN B 5 -13.661 42.056 -32.086 1.00 0.00 O ATOM 508 CB ASN B 5 -15.834 40.117 -32.358 1.00 0.00 C ATOM 509 CG ASN B 5 -14.996 38.921 -31.900 1.00 0.00 C ATOM 510 OD1 ASN B 5 -13.806 38.816 -32.182 1.00 0.00 O ATOM 511 ND2 ASN B 5 -15.593 37.995 -31.179 1.00 0.00 N ATOM 0 H ASN B 5 -16.656 42.606 -32.793 1.00 0.00 H new ATOM 0 HA ASN B 5 -16.136 40.902 -30.374 1.00 0.00 H new ATOM 0 HB2 ASN B 5 -16.859 39.787 -32.530 1.00 0.00 H new ATOM 0 HB3 ASN B 5 -15.450 40.475 -33.313 1.00 0.00 H new ATOM 0 HD21 ASN B 5 -15.066 37.185 -30.852 1.00 0.00 H new ATOM 0 HD22 ASN B 5 -16.582 38.088 -30.948 1.00 0.00 H new ATOM 518 N LYS B 6 -14.163 42.302 -29.904 1.00 0.00 N ATOM 519 CA LYS B 6 -12.856 42.893 -29.555 1.00 0.00 C ATOM 520 C LYS B 6 -12.252 42.090 -28.366 1.00 0.00 C ATOM 521 O LYS B 6 -12.483 42.463 -27.213 1.00 0.00 O ATOM 522 CB LYS B 6 -13.098 44.397 -29.315 1.00 0.00 C ATOM 523 CG LYS B 6 -11.824 45.193 -28.990 1.00 0.00 C ATOM 524 CD LYS B 6 -11.927 46.705 -29.261 1.00 0.00 C ATOM 525 CE LYS B 6 -12.967 47.468 -28.422 1.00 0.00 C ATOM 526 NZ LYS B 6 -14.298 47.473 -29.070 1.00 0.00 N1+ ATOM 0 H LYS B 6 -14.807 42.213 -29.118 1.00 0.00 H new ATOM 0 HA LYS B 6 -12.103 42.825 -30.341 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -13.565 44.825 -30.202 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -13.806 44.514 -28.494 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -11.575 45.042 -27.940 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -10.999 44.788 -29.575 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -10.949 47.153 -29.087 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -12.162 46.851 -30.315 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -13.045 47.011 -27.435 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -12.631 48.494 -28.272 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -14.916 48.157 -28.589 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -14.196 47.741 -30.070 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -14.718 46.524 -29.007 1.00 0.00 H new ATOM 540 N PRO B 7 -11.473 41.003 -28.589 1.00 0.00 N ATOM 541 CA PRO B 7 -10.912 40.182 -27.491 1.00 0.00 C ATOM 542 C PRO B 7 -10.010 40.869 -26.439 1.00 0.00 C ATOM 543 O PRO B 7 -9.463 41.957 -26.639 1.00 0.00 O ATOM 544 CB PRO B 7 -10.137 39.106 -28.268 1.00 0.00 C ATOM 545 CG PRO B 7 -10.900 38.951 -29.579 1.00 0.00 C ATOM 546 CD PRO B 7 -11.323 40.377 -29.915 1.00 0.00 C ATOM 0 HA PRO B 7 -11.721 39.842 -26.844 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -9.105 39.410 -28.444 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -10.103 38.167 -27.716 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -10.272 38.524 -30.361 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -11.761 38.293 -29.467 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -10.573 40.888 -30.519 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -12.256 40.398 -30.479 1.00 0.00 H new ATOM 554 N ARG B 8 -9.860 40.186 -25.302 1.00 0.00 N ATOM 555 CA ARG B 8 -9.028 40.685 -24.186 1.00 0.00 C ATOM 556 C ARG B 8 -7.599 40.103 -24.312 1.00 0.00 C ATOM 557 O ARG B 8 -7.417 38.883 -24.340 1.00 0.00 O ATOM 558 CB ARG B 8 -9.681 40.262 -22.849 1.00 0.00 C ATOM 559 CG ARG B 8 -11.067 40.889 -22.593 1.00 0.00 C ATOM 560 CD ARG B 8 -11.674 40.418 -21.264 1.00 0.00 C ATOM 561 NE ARG B 8 -13.033 40.981 -21.099 1.00 0.00 N ATOM 562 CZ ARG B 8 -13.811 40.716 -20.050 1.00 0.00 C ATOM 563 NH1 ARG B 8 -13.426 39.940 -19.057 1.00 0.00 N ATOM 564 NH2 ARG B 8 -15.009 41.247 -20.002 1.00 0.00 N ATOM 0 H ARG B 8 -10.301 39.284 -25.122 1.00 0.00 H new ATOM 0 HA ARG B 8 -8.960 41.772 -24.217 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.778 39.176 -22.833 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -9.015 40.535 -22.030 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.978 41.975 -22.586 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -11.739 40.629 -23.411 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -11.717 39.329 -21.241 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -11.039 40.730 -20.434 1.00 0.00 H new ATOM 0 HE ARG B 8 -13.392 41.602 -21.824 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -12.499 39.515 -19.072 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -14.055 39.765 -18.273 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -15.330 41.851 -20.759 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -15.620 41.056 -19.208 1.00 0.00 H new ATOM 578 N ARG B 9 -6.579 40.968 -24.371 1.00 0.00 N ATOM 579 CA ARG B 9 -5.179 40.496 -24.509 1.00 0.00 C ATOM 580 C ARG B 9 -4.648 39.757 -23.241 1.00 0.00 C ATOM 581 O ARG B 9 -5.090 40.072 -22.131 1.00 0.00 O ATOM 582 CB ARG B 9 -4.272 41.677 -24.948 1.00 0.00 C ATOM 583 CG ARG B 9 -3.670 42.590 -23.855 1.00 0.00 C ATOM 584 CD ARG B 9 -4.672 43.356 -22.980 1.00 0.00 C ATOM 585 NE ARG B 9 -5.306 44.438 -23.758 1.00 0.00 N ATOM 586 CZ ARG B 9 -6.221 45.264 -23.260 1.00 0.00 C ATOM 587 NH1 ARG B 9 -6.678 45.165 -22.029 1.00 0.00 N ATOM 588 NH2 ARG B 9 -6.684 46.214 -24.035 1.00 0.00 N ATOM 0 H ARG B 9 -6.684 41.982 -24.327 1.00 0.00 H new ATOM 0 HA ARG B 9 -5.155 39.736 -25.290 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -3.446 41.263 -25.527 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -4.851 42.306 -25.624 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.045 41.978 -23.204 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -3.014 43.314 -24.338 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -5.434 42.673 -22.605 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -4.163 43.773 -22.111 1.00 0.00 H new ATOM 0 HE ARG B 9 -5.027 44.559 -24.732 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -6.329 44.431 -21.413 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -7.381 45.823 -21.691 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -6.342 46.304 -24.992 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -7.387 46.863 -23.682 1.00 0.00 H new ATOM 602 N PRO B 10 -3.684 38.812 -23.335 1.00 0.00 N ATOM 603 CA PRO B 10 -3.161 38.096 -22.149 1.00 0.00 C ATOM 604 C PRO B 10 -2.151 38.911 -21.295 1.00 0.00 C ATOM 605 O PRO B 10 -1.009 38.497 -21.086 1.00 0.00 O ATOM 606 CB PRO B 10 -2.527 36.861 -22.813 1.00 0.00 C ATOM 607 CG PRO B 10 -2.088 37.326 -24.201 1.00 0.00 C ATOM 608 CD PRO B 10 -3.177 38.308 -24.620 1.00 0.00 C ATOM 0 HA PRO B 10 -3.930 37.873 -21.409 1.00 0.00 H new ATOM 0 HB2 PRO B 10 -1.678 36.496 -22.234 1.00 0.00 H new ATOM 0 HB3 PRO B 10 -3.242 36.041 -22.881 1.00 0.00 H new ATOM 0 HG2 PRO B 10 -1.109 37.804 -24.171 1.00 0.00 H new ATOM 0 HG3 PRO B 10 -2.014 36.491 -24.897 1.00 0.00 H new ATOM 0 HD2 PRO B 10 -2.779 39.112 -25.239 1.00 0.00 H new ATOM 0 HD3 PRO B 10 -3.960 37.818 -25.198 1.00 0.00 H new ATOM 616 N TYR B 11 -2.582 40.056 -20.758 1.00 0.00 N ATOM 617 CA TYR B 11 -1.692 40.898 -19.933 1.00 0.00 C ATOM 618 C TYR B 11 -1.825 40.521 -18.441 1.00 0.00 C ATOM 619 O TYR B 11 -2.716 40.992 -17.730 1.00 0.00 O ATOM 620 CB TYR B 11 -1.995 42.386 -20.215 1.00 0.00 C ATOM 621 CG TYR B 11 -0.934 43.318 -19.633 1.00 0.00 C ATOM 622 CD1 TYR B 11 0.220 43.573 -20.340 1.00 0.00 C ATOM 623 CD2 TYR B 11 -1.100 43.867 -18.382 1.00 0.00 C ATOM 624 CE1 TYR B 11 1.204 44.356 -19.790 1.00 0.00 C ATOM 625 CE2 TYR B 11 -0.112 44.646 -17.833 1.00 0.00 C ATOM 626 CZ TYR B 11 1.041 44.889 -18.538 1.00 0.00 C ATOM 627 OH TYR B 11 2.033 45.655 -17.988 1.00 0.00 O ATOM 0 H TYR B 11 -3.527 40.423 -20.873 1.00 0.00 H new ATOM 0 HA TYR B 11 -0.649 40.722 -20.198 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.061 42.543 -21.292 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -2.968 42.641 -19.796 1.00 0.00 H new ATOM 0 HD1 TYR B 11 0.351 43.157 -21.328 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -2.010 43.684 -17.830 1.00 0.00 H new ATOM 0 HE1 TYR B 11 2.109 44.553 -20.345 1.00 0.00 H new ATOM 0 HE2 TYR B 11 -0.241 45.068 -16.847 1.00 0.00 H new ATOM 0 HH TYR B 11 2.108 46.497 -18.483 1.00 0.00 H new ATOM 637 N ILE B 12 -0.914 39.663 -17.982 1.00 0.00 N ATOM 638 CA ILE B 12 -0.890 39.218 -16.571 1.00 0.00 C ATOM 639 C ILE B 12 0.553 39.428 -16.055 1.00 0.00 C ATOM 640 O ILE B 12 1.442 38.613 -16.302 1.00 0.00 O ATOM 641 CB ILE B 12 -1.459 37.772 -16.440 1.00 0.00 C ATOM 642 CG1 ILE B 12 -1.486 37.257 -14.983 1.00 0.00 C ATOM 643 CG2 ILE B 12 -0.753 36.725 -17.328 1.00 0.00 C ATOM 644 CD1 ILE B 12 -2.447 38.034 -14.075 1.00 0.00 C ATOM 0 H ILE B 12 -0.178 39.257 -18.560 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.549 39.804 -15.931 1.00 0.00 H new ATOM 0 HB ILE B 12 -2.482 37.879 -16.800 1.00 0.00 H new ATOM 0 HG12 ILE B 12 -1.771 36.205 -14.984 1.00 0.00 H new ATOM 0 HG13 ILE B 12 -0.480 37.315 -14.567 1.00 0.00 H new ATOM 0 HG21 ILE B 12 -1.212 35.748 -17.174 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.851 37.011 -18.375 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.303 36.676 -17.063 1.00 0.00 H new ATOM 0 HD11 ILE B 12 -2.413 37.617 -13.068 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -2.151 39.082 -14.044 1.00 0.00 H new ATOM 0 HD13 ILE B 12 -3.461 37.955 -14.467 1.00 0.00 H new ATOM 656 N LEU B 13 0.789 40.543 -15.359 1.00 0.00 N ATOM 657 CA LEU B 13 2.132 40.864 -14.829 1.00 0.00 C ATOM 658 C LEU B 13 2.332 40.269 -13.418 1.00 0.00 C ATOM 659 O LEU B 13 1.492 40.501 -12.518 1.00 0.00 O ATOM 660 CB LEU B 13 2.280 42.403 -14.845 1.00 0.00 C ATOM 661 CG LEU B 13 3.649 42.951 -14.387 1.00 0.00 C ATOM 662 CD1 LEU B 13 4.778 42.563 -15.349 1.00 0.00 C ATOM 663 CD2 LEU B 13 3.589 44.479 -14.277 1.00 0.00 C ATOM 664 OXT LEU B 13 3.350 39.573 -13.196 1.00 0.00 O ATOM 0 H LEU B 13 0.076 41.241 -15.146 1.00 0.00 H new ATOM 0 HA LEU B 13 2.909 40.417 -15.449 1.00 0.00 H new ATOM 0 HB2 LEU B 13 2.089 42.757 -15.858 1.00 0.00 H new ATOM 0 HB3 LEU B 13 1.507 42.830 -14.207 1.00 0.00 H new ATOM 0 HG LEU B 13 3.865 42.508 -13.415 1.00 0.00 H new ATOM 0 HD11 LEU B 13 5.722 42.970 -14.986 1.00 0.00 H new ATOM 0 HD12 LEU B 13 4.850 41.477 -15.406 1.00 0.00 H new ATOM 0 HD13 LEU B 13 4.566 42.965 -16.340 1.00 0.00 H new ATOM 0 HD21 LEU B 13 4.558 44.859 -13.953 1.00 0.00 H new ATOM 0 HD22 LEU B 13 3.339 44.904 -15.249 1.00 0.00 H new ATOM 0 HD23 LEU B 13 2.827 44.762 -13.550 1.00 0.00 H new TER 676 LEU B 13