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 24 TYR OH : rot 64:sc= 1.16 USER MOD Set 1.2: B 11 TYR OH : rot -38:sc= 1.25 USER MOD Single : A 1 VAL N :NH3+ -178:sc= 0 (180deg=-0.00319) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -39:sc= 0.814 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 45:sc= 0.108 USER MOD Single : A 19 TYR OH : rot 31:sc= 1.15 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : B 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 ASN : amide:sc= -0.141 K(o=-0.14,f=-2.3) USER MOD Single : B 6 LYS NZ :NH3+ -178:sc= 0.248 (180deg=0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.283 31.831 -18.726 1.00 0.00 N1+ ATOM 2 CA VAL A 1 7.066 33.269 -19.040 1.00 0.00 C ATOM 3 C VAL A 1 6.692 34.055 -17.744 1.00 0.00 C ATOM 4 O VAL A 1 5.871 33.597 -16.940 1.00 0.00 O ATOM 5 CB VAL A 1 6.050 33.495 -20.214 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.582 32.996 -21.579 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.624 32.937 -19.984 1.00 0.00 C ATOM 0 H1 VAL A 1 7.564 31.326 -19.590 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.034 31.741 -18.012 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.402 31.420 -18.356 1.00 0.00 H new ATOM 0 HA VAL A 1 8.007 33.674 -19.412 1.00 0.00 H new ATOM 0 HB VAL A 1 5.958 34.581 -20.233 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.834 33.180 -22.350 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.500 33.529 -21.829 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.787 31.927 -21.521 1.00 0.00 H new ATOM 0 HG21 VAL A 1 4.006 33.148 -20.856 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.676 31.859 -19.828 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.185 33.410 -19.105 1.00 0.00 H new ATOM 19 N ARG A 2 7.283 35.256 -17.565 1.00 0.00 N ATOM 20 CA ARG A 2 6.979 36.154 -16.414 1.00 0.00 C ATOM 21 C ARG A 2 7.020 37.631 -16.905 1.00 0.00 C ATOM 22 O ARG A 2 8.051 38.121 -17.380 1.00 0.00 O ATOM 23 CB ARG A 2 7.972 35.906 -15.241 1.00 0.00 C ATOM 24 CG ARG A 2 7.704 36.690 -13.927 1.00 0.00 C ATOM 25 CD ARG A 2 6.790 36.027 -12.873 1.00 0.00 C ATOM 26 NE ARG A 2 5.365 35.819 -13.245 1.00 0.00 N ATOM 27 CZ ARG A 2 4.377 36.712 -13.033 1.00 0.00 C ATOM 28 NH1 ARG A 2 4.576 37.996 -12.753 1.00 0.00 N ATOM 29 NH2 ARG A 2 3.132 36.285 -13.109 1.00 0.00 N ATOM 0 H ARG A 2 7.981 35.635 -18.206 1.00 0.00 H new ATOM 0 HA ARG A 2 5.982 35.939 -16.031 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.967 34.841 -15.010 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.976 36.152 -15.586 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.665 36.896 -13.456 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.267 37.652 -14.193 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.217 35.058 -12.617 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.818 36.637 -11.970 1.00 0.00 H new ATOM 0 HE ARG A 2 5.117 34.937 -13.693 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.526 38.362 -12.687 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.779 38.615 -12.604 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.941 35.306 -13.323 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.360 36.934 -12.954 1.00 0.00 H new ATOM 43 N ARG A 3 5.890 38.335 -16.724 1.00 0.00 N ATOM 44 CA ARG A 3 5.758 39.794 -16.996 1.00 0.00 C ATOM 45 C ARG A 3 5.900 40.625 -15.673 1.00 0.00 C ATOM 46 O ARG A 3 5.759 40.110 -14.560 1.00 0.00 O ATOM 47 CB ARG A 3 4.402 39.944 -17.746 1.00 0.00 C ATOM 48 CG ARG A 3 3.937 41.373 -18.093 1.00 0.00 C ATOM 49 CD ARG A 3 2.706 41.381 -19.013 1.00 0.00 C ATOM 50 NE ARG A 3 2.142 42.747 -19.097 1.00 0.00 N ATOM 51 CZ ARG A 3 1.237 43.143 -20.004 1.00 0.00 C ATOM 52 NH1 ARG A 3 0.899 42.426 -21.073 1.00 0.00 N ATOM 53 NH2 ARG A 3 0.656 44.314 -19.822 1.00 0.00 N ATOM 0 H ARG A 3 5.028 37.911 -16.381 1.00 0.00 H new ATOM 0 HA ARG A 3 6.553 40.200 -17.621 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.466 39.376 -18.674 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.627 39.476 -17.138 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.703 41.910 -17.173 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.753 41.910 -18.577 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.984 41.032 -20.008 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.953 40.691 -18.632 1.00 0.00 H new ATOM 0 HE ARG A 3 2.464 43.436 -18.417 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.336 41.520 -21.238 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.202 42.783 -21.727 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.900 44.884 -19.012 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -0.037 44.649 -20.491 1.00 0.00 H new ATOM 67 N LEU A 4 6.179 41.938 -15.811 1.00 0.00 N ATOM 68 CA LEU A 4 6.305 42.886 -14.662 1.00 0.00 C ATOM 69 C LEU A 4 4.980 43.134 -13.857 1.00 0.00 C ATOM 70 O LEU A 4 3.882 42.794 -14.310 1.00 0.00 O ATOM 71 CB LEU A 4 7.024 44.183 -15.155 1.00 0.00 C ATOM 72 CG LEU A 4 6.380 45.062 -16.275 1.00 0.00 C ATOM 73 CD1 LEU A 4 5.124 45.834 -15.822 1.00 0.00 C ATOM 74 CD2 LEU A 4 7.410 46.065 -16.833 1.00 0.00 C ATOM 0 H LEU A 4 6.325 42.380 -16.719 1.00 0.00 H new ATOM 0 HA LEU A 4 6.928 42.415 -13.902 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.168 44.823 -14.285 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.015 43.891 -15.503 1.00 0.00 H new ATOM 0 HG LEU A 4 6.064 44.361 -17.048 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.737 46.420 -16.656 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.363 45.128 -15.490 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.384 46.501 -15.000 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.945 46.669 -17.612 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.758 46.714 -16.030 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.257 45.522 -17.253 1.00 0.00 H new ATOM 86 N MET A 5 5.108 43.723 -12.650 1.00 0.00 N ATOM 87 CA MET A 5 3.968 43.936 -11.712 1.00 0.00 C ATOM 88 C MET A 5 3.275 45.318 -11.970 1.00 0.00 C ATOM 89 O MET A 5 3.805 46.363 -11.579 1.00 0.00 O ATOM 90 CB MET A 5 4.545 43.773 -10.273 1.00 0.00 C ATOM 91 CG MET A 5 3.517 43.752 -9.128 1.00 0.00 C ATOM 92 SD MET A 5 2.301 42.433 -9.356 1.00 0.00 S ATOM 93 CE MET A 5 3.199 40.970 -8.792 1.00 0.00 C ATOM 0 H MET A 5 5.999 44.066 -12.292 1.00 0.00 H new ATOM 0 HA MET A 5 3.172 43.207 -11.861 1.00 0.00 H new ATOM 0 HB2 MET A 5 5.118 42.846 -10.236 1.00 0.00 H new ATOM 0 HB3 MET A 5 5.245 44.588 -10.090 1.00 0.00 H new ATOM 0 HG2 MET A 5 4.032 43.614 -8.177 1.00 0.00 H new ATOM 0 HG3 MET A 5 3.007 44.714 -9.077 1.00 0.00 H new ATOM 0 HE1 MET A 5 2.559 40.093 -8.882 1.00 0.00 H new ATOM 0 HE2 MET A 5 4.091 40.833 -9.403 1.00 0.00 H new ATOM 0 HE3 MET A 5 3.490 41.101 -7.750 1.00 0.00 H new ATOM 103 N PHE A 6 2.094 45.304 -12.628 1.00 0.00 N ATOM 104 CA PHE A 6 1.338 46.534 -13.036 1.00 0.00 C ATOM 105 C PHE A 6 0.009 46.703 -12.231 1.00 0.00 C ATOM 106 O PHE A 6 -1.044 46.247 -12.676 1.00 0.00 O ATOM 107 CB PHE A 6 1.109 46.568 -14.588 1.00 0.00 C ATOM 108 CG PHE A 6 0.382 45.382 -15.276 1.00 0.00 C ATOM 109 CD1 PHE A 6 1.130 44.275 -15.684 1.00 0.00 C ATOM 110 CD2 PHE A 6 -1.008 45.370 -15.471 1.00 0.00 C ATOM 111 CE1 PHE A 6 0.501 43.165 -16.228 1.00 0.00 C ATOM 112 CE2 PHE A 6 -1.639 44.241 -15.987 1.00 0.00 C ATOM 113 CZ PHE A 6 -0.882 43.138 -16.360 1.00 0.00 C ATOM 0 H PHE A 6 1.626 44.439 -12.898 1.00 0.00 H new ATOM 0 HA PHE A 6 1.954 47.397 -12.783 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.547 47.473 -14.816 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.086 46.672 -15.061 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.204 44.284 -15.575 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.592 46.243 -15.219 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.089 42.318 -16.550 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.713 44.223 -16.097 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.369 42.258 -16.753 1.00 0.00 H new ATOM 123 N SER A 7 0.029 47.368 -11.059 1.00 0.00 N ATOM 124 CA SER A 7 -1.117 47.399 -10.088 1.00 0.00 C ATOM 125 C SER A 7 -2.602 47.466 -10.594 1.00 0.00 C ATOM 126 O SER A 7 -3.428 46.680 -10.119 1.00 0.00 O ATOM 127 CB SER A 7 -0.843 48.483 -9.020 1.00 0.00 C ATOM 128 OG SER A 7 -0.847 49.794 -9.580 1.00 0.00 O ATOM 0 H SER A 7 0.837 47.905 -10.745 1.00 0.00 H new ATOM 0 HA SER A 7 -1.109 46.382 -9.697 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.599 48.420 -8.237 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.121 48.293 -8.548 1.00 0.00 H new ATOM 0 HG SER A 7 -0.672 50.452 -8.875 1.00 0.00 H new ATOM 134 N TYR A 8 -2.923 48.360 -11.552 1.00 0.00 N ATOM 135 CA TYR A 8 -4.270 48.442 -12.185 1.00 0.00 C ATOM 136 C TYR A 8 -4.259 47.749 -13.587 1.00 0.00 C ATOM 137 O TYR A 8 -3.351 47.968 -14.396 1.00 0.00 O ATOM 138 CB TYR A 8 -4.677 49.943 -12.238 1.00 0.00 C ATOM 139 CG TYR A 8 -6.093 50.223 -12.775 1.00 0.00 C ATOM 140 CD1 TYR A 8 -7.224 49.877 -12.027 1.00 0.00 C ATOM 141 CD2 TYR A 8 -6.257 50.781 -14.046 1.00 0.00 C ATOM 142 CE1 TYR A 8 -8.499 50.065 -12.554 1.00 0.00 C ATOM 143 CE2 TYR A 8 -7.533 50.966 -14.574 1.00 0.00 C ATOM 144 CZ TYR A 8 -8.653 50.606 -13.829 1.00 0.00 C ATOM 145 OH TYR A 8 -9.908 50.784 -14.351 1.00 0.00 O ATOM 0 H TYR A 8 -2.262 49.048 -11.913 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.018 47.905 -11.602 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.598 50.359 -11.234 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.958 50.475 -12.861 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.107 49.462 -11.037 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.390 51.070 -14.622 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.369 49.792 -11.975 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.653 51.388 -15.561 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.837 51.172 -15.248 1.00 0.00 H new ATOM 155 N ILE A 9 -5.306 46.944 -13.863 1.00 0.00 N ATOM 156 CA ILE A 9 -5.423 46.115 -15.102 1.00 0.00 C ATOM 157 C ILE A 9 -5.924 46.936 -16.341 1.00 0.00 C ATOM 158 O ILE A 9 -7.119 46.959 -16.650 1.00 0.00 O ATOM 159 CB ILE A 9 -6.247 44.795 -14.840 1.00 0.00 C ATOM 160 CG1 ILE A 9 -7.757 44.882 -14.437 1.00 0.00 C ATOM 161 CG2 ILE A 9 -5.495 43.784 -13.939 1.00 0.00 C ATOM 162 CD1 ILE A 9 -8.125 45.545 -13.098 1.00 0.00 C ATOM 0 H ILE A 9 -6.104 46.843 -13.235 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.416 45.797 -15.372 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.312 44.430 -15.865 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.280 45.420 -15.228 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.155 43.867 -14.424 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.111 42.897 -13.795 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.556 43.500 -14.415 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.287 44.243 -12.972 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.207 45.525 -12.968 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.651 45.002 -12.281 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.778 46.578 -13.096 1.00 0.00 H new ATOM 174 N SER A 10 -4.992 47.603 -17.055 1.00 0.00 N ATOM 175 CA SER A 10 -5.331 48.541 -18.170 1.00 0.00 C ATOM 176 C SER A 10 -4.752 48.202 -19.586 1.00 0.00 C ATOM 177 O SER A 10 -4.678 49.107 -20.425 1.00 0.00 O ATOM 178 CB SER A 10 -4.891 49.948 -17.686 1.00 0.00 C ATOM 179 OG SER A 10 -5.330 50.971 -18.572 1.00 0.00 O ATOM 0 H SER A 10 -3.990 47.515 -16.885 1.00 0.00 H new ATOM 0 HA SER A 10 -6.402 48.464 -18.357 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.293 50.132 -16.690 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.805 49.981 -17.602 1.00 0.00 H new ATOM 0 HG SER A 10 -5.246 50.660 -19.498 1.00 0.00 H new ATOM 185 N ASP A 11 -4.396 46.941 -19.917 1.00 0.00 N ATOM 186 CA ASP A 11 -3.808 46.608 -21.247 1.00 0.00 C ATOM 187 C ASP A 11 -4.918 46.290 -22.304 1.00 0.00 C ATOM 188 O ASP A 11 -5.205 45.126 -22.603 1.00 0.00 O ATOM 189 CB ASP A 11 -2.761 45.485 -21.039 1.00 0.00 C ATOM 190 CG ASP A 11 -1.860 45.160 -22.239 1.00 0.00 C ATOM 191 OD1 ASP A 11 -1.667 46.019 -23.128 1.00 0.00 O ATOM 192 OD2 ASP A 11 -1.327 44.033 -22.290 1.00 0.00 O ATOM 0 H ASP A 11 -4.501 46.140 -19.294 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.288 47.466 -21.674 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.124 45.763 -20.199 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.288 44.575 -20.752 1.00 0.00 H new ATOM 197 N GLU A 12 -5.515 47.364 -22.863 1.00 0.00 N ATOM 198 CA GLU A 12 -6.628 47.283 -23.857 1.00 0.00 C ATOM 199 C GLU A 12 -6.324 47.907 -25.271 1.00 0.00 C ATOM 200 O GLU A 12 -7.229 47.912 -26.109 1.00 0.00 O ATOM 201 CB GLU A 12 -7.900 47.882 -23.172 1.00 0.00 C ATOM 202 CG GLU A 12 -9.224 47.677 -23.952 1.00 0.00 C ATOM 203 CD GLU A 12 -10.505 48.103 -23.247 1.00 0.00 C ATOM 204 OE1 GLU A 12 -10.859 49.301 -23.278 1.00 0.00 O ATOM 205 OE2 GLU A 12 -11.193 47.225 -22.695 1.00 0.00 O ATOM 0 H GLU A 12 -5.243 48.322 -22.642 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.784 46.236 -24.115 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.006 47.435 -22.183 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.745 48.951 -23.024 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.154 48.225 -24.892 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.310 46.620 -24.205 1.00 0.00 H new ATOM 212 N GLN A 13 -5.097 48.375 -25.601 1.00 0.00 N ATOM 213 CA GLN A 13 -4.763 49.006 -26.918 1.00 0.00 C ATOM 214 C GLN A 13 -5.227 48.212 -28.188 1.00 0.00 C ATOM 215 O GLN A 13 -6.128 48.682 -28.888 1.00 0.00 O ATOM 216 CB GLN A 13 -3.249 49.374 -26.892 1.00 0.00 C ATOM 217 CG GLN A 13 -2.662 50.099 -28.128 1.00 0.00 C ATOM 218 CD GLN A 13 -3.258 51.487 -28.421 1.00 0.00 C ATOM 219 OE1 GLN A 13 -4.220 51.619 -29.178 1.00 0.00 O ATOM 220 NE2 GLN A 13 -2.705 52.542 -27.842 1.00 0.00 N ATOM 0 H GLN A 13 -4.301 48.329 -24.964 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.357 49.913 -27.031 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.072 50.003 -26.019 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.683 48.454 -26.743 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.586 50.206 -27.989 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.809 49.466 -29.003 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.908 52.421 -27.217 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.076 53.475 -28.022 1.00 0.00 H new ATOM 229 N TRP A 14 -4.665 47.016 -28.440 1.00 0.00 N ATOM 230 CA TRP A 14 -5.119 46.112 -29.539 1.00 0.00 C ATOM 231 C TRP A 14 -6.186 45.116 -28.985 1.00 0.00 C ATOM 232 O TRP A 14 -6.026 44.583 -27.881 1.00 0.00 O ATOM 233 CB TRP A 14 -3.917 45.357 -30.182 1.00 0.00 C ATOM 234 CG TRP A 14 -2.732 46.223 -30.647 1.00 0.00 C ATOM 235 CD1 TRP A 14 -1.478 46.311 -30.001 1.00 0.00 C ATOM 236 CD2 TRP A 14 -2.682 47.144 -31.678 1.00 0.00 C ATOM 237 NE1 TRP A 14 -0.642 47.266 -30.608 1.00 0.00 N ATOM 238 CE2 TRP A 14 -1.412 47.776 -31.642 1.00 0.00 C ATOM 239 CE3 TRP A 14 -3.650 47.532 -32.637 1.00 0.00 C ATOM 240 CZ2 TRP A 14 -1.104 48.803 -32.566 1.00 0.00 C ATOM 241 CZ3 TRP A 14 -3.322 48.542 -33.542 1.00 0.00 C ATOM 242 CH2 TRP A 14 -2.069 49.168 -33.507 1.00 0.00 C ATOM 0 H TRP A 14 -3.887 46.641 -27.897 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.574 46.713 -30.326 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.546 44.629 -29.460 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.286 44.795 -31.040 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -1.196 45.717 -29.145 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.310 47.523 -30.348 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.619 47.057 -32.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.142 49.294 -32.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.047 48.847 -34.283 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.845 49.947 -34.221 1.00 0.00 H new ATOM 253 N THR A 15 -7.280 44.873 -29.738 1.00 0.00 N ATOM 254 CA THR A 15 -8.428 44.043 -29.249 1.00 0.00 C ATOM 255 C THR A 15 -8.728 42.827 -30.219 1.00 0.00 C ATOM 256 O THR A 15 -9.593 42.978 -31.089 1.00 0.00 O ATOM 257 CB THR A 15 -9.667 44.950 -28.936 1.00 0.00 C ATOM 258 OG1 THR A 15 -10.050 45.717 -30.076 1.00 0.00 O ATOM 259 CG2 THR A 15 -9.495 45.918 -27.747 1.00 0.00 C ATOM 0 H THR A 15 -7.403 45.233 -30.684 1.00 0.00 H new ATOM 0 HA THR A 15 -8.154 43.576 -28.303 1.00 0.00 H new ATOM 0 HB THR A 15 -10.440 44.234 -28.657 1.00 0.00 H new ATOM 0 HG1 THR A 15 -10.056 45.142 -30.870 1.00 0.00 H new ATOM 0 HG21 THR A 15 -10.408 46.499 -27.615 1.00 0.00 H new ATOM 0 HG22 THR A 15 -9.293 45.348 -26.840 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.662 46.592 -27.944 1.00 0.00 H new ATOM 267 N PRO A 16 -8.105 41.604 -30.088 1.00 0.00 N ATOM 268 CA PRO A 16 -8.398 40.400 -30.941 1.00 0.00 C ATOM 269 C PRO A 16 -9.501 39.442 -30.380 1.00 0.00 C ATOM 270 O PRO A 16 -9.405 39.119 -29.195 1.00 0.00 O ATOM 271 CB PRO A 16 -7.044 39.638 -30.941 1.00 0.00 C ATOM 272 CG PRO A 16 -6.030 40.522 -30.217 1.00 0.00 C ATOM 273 CD PRO A 16 -6.871 41.409 -29.308 1.00 0.00 C ATOM 0 HA PRO A 16 -8.777 40.717 -31.912 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.144 38.676 -30.439 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.717 39.433 -31.961 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.322 39.924 -29.643 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.448 41.116 -30.922 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.071 40.931 -28.349 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.374 42.355 -29.095 1.00 0.00 H new ATOM 281 N PHE A 17 -10.464 38.970 -31.221 1.00 0.00 N ATOM 282 CA PHE A 17 -11.747 38.264 -30.813 1.00 0.00 C ATOM 283 C PHE A 17 -11.822 37.096 -29.764 1.00 0.00 C ATOM 284 O PHE A 17 -12.935 36.689 -29.409 1.00 0.00 O ATOM 285 CB PHE A 17 -12.678 38.040 -32.047 1.00 0.00 C ATOM 286 CG PHE A 17 -13.164 39.321 -32.776 1.00 0.00 C ATOM 287 CD1 PHE A 17 -14.229 40.084 -32.267 1.00 0.00 C ATOM 288 CD2 PHE A 17 -12.530 39.743 -33.947 1.00 0.00 C ATOM 289 CE1 PHE A 17 -14.634 41.244 -32.927 1.00 0.00 C ATOM 290 CE2 PHE A 17 -12.947 40.898 -34.605 1.00 0.00 C ATOM 291 CZ PHE A 17 -14.004 41.647 -34.092 1.00 0.00 C ATOM 0 H PHE A 17 -10.382 39.065 -32.233 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.105 39.019 -30.113 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -12.149 37.415 -32.767 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -13.553 37.479 -31.719 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.734 39.772 -31.365 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.708 39.168 -34.346 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -15.446 41.833 -32.526 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -12.452 41.212 -35.512 1.00 0.00 H new ATOM 0 HZ PHE A 17 -14.331 42.541 -34.602 1.00 0.00 H new ATOM 301 N LEU A 18 -10.701 36.625 -29.197 1.00 0.00 N ATOM 302 CA LEU A 18 -10.669 35.561 -28.160 1.00 0.00 C ATOM 303 C LEU A 18 -10.270 36.150 -26.769 1.00 0.00 C ATOM 304 O LEU A 18 -9.176 36.706 -26.612 1.00 0.00 O ATOM 305 CB LEU A 18 -9.663 34.507 -28.704 1.00 0.00 C ATOM 306 CG LEU A 18 -9.524 33.168 -27.935 1.00 0.00 C ATOM 307 CD1 LEU A 18 -10.831 32.348 -27.921 1.00 0.00 C ATOM 308 CD2 LEU A 18 -8.386 32.336 -28.560 1.00 0.00 C ATOM 0 H LEU A 18 -9.774 36.972 -29.444 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.642 35.102 -27.986 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.946 34.274 -29.731 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.679 34.974 -28.742 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.293 33.409 -26.897 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.673 31.422 -27.369 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.619 32.928 -27.440 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.125 32.115 -28.944 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.286 31.394 -28.021 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.616 32.133 -29.606 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.451 32.892 -28.495 1.00 0.00 H new ATOM 320 N TYR A 19 -11.146 35.981 -25.753 1.00 0.00 N ATOM 321 CA TYR A 19 -10.859 36.379 -24.341 1.00 0.00 C ATOM 322 C TYR A 19 -9.944 35.333 -23.633 1.00 0.00 C ATOM 323 O TYR A 19 -10.400 34.238 -23.288 1.00 0.00 O ATOM 324 CB TYR A 19 -12.185 36.532 -23.532 1.00 0.00 C ATOM 325 CG TYR A 19 -12.993 37.820 -23.754 1.00 0.00 C ATOM 326 CD1 TYR A 19 -12.535 39.032 -23.226 1.00 0.00 C ATOM 327 CD2 TYR A 19 -14.238 37.777 -24.392 1.00 0.00 C ATOM 328 CE1 TYR A 19 -13.320 40.178 -23.314 1.00 0.00 C ATOM 329 CE2 TYR A 19 -15.018 38.926 -24.487 1.00 0.00 C ATOM 330 CZ TYR A 19 -14.565 40.121 -23.940 1.00 0.00 C ATOM 331 OH TYR A 19 -15.336 41.247 -24.064 1.00 0.00 O ATOM 0 H TYR A 19 -12.070 35.568 -25.879 1.00 0.00 H new ATOM 0 HA TYR A 19 -10.340 37.337 -24.373 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -12.827 35.684 -23.770 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -11.945 36.461 -22.471 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -11.568 39.079 -22.748 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -14.595 36.848 -24.812 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -12.966 41.110 -22.898 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -15.975 38.889 -24.986 1.00 0.00 H new ATOM 0 HH TYR A 19 -14.756 42.034 -24.138 1.00 0.00 H new ATOM 341 N ASP A 20 -8.665 35.697 -23.402 1.00 0.00 N ATOM 342 CA ASP A 20 -7.684 34.827 -22.696 1.00 0.00 C ATOM 343 C ASP A 20 -7.637 35.181 -21.179 1.00 0.00 C ATOM 344 O ASP A 20 -8.323 34.505 -20.410 1.00 0.00 O ATOM 345 CB ASP A 20 -6.329 34.852 -23.457 1.00 0.00 C ATOM 346 CG ASP A 20 -5.304 33.825 -22.949 1.00 0.00 C ATOM 347 OD1 ASP A 20 -4.674 34.066 -21.895 1.00 0.00 O ATOM 348 OD2 ASP A 20 -5.131 32.770 -23.597 1.00 0.00 O ATOM 0 H ASP A 20 -8.279 36.595 -23.695 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.991 33.781 -22.708 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.516 34.670 -24.515 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.898 35.850 -23.376 1.00 0.00 H new ATOM 353 N PHE A 21 -6.867 36.202 -20.734 1.00 0.00 N ATOM 354 CA PHE A 21 -6.757 36.560 -19.283 1.00 0.00 C ATOM 355 C PHE A 21 -7.893 37.532 -18.797 1.00 0.00 C ATOM 356 O PHE A 21 -7.628 38.542 -18.140 1.00 0.00 O ATOM 357 CB PHE A 21 -5.304 37.087 -19.051 1.00 0.00 C ATOM 358 CG PHE A 21 -4.765 37.022 -17.607 1.00 0.00 C ATOM 359 CD1 PHE A 21 -4.109 35.866 -17.163 1.00 0.00 C ATOM 360 CD2 PHE A 21 -4.854 38.126 -16.751 1.00 0.00 C ATOM 361 CE1 PHE A 21 -3.556 35.817 -15.886 1.00 0.00 C ATOM 362 CE2 PHE A 21 -4.302 38.073 -15.473 1.00 0.00 C ATOM 363 CZ PHE A 21 -3.652 36.920 -15.042 1.00 0.00 C ATOM 0 H PHE A 21 -6.311 36.796 -21.350 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.921 35.682 -18.658 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.630 36.519 -19.692 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.261 38.124 -19.384 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.032 35.008 -17.815 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.353 39.024 -17.083 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.052 34.923 -15.550 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.378 38.927 -14.816 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.222 36.881 -14.052 1.00 0.00 H new ATOM 373 N TYR A 22 -9.167 37.199 -19.094 1.00 0.00 N ATOM 374 CA TYR A 22 -10.352 37.972 -18.644 1.00 0.00 C ATOM 375 C TYR A 22 -11.441 36.958 -18.191 1.00 0.00 C ATOM 376 O TYR A 22 -12.420 36.709 -18.904 1.00 0.00 O ATOM 377 CB TYR A 22 -10.799 38.920 -19.798 1.00 0.00 C ATOM 378 CG TYR A 22 -11.789 40.022 -19.386 1.00 0.00 C ATOM 379 CD1 TYR A 22 -11.309 41.137 -18.698 1.00 0.00 C ATOM 380 CD2 TYR A 22 -13.151 39.945 -19.693 1.00 0.00 C ATOM 381 CE1 TYR A 22 -12.165 42.169 -18.330 1.00 0.00 C ATOM 382 CE2 TYR A 22 -14.015 40.975 -19.319 1.00 0.00 C ATOM 383 CZ TYR A 22 -13.519 42.087 -18.638 1.00 0.00 C ATOM 384 OH TYR A 22 -14.365 43.094 -18.251 1.00 0.00 O ATOM 0 H TYR A 22 -9.407 36.382 -19.656 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.138 38.613 -17.789 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.913 39.389 -20.226 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -11.254 38.320 -20.586 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.260 41.199 -18.448 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -13.536 39.085 -20.221 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.780 43.032 -17.807 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -15.067 40.911 -19.556 1.00 0.00 H new ATOM 0 HH TYR A 22 -15.277 42.886 -18.543 1.00 0.00 H new ATOM 394 N HIS A 23 -11.242 36.364 -16.999 1.00 0.00 N ATOM 395 CA HIS A 23 -12.175 35.360 -16.419 1.00 0.00 C ATOM 396 C HIS A 23 -12.167 35.624 -14.891 1.00 0.00 C ATOM 397 O HIS A 23 -11.311 35.104 -14.165 1.00 0.00 O ATOM 398 CB HIS A 23 -11.769 33.893 -16.757 1.00 0.00 C ATOM 399 CG HIS A 23 -11.779 33.501 -18.239 1.00 0.00 C ATOM 400 ND1 HIS A 23 -10.629 33.242 -18.967 1.00 0.00 N ATOM 401 CD2 HIS A 23 -12.908 33.413 -19.079 1.00 0.00 C ATOM 402 CE1 HIS A 23 -11.168 33.036 -20.208 1.00 0.00 C ATOM 403 NE2 HIS A 23 -12.524 33.106 -20.375 1.00 0.00 N1+ ATOM 0 H HIS A 23 -10.435 36.561 -16.407 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.173 35.467 -16.843 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -10.767 33.718 -16.365 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.442 33.222 -16.223 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.928 33.564 -18.758 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.527 32.820 -21.050 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -13.090 32.971 -21.213 1.00 0.00 H new ATOM 412 N TYR A 24 -13.086 36.493 -14.425 1.00 0.00 N ATOM 413 CA TYR A 24 -13.027 37.069 -13.054 1.00 0.00 C ATOM 414 C TYR A 24 -14.405 36.859 -12.389 1.00 0.00 C ATOM 415 O TYR A 24 -14.472 36.148 -11.362 1.00 0.00 O ATOM 416 CB TYR A 24 -12.612 38.574 -13.036 1.00 0.00 C ATOM 417 CG TYR A 24 -11.369 39.050 -13.833 1.00 0.00 C ATOM 418 CD1 TYR A 24 -10.158 38.341 -13.839 1.00 0.00 C ATOM 419 CD2 TYR A 24 -11.455 40.248 -14.554 1.00 0.00 C ATOM 420 CE1 TYR A 24 -9.073 38.804 -14.582 1.00 0.00 C ATOM 421 CE2 TYR A 24 -10.362 40.723 -15.272 1.00 0.00 C ATOM 422 CZ TYR A 24 -9.177 39.995 -15.295 1.00 0.00 C ATOM 423 OH TYR A 24 -8.124 40.450 -16.041 1.00 0.00 O ATOM 424 OXT TYR A 24 -15.424 37.402 -12.880 1.00 0.00 O ATOM 0 H TYR A 24 -13.882 36.816 -14.975 1.00 0.00 H new ATOM 0 HA TYR A 24 -12.248 36.553 -12.493 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -13.466 39.149 -13.395 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.455 38.853 -11.994 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.066 37.431 -13.265 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.378 40.808 -14.553 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.153 38.239 -14.604 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.434 41.656 -15.811 1.00 0.00 H new ATOM 0 HH TYR A 24 -7.936 39.814 -16.763 1.00 0.00 H new TER 434 TYR A 24 HETATM 435 N PCA B 1 -28.014 49.479 -27.910 1.00 0.00 N1+ HETATM 436 CA PCA B 1 -27.642 50.003 -29.229 1.00 0.00 C HETATM 437 CB PCA B 1 -28.298 51.399 -29.221 1.00 0.00 C HETATM 438 CG PCA B 1 -29.442 51.286 -28.204 1.00 0.00 C HETATM 439 CD PCA B 1 -29.006 50.121 -27.330 1.00 0.00 C HETATM 440 OE PCA B 1 -29.506 49.817 -26.248 1.00 0.00 O HETATM 441 C PCA B 1 -26.130 49.945 -29.569 1.00 0.00 C HETATM 442 O PCA B 1 -25.777 49.310 -30.567 1.00 0.00 O HETATM 0 H2 PCA B 1 -29.042 49.563 -27.781 1.00 0.00 H new HETATM 0 HA PCA B 1 -27.999 49.388 -30.055 1.00 0.00 H new HETATM 0 HB2 PCA B 1 -27.585 52.170 -28.930 1.00 0.00 H new HETATM 0 HB3 PCA B 1 -28.672 51.667 -30.209 1.00 0.00 H new HETATM 0 HG2 PCA B 1 -29.561 52.202 -27.626 1.00 0.00 H new HETATM 0 HG3 PCA B 1 -30.397 51.090 -28.691 1.00 0.00 H new ATOM 449 N LEU B 2 -25.248 50.582 -28.766 1.00 0.00 N ATOM 450 CA LEU B 2 -23.777 50.578 -29.011 1.00 0.00 C ATOM 451 C LEU B 2 -23.150 49.345 -28.295 1.00 0.00 C ATOM 452 O LEU B 2 -22.638 49.442 -27.173 1.00 0.00 O ATOM 453 CB LEU B 2 -23.140 51.928 -28.556 1.00 0.00 C ATOM 454 CG LEU B 2 -23.214 53.132 -29.540 1.00 0.00 C ATOM 455 CD1 LEU B 2 -24.640 53.664 -29.790 1.00 0.00 C ATOM 456 CD2 LEU B 2 -22.319 54.287 -29.042 1.00 0.00 C ATOM 0 H LEU B 2 -25.525 51.109 -27.938 1.00 0.00 H new ATOM 0 HA LEU B 2 -23.572 50.489 -30.078 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -23.619 52.227 -27.624 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -22.090 51.744 -28.330 1.00 0.00 H new ATOM 0 HG LEU B 2 -22.856 52.747 -30.495 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -24.599 54.501 -30.487 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -25.256 52.870 -30.213 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -25.075 53.997 -28.847 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -22.381 55.122 -29.740 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -22.657 54.611 -28.058 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -21.286 53.945 -28.976 1.00 0.00 H new ATOM 468 N TYR B 3 -23.205 48.180 -28.970 1.00 0.00 N ATOM 469 CA TYR B 3 -22.752 46.887 -28.396 1.00 0.00 C ATOM 470 C TYR B 3 -21.271 46.665 -28.799 1.00 0.00 C ATOM 471 O TYR B 3 -20.977 46.248 -29.925 1.00 0.00 O ATOM 472 CB TYR B 3 -23.669 45.718 -28.867 1.00 0.00 C ATOM 473 CG TYR B 3 -25.139 45.782 -28.403 1.00 0.00 C ATOM 474 CD1 TYR B 3 -25.469 45.554 -27.062 1.00 0.00 C ATOM 475 CD2 TYR B 3 -26.157 46.078 -29.317 1.00 0.00 C ATOM 476 CE1 TYR B 3 -26.794 45.634 -26.640 1.00 0.00 C ATOM 477 CE2 TYR B 3 -27.482 46.151 -28.895 1.00 0.00 C ATOM 478 CZ TYR B 3 -27.800 45.934 -27.556 1.00 0.00 C ATOM 479 OH TYR B 3 -29.101 46.036 -27.136 1.00 0.00 O ATOM 0 H TYR B 3 -23.561 48.103 -29.923 1.00 0.00 H new ATOM 0 HA TYR B 3 -22.823 46.913 -27.309 1.00 0.00 H new ATOM 0 HB2 TYR B 3 -23.654 45.687 -29.956 1.00 0.00 H new ATOM 0 HB3 TYR B 3 -23.238 44.780 -28.515 1.00 0.00 H new ATOM 0 HD1 TYR B 3 -24.692 45.315 -26.351 1.00 0.00 H new ATOM 0 HD2 TYR B 3 -25.914 46.251 -30.355 1.00 0.00 H new ATOM 0 HE1 TYR B 3 -27.042 45.463 -25.603 1.00 0.00 H new ATOM 0 HE2 TYR B 3 -28.263 46.376 -29.606 1.00 0.00 H new ATOM 0 HH TYR B 3 -29.675 46.252 -27.900 1.00 0.00 H new ATOM 489 N GLU B 4 -20.345 46.954 -27.861 1.00 0.00 N ATOM 490 CA GLU B 4 -18.885 46.798 -28.093 1.00 0.00 C ATOM 491 C GLU B 4 -18.506 45.299 -28.120 1.00 0.00 C ATOM 492 O GLU B 4 -18.651 44.599 -27.110 1.00 0.00 O ATOM 493 CB GLU B 4 -18.037 47.491 -26.991 1.00 0.00 C ATOM 494 CG GLU B 4 -18.099 49.031 -26.975 1.00 0.00 C ATOM 495 CD GLU B 4 -17.123 49.651 -25.975 1.00 0.00 C ATOM 496 OE1 GLU B 4 -17.396 49.614 -24.754 1.00 0.00 O ATOM 497 OE2 GLU B 4 -16.070 50.170 -26.407 1.00 0.00 O ATOM 0 H GLU B 4 -20.580 47.299 -26.930 1.00 0.00 H new ATOM 0 HA GLU B 4 -18.669 47.271 -29.051 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -18.365 47.122 -26.019 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -16.997 47.188 -27.113 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -17.879 49.410 -27.973 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -19.113 49.347 -26.730 1.00 0.00 H new ATOM 504 N ASN B 5 -17.968 44.833 -29.263 1.00 0.00 N ATOM 505 CA ASN B 5 -17.299 43.512 -29.318 1.00 0.00 C ATOM 506 C ASN B 5 -15.832 43.722 -28.841 1.00 0.00 C ATOM 507 O ASN B 5 -15.001 44.271 -29.574 1.00 0.00 O ATOM 508 CB ASN B 5 -17.437 42.862 -30.719 1.00 0.00 C ATOM 509 CG ASN B 5 -17.224 41.333 -30.665 1.00 0.00 C ATOM 510 OD1 ASN B 5 -16.286 40.836 -30.040 1.00 0.00 O ATOM 511 ND2 ASN B 5 -18.058 40.550 -31.328 1.00 0.00 N ATOM 0 H ASN B 5 -17.980 45.339 -30.149 1.00 0.00 H new ATOM 0 HA ASN B 5 -17.776 42.791 -28.653 1.00 0.00 H new ATOM 0 HB2 ASN B 5 -18.426 43.077 -31.124 1.00 0.00 H new ATOM 0 HB3 ASN B 5 -16.710 43.306 -31.399 1.00 0.00 H new ATOM 0 HD21 ASN B 5 -17.923 39.539 -31.321 1.00 0.00 H new ATOM 0 HD22 ASN B 5 -18.836 40.957 -31.847 1.00 0.00 H new ATOM 518 N LYS B 6 -15.569 43.330 -27.578 1.00 0.00 N ATOM 519 CA LYS B 6 -14.363 43.775 -26.824 1.00 0.00 C ATOM 520 C LYS B 6 -13.443 42.592 -26.380 1.00 0.00 C ATOM 521 O LYS B 6 -13.345 42.317 -25.183 1.00 0.00 O ATOM 522 CB LYS B 6 -14.893 44.606 -25.634 1.00 0.00 C ATOM 523 CG LYS B 6 -13.795 45.241 -24.752 1.00 0.00 C ATOM 524 CD LYS B 6 -14.377 46.131 -23.642 1.00 0.00 C ATOM 525 CE LYS B 6 -15.052 47.425 -24.123 1.00 0.00 C ATOM 526 NZ LYS B 6 -14.180 48.255 -24.979 1.00 0.00 N1+ ATOM 0 H LYS B 6 -16.175 42.702 -27.050 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.710 44.374 -27.459 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.535 45.399 -26.019 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.516 43.966 -25.010 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -13.192 44.452 -24.303 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.128 45.834 -25.378 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -15.105 45.549 -23.077 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -13.575 46.394 -22.952 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.957 47.171 -24.676 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.361 48.009 -23.256 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -14.681 49.128 -25.242 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -13.312 48.497 -24.459 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -13.932 47.725 -25.839 1.00 0.00 H new ATOM 540 N PRO B 7 -12.693 41.901 -27.262 1.00 0.00 N ATOM 541 CA PRO B 7 -11.917 40.702 -26.855 1.00 0.00 C ATOM 542 C PRO B 7 -10.449 41.029 -26.435 1.00 0.00 C ATOM 543 O PRO B 7 -9.637 41.497 -27.237 1.00 0.00 O ATOM 544 CB PRO B 7 -12.066 39.903 -28.134 1.00 0.00 C ATOM 545 CG PRO B 7 -11.979 40.956 -29.257 1.00 0.00 C ATOM 546 CD PRO B 7 -12.857 42.044 -28.722 1.00 0.00 C ATOM 0 HA PRO B 7 -12.255 40.184 -25.957 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -11.279 39.155 -28.229 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -13.017 39.371 -28.161 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -10.957 41.298 -29.419 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -12.341 40.569 -30.210 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -12.542 43.027 -29.071 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -13.895 41.915 -29.028 1.00 0.00 H new ATOM 554 N ARG B 8 -10.139 40.802 -25.153 1.00 0.00 N ATOM 555 CA ARG B 8 -8.910 41.340 -24.506 1.00 0.00 C ATOM 556 C ARG B 8 -7.734 40.308 -24.479 1.00 0.00 C ATOM 557 O ARG B 8 -7.930 39.088 -24.451 1.00 0.00 O ATOM 558 CB ARG B 8 -9.317 41.843 -23.091 1.00 0.00 C ATOM 559 CG ARG B 8 -10.044 43.216 -23.068 1.00 0.00 C ATOM 560 CD ARG B 8 -10.751 43.581 -21.743 1.00 0.00 C ATOM 561 NE ARG B 8 -9.841 43.762 -20.576 1.00 0.00 N ATOM 562 CZ ARG B 8 -9.536 44.940 -19.985 1.00 0.00 C ATOM 563 NH1 ARG B 8 -9.928 46.122 -20.421 1.00 0.00 N ATOM 564 NH2 ARG B 8 -8.797 44.935 -18.898 1.00 0.00 N ATOM 0 H ARG B 8 -10.721 40.245 -24.528 1.00 0.00 H new ATOM 0 HA ARG B 8 -8.512 42.169 -25.091 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.965 41.098 -22.629 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.421 41.913 -22.475 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -9.316 43.995 -23.296 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -10.784 43.227 -23.868 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -11.316 44.501 -21.891 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -11.472 42.799 -21.505 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.410 42.923 -20.189 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.503 46.191 -21.261 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.656 46.967 -19.918 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -8.463 44.052 -18.513 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.558 45.814 -18.440 1.00 0.00 H new ATOM 578 N ARG B 9 -6.499 40.847 -24.496 1.00 0.00 N ATOM 579 CA ARG B 9 -5.235 40.063 -24.653 1.00 0.00 C ATOM 580 C ARG B 9 -4.687 39.394 -23.340 1.00 0.00 C ATOM 581 O ARG B 9 -5.191 39.710 -22.257 1.00 0.00 O ATOM 582 CB ARG B 9 -4.172 41.045 -25.237 1.00 0.00 C ATOM 583 CG ARG B 9 -4.233 41.202 -26.774 1.00 0.00 C ATOM 584 CD ARG B 9 -3.151 42.124 -27.373 1.00 0.00 C ATOM 585 NE ARG B 9 -3.425 43.545 -27.051 1.00 0.00 N ATOM 586 CZ ARG B 9 -2.861 44.236 -26.050 1.00 0.00 C ATOM 587 NH1 ARG B 9 -1.799 43.819 -25.371 1.00 0.00 N ATOM 588 NH2 ARG B 9 -3.408 45.389 -25.721 1.00 0.00 N ATOM 0 H ARG B 9 -6.338 41.850 -24.401 1.00 0.00 H new ATOM 0 HA ARG B 9 -5.449 39.219 -25.309 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -4.306 42.024 -24.777 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -3.178 40.695 -24.958 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -4.143 40.216 -27.230 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -5.214 41.591 -27.047 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.172 41.842 -26.985 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.115 41.993 -28.455 1.00 0.00 H new ATOM 0 HE ARG B 9 -4.098 44.037 -27.639 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -1.365 42.925 -25.601 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -1.417 44.393 -24.619 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -4.230 45.725 -26.223 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -3.009 45.945 -24.965 1.00 0.00 H new ATOM 602 N PRO B 10 -3.636 38.508 -23.379 1.00 0.00 N ATOM 603 CA PRO B 10 -2.988 37.947 -22.160 1.00 0.00 C ATOM 604 C PRO B 10 -2.076 38.947 -21.378 1.00 0.00 C ATOM 605 O PRO B 10 -0.847 38.947 -21.516 1.00 0.00 O ATOM 606 CB PRO B 10 -2.218 36.731 -22.725 1.00 0.00 C ATOM 607 CG PRO B 10 -1.912 37.088 -24.179 1.00 0.00 C ATOM 608 CD PRO B 10 -3.158 37.853 -24.619 1.00 0.00 C ATOM 0 HA PRO B 10 -3.716 37.688 -21.391 1.00 0.00 H new ATOM 0 HB2 PRO B 10 -1.302 36.550 -22.163 1.00 0.00 H new ATOM 0 HB3 PRO B 10 -2.816 35.822 -22.661 1.00 0.00 H new ATOM 0 HG2 PRO B 10 -1.013 37.699 -24.263 1.00 0.00 H new ATOM 0 HG3 PRO B 10 -1.750 36.198 -24.787 1.00 0.00 H new ATOM 0 HD2 PRO B 10 -2.924 38.585 -25.392 1.00 0.00 H new ATOM 0 HD3 PRO B 10 -3.912 37.183 -25.032 1.00 0.00 H new ATOM 616 N TYR B 11 -2.705 39.773 -20.523 1.00 0.00 N ATOM 617 CA TYR B 11 -1.994 40.737 -19.644 1.00 0.00 C ATOM 618 C TYR B 11 -1.751 40.101 -18.246 1.00 0.00 C ATOM 619 O TYR B 11 -2.591 40.191 -17.350 1.00 0.00 O ATOM 620 CB TYR B 11 -2.690 42.132 -19.660 1.00 0.00 C ATOM 621 CG TYR B 11 -4.187 42.246 -19.304 1.00 0.00 C ATOM 622 CD1 TYR B 11 -4.601 42.267 -17.967 1.00 0.00 C ATOM 623 CD2 TYR B 11 -5.149 42.299 -20.319 1.00 0.00 C ATOM 624 CE1 TYR B 11 -5.954 42.297 -17.654 1.00 0.00 C ATOM 625 CE2 TYR B 11 -6.502 42.369 -20.001 1.00 0.00 C ATOM 626 CZ TYR B 11 -6.897 42.351 -18.667 1.00 0.00 C ATOM 627 OH TYR B 11 -8.221 42.377 -18.346 1.00 0.00 O ATOM 0 H TYR B 11 -3.719 39.796 -20.417 1.00 0.00 H new ATOM 0 HA TYR B 11 -0.997 40.949 -20.030 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.142 42.777 -18.973 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -2.561 42.549 -20.659 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -3.866 42.260 -17.176 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -4.840 42.286 -21.354 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -6.270 42.278 -16.622 1.00 0.00 H new ATOM 0 HE2 TYR B 11 -7.241 42.437 -20.785 1.00 0.00 H new ATOM 0 HH TYR B 11 -8.382 41.795 -17.574 1.00 0.00 H new ATOM 637 N ILE B 12 -0.586 39.452 -18.060 1.00 0.00 N ATOM 638 CA ILE B 12 -0.258 38.725 -16.797 1.00 0.00 C ATOM 639 C ILE B 12 0.301 39.742 -15.756 1.00 0.00 C ATOM 640 O ILE B 12 1.425 40.234 -15.886 1.00 0.00 O ATOM 641 CB ILE B 12 0.718 37.523 -17.056 1.00 0.00 C ATOM 642 CG1 ILE B 12 0.098 36.430 -17.979 1.00 0.00 C ATOM 643 CG2 ILE B 12 1.194 36.862 -15.733 1.00 0.00 C ATOM 644 CD1 ILE B 12 1.115 35.452 -18.588 1.00 0.00 C ATOM 0 H ILE B 12 0.151 39.410 -18.764 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.165 38.280 -16.388 1.00 0.00 H new ATOM 0 HB ILE B 12 1.577 37.958 -17.567 1.00 0.00 H new ATOM 0 HG12 ILE B 12 -0.634 35.861 -17.405 1.00 0.00 H new ATOM 0 HG13 ILE B 12 -0.443 36.921 -18.788 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.867 36.036 -15.961 1.00 0.00 H new ATOM 0 HG22 ILE B 12 1.718 37.600 -15.126 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.331 36.486 -15.183 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.594 34.728 -19.214 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.834 36.005 -19.193 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.640 34.929 -17.789 1.00 0.00 H new ATOM 656 N LEU B 13 -0.479 39.958 -14.685 1.00 0.00 N ATOM 657 CA LEU B 13 -0.111 40.852 -13.561 1.00 0.00 C ATOM 658 C LEU B 13 0.983 40.239 -12.650 1.00 0.00 C ATOM 659 O LEU B 13 1.962 40.954 -12.337 1.00 0.00 O ATOM 660 CB LEU B 13 -1.451 41.220 -12.849 1.00 0.00 C ATOM 661 CG LEU B 13 -1.483 42.291 -11.726 1.00 0.00 C ATOM 662 CD1 LEU B 13 -1.045 41.796 -10.339 1.00 0.00 C ATOM 663 CD2 LEU B 13 -0.709 43.553 -12.097 1.00 0.00 C ATOM 664 OXT LEU B 13 0.881 39.054 -12.257 1.00 0.00 O ATOM 0 H LEU B 13 -1.391 39.517 -14.568 1.00 0.00 H new ATOM 0 HA LEU B 13 0.370 41.768 -13.904 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -2.146 41.545 -13.623 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -1.853 40.299 -12.426 1.00 0.00 H new ATOM 0 HG LEU B 13 -2.543 42.533 -11.643 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -1.102 42.617 -9.625 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -1.702 40.988 -10.017 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -0.019 41.431 -10.390 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -0.764 44.268 -11.276 1.00 0.00 H new ATOM 0 HD22 LEU B 13 0.334 43.298 -12.286 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -1.143 43.995 -12.994 1.00 0.00 H new TER 676 LEU B 13