USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 489 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 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 12 GLN : amide:sc= -0.343 X(o=-0.34,f=-0.26) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.866 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 110:sc= -0.0366 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00127) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -1.51! F(o=-2.2,f=-1.5!) USER MOD Single : A 40 HIS :FLIP no HE2:sc= -1.97 F(o=-2.5,f=-2) USER MOD Single : A 41 HIS : no HD1:sc= -0.0173 K(o=-0.017,f=-0.78) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 5.576 -8.418 -9.872 1.00 0.00 N ATOM 2 CA MET A 0 4.690 -7.248 -9.639 1.00 0.00 C ATOM 3 C MET A 0 3.635 -7.557 -8.581 1.00 0.00 C ATOM 4 O MET A 0 2.508 -7.931 -8.905 1.00 0.00 O ATOM 5 CB MET A 0 4.021 -6.872 -10.963 1.00 0.00 C ATOM 6 CG MET A 0 4.582 -5.605 -11.589 1.00 0.00 C ATOM 7 SD MET A 0 5.754 -5.946 -12.917 1.00 0.00 S ATOM 8 CE MET A 0 5.415 -4.581 -14.025 1.00 0.00 C ATOM 0 H1 MET A 0 6.283 -8.179 -10.596 1.00 0.00 H new ATOM 0 H2 MET A 0 6.059 -8.670 -8.986 1.00 0.00 H new ATOM 0 H3 MET A 0 5.007 -9.225 -10.197 1.00 0.00 H new ATOM 0 HA MET A 0 5.287 -6.414 -9.271 1.00 0.00 H new ATOM 0 HB2 MET A 0 4.137 -7.697 -11.666 1.00 0.00 H new ATOM 0 HB3 MET A 0 2.952 -6.743 -10.796 1.00 0.00 H new ATOM 0 HG2 MET A 0 3.761 -5.003 -11.980 1.00 0.00 H new ATOM 0 HG3 MET A 0 5.074 -5.011 -10.819 1.00 0.00 H new ATOM 0 HE1 MET A 0 6.063 -4.652 -14.898 1.00 0.00 H new ATOM 0 HE2 MET A 0 4.373 -4.620 -14.342 1.00 0.00 H new ATOM 0 HE3 MET A 0 5.602 -3.639 -13.510 1.00 0.00 H new ATOM 20 N LYS A 1 4.009 -7.397 -7.316 1.00 0.00 N ATOM 21 CA LYS A 1 3.095 -7.659 -6.211 1.00 0.00 C ATOM 22 C LYS A 1 2.053 -6.550 -6.095 1.00 0.00 C ATOM 23 O LYS A 1 2.343 -5.460 -5.603 1.00 0.00 O ATOM 24 CB LYS A 1 3.872 -7.787 -4.899 1.00 0.00 C ATOM 25 CG LYS A 1 4.196 -9.224 -4.522 1.00 0.00 C ATOM 26 CD LYS A 1 5.058 -9.896 -5.580 1.00 0.00 C ATOM 27 CE LYS A 1 4.763 -11.385 -5.674 1.00 0.00 C ATOM 28 NZ LYS A 1 5.766 -12.097 -6.514 1.00 0.00 N ATOM 0 H LYS A 1 4.938 -7.087 -7.031 1.00 0.00 H new ATOM 0 HA LYS A 1 2.579 -8.598 -6.411 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.801 -7.223 -4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.292 -7.332 -4.097 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.714 -9.242 -3.563 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.271 -9.786 -4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.880 -9.427 -6.548 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.111 -9.747 -5.342 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.755 -11.817 -4.673 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.768 -11.532 -6.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.530 -13.109 -6.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.757 -11.702 -7.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.713 -11.978 -6.100 1.00 0.00 H new ATOM 42 N ALA A 2 0.840 -6.838 -6.554 1.00 0.00 N ATOM 43 CA ALA A 2 -0.246 -5.869 -6.505 1.00 0.00 C ATOM 44 C ALA A 2 -1.182 -6.153 -5.336 1.00 0.00 C ATOM 45 O ALA A 2 -1.314 -7.296 -4.896 1.00 0.00 O ATOM 46 CB ALA A 2 -1.019 -5.877 -7.814 1.00 0.00 C ATOM 0 H ALA A 2 0.585 -7.736 -6.965 1.00 0.00 H new ATOM 0 HA ALA A 2 0.189 -4.880 -6.358 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.828 -5.148 -7.763 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.349 -5.619 -8.634 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.435 -6.870 -7.985 1.00 0.00 H new ATOM 52 N ALA A 3 -1.830 -5.107 -4.836 1.00 0.00 N ATOM 53 CA ALA A 3 -2.753 -5.245 -3.718 1.00 0.00 C ATOM 54 C ALA A 3 -3.829 -4.166 -3.760 1.00 0.00 C ATOM 55 O ALA A 3 -3.566 -3.027 -4.147 1.00 0.00 O ATOM 56 CB ALA A 3 -1.996 -5.189 -2.400 1.00 0.00 C ATOM 0 H ALA A 3 -1.733 -4.155 -5.188 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.245 -6.214 -3.800 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.698 -5.293 -1.573 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.269 -6.000 -2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.478 -4.233 -2.318 1.00 0.00 H new ATOM 62 N ARG A 4 -5.043 -4.531 -3.361 1.00 0.00 N ATOM 63 CA ARG A 4 -6.160 -3.594 -3.356 1.00 0.00 C ATOM 64 C ARG A 4 -6.440 -3.088 -1.944 1.00 0.00 C ATOM 65 O ARG A 4 -6.602 -3.876 -1.013 1.00 0.00 O ATOM 66 CB ARG A 4 -7.413 -4.259 -3.929 1.00 0.00 C ATOM 67 CG ARG A 4 -8.442 -3.270 -4.451 1.00 0.00 C ATOM 68 CD ARG A 4 -9.643 -3.982 -5.052 1.00 0.00 C ATOM 69 NE ARG A 4 -10.251 -4.920 -4.112 1.00 0.00 N ATOM 70 CZ ARG A 4 -11.001 -4.551 -3.077 1.00 0.00 C ATOM 71 NH1 ARG A 4 -11.238 -3.266 -2.845 1.00 0.00 N ATOM 72 NH2 ARG A 4 -11.516 -5.470 -2.271 1.00 0.00 N ATOM 0 H ARG A 4 -5.278 -5.469 -3.037 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.890 -2.743 -3.981 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.121 -4.928 -4.738 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.873 -4.875 -3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.771 -2.622 -3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.983 -2.629 -5.204 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.385 -3.245 -5.359 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.335 -4.517 -5.950 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.091 -5.917 -4.258 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.844 -2.555 -3.462 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.814 -2.989 -2.050 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.337 -6.459 -2.445 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.091 -5.188 -1.477 1.00 0.00 H new ATOM 86 N LEU A 5 -6.497 -1.769 -1.794 1.00 0.00 N ATOM 87 CA LEU A 5 -6.758 -1.158 -0.496 1.00 0.00 C ATOM 88 C LEU A 5 -8.191 -1.425 -0.048 1.00 0.00 C ATOM 89 O LEU A 5 -9.098 -1.540 -0.872 1.00 0.00 O ATOM 90 CB LEU A 5 -6.504 0.350 -0.554 1.00 0.00 C ATOM 91 CG LEU A 5 -6.052 0.980 0.765 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.534 1.043 0.836 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.653 2.369 0.926 1.00 0.00 C ATOM 0 H LEU A 5 -6.366 -1.103 -2.555 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.078 -1.605 0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.746 0.547 -1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.418 0.845 -0.881 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.407 0.354 1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.232 1.494 1.781 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.124 0.035 0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.156 1.645 0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.321 2.802 1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.329 3.004 0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.741 2.297 0.923 1.00 0.00 H new ATOM 105 N LYS A 6 -8.387 -1.523 1.263 1.00 0.00 N ATOM 106 CA LYS A 6 -9.710 -1.777 1.820 1.00 0.00 C ATOM 107 C LYS A 6 -10.006 -0.850 3.000 1.00 0.00 C ATOM 108 O LYS A 6 -10.997 -1.034 3.707 1.00 0.00 O ATOM 109 CB LYS A 6 -9.825 -3.238 2.261 1.00 0.00 C ATOM 110 CG LYS A 6 -10.751 -4.068 1.385 1.00 0.00 C ATOM 111 CD LYS A 6 -11.834 -4.752 2.205 1.00 0.00 C ATOM 112 CE LYS A 6 -12.059 -6.184 1.747 1.00 0.00 C ATOM 113 NZ LYS A 6 -13.014 -6.907 2.632 1.00 0.00 N ATOM 0 H LYS A 6 -7.647 -1.430 1.959 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.445 -1.576 1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.833 -3.689 2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.185 -3.271 3.289 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.213 -3.427 0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.170 -4.819 0.850 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.553 -4.746 3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.765 -4.191 2.120 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.440 -6.183 0.726 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.107 -6.714 1.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.140 -7.879 2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.639 -6.931 3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.931 -6.416 2.628 1.00 0.00 H new ATOM 127 N PHE A 7 -9.145 0.144 3.212 1.00 0.00 N ATOM 128 CA PHE A 7 -9.327 1.089 4.309 1.00 0.00 C ATOM 129 C PHE A 7 -8.622 2.410 4.016 1.00 0.00 C ATOM 130 O PHE A 7 -7.397 2.457 3.898 1.00 0.00 O ATOM 131 CB PHE A 7 -8.794 0.498 5.617 1.00 0.00 C ATOM 132 CG PHE A 7 -9.215 -0.924 5.853 1.00 0.00 C ATOM 133 CD1 PHE A 7 -8.483 -1.973 5.321 1.00 0.00 C ATOM 134 CD2 PHE A 7 -10.342 -1.212 6.605 1.00 0.00 C ATOM 135 CE1 PHE A 7 -8.867 -3.283 5.534 1.00 0.00 C ATOM 136 CE2 PHE A 7 -10.732 -2.520 6.822 1.00 0.00 C ATOM 137 CZ PHE A 7 -9.993 -3.557 6.286 1.00 0.00 C ATOM 0 H PHE A 7 -8.318 0.314 2.640 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.395 1.281 4.411 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.705 0.549 5.611 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.138 1.112 6.449 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.602 -1.764 4.733 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -10.923 -0.405 7.027 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.288 -4.092 5.113 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.613 -2.731 7.410 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.295 -4.580 6.455 1.00 0.00 H new ATOM 147 N ASP A 8 -9.401 3.480 3.903 1.00 0.00 N ATOM 148 CA ASP A 8 -8.849 4.801 3.627 1.00 0.00 C ATOM 149 C ASP A 8 -8.001 5.288 4.798 1.00 0.00 C ATOM 150 O ASP A 8 -8.528 5.674 5.841 1.00 0.00 O ATOM 151 CB ASP A 8 -9.974 5.799 3.348 1.00 0.00 C ATOM 152 CG ASP A 8 -10.912 5.960 4.528 1.00 0.00 C ATOM 153 OD1 ASP A 8 -11.770 5.076 4.730 1.00 0.00 O ATOM 154 OD2 ASP A 8 -10.787 6.971 5.252 1.00 0.00 O ATOM 0 H ASP A 8 -10.416 3.458 3.998 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.213 4.726 2.745 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.542 6.768 3.096 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.542 5.468 2.479 1.00 0.00 H new ATOM 159 N PHE A 9 -6.684 5.265 4.619 1.00 0.00 N ATOM 160 CA PHE A 9 -5.764 5.703 5.663 1.00 0.00 C ATOM 161 C PHE A 9 -5.148 7.055 5.315 1.00 0.00 C ATOM 162 O PHE A 9 -4.752 7.293 4.174 1.00 0.00 O ATOM 163 CB PHE A 9 -4.662 4.661 5.869 1.00 0.00 C ATOM 164 CG PHE A 9 -4.463 4.276 7.307 1.00 0.00 C ATOM 165 CD1 PHE A 9 -5.408 3.508 7.969 1.00 0.00 C ATOM 166 CD2 PHE A 9 -3.332 4.681 7.996 1.00 0.00 C ATOM 167 CE1 PHE A 9 -5.228 3.152 9.292 1.00 0.00 C ATOM 168 CE2 PHE A 9 -3.146 4.328 9.319 1.00 0.00 C ATOM 169 CZ PHE A 9 -4.095 3.562 9.968 1.00 0.00 C ATOM 0 H PHE A 9 -6.230 4.948 3.762 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.328 5.812 6.589 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.905 3.768 5.292 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.725 5.052 5.473 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.295 3.184 7.445 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.587 5.280 7.493 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.972 2.554 9.797 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.260 4.651 9.845 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.951 3.284 11.002 1.00 0.00 H new ATOM 179 N GLN A 10 -5.068 7.935 6.308 1.00 0.00 N ATOM 180 CA GLN A 10 -4.498 9.262 6.109 1.00 0.00 C ATOM 181 C GLN A 10 -3.005 9.265 6.422 1.00 0.00 C ATOM 182 O GLN A 10 -2.570 8.699 7.425 1.00 0.00 O ATOM 183 CB GLN A 10 -5.217 10.286 6.990 1.00 0.00 C ATOM 184 CG GLN A 10 -4.747 11.715 6.770 1.00 0.00 C ATOM 185 CD GLN A 10 -5.865 12.636 6.321 1.00 0.00 C ATOM 186 OE1 GLN A 10 -6.854 12.821 7.030 1.00 0.00 O ATOM 187 NE2 GLN A 10 -5.711 13.221 5.139 1.00 0.00 N ATOM 0 H GLN A 10 -5.391 7.753 7.258 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.633 9.535 5.062 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.288 10.231 6.796 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.068 10.021 8.037 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.316 12.098 7.695 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.954 11.721 6.022 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.874 13.038 4.585 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.429 13.853 4.785 1.00 0.00 H new ATOM 196 N ALA A 11 -2.225 9.905 5.557 1.00 0.00 N ATOM 197 CA ALA A 11 -0.781 9.980 5.742 1.00 0.00 C ATOM 198 C ALA A 11 -0.416 11.016 6.799 1.00 0.00 C ATOM 199 O ALA A 11 -0.348 12.212 6.514 1.00 0.00 O ATOM 200 CB ALA A 11 -0.096 10.306 4.424 1.00 0.00 C ATOM 0 H ALA A 11 -2.569 10.379 4.722 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.434 9.007 6.089 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.982 10.359 4.577 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.321 9.528 3.695 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.457 11.265 4.054 1.00 0.00 H new ATOM 206 N GLN A 12 -0.181 10.549 8.020 1.00 0.00 N ATOM 207 CA GLN A 12 0.179 11.432 9.121 1.00 0.00 C ATOM 208 C GLN A 12 1.493 12.151 8.835 1.00 0.00 C ATOM 209 O GLN A 12 1.646 13.333 9.146 1.00 0.00 O ATOM 210 CB GLN A 12 0.291 10.636 10.422 1.00 0.00 C ATOM 211 CG GLN A 12 1.003 9.300 10.267 1.00 0.00 C ATOM 212 CD GLN A 12 0.088 8.118 10.523 1.00 0.00 C ATOM 213 OE1 GLN A 12 -0.681 8.110 11.484 1.00 0.00 O ATOM 214 NE2 GLN A 12 0.169 7.110 9.662 1.00 0.00 N ATOM 0 H GLN A 12 -0.234 9.562 8.272 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.606 12.180 9.227 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.823 11.237 11.160 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.710 10.460 10.816 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.413 9.226 9.260 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.845 9.259 10.958 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.821 7.159 8.879 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.421 6.287 9.784 1.00 0.00 H new ATOM 223 N SER A 13 2.439 11.431 8.242 1.00 0.00 N ATOM 224 CA SER A 13 3.741 12.000 7.914 1.00 0.00 C ATOM 225 C SER A 13 3.764 12.515 6.477 1.00 0.00 C ATOM 226 O SER A 13 3.002 12.049 5.630 1.00 0.00 O ATOM 227 CB SER A 13 4.841 10.955 8.111 1.00 0.00 C ATOM 228 OG SER A 13 4.882 10.504 9.454 1.00 0.00 O ATOM 0 H SER A 13 2.328 10.452 7.979 1.00 0.00 H new ATOM 0 HA SER A 13 3.922 12.840 8.585 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.667 10.110 7.445 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.806 11.382 7.838 1.00 0.00 H new ATOM 0 HG SER A 13 5.592 9.836 9.553 1.00 0.00 H new ATOM 234 N PRO A 14 4.643 13.488 6.181 1.00 0.00 N ATOM 235 CA PRO A 14 4.761 14.064 4.837 1.00 0.00 C ATOM 236 C PRO A 14 5.282 13.056 3.819 1.00 0.00 C ATOM 237 O PRO A 14 4.991 13.156 2.627 1.00 0.00 O ATOM 238 CB PRO A 14 5.765 15.206 5.021 1.00 0.00 C ATOM 239 CG PRO A 14 6.545 14.838 6.235 1.00 0.00 C ATOM 240 CD PRO A 14 5.590 14.101 7.131 1.00 0.00 C ATOM 0 HA PRO A 14 3.796 14.389 4.449 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.413 15.306 4.150 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.257 16.161 5.152 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.399 14.212 5.976 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.939 15.726 6.730 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.101 13.349 7.732 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.086 14.775 7.824 1.00 0.00 H new ATOM 248 N LYS A 15 6.053 12.084 4.295 1.00 0.00 N ATOM 249 CA LYS A 15 6.613 11.057 3.425 1.00 0.00 C ATOM 250 C LYS A 15 5.556 10.023 3.048 1.00 0.00 C ATOM 251 O LYS A 15 5.621 9.416 1.979 1.00 0.00 O ATOM 252 CB LYS A 15 7.795 10.368 4.110 1.00 0.00 C ATOM 253 CG LYS A 15 8.919 9.995 3.157 1.00 0.00 C ATOM 254 CD LYS A 15 9.982 9.159 3.850 1.00 0.00 C ATOM 255 CE LYS A 15 10.572 8.119 2.911 1.00 0.00 C ATOM 256 NZ LYS A 15 11.946 7.714 3.321 1.00 0.00 N ATOM 0 H LYS A 15 6.304 11.986 5.279 1.00 0.00 H new ATOM 0 HA LYS A 15 6.961 11.541 2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.190 11.027 4.884 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.439 9.467 4.609 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.512 9.440 2.312 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.372 10.901 2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.775 9.810 4.219 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.548 8.663 4.718 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.926 7.241 2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.599 8.519 1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.312 7.004 2.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.569 8.547 3.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.917 7.308 4.278 1.00 0.00 H new ATOM 270 N GLU A 16 4.583 9.828 3.933 1.00 0.00 N ATOM 271 CA GLU A 16 3.512 8.867 3.693 1.00 0.00 C ATOM 272 C GLU A 16 2.545 9.382 2.631 1.00 0.00 C ATOM 273 O GLU A 16 2.596 10.550 2.245 1.00 0.00 O ATOM 274 CB GLU A 16 2.756 8.580 4.991 1.00 0.00 C ATOM 275 CG GLU A 16 3.329 7.417 5.785 1.00 0.00 C ATOM 276 CD GLU A 16 4.808 7.583 6.075 1.00 0.00 C ATOM 277 OE1 GLU A 16 5.618 7.426 5.138 1.00 0.00 O ATOM 278 OE2 GLU A 16 5.156 7.871 7.240 1.00 0.00 O ATOM 0 H GLU A 16 4.514 10.323 4.822 1.00 0.00 H new ATOM 0 HA GLU A 16 3.962 7.943 3.330 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.767 9.475 5.614 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.713 8.369 4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.786 7.321 6.725 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.173 6.491 5.231 1.00 0.00 H new ATOM 285 N LEU A 17 1.666 8.502 2.163 1.00 0.00 N ATOM 286 CA LEU A 17 0.687 8.867 1.144 1.00 0.00 C ATOM 287 C LEU A 17 -0.712 8.408 1.542 1.00 0.00 C ATOM 288 O LEU A 17 -0.898 7.286 2.013 1.00 0.00 O ATOM 289 CB LEU A 17 1.073 8.257 -0.205 1.00 0.00 C ATOM 290 CG LEU A 17 0.215 8.709 -1.390 1.00 0.00 C ATOM 291 CD1 LEU A 17 1.094 9.136 -2.556 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.736 7.600 -1.816 1.00 0.00 C ATOM 0 H LEU A 17 1.611 7.532 2.472 1.00 0.00 H new ATOM 0 HA LEU A 17 0.680 9.953 1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.114 8.505 -0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.013 7.171 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.378 9.568 -1.075 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.466 9.454 -3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.732 9.964 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.715 8.297 -2.870 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.337 7.940 -2.659 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.162 6.722 -2.111 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.391 7.343 -0.984 1.00 0.00 H new ATOM 304 N THR A 18 -1.694 9.283 1.348 1.00 0.00 N ATOM 305 CA THR A 18 -3.077 8.968 1.686 1.00 0.00 C ATOM 306 C THR A 18 -3.763 8.239 0.535 1.00 0.00 C ATOM 307 O THR A 18 -3.824 8.744 -0.585 1.00 0.00 O ATOM 308 CB THR A 18 -3.844 10.247 2.025 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.216 10.943 3.087 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.281 9.995 2.429 1.00 0.00 C ATOM 0 H THR A 18 -1.557 10.216 0.958 1.00 0.00 H new ATOM 0 HA THR A 18 -3.074 8.313 2.558 1.00 0.00 H new ATOM 0 HB THR A 18 -3.839 10.837 1.108 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.721 11.759 3.287 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.767 10.944 2.656 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.808 9.504 1.611 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.304 9.355 3.311 1.00 0.00 H new ATOM 318 N LEU A 19 -4.276 7.046 0.820 1.00 0.00 N ATOM 319 CA LEU A 19 -4.956 6.244 -0.191 1.00 0.00 C ATOM 320 C LEU A 19 -6.354 5.850 0.275 1.00 0.00 C ATOM 321 O LEU A 19 -6.624 5.783 1.475 1.00 0.00 O ATOM 322 CB LEU A 19 -4.138 4.991 -0.507 1.00 0.00 C ATOM 323 CG LEU A 19 -4.687 4.129 -1.645 1.00 0.00 C ATOM 324 CD1 LEU A 19 -4.749 4.928 -2.939 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.836 2.879 -1.826 1.00 0.00 C ATOM 0 H LEU A 19 -4.234 6.613 1.743 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.052 6.846 -1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.121 5.293 -0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.075 4.380 0.393 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.699 3.820 -1.385 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.142 4.298 -3.737 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.401 5.791 -2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.748 5.268 -3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.241 2.278 -2.640 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.812 3.167 -2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.845 2.296 -0.905 1.00 0.00 H new ATOM 337 N GLN A 20 -7.241 5.589 -0.681 1.00 0.00 N ATOM 338 CA GLN A 20 -8.612 5.201 -0.370 1.00 0.00 C ATOM 339 C GLN A 20 -8.907 3.792 -0.877 1.00 0.00 C ATOM 340 O GLN A 20 -8.183 3.260 -1.719 1.00 0.00 O ATOM 341 CB GLN A 20 -9.598 6.194 -0.987 1.00 0.00 C ATOM 342 CG GLN A 20 -10.874 6.367 -0.179 1.00 0.00 C ATOM 343 CD GLN A 20 -12.123 6.298 -1.037 1.00 0.00 C ATOM 344 OE1 GLN A 20 -12.607 5.214 -1.363 1.00 0.00 O ATOM 345 NE2 GLN A 20 -12.650 7.459 -1.409 1.00 0.00 N ATOM 0 H GLN A 20 -7.034 5.639 -1.678 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.729 5.210 0.714 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.109 7.163 -1.090 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.857 5.860 -1.992 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.922 5.594 0.588 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.845 7.327 0.337 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.215 8.334 -1.115 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.489 7.476 -1.988 1.00 0.00 H new ATOM 354 N LYS A 21 -9.975 3.193 -0.358 1.00 0.00 N ATOM 355 CA LYS A 21 -10.367 1.846 -0.756 1.00 0.00 C ATOM 356 C LYS A 21 -10.611 1.768 -2.260 1.00 0.00 C ATOM 357 O LYS A 21 -11.035 2.742 -2.881 1.00 0.00 O ATOM 358 CB LYS A 21 -11.628 1.416 -0.004 1.00 0.00 C ATOM 359 CG LYS A 21 -11.468 1.422 1.508 1.00 0.00 C ATOM 360 CD LYS A 21 -12.284 2.532 2.153 1.00 0.00 C ATOM 361 CE LYS A 21 -12.697 2.171 3.572 1.00 0.00 C ATOM 362 NZ LYS A 21 -14.178 2.129 3.725 1.00 0.00 N ATOM 0 H LYS A 21 -10.584 3.620 0.340 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.550 1.170 -0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.448 2.081 -0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.909 0.414 -0.327 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.780 0.459 1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.416 1.548 1.763 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.701 3.453 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.173 2.727 1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.277 1.201 3.837 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.281 2.899 4.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.419 1.880 4.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.577 3.062 3.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.574 1.416 3.079 1.00 0.00 H new ATOM 376 N GLY A 22 -10.343 0.601 -2.837 1.00 0.00 N ATOM 377 CA GLY A 22 -10.544 0.415 -4.262 1.00 0.00 C ATOM 378 C GLY A 22 -9.316 0.766 -5.084 1.00 0.00 C ATOM 379 O GLY A 22 -9.299 0.561 -6.298 1.00 0.00 O ATOM 0 H GLY A 22 -9.990 -0.219 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.818 -0.623 -4.453 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.382 1.031 -4.589 1.00 0.00 H new ATOM 383 N ASP A 23 -8.286 1.295 -4.429 1.00 0.00 N ATOM 384 CA ASP A 23 -7.057 1.671 -5.120 1.00 0.00 C ATOM 385 C ASP A 23 -6.033 0.542 -5.068 1.00 0.00 C ATOM 386 O ASP A 23 -5.764 -0.017 -4.004 1.00 0.00 O ATOM 387 CB ASP A 23 -6.467 2.939 -4.502 1.00 0.00 C ATOM 388 CG ASP A 23 -7.269 4.178 -4.850 1.00 0.00 C ATOM 389 OD1 ASP A 23 -8.503 4.161 -4.658 1.00 0.00 O ATOM 390 OD2 ASP A 23 -6.662 5.167 -5.314 1.00 0.00 O ATOM 0 H ASP A 23 -8.278 1.472 -3.425 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.303 1.864 -6.164 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.427 2.827 -3.418 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.441 3.065 -4.847 1.00 0.00 H new ATOM 395 N ILE A 24 -5.465 0.213 -6.223 1.00 0.00 N ATOM 396 CA ILE A 24 -4.468 -0.848 -6.312 1.00 0.00 C ATOM 397 C ILE A 24 -3.108 -0.289 -6.720 1.00 0.00 C ATOM 398 O ILE A 24 -3.017 0.565 -7.603 1.00 0.00 O ATOM 399 CB ILE A 24 -4.893 -1.937 -7.318 1.00 0.00 C ATOM 400 CG1 ILE A 24 -3.895 -3.098 -7.304 1.00 0.00 C ATOM 401 CG2 ILE A 24 -5.017 -1.353 -8.718 1.00 0.00 C ATOM 402 CD1 ILE A 24 -4.553 -4.460 -7.319 1.00 0.00 C ATOM 0 H ILE A 24 -5.678 0.666 -7.112 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.390 -1.295 -5.321 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.869 -2.320 -7.020 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.237 -3.012 -8.169 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.267 -3.016 -6.417 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.318 -2.136 -9.414 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.766 -0.561 -8.717 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.056 -0.942 -9.027 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.786 -5.235 -7.308 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.189 -4.566 -6.440 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.158 -4.562 -8.220 1.00 0.00 H new ATOM 414 N VAL A 25 -2.054 -0.774 -6.072 1.00 0.00 N ATOM 415 CA VAL A 25 -0.701 -0.321 -6.369 1.00 0.00 C ATOM 416 C VAL A 25 0.292 -1.478 -6.325 1.00 0.00 C ATOM 417 O VAL A 25 0.000 -2.540 -5.776 1.00 0.00 O ATOM 418 CB VAL A 25 -0.248 0.770 -5.380 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.151 1.989 -5.482 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.230 0.230 -3.957 1.00 0.00 C ATOM 0 H VAL A 25 -2.111 -1.480 -5.338 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.720 0.095 -7.376 1.00 0.00 H new ATOM 0 HB VAL A 25 0.766 1.072 -5.641 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.817 2.750 -4.777 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.108 2.390 -6.495 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.176 1.703 -5.248 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.093 1.016 -3.274 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.231 -0.102 -3.681 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.461 -0.611 -3.896 1.00 0.00 H new ATOM 430 N TYR A 26 1.469 -1.264 -6.906 1.00 0.00 N ATOM 431 CA TYR A 26 2.507 -2.288 -6.932 1.00 0.00 C ATOM 432 C TYR A 26 3.446 -2.137 -5.740 1.00 0.00 C ATOM 433 O TYR A 26 4.087 -1.100 -5.569 1.00 0.00 O ATOM 434 CB TYR A 26 3.303 -2.209 -8.236 1.00 0.00 C ATOM 435 CG TYR A 26 3.741 -0.807 -8.596 1.00 0.00 C ATOM 436 CD1 TYR A 26 4.934 -0.286 -8.111 1.00 0.00 C ATOM 437 CD2 TYR A 26 2.962 -0.005 -9.420 1.00 0.00 C ATOM 438 CE1 TYR A 26 5.338 0.995 -8.437 1.00 0.00 C ATOM 439 CE2 TYR A 26 3.359 1.277 -9.751 1.00 0.00 C ATOM 440 CZ TYR A 26 4.548 1.772 -9.257 1.00 0.00 C ATOM 441 OH TYR A 26 4.946 3.047 -9.584 1.00 0.00 O ATOM 0 H TYR A 26 1.727 -0.390 -7.365 1.00 0.00 H new ATOM 0 HA TYR A 26 2.022 -3.262 -6.872 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.184 -2.845 -8.153 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.695 -2.610 -9.047 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.556 -0.892 -7.469 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.031 -0.389 -9.809 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.268 1.385 -8.051 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.742 1.888 -10.393 1.00 0.00 H new ATOM 0 HH TYR A 26 5.198 3.078 -10.530 1.00 0.00 H new ATOM 451 N ILE A 27 3.519 -3.177 -4.917 1.00 0.00 N ATOM 452 CA ILE A 27 4.377 -3.160 -3.737 1.00 0.00 C ATOM 453 C ILE A 27 5.821 -3.489 -4.095 1.00 0.00 C ATOM 454 O ILE A 27 6.095 -4.496 -4.749 1.00 0.00 O ATOM 455 CB ILE A 27 3.888 -4.158 -2.666 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.358 -4.191 -2.611 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.463 -3.795 -1.305 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.723 -2.821 -2.496 1.00 0.00 C ATOM 0 H ILE A 27 2.995 -4.043 -5.045 1.00 0.00 H new ATOM 0 HA ILE A 27 4.327 -2.149 -3.332 1.00 0.00 H new ATOM 0 HB ILE A 27 4.239 -5.153 -2.939 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.982 -4.682 -3.508 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.047 -4.798 -1.761 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.110 -4.507 -0.559 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.552 -3.826 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.140 -2.791 -1.030 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.638 -2.924 -2.462 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.070 -2.335 -1.584 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.003 -2.216 -3.359 1.00 0.00 H new ATOM 470 N HIS A 28 6.743 -2.638 -3.656 1.00 0.00 N ATOM 471 CA HIS A 28 8.162 -2.843 -3.924 1.00 0.00 C ATOM 472 C HIS A 28 8.793 -3.704 -2.834 1.00 0.00 C ATOM 473 O HIS A 28 9.107 -4.874 -3.056 1.00 0.00 O ATOM 474 CB HIS A 28 8.886 -1.497 -4.014 1.00 0.00 C ATOM 475 CG HIS A 28 9.088 -1.020 -5.419 1.00 0.00 C ATOM 476 ND1 HIS A 28 8.113 -0.361 -6.138 1.00 0.00 N ATOM 477 CD2 HIS A 28 10.163 -1.108 -6.239 1.00 0.00 C ATOM 478 CE1 HIS A 28 8.578 -0.066 -7.339 1.00 0.00 C ATOM 479 NE2 HIS A 28 9.819 -0.507 -7.425 1.00 0.00 N ATOM 0 H HIS A 28 6.533 -1.800 -3.113 1.00 0.00 H new ATOM 0 HA HIS A 28 8.260 -3.361 -4.878 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.315 -0.749 -3.463 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.856 -1.582 -3.525 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.113 -1.565 -6.004 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.035 0.449 -8.118 1.00 0.00 H new ATOM 0 HE2 HIS A 28 10.425 -0.416 -8.241 1.00 0.00 H new ATOM 488 N LYS A 29 8.964 -3.120 -1.653 1.00 0.00 N ATOM 489 CA LYS A 29 9.545 -3.833 -0.521 1.00 0.00 C ATOM 490 C LYS A 29 8.471 -4.149 0.517 1.00 0.00 C ATOM 491 O LYS A 29 7.463 -3.449 0.610 1.00 0.00 O ATOM 492 CB LYS A 29 10.667 -3.009 0.114 1.00 0.00 C ATOM 493 CG LYS A 29 10.223 -1.633 0.583 1.00 0.00 C ATOM 494 CD LYS A 29 10.083 -1.579 2.095 1.00 0.00 C ATOM 495 CE LYS A 29 9.503 -0.251 2.556 1.00 0.00 C ATOM 496 NZ LYS A 29 10.348 0.394 3.599 1.00 0.00 N ATOM 0 H LYS A 29 8.708 -2.153 -1.454 1.00 0.00 H new ATOM 0 HA LYS A 29 9.966 -4.770 -0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.074 -3.559 0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.475 -2.894 -0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.946 -0.885 0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.270 -1.379 0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.441 -2.393 2.431 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.058 -1.731 2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.407 0.419 1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.499 -0.411 2.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.909 1.288 3.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.433 -0.241 4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.293 0.586 3.210 1.00 0.00 H new ATOM 510 N GLU A 30 8.685 -5.211 1.286 1.00 0.00 N ATOM 511 CA GLU A 30 7.722 -5.620 2.303 1.00 0.00 C ATOM 512 C GLU A 30 8.292 -5.494 3.707 1.00 0.00 C ATOM 513 O GLU A 30 9.135 -6.289 4.123 1.00 0.00 O ATOM 514 CB GLU A 30 7.267 -7.058 2.053 1.00 0.00 C ATOM 515 CG GLU A 30 6.791 -7.305 0.631 1.00 0.00 C ATOM 516 CD GLU A 30 6.706 -8.780 0.292 1.00 0.00 C ATOM 517 OE1 GLU A 30 7.761 -9.386 0.011 1.00 0.00 O ATOM 518 OE2 GLU A 30 5.584 -9.329 0.307 1.00 0.00 O ATOM 0 H GLU A 30 9.514 -5.803 1.225 1.00 0.00 H new ATOM 0 HA GLU A 30 6.866 -4.949 2.230 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.092 -7.735 2.274 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.461 -7.301 2.745 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.811 -6.848 0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.471 -6.814 -0.066 1.00 0.00 H new ATOM 525 N VAL A 31 7.800 -4.504 4.444 1.00 0.00 N ATOM 526 CA VAL A 31 8.234 -4.291 5.816 1.00 0.00 C ATOM 527 C VAL A 31 7.260 -4.959 6.771 1.00 0.00 C ATOM 528 O VAL A 31 6.229 -4.392 7.134 1.00 0.00 O ATOM 529 CB VAL A 31 8.345 -2.802 6.191 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.565 -2.563 7.067 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.391 -1.916 4.953 1.00 0.00 C ATOM 0 H VAL A 31 7.102 -3.838 4.113 1.00 0.00 H new ATOM 0 HA VAL A 31 9.229 -4.728 5.897 1.00 0.00 H new ATOM 0 HB VAL A 31 7.452 -2.534 6.755 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.628 -1.505 7.323 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.479 -3.152 7.980 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.464 -2.860 6.527 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.469 -0.872 5.256 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.256 -2.184 4.346 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.481 -2.058 4.370 1.00 0.00 H new ATOM 541 N ASP A 32 7.594 -6.173 7.155 1.00 0.00 N ATOM 542 CA ASP A 32 6.759 -6.959 8.056 1.00 0.00 C ATOM 543 C ASP A 32 6.615 -6.294 9.424 1.00 0.00 C ATOM 544 O ASP A 32 5.751 -6.674 10.213 1.00 0.00 O ATOM 545 CB ASP A 32 7.342 -8.363 8.223 1.00 0.00 C ATOM 546 CG ASP A 32 7.453 -9.104 6.905 1.00 0.00 C ATOM 547 OD1 ASP A 32 6.453 -9.724 6.486 1.00 0.00 O ATOM 548 OD2 ASP A 32 8.540 -9.064 6.291 1.00 0.00 O ATOM 0 H ASP A 32 8.447 -6.646 6.856 1.00 0.00 H new ATOM 0 HA ASP A 32 5.767 -7.024 7.610 1.00 0.00 H new ATOM 0 HB2 ASP A 32 8.329 -8.292 8.681 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.714 -8.935 8.906 1.00 0.00 H new ATOM 553 N LYS A 33 7.457 -5.300 9.707 1.00 0.00 N ATOM 554 CA LYS A 33 7.397 -4.600 10.986 1.00 0.00 C ATOM 555 C LYS A 33 5.972 -4.134 11.280 1.00 0.00 C ATOM 556 O LYS A 33 5.420 -4.432 12.339 1.00 0.00 O ATOM 557 CB LYS A 33 8.352 -3.403 10.983 1.00 0.00 C ATOM 558 CG LYS A 33 9.480 -3.524 11.995 1.00 0.00 C ATOM 559 CD LYS A 33 10.277 -4.802 11.791 1.00 0.00 C ATOM 560 CE LYS A 33 11.761 -4.578 12.030 1.00 0.00 C ATOM 561 NZ LYS A 33 12.600 -5.332 11.059 1.00 0.00 N ATOM 0 H LYS A 33 8.182 -4.965 9.073 1.00 0.00 H new ATOM 0 HA LYS A 33 7.703 -5.293 11.769 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.779 -3.292 9.986 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.785 -2.495 11.190 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.143 -2.663 11.907 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.068 -3.508 13.004 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.911 -5.573 12.469 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.122 -5.170 10.777 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.984 -3.514 11.953 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.016 -4.885 13.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.605 -5.152 11.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.406 -6.350 11.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.376 -5.021 10.092 1.00 0.00 H new ATOM 575 N ASN A 34 5.379 -3.416 10.323 1.00 0.00 N ATOM 576 CA ASN A 34 4.004 -2.916 10.460 1.00 0.00 C ATOM 577 C ASN A 34 3.691 -1.795 9.463 1.00 0.00 C ATOM 578 O ASN A 34 2.816 -0.967 9.719 1.00 0.00 O ATOM 579 CB ASN A 34 3.745 -2.407 11.883 1.00 0.00 C ATOM 580 CG ASN A 34 4.900 -1.589 12.428 1.00 0.00 C ATOM 581 OD1 ASN A 34 4.930 -0.306 12.084 1.00 0.00 O flip ATOM 582 ND2 ASN A 34 5.754 -2.103 13.150 1.00 0.00 N flip ATOM 0 H ASN A 34 5.829 -3.166 9.442 1.00 0.00 H new ATOM 0 HA ASN A 34 3.348 -3.759 10.245 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.840 -1.800 11.889 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.563 -3.256 12.542 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.691 -3.093 13.389 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.524 -1.539 13.510 1.00 0.00 H new ATOM 589 N TRP A 35 4.390 -1.765 8.331 1.00 0.00 N ATOM 590 CA TRP A 35 4.151 -0.737 7.323 1.00 0.00 C ATOM 591 C TRP A 35 4.674 -1.170 5.956 1.00 0.00 C ATOM 592 O TRP A 35 5.877 -1.347 5.772 1.00 0.00 O ATOM 593 CB TRP A 35 4.812 0.578 7.744 1.00 0.00 C ATOM 594 CG TRP A 35 3.870 1.743 7.740 1.00 0.00 C ATOM 595 CD1 TRP A 35 3.177 2.233 6.672 1.00 0.00 C ATOM 596 CD2 TRP A 35 3.519 2.565 8.859 1.00 0.00 C ATOM 597 NE1 TRP A 35 2.415 3.310 7.058 1.00 0.00 N ATOM 598 CE2 TRP A 35 2.608 3.533 8.396 1.00 0.00 C ATOM 599 CE3 TRP A 35 3.886 2.576 10.208 1.00 0.00 C ATOM 600 CZ2 TRP A 35 2.060 4.501 9.234 1.00 0.00 C ATOM 601 CZ3 TRP A 35 3.341 3.538 11.039 1.00 0.00 C ATOM 602 CH2 TRP A 35 2.437 4.488 10.549 1.00 0.00 C ATOM 0 H TRP A 35 5.120 -2.435 8.090 1.00 0.00 H new ATOM 0 HA TRP A 35 3.074 -0.589 7.243 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.231 0.462 8.743 1.00 0.00 H new ATOM 0 HB3 TRP A 35 5.644 0.790 7.072 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.221 1.833 5.670 1.00 0.00 H new ATOM 0 HE1 TRP A 35 1.805 3.854 6.448 1.00 0.00 H new ATOM 0 HE3 TRP A 35 4.582 1.847 10.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.363 5.235 8.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 3.617 3.557 12.083 1.00 0.00 H new ATOM 0 HH2 TRP A 35 2.029 5.226 11.223 1.00 0.00 H new ATOM 613 N LEU A 36 3.767 -1.336 5.000 1.00 0.00 N ATOM 614 CA LEU A 36 4.134 -1.743 3.659 1.00 0.00 C ATOM 615 C LEU A 36 4.398 -0.533 2.767 1.00 0.00 C ATOM 616 O LEU A 36 3.810 0.530 2.961 1.00 0.00 O ATOM 617 CB LEU A 36 3.009 -2.576 3.070 1.00 0.00 C ATOM 618 CG LEU A 36 3.307 -3.182 1.710 1.00 0.00 C ATOM 619 CD1 LEU A 36 3.969 -4.537 1.885 1.00 0.00 C ATOM 620 CD2 LEU A 36 2.025 -3.295 0.904 1.00 0.00 C ATOM 0 H LEU A 36 2.766 -1.192 5.136 1.00 0.00 H new ATOM 0 HA LEU A 36 5.051 -2.330 3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.770 -3.380 3.765 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.119 -1.952 2.986 1.00 0.00 H new ATOM 0 HG LEU A 36 3.995 -2.536 1.164 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.181 -4.968 0.906 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.901 -4.418 2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.302 -5.200 2.436 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.245 -3.730 -0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.317 -3.932 1.434 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.591 -2.304 0.769 1.00 0.00 H new ATOM 632 N GLU A 37 5.277 -0.705 1.784 1.00 0.00 N ATOM 633 CA GLU A 37 5.611 0.372 0.858 1.00 0.00 C ATOM 634 C GLU A 37 5.004 0.112 -0.519 1.00 0.00 C ATOM 635 O GLU A 37 5.014 -1.015 -1.012 1.00 0.00 O ATOM 636 CB GLU A 37 7.132 0.521 0.746 1.00 0.00 C ATOM 637 CG GLU A 37 7.582 1.446 -0.375 1.00 0.00 C ATOM 638 CD GLU A 37 8.950 2.049 -0.121 1.00 0.00 C ATOM 639 OE1 GLU A 37 9.188 2.528 1.008 1.00 0.00 O ATOM 640 OE2 GLU A 37 9.784 2.042 -1.050 1.00 0.00 O ATOM 0 H GLU A 37 5.771 -1.580 1.608 1.00 0.00 H new ATOM 0 HA GLU A 37 5.192 1.300 1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 37 7.521 0.898 1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.573 -0.464 0.590 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.602 0.891 -1.313 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.853 2.247 -0.495 1.00 0.00 H new ATOM 647 N GLY A 38 4.476 1.167 -1.134 1.00 0.00 N ATOM 648 CA GLY A 38 3.872 1.035 -2.447 1.00 0.00 C ATOM 649 C GLY A 38 4.158 2.227 -3.339 1.00 0.00 C ATOM 650 O GLY A 38 4.687 3.241 -2.883 1.00 0.00 O ATOM 0 H GLY A 38 4.456 2.110 -0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.245 0.129 -2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.794 0.917 -2.337 1.00 0.00 H new ATOM 654 N GLU A 39 3.808 2.105 -4.616 1.00 0.00 N ATOM 655 CA GLU A 39 4.031 3.180 -5.576 1.00 0.00 C ATOM 656 C GLU A 39 2.978 3.146 -6.680 1.00 0.00 C ATOM 657 O GLU A 39 2.394 2.100 -6.961 1.00 0.00 O ATOM 658 CB GLU A 39 5.430 3.065 -6.183 1.00 0.00 C ATOM 659 CG GLU A 39 6.489 3.848 -5.424 1.00 0.00 C ATOM 660 CD GLU A 39 7.823 3.131 -5.378 1.00 0.00 C ATOM 661 OE1 GLU A 39 7.967 2.196 -4.562 1.00 0.00 O ATOM 662 OE2 GLU A 39 8.725 3.502 -6.159 1.00 0.00 O ATOM 0 H GLU A 39 3.369 1.273 -5.009 1.00 0.00 H new ATOM 0 HA GLU A 39 3.949 4.131 -5.050 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.719 2.014 -6.213 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.400 3.417 -7.214 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.621 4.823 -5.893 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.142 4.028 -4.406 1.00 0.00 H new ATOM 669 N HIS A 40 2.740 4.296 -7.304 1.00 0.00 N ATOM 670 CA HIS A 40 1.756 4.392 -8.376 1.00 0.00 C ATOM 671 C HIS A 40 2.134 5.482 -9.375 1.00 0.00 C ATOM 672 O HIS A 40 2.378 6.628 -8.998 1.00 0.00 O ATOM 673 CB HIS A 40 0.368 4.674 -7.798 1.00 0.00 C ATOM 674 CG HIS A 40 0.272 5.983 -7.078 1.00 0.00 C ATOM 675 ND1 HIS A 40 -0.575 7.027 -7.246 1.00 0.00 N flip ATOM 676 CD2 HIS A 40 1.114 6.338 -6.045 1.00 0.00 C flip ATOM 677 CE1 HIS A 40 -0.231 7.982 -6.321 1.00 0.00 C flip ATOM 678 NE2 HIS A 40 0.789 7.542 -5.608 1.00 0.00 N flip ATOM 0 H HIS A 40 3.214 5.172 -7.086 1.00 0.00 H new ATOM 0 HA HIS A 40 1.739 3.437 -8.902 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -0.363 4.659 -8.607 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.100 3.871 -7.112 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -1.328 7.092 -7.931 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.914 5.727 -5.654 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.717 8.939 -6.197 1.00 0.00 H new ATOM 687 N HIS A 41 2.175 5.114 -10.652 1.00 0.00 N ATOM 688 CA HIS A 41 2.519 6.054 -11.715 1.00 0.00 C ATOM 689 C HIS A 41 3.854 6.740 -11.438 1.00 0.00 C ATOM 690 O HIS A 41 4.024 7.926 -11.721 1.00 0.00 O ATOM 691 CB HIS A 41 1.417 7.104 -11.869 1.00 0.00 C ATOM 692 CG HIS A 41 0.064 6.518 -12.132 1.00 0.00 C ATOM 693 ND1 HIS A 41 -0.717 5.955 -11.145 1.00 0.00 N ATOM 694 CD2 HIS A 41 -0.648 6.411 -13.279 1.00 0.00 C ATOM 695 CE1 HIS A 41 -1.850 5.526 -11.674 1.00 0.00 C ATOM 696 NE2 HIS A 41 -1.832 5.791 -12.967 1.00 0.00 N ATOM 0 H HIS A 41 1.974 4.168 -10.977 1.00 0.00 H new ATOM 0 HA HIS A 41 2.612 5.490 -12.643 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.372 7.708 -10.963 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.678 7.776 -12.687 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -0.341 6.750 -14.257 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -2.653 5.041 -11.139 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -2.577 5.571 -13.627 1.00 0.00 H new ATOM 705 N GLY A 42 4.800 5.986 -10.887 1.00 0.00 N ATOM 706 CA GLY A 42 6.109 6.541 -10.587 1.00 0.00 C ATOM 707 C GLY A 42 6.148 7.292 -9.266 1.00 0.00 C ATOM 708 O GLY A 42 7.222 7.667 -8.795 1.00 0.00 O ATOM 0 H GLY A 42 4.685 5.002 -10.643 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.842 5.735 -10.562 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.404 7.215 -11.391 1.00 0.00 H new ATOM 712 N ARG A 43 4.981 7.514 -8.666 1.00 0.00 N ATOM 713 CA ARG A 43 4.901 8.225 -7.396 1.00 0.00 C ATOM 714 C ARG A 43 5.087 7.267 -6.225 1.00 0.00 C ATOM 715 O ARG A 43 4.835 6.068 -6.345 1.00 0.00 O ATOM 716 CB ARG A 43 3.557 8.945 -7.274 1.00 0.00 C ATOM 717 CG ARG A 43 3.656 10.312 -6.616 1.00 0.00 C ATOM 718 CD ARG A 43 3.632 10.206 -5.099 1.00 0.00 C ATOM 719 NE ARG A 43 2.720 11.176 -4.497 1.00 0.00 N ATOM 720 CZ ARG A 43 3.022 12.459 -4.309 1.00 0.00 C ATOM 721 NH1 ARG A 43 4.208 12.930 -4.674 1.00 0.00 N ATOM 722 NH2 ARG A 43 2.134 13.273 -3.754 1.00 0.00 N ATOM 0 H ARG A 43 4.081 7.212 -9.039 1.00 0.00 H new ATOM 0 HA ARG A 43 5.703 8.963 -7.369 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.124 9.060 -8.268 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.872 8.323 -6.698 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.576 10.803 -6.933 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.829 10.938 -6.951 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.332 9.199 -4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.638 10.363 -4.709 1.00 0.00 H new ATOM 0 HE ARG A 43 1.799 10.851 -4.204 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.894 12.308 -5.101 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.433 13.914 -4.527 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.221 12.916 -3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.364 14.256 -3.609 1.00 0.00 H new ATOM 736 N LEU A 44 5.531 7.802 -5.093 1.00 0.00 N ATOM 737 CA LEU A 44 5.752 6.992 -3.902 1.00 0.00 C ATOM 738 C LEU A 44 4.561 7.078 -2.953 1.00 0.00 C ATOM 739 O LEU A 44 4.113 8.169 -2.598 1.00 0.00 O ATOM 740 CB LEU A 44 7.025 7.443 -3.183 1.00 0.00 C ATOM 741 CG LEU A 44 7.437 6.576 -1.991 1.00 0.00 C ATOM 742 CD1 LEU A 44 8.487 5.558 -2.409 1.00 0.00 C ATOM 743 CD2 LEU A 44 7.957 7.444 -0.854 1.00 0.00 C ATOM 0 H LEU A 44 5.745 8.792 -4.976 1.00 0.00 H new ATOM 0 HA LEU A 44 5.867 5.955 -4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.844 7.458 -3.902 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.885 8.467 -2.837 1.00 0.00 H new ATOM 0 HG LEU A 44 6.558 6.037 -1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.768 4.951 -1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.080 4.915 -3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.367 6.078 -2.789 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.245 6.810 -0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.823 8.010 -1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.175 8.134 -0.536 1.00 0.00 H new ATOM 755 N GLY A 45 4.055 5.920 -2.546 1.00 0.00 N ATOM 756 CA GLY A 45 2.922 5.879 -1.640 1.00 0.00 C ATOM 757 C GLY A 45 2.992 4.705 -0.687 1.00 0.00 C ATOM 758 O GLY A 45 2.904 3.550 -1.105 1.00 0.00 O ATOM 0 H GLY A 45 4.410 5.006 -2.828 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.883 6.806 -1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.999 5.821 -2.218 1.00 0.00 H new ATOM 762 N ILE A 46 3.166 4.998 0.596 1.00 0.00 N ATOM 763 CA ILE A 46 3.265 3.958 1.608 1.00 0.00 C ATOM 764 C ILE A 46 2.094 4.011 2.585 1.00 0.00 C ATOM 765 O ILE A 46 1.563 5.081 2.882 1.00 0.00 O ATOM 766 CB ILE A 46 4.596 4.094 2.372 1.00 0.00 C ATOM 767 CG1 ILE A 46 5.752 4.071 1.372 1.00 0.00 C ATOM 768 CG2 ILE A 46 4.760 2.992 3.413 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.115 4.009 2.017 1.00 0.00 C ATOM 0 H ILE A 46 3.241 5.948 0.959 1.00 0.00 H new ATOM 0 HA ILE A 46 3.232 2.994 1.101 1.00 0.00 H new ATOM 0 HB ILE A 46 4.596 5.043 2.909 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.633 3.211 0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 46 5.697 4.962 0.746 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.710 3.120 3.932 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.943 3.047 4.133 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.744 2.020 2.920 1.00 0.00 H new ATOM 0 HD11 ILE A 46 7.883 3.996 1.244 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.256 4.882 2.654 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.191 3.104 2.620 1.00 0.00 H new ATOM 781 N PHE A 47 1.703 2.841 3.079 1.00 0.00 N ATOM 782 CA PHE A 47 0.600 2.728 4.024 1.00 0.00 C ATOM 783 C PHE A 47 0.750 1.463 4.865 1.00 0.00 C ATOM 784 O PHE A 47 1.456 0.533 4.474 1.00 0.00 O ATOM 785 CB PHE A 47 -0.739 2.710 3.282 1.00 0.00 C ATOM 786 CG PHE A 47 -0.721 1.888 2.024 1.00 0.00 C ATOM 787 CD1 PHE A 47 -0.192 2.404 0.852 1.00 0.00 C ATOM 788 CD2 PHE A 47 -1.232 0.601 2.015 1.00 0.00 C ATOM 789 CE1 PHE A 47 -0.174 1.651 -0.307 1.00 0.00 C ATOM 790 CE2 PHE A 47 -1.216 -0.158 0.860 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.686 0.368 -0.303 1.00 0.00 C ATOM 0 H PHE A 47 2.139 1.951 2.837 1.00 0.00 H new ATOM 0 HA PHE A 47 0.622 3.594 4.685 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.509 2.321 3.949 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -1.020 3.733 3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 47 0.211 3.406 0.844 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.648 0.186 2.921 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.240 2.065 -1.215 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.617 -1.161 0.866 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.672 -0.223 -1.207 1.00 0.00 H new ATOM 801 N PRO A 48 0.092 1.406 6.035 1.00 0.00 N ATOM 802 CA PRO A 48 0.168 0.241 6.922 1.00 0.00 C ATOM 803 C PRO A 48 -0.337 -1.031 6.250 1.00 0.00 C ATOM 804 O PRO A 48 -1.396 -1.037 5.623 1.00 0.00 O ATOM 805 CB PRO A 48 -0.736 0.618 8.102 1.00 0.00 C ATOM 806 CG PRO A 48 -1.598 1.725 7.598 1.00 0.00 C ATOM 807 CD PRO A 48 -0.771 2.463 6.585 1.00 0.00 C ATOM 0 HA PRO A 48 1.195 0.023 7.214 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.336 -0.232 8.425 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -0.148 0.938 8.962 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.511 1.335 7.148 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -1.901 2.385 8.411 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.390 2.921 5.814 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.189 3.263 7.043 1.00 0.00 H new ATOM 815 N ALA A 49 0.430 -2.108 6.388 1.00 0.00 N ATOM 816 CA ALA A 49 0.063 -3.389 5.797 1.00 0.00 C ATOM 817 C ALA A 49 -1.177 -3.972 6.467 1.00 0.00 C ATOM 818 O ALA A 49 -1.994 -4.627 5.820 1.00 0.00 O ATOM 819 CB ALA A 49 1.225 -4.365 5.893 1.00 0.00 C ATOM 0 H ALA A 49 1.310 -2.118 6.904 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.172 -3.221 4.746 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.938 -5.318 5.448 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.085 -3.960 5.360 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.486 -4.518 6.940 1.00 0.00 H new ATOM 825 N ASN A 50 -1.307 -3.733 7.768 1.00 0.00 N ATOM 826 CA ASN A 50 -2.444 -4.239 8.529 1.00 0.00 C ATOM 827 C ASN A 50 -3.765 -3.730 7.957 1.00 0.00 C ATOM 828 O ASN A 50 -4.818 -4.324 8.187 1.00 0.00 O ATOM 829 CB ASN A 50 -2.321 -3.829 9.999 1.00 0.00 C ATOM 830 CG ASN A 50 -2.516 -4.998 10.945 1.00 0.00 C ATOM 831 OD1 ASN A 50 -3.612 -5.219 11.461 1.00 0.00 O ATOM 832 ND2 ASN A 50 -1.450 -5.755 11.177 1.00 0.00 N ATOM 0 H ASN A 50 -0.639 -3.192 8.317 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.438 -5.327 8.456 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.339 -3.388 10.169 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.059 -3.059 10.221 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.520 -6.556 11.804 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.561 -5.535 10.728 1.00 0.00 H new ATOM 839 N TYR A 51 -3.706 -2.627 7.217 1.00 0.00 N ATOM 840 CA TYR A 51 -4.904 -2.045 6.623 1.00 0.00 C ATOM 841 C TYR A 51 -4.955 -2.295 5.118 1.00 0.00 C ATOM 842 O TYR A 51 -5.412 -1.444 4.354 1.00 0.00 O ATOM 843 CB TYR A 51 -4.960 -0.543 6.907 1.00 0.00 C ATOM 844 CG TYR A 51 -5.235 -0.212 8.357 1.00 0.00 C ATOM 845 CD1 TYR A 51 -6.520 -0.299 8.878 1.00 0.00 C ATOM 846 CD2 TYR A 51 -4.209 0.186 9.205 1.00 0.00 C ATOM 847 CE1 TYR A 51 -6.775 0.002 10.203 1.00 0.00 C ATOM 848 CE2 TYR A 51 -4.456 0.488 10.531 1.00 0.00 C ATOM 849 CZ TYR A 51 -5.740 0.395 11.025 1.00 0.00 C ATOM 850 OH TYR A 51 -5.989 0.695 12.345 1.00 0.00 O ATOM 0 H TYR A 51 -2.844 -2.120 7.015 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.770 -2.528 7.076 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -4.013 -0.090 6.613 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -5.735 -0.093 6.287 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.333 -0.607 8.237 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.202 0.261 8.822 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.780 -0.070 10.592 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.647 0.795 11.177 1.00 0.00 H new ATOM 0 HH TYR A 51 -5.152 0.953 12.785 1.00 0.00 H new ATOM 860 N VAL A 52 -4.490 -3.468 4.697 1.00 0.00 N ATOM 861 CA VAL A 52 -4.492 -3.826 3.281 1.00 0.00 C ATOM 862 C VAL A 52 -4.505 -5.339 3.098 1.00 0.00 C ATOM 863 O VAL A 52 -4.238 -6.092 4.034 1.00 0.00 O ATOM 864 CB VAL A 52 -3.272 -3.248 2.523 1.00 0.00 C ATOM 865 CG1 VAL A 52 -3.719 -2.530 1.259 1.00 0.00 C ATOM 866 CG2 VAL A 52 -2.459 -2.318 3.411 1.00 0.00 C ATOM 0 H VAL A 52 -4.108 -4.185 5.314 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.400 -3.391 2.863 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.629 -4.081 2.239 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.848 -2.131 0.740 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.240 -3.231 0.607 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.390 -1.713 1.523 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.610 -1.929 2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.086 -1.490 3.741 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.098 -2.868 4.280 1.00 0.00 H new ATOM 876 N GLU A 53 -4.806 -5.773 1.880 1.00 0.00 N ATOM 877 CA GLU A 53 -4.842 -7.194 1.561 1.00 0.00 C ATOM 878 C GLU A 53 -3.807 -7.521 0.492 1.00 0.00 C ATOM 879 O GLU A 53 -3.844 -6.971 -0.609 1.00 0.00 O ATOM 880 CB GLU A 53 -6.237 -7.597 1.080 1.00 0.00 C ATOM 881 CG GLU A 53 -6.588 -9.045 1.380 1.00 0.00 C ATOM 882 CD GLU A 53 -7.460 -9.189 2.611 1.00 0.00 C ATOM 883 OE1 GLU A 53 -8.322 -8.313 2.834 1.00 0.00 O ATOM 884 OE2 GLU A 53 -7.280 -10.178 3.353 1.00 0.00 O ATOM 0 H GLU A 53 -5.029 -5.160 1.096 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.607 -7.757 2.464 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.976 -6.948 1.550 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.304 -7.431 0.005 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.103 -9.476 0.522 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.670 -9.616 1.520 1.00 0.00 H new ATOM 891 N VAL A 54 -2.880 -8.411 0.823 1.00 0.00 N ATOM 892 CA VAL A 54 -1.833 -8.799 -0.112 1.00 0.00 C ATOM 893 C VAL A 54 -2.329 -9.870 -1.080 1.00 0.00 C ATOM 894 O VAL A 54 -2.708 -10.966 -0.667 1.00 0.00 O ATOM 895 CB VAL A 54 -0.586 -9.323 0.627 1.00 0.00 C ATOM 896 CG1 VAL A 54 -0.924 -10.563 1.442 1.00 0.00 C ATOM 897 CG2 VAL A 54 0.538 -9.612 -0.357 1.00 0.00 C ATOM 0 H VAL A 54 -2.832 -8.876 1.729 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.562 -7.905 -0.674 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.245 -8.549 1.315 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.030 -10.916 1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.691 -10.318 2.177 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.294 -11.345 0.779 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.409 -9.981 0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.210 -10.365 -1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.801 -8.697 -0.888 1.00 0.00 H new ATOM 907 N LEU A 55 -2.321 -9.547 -2.370 1.00 0.00 N ATOM 908 CA LEU A 55 -2.769 -10.485 -3.393 1.00 0.00 C ATOM 909 C LEU A 55 -2.556 -9.911 -4.793 1.00 0.00 C ATOM 910 O LEU A 55 -3.383 -9.148 -5.290 1.00 0.00 O ATOM 911 CB LEU A 55 -4.247 -10.826 -3.190 1.00 0.00 C ATOM 912 CG LEU A 55 -5.199 -9.627 -3.218 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.055 -9.651 -4.476 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.078 -9.612 -1.975 1.00 0.00 C ATOM 0 H LEU A 55 -2.010 -8.645 -2.731 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.176 -11.395 -3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.551 -11.530 -3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.358 -11.337 -2.233 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.601 -8.716 -3.227 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.725 -8.791 -4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.411 -9.611 -5.355 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.643 -10.569 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.748 -8.753 -2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.666 -10.529 -1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.450 -9.544 -1.086 1.00 0.00 H new ATOM 926 N PRO A 56 -1.436 -10.270 -5.449 1.00 0.00 N ATOM 927 CA PRO A 56 -1.111 -9.786 -6.798 1.00 0.00 C ATOM 928 C PRO A 56 -2.083 -10.306 -7.856 1.00 0.00 C ATOM 929 O PRO A 56 -1.683 -10.993 -8.796 1.00 0.00 O ATOM 930 CB PRO A 56 0.302 -10.338 -7.054 1.00 0.00 C ATOM 931 CG PRO A 56 0.814 -10.747 -5.715 1.00 0.00 C ATOM 932 CD PRO A 56 -0.392 -11.164 -4.929 1.00 0.00 C ATOM 0 HA PRO A 56 -1.176 -8.700 -6.860 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.275 -11.185 -7.740 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.944 -9.582 -7.506 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.527 -11.567 -5.802 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.334 -9.923 -5.226 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -0.639 -12.213 -5.091 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.243 -11.033 -3.857 1.00 0.00 H new ATOM 940 N LEU A 57 -3.361 -9.969 -7.702 1.00 0.00 N ATOM 941 CA LEU A 57 -4.389 -10.399 -8.647 1.00 0.00 C ATOM 942 C LEU A 57 -4.319 -11.904 -8.896 1.00 0.00 C ATOM 943 O LEU A 57 -3.503 -12.605 -8.297 1.00 0.00 O ATOM 944 CB LEU A 57 -4.240 -9.642 -9.969 1.00 0.00 C ATOM 945 CG LEU A 57 -4.764 -8.205 -9.953 1.00 0.00 C ATOM 946 CD1 LEU A 57 -4.057 -7.391 -8.880 1.00 0.00 C ATOM 947 CD2 LEU A 57 -4.587 -7.560 -11.319 1.00 0.00 C ATOM 0 H LEU A 57 -3.710 -9.399 -6.931 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.362 -10.173 -8.210 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.185 -9.625 -10.244 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.764 -10.195 -10.748 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.828 -8.228 -9.719 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.443 -6.372 -8.883 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.235 -7.843 -7.904 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.986 -7.374 -9.082 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.965 -6.538 -11.290 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.529 -7.549 -11.582 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.140 -8.131 -12.065 1.00 0.00 H new ATOM 959 N GLU A 58 -5.179 -12.393 -9.783 1.00 0.00 N ATOM 960 CA GLU A 58 -5.214 -13.814 -10.112 1.00 0.00 C ATOM 961 C GLU A 58 -5.103 -14.027 -11.618 1.00 0.00 C ATOM 962 O GLU A 58 -5.263 -13.091 -12.401 1.00 0.00 O ATOM 963 CB GLU A 58 -6.505 -14.449 -9.590 1.00 0.00 C ATOM 964 CG GLU A 58 -6.549 -14.579 -8.076 1.00 0.00 C ATOM 965 CD GLU A 58 -7.548 -13.634 -7.437 1.00 0.00 C ATOM 966 OE1 GLU A 58 -7.642 -12.475 -7.892 1.00 0.00 O ATOM 967 OE2 GLU A 58 -8.236 -14.054 -6.483 1.00 0.00 O ATOM 0 H GLU A 58 -5.861 -11.827 -10.287 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.361 -14.293 -9.631 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -7.354 -13.850 -9.920 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.620 -15.437 -10.035 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.804 -15.605 -7.811 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.557 -14.382 -7.669 1.00 0.00 H new TER 974 GLU A 58