USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 334 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -105:sc= -2.44 (180deg=-5.27!) USER MOD Single : A 6 GLN : amide:sc= -4.11! K(o=-4.1!,f=-0.48) USER MOD Single : A 16 THR OG1 : rot -71:sc= -0.388 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -3.56! C(o=-3.6!,f=-13!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.154 14.384 0.559 1.00 0.00 N ATOM 2 CA MET A 1 -2.361 14.938 1.236 1.00 0.00 C ATOM 3 C MET A 1 -3.183 13.808 1.861 1.00 0.00 C ATOM 4 O MET A 1 -3.003 12.648 1.546 1.00 0.00 O ATOM 5 CB MET A 1 -3.156 15.629 0.127 1.00 0.00 C ATOM 6 CG MET A 1 -3.029 17.147 0.278 1.00 0.00 C ATOM 7 SD MET A 1 -1.283 17.595 0.440 1.00 0.00 S ATOM 8 CE MET A 1 -1.213 18.743 -0.957 1.00 0.00 C ATOM 0 H1 MET A 1 -0.312 14.577 1.138 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.264 13.357 0.439 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.043 14.831 -0.373 1.00 0.00 H new ATOM 0 HA MET A 1 -2.103 15.626 2.041 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.785 15.318 -0.849 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.204 15.334 0.178 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.465 17.647 -0.587 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.584 17.484 1.153 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.205 19.148 -1.045 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.474 18.216 -1.875 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.918 19.558 -0.794 1.00 0.00 H new ATOM 20 N ALA A 2 -4.084 14.136 2.746 1.00 0.00 N ATOM 21 CA ALA A 2 -4.916 13.080 3.390 1.00 0.00 C ATOM 22 C ALA A 2 -5.554 12.185 2.324 1.00 0.00 C ATOM 23 O ALA A 2 -5.652 10.985 2.485 1.00 0.00 O ATOM 24 CB ALA A 2 -5.993 13.841 4.165 1.00 0.00 C ATOM 0 H ALA A 2 -4.280 15.089 3.051 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.328 12.431 4.039 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.649 13.131 4.669 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.521 14.487 4.905 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.578 14.448 3.474 1.00 0.00 H new ATOM 30 N GLU A 3 -5.988 12.759 1.235 1.00 0.00 N ATOM 31 CA GLU A 3 -6.619 11.940 0.160 1.00 0.00 C ATOM 32 C GLU A 3 -5.584 10.998 -0.462 1.00 0.00 C ATOM 33 O GLU A 3 -5.893 9.885 -0.840 1.00 0.00 O ATOM 34 CB GLU A 3 -7.110 12.955 -0.873 1.00 0.00 C ATOM 35 CG GLU A 3 -8.166 12.303 -1.767 1.00 0.00 C ATOM 36 CD GLU A 3 -8.128 12.945 -3.154 1.00 0.00 C ATOM 37 OE1 GLU A 3 -7.065 13.399 -3.546 1.00 0.00 O ATOM 38 OE2 GLU A 3 -9.161 12.972 -3.802 1.00 0.00 O ATOM 0 H GLU A 3 -5.933 13.759 1.043 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.430 11.317 0.536 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.531 13.826 -0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.274 13.308 -1.477 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.980 11.232 -1.845 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.156 12.423 -1.326 1.00 0.00 H new ATOM 45 N GLU A 4 -4.360 11.434 -0.570 1.00 0.00 N ATOM 46 CA GLU A 4 -3.309 10.564 -1.167 1.00 0.00 C ATOM 47 C GLU A 4 -3.232 9.237 -0.410 1.00 0.00 C ATOM 48 O GLU A 4 -3.091 8.183 -0.998 1.00 0.00 O ATOM 49 CB GLU A 4 -2.007 11.350 -1.008 1.00 0.00 C ATOM 50 CG GLU A 4 -2.078 12.632 -1.840 1.00 0.00 C ATOM 51 CD GLU A 4 -1.887 12.293 -3.319 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.786 11.118 -3.629 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.844 13.215 -4.117 1.00 0.00 O ATOM 0 H GLU A 4 -4.042 12.356 -0.270 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.514 10.323 -2.210 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.843 11.594 0.042 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.161 10.742 -1.329 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.040 13.122 -1.690 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.309 13.332 -1.514 1.00 0.00 H new ATOM 60 N ARG A 5 -3.323 9.281 0.891 1.00 0.00 N ATOM 61 CA ARG A 5 -3.256 8.022 1.687 1.00 0.00 C ATOM 62 C ARG A 5 -4.246 6.995 1.133 1.00 0.00 C ATOM 63 O ARG A 5 -3.962 5.814 1.070 1.00 0.00 O ATOM 64 CB ARG A 5 -3.641 8.430 3.109 1.00 0.00 C ATOM 65 CG ARG A 5 -2.490 9.211 3.746 1.00 0.00 C ATOM 66 CD ARG A 5 -1.293 8.281 3.954 1.00 0.00 C ATOM 67 NE ARG A 5 -0.107 9.081 3.541 1.00 0.00 N ATOM 68 CZ ARG A 5 0.187 9.207 2.277 1.00 0.00 C ATOM 69 NH1 ARG A 5 0.477 8.149 1.567 1.00 0.00 N ATOM 70 NH2 ARG A 5 0.192 10.387 1.721 1.00 0.00 N ATOM 0 H ARG A 5 -3.441 10.134 1.437 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.269 7.562 1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.543 9.041 3.091 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.867 7.545 3.704 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.207 10.047 3.107 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.807 9.632 4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.214 7.966 4.995 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.387 7.376 3.354 1.00 0.00 H new ATOM 0 HE ARG A 5 0.476 9.531 4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.473 7.226 2.002 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.707 8.246 0.578 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.034 11.213 2.275 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.422 10.484 0.732 1.00 0.00 H new ATOM 84 N GLN A 6 -5.401 7.437 0.728 1.00 0.00 N ATOM 85 CA GLN A 6 -6.411 6.494 0.176 1.00 0.00 C ATOM 86 C GLN A 6 -5.976 6.020 -1.210 1.00 0.00 C ATOM 87 O GLN A 6 -5.745 4.850 -1.439 1.00 0.00 O ATOM 88 CB GLN A 6 -7.713 7.293 0.071 1.00 0.00 C ATOM 89 CG GLN A 6 -7.870 8.197 1.293 1.00 0.00 C ATOM 90 CD GLN A 6 -7.765 7.358 2.568 1.00 0.00 C ATOM 91 OE1 GLN A 6 -8.731 6.759 2.998 1.00 0.00 O ATOM 92 NE2 GLN A 6 -6.624 7.287 3.196 1.00 0.00 N ATOM 0 H GLN A 6 -5.691 8.415 0.755 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.529 5.613 0.806 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.708 7.894 -0.838 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.562 6.613 -0.000 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.100 8.968 1.289 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.833 8.707 1.259 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.812 7.789 2.837 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.544 6.729 4.046 1.00 0.00 H new ATOM 101 N ASP A 7 -5.869 6.927 -2.138 1.00 0.00 N ATOM 102 CA ASP A 7 -5.455 6.542 -3.515 1.00 0.00 C ATOM 103 C ASP A 7 -4.051 5.932 -3.500 1.00 0.00 C ATOM 104 O ASP A 7 -3.797 4.921 -4.125 1.00 0.00 O ATOM 105 CB ASP A 7 -5.465 7.847 -4.313 1.00 0.00 C ATOM 106 CG ASP A 7 -4.773 7.627 -5.660 1.00 0.00 C ATOM 107 OD1 ASP A 7 -5.201 6.745 -6.386 1.00 0.00 O ATOM 108 OD2 ASP A 7 -3.828 8.346 -5.942 1.00 0.00 O ATOM 0 H ASP A 7 -6.051 7.921 -2.002 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.119 5.794 -3.948 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.490 8.182 -4.469 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.955 8.631 -3.754 1.00 0.00 H new ATOM 113 N ALA A 8 -3.137 6.538 -2.795 1.00 0.00 N ATOM 114 CA ALA A 8 -1.751 5.988 -2.747 1.00 0.00 C ATOM 115 C ALA A 8 -1.779 4.518 -2.326 1.00 0.00 C ATOM 116 O ALA A 8 -1.374 3.643 -3.067 1.00 0.00 O ATOM 117 CB ALA A 8 -1.023 6.833 -1.700 1.00 0.00 C ATOM 0 H ALA A 8 -3.288 7.388 -2.251 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.257 6.030 -3.718 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.007 6.489 -1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.029 7.879 -2.008 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.527 6.735 -0.739 1.00 0.00 H new ATOM 123 N LEU A 9 -2.260 4.232 -1.147 1.00 0.00 N ATOM 124 CA LEU A 9 -2.310 2.813 -0.703 1.00 0.00 C ATOM 125 C LEU A 9 -3.038 1.980 -1.757 1.00 0.00 C ATOM 126 O LEU A 9 -2.667 0.861 -2.039 1.00 0.00 O ATOM 127 CB LEU A 9 -3.072 2.828 0.628 1.00 0.00 C ATOM 128 CG LEU A 9 -4.576 2.677 0.381 1.00 0.00 C ATOM 129 CD1 LEU A 9 -4.913 1.203 0.157 1.00 0.00 C ATOM 130 CD2 LEU A 9 -5.343 3.189 1.600 1.00 0.00 C ATOM 0 H LEU A 9 -2.617 4.914 -0.478 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.321 2.373 -0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.718 2.018 1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.875 3.760 1.157 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.858 3.253 -0.500 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.984 1.097 -0.019 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.365 0.832 -0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.631 0.627 1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.414 3.083 1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.058 2.610 2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.105 4.240 1.765 1.00 0.00 H new ATOM 142 N ARG A 10 -4.066 2.513 -2.361 1.00 0.00 N ATOM 143 CA ARG A 10 -4.772 1.729 -3.398 1.00 0.00 C ATOM 144 C ARG A 10 -3.778 1.330 -4.480 1.00 0.00 C ATOM 145 O ARG A 10 -3.702 0.180 -4.864 1.00 0.00 O ATOM 146 CB ARG A 10 -5.850 2.655 -3.933 1.00 0.00 C ATOM 147 CG ARG A 10 -7.044 2.584 -2.989 1.00 0.00 C ATOM 148 CD ARG A 10 -7.663 1.183 -3.063 1.00 0.00 C ATOM 149 NE ARG A 10 -8.334 1.132 -4.392 1.00 0.00 N ATOM 150 CZ ARG A 10 -8.598 -0.021 -4.946 1.00 0.00 C ATOM 151 NH1 ARG A 10 -7.632 -0.736 -5.455 1.00 0.00 N ATOM 152 NH2 ARG A 10 -9.827 -0.456 -4.989 1.00 0.00 N ATOM 0 H ARG A 10 -4.439 3.445 -2.180 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.213 0.808 -3.018 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.476 3.677 -3.998 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.142 2.357 -4.940 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.729 2.802 -1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.784 3.336 -3.262 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.901 0.409 -2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.375 1.022 -2.254 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.587 1.997 -4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.672 -0.394 -5.420 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.837 -1.636 -5.888 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.580 0.104 -4.590 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.035 -1.356 -5.421 1.00 0.00 H new ATOM 166 N GLU A 11 -2.975 2.252 -4.944 1.00 0.00 N ATOM 167 CA GLU A 11 -1.959 1.868 -5.956 1.00 0.00 C ATOM 168 C GLU A 11 -1.283 0.613 -5.425 1.00 0.00 C ATOM 169 O GLU A 11 -1.031 -0.344 -6.133 1.00 0.00 O ATOM 170 CB GLU A 11 -0.977 3.037 -6.014 1.00 0.00 C ATOM 171 CG GLU A 11 -0.201 2.990 -7.331 1.00 0.00 C ATOM 172 CD GLU A 11 1.043 2.115 -7.160 1.00 0.00 C ATOM 173 OE1 GLU A 11 0.890 0.906 -7.106 1.00 0.00 O ATOM 174 OE2 GLU A 11 2.127 2.670 -7.086 1.00 0.00 O ATOM 0 H GLU A 11 -2.980 3.235 -4.670 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.362 1.669 -6.949 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.515 3.981 -5.931 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.287 2.988 -5.172 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.833 2.590 -8.124 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.088 3.997 -7.631 1.00 0.00 H new ATOM 181 N PHE A 12 -1.042 0.608 -4.144 1.00 0.00 N ATOM 182 CA PHE A 12 -0.444 -0.575 -3.496 1.00 0.00 C ATOM 183 C PHE A 12 -1.450 -1.714 -3.588 1.00 0.00 C ATOM 184 O PHE A 12 -1.161 -2.783 -4.085 1.00 0.00 O ATOM 185 CB PHE A 12 -0.225 -0.143 -2.059 1.00 0.00 C ATOM 186 CG PHE A 12 0.675 -1.117 -1.350 1.00 0.00 C ATOM 187 CD1 PHE A 12 1.737 -1.724 -2.029 1.00 0.00 C ATOM 188 CD2 PHE A 12 0.444 -1.412 -0.005 1.00 0.00 C ATOM 189 CE1 PHE A 12 2.565 -2.630 -1.360 1.00 0.00 C ATOM 190 CE2 PHE A 12 1.270 -2.313 0.665 1.00 0.00 C ATOM 191 CZ PHE A 12 2.333 -2.924 -0.012 1.00 0.00 C ATOM 0 H PHE A 12 -1.239 1.387 -3.516 1.00 0.00 H new ATOM 0 HA PHE A 12 0.487 -0.917 -3.948 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.216 0.853 -2.035 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.182 -0.080 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.917 -1.493 -3.069 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.376 -0.941 0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.383 -3.103 -1.883 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.090 -2.540 1.706 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.974 -3.622 0.506 1.00 0.00 H new ATOM 201 N VAL A 13 -2.657 -1.475 -3.155 1.00 0.00 N ATOM 202 CA VAL A 13 -3.685 -2.531 -3.278 1.00 0.00 C ATOM 203 C VAL A 13 -3.676 -3.004 -4.725 1.00 0.00 C ATOM 204 O VAL A 13 -4.035 -4.116 -5.041 1.00 0.00 O ATOM 205 CB VAL A 13 -5.004 -1.856 -2.922 1.00 0.00 C ATOM 206 CG1 VAL A 13 -6.162 -2.825 -3.168 1.00 0.00 C ATOM 207 CG2 VAL A 13 -4.964 -1.471 -1.445 1.00 0.00 C ATOM 0 H VAL A 13 -2.968 -0.603 -2.727 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.517 -3.393 -2.632 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.149 -0.969 -3.539 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.104 -2.339 -2.912 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.177 -3.115 -4.219 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.032 -3.712 -2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.900 -0.986 -1.170 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.828 -2.367 -0.839 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.135 -0.785 -1.270 1.00 0.00 H new ATOM 217 N ALA A 14 -3.228 -2.155 -5.606 1.00 0.00 N ATOM 218 CA ALA A 14 -3.147 -2.539 -7.029 1.00 0.00 C ATOM 219 C ALA A 14 -1.974 -3.496 -7.213 1.00 0.00 C ATOM 220 O ALA A 14 -1.990 -4.359 -8.068 1.00 0.00 O ATOM 221 CB ALA A 14 -2.896 -1.234 -7.782 1.00 0.00 C ATOM 0 H ALA A 14 -2.914 -1.208 -5.394 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.047 -3.038 -7.388 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.824 -1.438 -8.850 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.720 -0.544 -7.600 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.965 -0.787 -7.434 1.00 0.00 H new ATOM 227 N VAL A 15 -0.951 -3.351 -6.410 1.00 0.00 N ATOM 228 CA VAL A 15 0.218 -4.255 -6.540 1.00 0.00 C ATOM 229 C VAL A 15 0.157 -5.370 -5.505 1.00 0.00 C ATOM 230 O VAL A 15 0.413 -6.523 -5.788 1.00 0.00 O ATOM 231 CB VAL A 15 1.437 -3.382 -6.278 1.00 0.00 C ATOM 232 CG1 VAL A 15 1.412 -2.859 -4.845 1.00 0.00 C ATOM 233 CG2 VAL A 15 2.694 -4.219 -6.475 1.00 0.00 C ATOM 0 H VAL A 15 -0.880 -2.647 -5.675 1.00 0.00 H new ATOM 0 HA VAL A 15 0.246 -4.726 -7.522 1.00 0.00 H new ATOM 0 HB VAL A 15 1.428 -2.538 -6.968 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.289 -2.236 -4.670 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.510 -2.268 -4.689 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.419 -3.699 -4.151 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.574 -3.603 -6.290 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.685 -5.058 -5.779 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.724 -4.596 -7.497 1.00 0.00 H new ATOM 243 N THR A 16 -0.177 -5.017 -4.308 1.00 0.00 N ATOM 244 CA THR A 16 -0.263 -6.015 -3.219 1.00 0.00 C ATOM 245 C THR A 16 -1.700 -6.522 -3.130 1.00 0.00 C ATOM 246 O THR A 16 -2.003 -7.466 -2.430 1.00 0.00 O ATOM 247 CB THR A 16 0.177 -5.224 -1.988 1.00 0.00 C ATOM 248 OG1 THR A 16 1.396 -5.756 -1.494 1.00 0.00 O ATOM 249 CG2 THR A 16 -0.874 -5.280 -0.901 1.00 0.00 C ATOM 0 H THR A 16 -0.399 -4.061 -4.030 1.00 0.00 H new ATOM 0 HA THR A 16 0.353 -6.905 -3.351 1.00 0.00 H new ATOM 0 HB THR A 16 0.315 -4.183 -2.280 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.229 -6.631 -1.086 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.535 -4.709 -0.037 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.806 -4.855 -1.274 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.040 -6.317 -0.608 1.00 0.00 H new ATOM 257 N GLY A 17 -2.590 -5.900 -3.852 1.00 0.00 N ATOM 258 CA GLY A 17 -4.007 -6.348 -3.826 1.00 0.00 C ATOM 259 C GLY A 17 -4.408 -6.584 -2.385 1.00 0.00 C ATOM 260 O GLY A 17 -5.325 -7.327 -2.097 1.00 0.00 O ATOM 0 H GLY A 17 -2.396 -5.102 -4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.651 -5.595 -4.280 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.126 -7.262 -4.407 1.00 0.00 H new ATOM 264 N ALA A 18 -3.728 -5.960 -1.466 1.00 0.00 N ATOM 265 CA ALA A 18 -4.095 -6.173 -0.040 1.00 0.00 C ATOM 266 C ALA A 18 -5.505 -5.660 0.213 1.00 0.00 C ATOM 267 O ALA A 18 -6.296 -5.491 -0.695 1.00 0.00 O ATOM 268 CB ALA A 18 -3.102 -5.363 0.788 1.00 0.00 C ATOM 0 H ALA A 18 -2.949 -5.324 -1.635 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.065 -7.231 0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.327 -5.485 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.090 -5.716 0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.178 -4.309 0.519 1.00 0.00 H new ATOM 274 N GLU A 19 -5.811 -5.385 1.442 1.00 0.00 N ATOM 275 CA GLU A 19 -7.139 -4.855 1.781 1.00 0.00 C ATOM 276 C GLU A 19 -6.980 -3.385 2.136 1.00 0.00 C ATOM 277 O GLU A 19 -5.975 -2.992 2.693 1.00 0.00 O ATOM 278 CB GLU A 19 -7.591 -5.669 2.998 1.00 0.00 C ATOM 279 CG GLU A 19 -8.237 -4.754 4.035 1.00 0.00 C ATOM 280 CD GLU A 19 -8.595 -5.564 5.282 1.00 0.00 C ATOM 281 OE1 GLU A 19 -7.831 -6.450 5.628 1.00 0.00 O ATOM 282 OE2 GLU A 19 -9.628 -5.286 5.869 1.00 0.00 O ATOM 0 H GLU A 19 -5.182 -5.509 2.236 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.864 -4.931 0.971 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.300 -6.437 2.688 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.737 -6.183 3.438 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.554 -3.946 4.298 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.133 -4.292 3.620 1.00 0.00 H new ATOM 289 N GLU A 20 -7.944 -2.567 1.831 1.00 0.00 N ATOM 290 CA GLU A 20 -7.806 -1.127 2.178 1.00 0.00 C ATOM 291 C GLU A 20 -6.970 -1.007 3.447 1.00 0.00 C ATOM 292 O GLU A 20 -6.054 -0.217 3.538 1.00 0.00 O ATOM 293 CB GLU A 20 -9.228 -0.632 2.447 1.00 0.00 C ATOM 294 CG GLU A 20 -10.149 -1.817 2.728 1.00 0.00 C ATOM 295 CD GLU A 20 -11.340 -1.355 3.568 1.00 0.00 C ATOM 296 OE1 GLU A 20 -11.114 -0.876 4.667 1.00 0.00 O ATOM 297 OE2 GLU A 20 -12.459 -1.488 3.099 1.00 0.00 O ATOM 0 H GLU A 20 -8.812 -2.827 1.362 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.323 -0.551 1.389 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.230 0.050 3.297 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.595 -0.071 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.499 -2.249 1.790 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.602 -2.599 3.254 1.00 0.00 H new ATOM 304 N ASP A 21 -7.299 -1.797 4.425 1.00 0.00 N ATOM 305 CA ASP A 21 -6.558 -1.757 5.710 1.00 0.00 C ATOM 306 C ASP A 21 -5.305 -2.644 5.702 1.00 0.00 C ATOM 307 O ASP A 21 -4.292 -2.276 6.263 1.00 0.00 O ATOM 308 CB ASP A 21 -7.555 -2.246 6.760 1.00 0.00 C ATOM 309 CG ASP A 21 -8.880 -1.500 6.593 1.00 0.00 C ATOM 310 OD1 ASP A 21 -8.838 -0.311 6.323 1.00 0.00 O ATOM 311 OD2 ASP A 21 -9.915 -2.130 6.740 1.00 0.00 O ATOM 0 H ASP A 21 -8.059 -2.477 4.388 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.193 -0.750 5.911 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.714 -3.319 6.654 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.156 -2.080 7.761 1.00 0.00 H new ATOM 316 N ARG A 22 -5.333 -3.801 5.091 1.00 0.00 N ATOM 317 CA ARG A 22 -4.122 -4.639 5.095 1.00 0.00 C ATOM 318 C ARG A 22 -3.006 -3.900 4.372 1.00 0.00 C ATOM 319 O ARG A 22 -1.884 -3.818 4.841 1.00 0.00 O ATOM 320 CB ARG A 22 -4.554 -5.885 4.347 1.00 0.00 C ATOM 321 CG ARG A 22 -4.195 -7.110 5.169 1.00 0.00 C ATOM 322 CD ARG A 22 -2.714 -7.446 4.978 1.00 0.00 C ATOM 323 NE ARG A 22 -2.586 -8.868 5.398 1.00 0.00 N ATOM 324 CZ ARG A 22 -2.919 -9.824 4.573 1.00 0.00 C ATOM 325 NH1 ARG A 22 -2.186 -10.061 3.520 1.00 0.00 N ATOM 326 NH2 ARG A 22 -3.984 -10.542 4.803 1.00 0.00 N ATOM 0 H ARG A 22 -6.137 -4.189 4.598 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.740 -4.877 6.088 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.628 -5.858 4.162 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.064 -5.928 3.374 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.403 -6.926 6.223 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.811 -7.956 4.866 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.409 -7.312 3.940 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.081 -6.797 5.583 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.238 -9.096 6.330 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.353 -9.500 3.341 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.446 -10.808 2.875 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.556 -10.356 5.627 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.244 -11.289 4.159 1.00 0.00 H new ATOM 340 N ALA A 23 -3.312 -3.324 3.249 1.00 0.00 N ATOM 341 CA ALA A 23 -2.276 -2.555 2.528 1.00 0.00 C ATOM 342 C ALA A 23 -1.901 -1.356 3.386 1.00 0.00 C ATOM 343 O ALA A 23 -0.771 -1.212 3.799 1.00 0.00 O ATOM 344 CB ALA A 23 -2.930 -2.109 1.225 1.00 0.00 C ATOM 0 H ALA A 23 -4.229 -3.353 2.803 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.371 -3.129 2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.216 -1.531 0.638 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.242 -2.985 0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.800 -1.491 1.447 1.00 0.00 H new ATOM 350 N ARG A 24 -2.846 -0.509 3.693 1.00 0.00 N ATOM 351 CA ARG A 24 -2.520 0.657 4.552 1.00 0.00 C ATOM 352 C ARG A 24 -1.751 0.175 5.780 1.00 0.00 C ATOM 353 O ARG A 24 -1.044 0.930 6.417 1.00 0.00 O ATOM 354 CB ARG A 24 -3.865 1.251 4.962 1.00 0.00 C ATOM 355 CG ARG A 24 -3.873 2.752 4.666 1.00 0.00 C ATOM 356 CD ARG A 24 -5.281 3.307 4.885 1.00 0.00 C ATOM 357 NE ARG A 24 -5.694 2.789 6.218 1.00 0.00 N ATOM 358 CZ ARG A 24 -5.902 3.618 7.205 1.00 0.00 C ATOM 359 NH1 ARG A 24 -6.474 4.770 6.981 1.00 0.00 N ATOM 360 NH2 ARG A 24 -5.535 3.295 8.416 1.00 0.00 N ATOM 0 H ARG A 24 -3.817 -0.575 3.389 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.902 1.394 4.040 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.672 0.759 4.420 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.042 1.078 6.024 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.163 3.265 5.315 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.555 2.933 3.639 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.283 4.397 4.867 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.963 2.974 4.103 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.815 1.786 6.360 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.759 5.023 6.035 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.636 5.417 7.752 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.086 2.396 8.590 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.697 3.942 9.188 1.00 0.00 H new ATOM 374 N PHE A 25 -1.872 -1.088 6.105 1.00 0.00 N ATOM 375 CA PHE A 25 -1.144 -1.621 7.281 1.00 0.00 C ATOM 376 C PHE A 25 0.345 -1.580 7.001 1.00 0.00 C ATOM 377 O PHE A 25 1.093 -0.868 7.647 1.00 0.00 O ATOM 378 CB PHE A 25 -1.625 -3.063 7.437 1.00 0.00 C ATOM 379 CG PHE A 25 -2.251 -3.241 8.799 1.00 0.00 C ATOM 380 CD1 PHE A 25 -3.471 -2.622 9.096 1.00 0.00 C ATOM 381 CD2 PHE A 25 -1.610 -4.025 9.767 1.00 0.00 C ATOM 382 CE1 PHE A 25 -4.051 -2.788 10.360 1.00 0.00 C ATOM 383 CE2 PHE A 25 -2.190 -4.191 11.029 1.00 0.00 C ATOM 384 CZ PHE A 25 -3.411 -3.572 11.326 1.00 0.00 C ATOM 0 H PHE A 25 -2.444 -1.767 5.603 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.327 -1.044 8.188 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.349 -3.302 6.658 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.789 -3.752 7.317 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.965 -2.016 8.350 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.668 -4.501 9.539 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.992 -2.311 10.589 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.696 -4.797 11.775 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.858 -3.700 12.301 1.00 0.00 H new ATOM 394 N PHE A 26 0.789 -2.314 6.024 1.00 0.00 N ATOM 395 CA PHE A 26 2.230 -2.272 5.726 1.00 0.00 C ATOM 396 C PHE A 26 2.500 -1.209 4.661 1.00 0.00 C ATOM 397 O PHE A 26 3.622 -0.782 4.466 1.00 0.00 O ATOM 398 CB PHE A 26 2.642 -3.683 5.292 1.00 0.00 C ATOM 399 CG PHE A 26 1.712 -4.255 4.252 1.00 0.00 C ATOM 400 CD1 PHE A 26 0.513 -4.878 4.629 1.00 0.00 C ATOM 401 CD2 PHE A 26 2.078 -4.203 2.909 1.00 0.00 C ATOM 402 CE1 PHE A 26 -0.315 -5.444 3.650 1.00 0.00 C ATOM 403 CE2 PHE A 26 1.249 -4.762 1.938 1.00 0.00 C ATOM 404 CZ PHE A 26 0.057 -5.382 2.302 1.00 0.00 C ATOM 0 H PHE A 26 0.226 -2.927 5.434 1.00 0.00 H new ATOM 0 HA PHE A 26 2.826 -1.989 6.594 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.657 -3.657 4.894 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.658 -4.339 6.163 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.229 -4.921 5.670 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.005 -3.729 2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.238 -5.927 3.935 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.533 -4.714 0.897 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.580 -5.815 1.545 1.00 0.00 H new ATOM 414 N LEU A 27 1.468 -0.725 4.018 1.00 0.00 N ATOM 415 CA LEU A 27 1.665 0.364 3.022 1.00 0.00 C ATOM 416 C LEU A 27 2.285 1.537 3.769 1.00 0.00 C ATOM 417 O LEU A 27 3.340 2.025 3.430 1.00 0.00 O ATOM 418 CB LEU A 27 0.253 0.735 2.534 1.00 0.00 C ATOM 419 CG LEU A 27 0.273 1.515 1.218 1.00 0.00 C ATOM 420 CD1 LEU A 27 -0.092 2.967 1.496 1.00 0.00 C ATOM 421 CD2 LEU A 27 1.649 1.446 0.557 1.00 0.00 C ATOM 0 H LEU A 27 0.504 -1.036 4.140 1.00 0.00 H new ATOM 0 HA LEU A 27 2.304 0.086 2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.334 -0.175 2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.247 1.331 3.298 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.451 1.069 0.536 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.080 3.530 0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.088 3.014 1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.631 3.398 2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.633 2.009 -0.376 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.396 1.873 1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.901 0.406 0.349 1.00 0.00 H new ATOM 433 N GLU A 28 1.621 1.967 4.807 1.00 0.00 N ATOM 434 CA GLU A 28 2.127 3.098 5.623 1.00 0.00 C ATOM 435 C GLU A 28 3.326 2.678 6.462 1.00 0.00 C ATOM 436 O GLU A 28 4.333 3.355 6.511 1.00 0.00 O ATOM 437 CB GLU A 28 0.957 3.480 6.516 1.00 0.00 C ATOM 438 CG GLU A 28 0.856 2.513 7.686 1.00 0.00 C ATOM 439 CD GLU A 28 -0.322 2.907 8.578 1.00 0.00 C ATOM 440 OE1 GLU A 28 -1.164 3.659 8.116 1.00 0.00 O ATOM 441 OE2 GLU A 28 -0.361 2.451 9.710 1.00 0.00 O ATOM 0 H GLU A 28 0.736 1.574 5.126 1.00 0.00 H new ATOM 0 HA GLU A 28 2.467 3.927 5.003 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.088 4.497 6.885 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.031 3.466 5.941 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.723 1.495 7.319 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.781 2.526 8.262 1.00 0.00 H new ATOM 448 N SER A 29 3.226 1.567 7.117 1.00 0.00 N ATOM 449 CA SER A 29 4.360 1.096 7.952 1.00 0.00 C ATOM 450 C SER A 29 5.662 1.304 7.189 1.00 0.00 C ATOM 451 O SER A 29 6.706 1.553 7.759 1.00 0.00 O ATOM 452 CB SER A 29 4.091 -0.379 8.152 1.00 0.00 C ATOM 453 OG SER A 29 4.684 -0.811 9.369 1.00 0.00 O ATOM 0 H SER A 29 2.407 0.959 7.113 1.00 0.00 H new ATOM 0 HA SER A 29 4.448 1.627 8.900 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.017 -0.563 8.174 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.496 -0.949 7.316 1.00 0.00 H new ATOM 0 HG SER A 29 4.507 -1.766 9.498 1.00 0.00 H new ATOM 459 N ALA A 30 5.596 1.198 5.896 1.00 0.00 N ATOM 460 CA ALA A 30 6.807 1.377 5.060 1.00 0.00 C ATOM 461 C ALA A 30 6.795 2.745 4.362 1.00 0.00 C ATOM 462 O ALA A 30 7.649 3.045 3.551 1.00 0.00 O ATOM 463 CB ALA A 30 6.726 0.255 4.033 1.00 0.00 C ATOM 0 H ALA A 30 4.743 0.992 5.377 1.00 0.00 H new ATOM 0 HA ALA A 30 7.723 1.342 5.649 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.587 0.309 3.367 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.723 -0.707 4.545 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.810 0.360 3.451 1.00 0.00 H new ATOM 469 N GLY A 31 5.831 3.571 4.663 1.00 0.00 N ATOM 470 CA GLY A 31 5.754 4.908 4.018 1.00 0.00 C ATOM 471 C GLY A 31 4.838 4.823 2.798 1.00 0.00 C ATOM 472 O GLY A 31 5.111 5.387 1.756 1.00 0.00 O ATOM 0 H GLY A 31 5.088 3.373 5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.372 5.645 4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.749 5.239 3.719 1.00 0.00 H new ATOM 476 N TRP A 32 3.761 4.097 2.927 1.00 0.00 N ATOM 477 CA TRP A 32 2.813 3.915 1.815 1.00 0.00 C ATOM 478 C TRP A 32 3.566 3.855 0.497 1.00 0.00 C ATOM 479 O TRP A 32 3.072 4.242 -0.544 1.00 0.00 O ATOM 480 CB TRP A 32 1.861 5.095 1.861 1.00 0.00 C ATOM 481 CG TRP A 32 1.487 5.427 3.271 1.00 0.00 C ATOM 482 CD1 TRP A 32 2.338 5.833 4.243 1.00 0.00 C ATOM 483 CD2 TRP A 32 0.161 5.404 3.873 1.00 0.00 C ATOM 484 NE1 TRP A 32 1.618 6.028 5.410 1.00 0.00 N ATOM 485 CE2 TRP A 32 0.272 5.788 5.227 1.00 0.00 C ATOM 486 CE3 TRP A 32 -1.116 5.081 3.377 1.00 0.00 C ATOM 487 CZ2 TRP A 32 -0.844 5.853 6.063 1.00 0.00 C ATOM 488 CZ3 TRP A 32 -2.241 5.147 4.214 1.00 0.00 C ATOM 489 CH2 TRP A 32 -2.105 5.532 5.555 1.00 0.00 C ATOM 0 H TRP A 32 3.501 3.613 3.786 1.00 0.00 H new ATOM 0 HA TRP A 32 2.258 2.981 1.904 1.00 0.00 H new ATOM 0 HB2 TRP A 32 2.327 5.961 1.391 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.963 4.865 1.287 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.402 5.980 4.127 1.00 0.00 H new ATOM 0 HE1 TRP A 32 2.033 6.314 6.297 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -1.231 4.781 2.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.733 6.149 7.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.217 4.900 3.823 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.974 5.580 6.195 1.00 0.00 H new ATOM 500 N ASP A 33 4.762 3.354 0.543 1.00 0.00 N ATOM 501 CA ASP A 33 5.574 3.240 -0.700 1.00 0.00 C ATOM 502 C ASP A 33 5.319 1.880 -1.357 1.00 0.00 C ATOM 503 O ASP A 33 4.835 0.961 -0.729 1.00 0.00 O ATOM 504 CB ASP A 33 7.027 3.357 -0.242 1.00 0.00 C ATOM 505 CG ASP A 33 7.855 4.033 -1.337 1.00 0.00 C ATOM 506 OD1 ASP A 33 8.006 3.438 -2.391 1.00 0.00 O ATOM 507 OD2 ASP A 33 8.325 5.134 -1.102 1.00 0.00 O ATOM 0 H ASP A 33 5.218 3.016 1.390 1.00 0.00 H new ATOM 0 HA ASP A 33 5.325 4.005 -1.435 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.083 3.935 0.680 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.431 2.369 -0.024 1.00 0.00 H new ATOM 512 N LEU A 34 5.627 1.746 -2.616 1.00 0.00 N ATOM 513 CA LEU A 34 5.387 0.445 -3.303 1.00 0.00 C ATOM 514 C LEU A 34 6.637 -0.438 -3.226 1.00 0.00 C ATOM 515 O LEU A 34 6.560 -1.619 -2.952 1.00 0.00 O ATOM 516 CB LEU A 34 5.082 0.819 -4.755 1.00 0.00 C ATOM 517 CG LEU A 34 3.667 1.405 -4.871 1.00 0.00 C ATOM 518 CD1 LEU A 34 2.667 0.281 -5.145 1.00 0.00 C ATOM 519 CD2 LEU A 34 3.280 2.116 -3.569 1.00 0.00 C ATOM 0 H LEU A 34 6.033 2.478 -3.199 1.00 0.00 H new ATOM 0 HA LEU A 34 4.575 -0.120 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.813 1.544 -5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.171 -0.062 -5.391 1.00 0.00 H new ATOM 0 HG LEU A 34 3.651 2.123 -5.691 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.664 0.699 -5.227 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.929 -0.220 -6.077 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.695 -0.438 -4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.275 2.527 -3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.304 1.404 -2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.985 2.923 -3.372 1.00 0.00 H new ATOM 531 N GLN A 35 7.786 0.126 -3.473 1.00 0.00 N ATOM 532 CA GLN A 35 9.047 -0.674 -3.428 1.00 0.00 C ATOM 533 C GLN A 35 9.174 -1.440 -2.108 1.00 0.00 C ATOM 534 O GLN A 35 9.104 -2.653 -2.068 1.00 0.00 O ATOM 535 CB GLN A 35 10.176 0.353 -3.544 1.00 0.00 C ATOM 536 CG GLN A 35 9.825 1.624 -2.762 1.00 0.00 C ATOM 537 CD GLN A 35 10.919 1.906 -1.729 1.00 0.00 C ATOM 538 OE1 GLN A 35 10.677 1.849 -0.540 1.00 0.00 O ATOM 539 NE2 GLN A 35 12.121 2.210 -2.136 1.00 0.00 N ATOM 0 H GLN A 35 7.909 1.112 -3.706 1.00 0.00 H new ATOM 0 HA GLN A 35 9.072 -1.418 -4.224 1.00 0.00 H new ATOM 0 HB2 GLN A 35 11.104 -0.072 -3.161 1.00 0.00 H new ATOM 0 HB3 GLN A 35 10.346 0.599 -4.592 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.728 2.468 -3.444 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.863 1.504 -2.265 1.00 0.00 H new ATOM 0 HE21 GLN A 35 12.325 2.258 -3.134 1.00 0.00 H new ATOM 0 HE22 GLN A 35 12.857 2.400 -1.456 1.00 0.00 H new ATOM 548 N ILE A 36 9.378 -0.735 -1.034 1.00 0.00 N ATOM 549 CA ILE A 36 9.535 -1.401 0.291 1.00 0.00 C ATOM 550 C ILE A 36 8.280 -2.180 0.658 1.00 0.00 C ATOM 551 O ILE A 36 8.314 -3.373 0.885 1.00 0.00 O ATOM 552 CB ILE A 36 9.745 -0.256 1.282 1.00 0.00 C ATOM 553 CG1 ILE A 36 9.622 -0.790 2.709 1.00 0.00 C ATOM 554 CG2 ILE A 36 8.698 0.839 1.057 1.00 0.00 C ATOM 555 CD1 ILE A 36 9.901 0.338 3.704 1.00 0.00 C ATOM 0 H ILE A 36 9.444 0.283 -1.014 1.00 0.00 H new ATOM 0 HA ILE A 36 10.360 -2.113 0.290 1.00 0.00 H new ATOM 0 HB ILE A 36 10.738 0.166 1.130 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.623 -1.194 2.872 1.00 0.00 H new ATOM 0 HG13 ILE A 36 10.326 -1.608 2.864 1.00 0.00 H new ATOM 0 HG21 ILE A 36 8.859 1.648 1.769 1.00 0.00 H new ATOM 0 HG22 ILE A 36 8.788 1.226 0.042 1.00 0.00 H new ATOM 0 HG23 ILE A 36 7.700 0.423 1.199 1.00 0.00 H new ATOM 0 HD11 ILE A 36 9.813 -0.044 4.721 1.00 0.00 H new ATOM 0 HD12 ILE A 36 10.909 0.721 3.546 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.180 1.142 3.555 1.00 0.00 H new ATOM 567 N ALA A 37 7.176 -1.508 0.721 1.00 0.00 N ATOM 568 CA ALA A 37 5.903 -2.199 1.079 1.00 0.00 C ATOM 569 C ALA A 37 5.809 -3.504 0.294 1.00 0.00 C ATOM 570 O ALA A 37 5.414 -4.538 0.810 1.00 0.00 O ATOM 571 CB ALA A 37 4.792 -1.232 0.670 1.00 0.00 C ATOM 0 H ALA A 37 7.092 -0.508 0.541 1.00 0.00 H new ATOM 0 HA ALA A 37 5.836 -2.448 2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.822 -1.672 0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.906 -0.295 1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.854 -1.038 -0.401 1.00 0.00 H new ATOM 577 N LEU A 38 6.195 -3.466 -0.949 1.00 0.00 N ATOM 578 CA LEU A 38 6.157 -4.701 -1.770 1.00 0.00 C ATOM 579 C LEU A 38 7.126 -5.718 -1.173 1.00 0.00 C ATOM 580 O LEU A 38 6.801 -6.876 -1.004 1.00 0.00 O ATOM 581 CB LEU A 38 6.608 -4.273 -3.167 1.00 0.00 C ATOM 582 CG LEU A 38 5.419 -3.690 -3.931 1.00 0.00 C ATOM 583 CD1 LEU A 38 5.908 -3.065 -5.239 1.00 0.00 C ATOM 584 CD2 LEU A 38 4.419 -4.806 -4.242 1.00 0.00 C ATOM 0 H LEU A 38 6.535 -2.633 -1.430 1.00 0.00 H new ATOM 0 HA LEU A 38 5.170 -5.162 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.404 -3.532 -3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.017 -5.127 -3.706 1.00 0.00 H new ATOM 0 HG LEU A 38 4.936 -2.925 -3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.060 -2.650 -5.783 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.622 -2.271 -5.018 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.391 -3.828 -5.849 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.570 -4.393 -4.787 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.904 -5.570 -4.850 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.070 -5.252 -3.311 1.00 0.00 H new ATOM 596 N ALA A 39 8.309 -5.288 -0.832 1.00 0.00 N ATOM 597 CA ALA A 39 9.284 -6.229 -0.222 1.00 0.00 C ATOM 598 C ALA A 39 8.571 -7.046 0.852 1.00 0.00 C ATOM 599 O ALA A 39 8.773 -8.234 0.981 1.00 0.00 O ATOM 600 CB ALA A 39 10.365 -5.343 0.397 1.00 0.00 C ATOM 0 H ALA A 39 8.640 -4.330 -0.949 1.00 0.00 H new ATOM 0 HA ALA A 39 9.713 -6.927 -0.941 1.00 0.00 H new ATOM 0 HB1 ALA A 39 11.123 -5.969 0.868 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.828 -4.736 -0.381 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.916 -4.691 1.146 1.00 0.00 H new ATOM 606 N SER A 40 7.723 -6.412 1.618 1.00 0.00 N ATOM 607 CA SER A 40 6.981 -7.149 2.672 1.00 0.00 C ATOM 608 C SER A 40 6.085 -8.200 2.025 1.00 0.00 C ATOM 609 O SER A 40 6.330 -9.386 2.122 1.00 0.00 O ATOM 610 CB SER A 40 6.144 -6.090 3.390 1.00 0.00 C ATOM 611 OG SER A 40 6.892 -5.560 4.477 1.00 0.00 O ATOM 0 H SER A 40 7.515 -5.415 1.556 1.00 0.00 H new ATOM 0 HA SER A 40 7.643 -7.670 3.364 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.872 -5.293 2.698 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.214 -6.528 3.752 1.00 0.00 H new ATOM 0 HG SER A 40 6.360 -4.879 4.939 1.00 0.00 H new ATOM 617 N PHE A 41 5.055 -7.772 1.352 1.00 0.00 N ATOM 618 CA PHE A 41 4.154 -8.711 0.685 1.00 0.00 C ATOM 619 C PHE A 41 4.906 -9.902 0.090 1.00 0.00 C ATOM 620 O PHE A 41 4.435 -11.023 0.115 1.00 0.00 O ATOM 621 CB PHE A 41 3.585 -7.852 -0.416 1.00 0.00 C ATOM 622 CG PHE A 41 2.113 -7.982 -0.366 1.00 0.00 C ATOM 623 CD1 PHE A 41 1.481 -7.683 0.824 1.00 0.00 C ATOM 624 CD2 PHE A 41 1.385 -8.410 -1.477 1.00 0.00 C ATOM 625 CE1 PHE A 41 0.116 -7.799 0.930 1.00 0.00 C ATOM 626 CE2 PHE A 41 -0.003 -8.529 -1.380 1.00 0.00 C ATOM 627 CZ PHE A 41 -0.643 -8.221 -0.171 1.00 0.00 C ATOM 0 H PHE A 41 4.807 -6.789 1.242 1.00 0.00 H new ATOM 0 HA PHE A 41 3.415 -9.149 1.356 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.883 -6.812 -0.283 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.965 -8.171 -1.386 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.061 -7.357 1.675 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.890 -8.647 -2.402 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.374 -7.565 1.864 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.581 -8.857 -2.232 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.716 -8.308 -0.088 1.00 0.00 H new ATOM 637 N TYR A 42 6.052 -9.665 -0.475 1.00 0.00 N ATOM 638 CA TYR A 42 6.813 -10.767 -1.104 1.00 0.00 C ATOM 639 C TYR A 42 7.837 -11.361 -0.132 1.00 0.00 C ATOM 640 O TYR A 42 8.001 -12.562 -0.050 1.00 0.00 O ATOM 641 CB TYR A 42 7.499 -10.115 -2.305 1.00 0.00 C ATOM 642 CG TYR A 42 6.442 -9.669 -3.293 1.00 0.00 C ATOM 643 CD1 TYR A 42 5.522 -8.675 -2.932 1.00 0.00 C ATOM 644 CD2 TYR A 42 6.373 -10.256 -4.561 1.00 0.00 C ATOM 645 CE1 TYR A 42 4.534 -8.267 -3.838 1.00 0.00 C ATOM 646 CE2 TYR A 42 5.385 -9.849 -5.468 1.00 0.00 C ATOM 647 CZ TYR A 42 4.466 -8.856 -5.106 1.00 0.00 C ATOM 648 OH TYR A 42 3.494 -8.456 -6.000 1.00 0.00 O ATOM 0 H TYR A 42 6.495 -8.748 -0.527 1.00 0.00 H new ATOM 0 HA TYR A 42 6.172 -11.599 -1.395 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.095 -9.262 -1.981 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.182 -10.821 -2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.575 -8.222 -1.953 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.081 -11.022 -4.841 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.827 -7.500 -3.559 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.332 -10.302 -6.447 1.00 0.00 H new ATOM 0 HH TYR A 42 3.587 -8.963 -6.833 1.00 0.00 H new ATOM 658 N GLU A 43 8.531 -10.536 0.601 1.00 0.00 N ATOM 659 CA GLU A 43 9.541 -11.062 1.559 1.00 0.00 C ATOM 660 C GLU A 43 8.888 -11.412 2.884 1.00 0.00 C ATOM 661 O GLU A 43 9.535 -11.611 3.892 1.00 0.00 O ATOM 662 CB GLU A 43 10.536 -9.930 1.747 1.00 0.00 C ATOM 663 CG GLU A 43 10.989 -9.407 0.381 1.00 0.00 C ATOM 664 CD GLU A 43 12.416 -9.880 0.100 1.00 0.00 C ATOM 665 OE1 GLU A 43 12.977 -10.548 0.955 1.00 0.00 O ATOM 666 OE2 GLU A 43 12.925 -9.568 -0.963 1.00 0.00 O ATOM 0 H GLU A 43 8.442 -9.520 0.578 1.00 0.00 H new ATOM 0 HA GLU A 43 10.016 -11.971 1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.080 -9.124 2.322 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.397 -10.281 2.316 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.316 -9.765 -0.398 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.946 -8.318 0.364 1.00 0.00 H new ATOM 673 N ASP A 44 7.610 -11.483 2.867 1.00 0.00 N ATOM 674 CA ASP A 44 6.846 -11.819 4.103 1.00 0.00 C ATOM 675 C ASP A 44 6.549 -13.320 4.148 1.00 0.00 C ATOM 676 O ASP A 44 5.795 -13.789 4.977 1.00 0.00 O ATOM 677 CB ASP A 44 5.548 -11.018 3.996 1.00 0.00 C ATOM 678 CG ASP A 44 4.609 -11.414 5.136 1.00 0.00 C ATOM 679 OD1 ASP A 44 4.701 -10.810 6.191 1.00 0.00 O ATOM 680 OD2 ASP A 44 3.812 -12.317 4.935 1.00 0.00 O ATOM 0 H ASP A 44 7.036 -11.322 2.040 1.00 0.00 H new ATOM 0 HA ASP A 44 7.400 -11.578 5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.762 -9.950 4.041 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.070 -11.207 3.035 1.00 0.00 H new ATOM 685 N GLY A 45 7.137 -14.078 3.263 1.00 0.00 N ATOM 686 CA GLY A 45 6.888 -15.547 3.255 1.00 0.00 C ATOM 687 C GLY A 45 7.471 -16.157 1.980 1.00 0.00 C ATOM 688 O GLY A 45 6.752 -16.533 1.075 1.00 0.00 O ATOM 0 H GLY A 45 7.779 -13.743 2.545 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.342 -16.008 4.132 1.00 0.00 H new ATOM 0 HA3 GLY A 45 5.818 -15.745 3.309 1.00 0.00 H new ATOM 692 N GLY A 46 8.770 -16.258 1.898 1.00 0.00 N ATOM 693 CA GLY A 46 9.398 -16.844 0.682 1.00 0.00 C ATOM 694 C GLY A 46 8.852 -16.144 -0.564 1.00 0.00 C ATOM 695 O GLY A 46 9.004 -16.693 -1.643 1.00 0.00 O ATOM 696 OXT GLY A 46 8.289 -15.071 -0.417 1.00 0.00 O ATOM 0 H GLY A 46 9.423 -15.959 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.481 -16.732 0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.190 -17.913 0.632 1.00 0.00 H new TER 700 GLY A 46