USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 365 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.17) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -5.09! C(o=-5.1!,f=-6.5!) USER MOD Single : A 26 LYS NZ :NH3+ 169:sc= 1.03 (180deg=0.973) USER MOD Single : A 34 SER OG : rot -33:sc= 0.132 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 150:sc= -3.61! USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 147:sc= 0.0892 USER MOD Single : A 51 ASN : amide:sc= 0.615 K(o=0.62,f=-3.4!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -2.151 -8.362 -1.535 1.00 0.00 N ATOM 21 CA GLU A 2 -2.867 -7.515 -0.590 1.00 0.00 C ATOM 22 C GLU A 2 -2.045 -7.322 0.682 1.00 0.00 C ATOM 23 O GLU A 2 -1.481 -8.278 1.213 1.00 0.00 O ATOM 24 CB GLU A 2 -4.234 -8.099 -0.225 1.00 0.00 C ATOM 25 CG GLU A 2 -5.143 -8.326 -1.422 1.00 0.00 C ATOM 26 CD GLU A 2 -5.869 -9.656 -1.372 1.00 0.00 C ATOM 27 OE1 GLU A 2 -5.489 -10.514 -0.549 1.00 0.00 O ATOM 28 OE2 GLU A 2 -6.824 -9.837 -2.158 1.00 0.00 O ATOM 0 HA GLU A 2 -3.024 -6.553 -1.077 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.087 -9.047 0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.731 -7.427 0.475 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.875 -7.520 -1.473 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.551 -8.276 -2.336 1.00 0.00 H new ATOM 35 N ALA A 3 -2.026 -6.103 1.203 1.00 0.00 N ATOM 36 CA ALA A 3 -1.281 -5.820 2.425 1.00 0.00 C ATOM 37 C ALA A 3 -2.066 -4.963 3.413 1.00 0.00 C ATOM 38 O ALA A 3 -3.227 -4.616 3.181 1.00 0.00 O ATOM 39 CB ALA A 3 0.057 -5.175 2.090 1.00 0.00 C ATOM 0 H ALA A 3 -2.512 -5.300 0.804 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.104 -6.775 2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.602 -4.969 3.011 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.641 -5.851 1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.113 -4.242 1.553 1.00 0.00 H new ATOM 45 N ILE A 4 -1.425 -4.678 4.547 1.00 0.00 N ATOM 46 CA ILE A 4 -2.069 -3.901 5.601 1.00 0.00 C ATOM 47 C ILE A 4 -1.145 -2.823 6.165 1.00 0.00 C ATOM 48 O ILE A 4 0.043 -3.055 6.385 1.00 0.00 O ATOM 49 CB ILE A 4 -2.540 -4.811 6.759 1.00 0.00 C ATOM 50 CG1 ILE A 4 -3.339 -6.000 6.216 1.00 0.00 C ATOM 51 CG2 ILE A 4 -3.374 -4.018 7.759 1.00 0.00 C ATOM 52 CD1 ILE A 4 -3.770 -6.980 7.289 1.00 0.00 C ATOM 0 H ILE A 4 -0.471 -4.971 4.756 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.931 -3.418 5.141 1.00 0.00 H new ATOM 0 HB ILE A 4 -1.660 -5.194 7.275 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.223 -5.627 5.699 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.735 -6.526 5.476 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.696 -4.676 8.566 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.774 -3.206 8.170 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.249 -3.605 7.257 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.331 -7.796 6.833 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.889 -7.381 7.790 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.400 -6.469 8.017 1.00 0.00 H new ATOM 64 N ALA A 5 -1.724 -1.658 6.447 1.00 0.00 N ATOM 65 CA ALA A 5 -0.983 -0.533 7.016 1.00 0.00 C ATOM 66 C ALA A 5 -0.552 -0.787 8.459 1.00 0.00 C ATOM 67 O ALA A 5 -1.385 -1.049 9.328 1.00 0.00 O ATOM 68 CB ALA A 5 -1.824 0.730 6.938 1.00 0.00 C ATOM 0 H ALA A 5 -2.713 -1.467 6.289 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.074 -0.411 6.427 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.267 1.565 7.363 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.061 0.945 5.896 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.748 0.587 7.499 1.00 0.00 H new ATOM 74 N LYS A 6 0.742 -0.627 8.725 1.00 0.00 N ATOM 75 CA LYS A 6 1.264 -0.778 10.084 1.00 0.00 C ATOM 76 C LYS A 6 1.226 0.563 10.826 1.00 0.00 C ATOM 77 O LYS A 6 1.106 0.614 12.049 1.00 0.00 O ATOM 78 CB LYS A 6 2.689 -1.332 10.068 1.00 0.00 C ATOM 79 CG LYS A 6 3.151 -1.851 11.422 1.00 0.00 C ATOM 80 CD LYS A 6 2.307 -3.028 11.890 1.00 0.00 C ATOM 81 CE LYS A 6 1.869 -2.866 13.337 1.00 0.00 C ATOM 82 NZ LYS A 6 0.439 -2.465 13.447 1.00 0.00 N ATOM 0 H LYS A 6 1.446 -0.394 8.024 1.00 0.00 H new ATOM 0 HA LYS A 6 0.628 -1.490 10.610 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.749 -2.139 9.338 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.371 -0.550 9.735 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.196 -2.155 11.358 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.096 -1.048 12.158 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.428 -3.122 11.252 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.878 -3.950 11.784 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.024 -3.804 13.870 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.494 -2.117 13.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.182 -2.366 14.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.295 -1.557 12.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.160 -3.192 13.007 1.00 0.00 H new ATOM 96 N HIS A 7 1.315 1.639 10.054 1.00 0.00 N ATOM 97 CA HIS A 7 1.276 2.994 10.602 1.00 0.00 C ATOM 98 C HIS A 7 0.520 3.899 9.634 1.00 0.00 C ATOM 99 O HIS A 7 -0.034 3.463 8.625 1.00 0.00 O ATOM 100 CB HIS A 7 2.692 3.531 10.800 1.00 0.00 C ATOM 101 CG HIS A 7 3.594 2.649 11.608 1.00 0.00 C ATOM 102 ND1 HIS A 7 3.650 2.682 12.984 1.00 0.00 N ATOM 103 CD2 HIS A 7 4.507 1.725 11.218 1.00 0.00 C ATOM 104 CE1 HIS A 7 4.560 1.820 13.406 1.00 0.00 C ATOM 105 NE2 HIS A 7 5.093 1.226 12.355 1.00 0.00 N ATOM 0 H HIS A 7 1.415 1.601 9.040 1.00 0.00 H new ATOM 0 HA HIS A 7 0.772 2.974 11.569 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.145 3.690 9.821 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.631 4.505 11.285 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.731 1.436 10.202 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.823 1.634 14.437 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.821 0.513 12.383 1.00 0.00 H new ATOM 114 N ASP A 8 0.391 5.149 10.086 1.00 0.00 N ATOM 115 CA ASP A 8 -0.386 6.151 9.363 1.00 0.00 C ATOM 116 C ASP A 8 0.473 6.847 8.320 1.00 0.00 C ATOM 117 O ASP A 8 1.656 7.095 8.551 1.00 0.00 O ATOM 118 CB ASP A 8 -0.959 7.183 10.340 1.00 0.00 C ATOM 119 CG ASP A 8 -2.468 7.288 10.253 1.00 0.00 C ATOM 120 OD1 ASP A 8 -3.143 6.242 10.339 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.975 8.419 10.099 1.00 0.00 O ATOM 0 H ASP A 8 0.816 5.488 10.949 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.208 5.646 8.856 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.675 6.913 11.357 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.518 8.158 10.134 1.00 0.00 H new ATOM 126 N PHE A 9 -0.109 7.144 7.165 1.00 0.00 N ATOM 127 CA PHE A 9 0.652 7.810 6.119 1.00 0.00 C ATOM 128 C PHE A 9 -0.171 8.879 5.394 1.00 0.00 C ATOM 129 O PHE A 9 -1.184 8.565 4.773 1.00 0.00 O ATOM 130 CB PHE A 9 1.163 6.807 5.084 1.00 0.00 C ATOM 131 CG PHE A 9 2.256 7.352 4.223 1.00 0.00 C ATOM 132 CD1 PHE A 9 3.525 7.565 4.730 1.00 0.00 C ATOM 133 CD2 PHE A 9 2.005 7.666 2.908 1.00 0.00 C ATOM 134 CE1 PHE A 9 4.526 8.082 3.927 1.00 0.00 C ATOM 135 CE2 PHE A 9 2.987 8.183 2.103 1.00 0.00 C ATOM 136 CZ PHE A 9 4.255 8.392 2.607 1.00 0.00 C ATOM 0 H PHE A 9 -1.081 6.940 6.933 1.00 0.00 H new ATOM 0 HA PHE A 9 1.493 8.291 6.618 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.525 5.917 5.599 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.333 6.494 4.451 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.736 7.326 5.762 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.017 7.503 2.502 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.515 8.243 4.330 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.768 8.427 1.074 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.031 8.795 1.974 1.00 0.00 H new ATOM 146 N SER A 10 0.330 10.120 5.391 1.00 0.00 N ATOM 147 CA SER A 10 -0.325 11.221 4.670 1.00 0.00 C ATOM 148 C SER A 10 0.576 11.718 3.535 1.00 0.00 C ATOM 149 O SER A 10 1.745 12.058 3.727 1.00 0.00 O ATOM 150 CB SER A 10 -0.747 12.347 5.632 1.00 0.00 C ATOM 151 OG SER A 10 -0.003 13.550 5.447 1.00 0.00 O ATOM 0 H SER A 10 1.185 10.388 5.878 1.00 0.00 H new ATOM 0 HA SER A 10 -1.244 10.850 4.217 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.807 12.558 5.492 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.623 12.004 6.659 1.00 0.00 H new ATOM 0 HG SER A 10 -0.314 14.228 6.082 1.00 0.00 H new ATOM 157 N ALA A 11 -0.008 11.696 2.338 1.00 0.00 N ATOM 158 CA ALA A 11 0.643 12.067 1.086 1.00 0.00 C ATOM 159 C ALA A 11 1.177 13.488 1.090 1.00 0.00 C ATOM 160 O ALA A 11 0.580 14.393 1.672 1.00 0.00 O ATOM 161 CB ALA A 11 -0.346 11.873 -0.058 1.00 0.00 C ATOM 0 H ALA A 11 -0.979 11.410 2.211 1.00 0.00 H new ATOM 0 HA ALA A 11 1.510 11.420 0.957 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.129 12.147 -1.000 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.656 10.829 -0.098 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.219 12.504 0.105 1.00 0.00 H new ATOM 167 N THR A 12 2.350 13.650 0.495 1.00 0.00 N ATOM 168 CA THR A 12 3.004 14.945 0.430 1.00 0.00 C ATOM 169 C THR A 12 3.100 15.430 -1.020 1.00 0.00 C ATOM 170 O THR A 12 3.769 16.422 -1.305 1.00 0.00 O ATOM 171 CB THR A 12 4.383 14.891 1.078 1.00 0.00 C ATOM 172 OG1 THR A 12 4.375 14.012 2.189 1.00 0.00 O ATOM 173 CG2 THR A 12 4.868 16.243 1.559 1.00 0.00 C ATOM 0 H THR A 12 2.869 12.894 0.048 1.00 0.00 H new ATOM 0 HA THR A 12 2.399 15.660 0.988 1.00 0.00 H new ATOM 0 HB THR A 12 5.061 14.538 0.301 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.268 13.987 2.593 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.855 16.136 2.010 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.927 16.930 0.715 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.171 16.637 2.299 1.00 0.00 H new ATOM 181 N ALA A 13 2.419 14.726 -1.931 1.00 0.00 N ATOM 182 CA ALA A 13 2.441 15.092 -3.346 1.00 0.00 C ATOM 183 C ALA A 13 1.085 14.862 -4.017 1.00 0.00 C ATOM 184 O ALA A 13 0.190 14.227 -3.461 1.00 0.00 O ATOM 185 CB ALA A 13 3.528 14.300 -4.052 1.00 0.00 C ATOM 0 H ALA A 13 1.851 13.907 -1.714 1.00 0.00 H new ATOM 0 HA ALA A 13 2.655 16.158 -3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.548 14.570 -5.108 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.494 14.527 -3.601 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.323 13.234 -3.954 1.00 0.00 H new ATOM 191 N ASP A 14 0.949 15.459 -5.199 1.00 0.00 N ATOM 192 CA ASP A 14 -0.289 15.431 -5.978 1.00 0.00 C ATOM 193 C ASP A 14 -0.677 14.056 -6.518 1.00 0.00 C ATOM 194 O ASP A 14 -1.856 13.811 -6.774 1.00 0.00 O ATOM 195 CB ASP A 14 -0.183 16.416 -7.149 1.00 0.00 C ATOM 196 CG ASP A 14 0.171 17.820 -6.696 1.00 0.00 C ATOM 197 OD1 ASP A 14 -0.168 18.175 -5.548 1.00 0.00 O ATOM 198 OD2 ASP A 14 0.788 18.562 -7.489 1.00 0.00 O ATOM 0 H ASP A 14 1.702 15.981 -5.648 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.077 15.716 -5.281 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.573 16.062 -7.850 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.131 16.439 -7.687 1.00 0.00 H new ATOM 203 N ASP A 15 0.298 13.209 -6.811 1.00 0.00 N ATOM 204 CA ASP A 15 -0.010 11.935 -7.460 1.00 0.00 C ATOM 205 C ASP A 15 -0.393 10.760 -6.554 1.00 0.00 C ATOM 206 O ASP A 15 -0.322 9.612 -6.991 1.00 0.00 O ATOM 207 CB ASP A 15 1.134 11.528 -8.390 1.00 0.00 C ATOM 208 CG ASP A 15 0.636 11.038 -9.739 1.00 0.00 C ATOM 209 OD1 ASP A 15 -0.176 10.090 -9.764 1.00 0.00 O ATOM 210 OD2 ASP A 15 1.061 11.603 -10.770 1.00 0.00 O ATOM 0 H ASP A 15 1.286 13.370 -6.618 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.926 12.144 -8.012 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.799 12.379 -8.538 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.723 10.743 -7.916 1.00 0.00 H new ATOM 215 N GLU A 16 -0.896 11.057 -5.342 1.00 0.00 N ATOM 216 CA GLU A 16 -1.418 10.033 -4.402 1.00 0.00 C ATOM 217 C GLU A 16 -0.342 9.560 -3.410 1.00 0.00 C ATOM 218 O GLU A 16 0.646 10.267 -3.210 1.00 0.00 O ATOM 219 CB GLU A 16 -1.957 8.900 -5.297 1.00 0.00 C ATOM 220 CG GLU A 16 -3.428 9.059 -5.656 1.00 0.00 C ATOM 221 CD GLU A 16 -3.690 10.221 -6.595 1.00 0.00 C ATOM 222 OE1 GLU A 16 -3.378 10.093 -7.798 1.00 0.00 O ATOM 223 OE2 GLU A 16 -4.211 11.258 -6.131 1.00 0.00 O ATOM 0 H GLU A 16 -0.955 12.010 -4.982 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.206 10.430 -3.763 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.369 8.861 -6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.816 7.947 -4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.784 8.139 -6.119 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.005 9.201 -4.742 1.00 0.00 H new ATOM 230 N LEU A 17 -0.538 8.411 -2.746 1.00 0.00 N ATOM 231 CA LEU A 17 0.424 7.902 -1.758 1.00 0.00 C ATOM 232 C LEU A 17 0.080 8.298 -0.329 1.00 0.00 C ATOM 233 O LEU A 17 0.808 9.083 0.281 1.00 0.00 O ATOM 234 CB LEU A 17 1.858 8.393 -2.067 1.00 0.00 C ATOM 235 CG LEU A 17 3.003 7.484 -1.573 1.00 0.00 C ATOM 236 CD1 LEU A 17 3.650 6.760 -2.735 1.00 0.00 C ATOM 237 CD2 LEU A 17 4.061 8.276 -0.820 1.00 0.00 C ATOM 0 H LEU A 17 -1.356 7.816 -2.876 1.00 0.00 H new ATOM 0 HA LEU A 17 0.369 6.816 -1.837 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.955 8.513 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.987 9.380 -1.623 1.00 0.00 H new ATOM 0 HG LEU A 17 2.564 6.756 -0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.455 6.125 -2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.905 6.145 -3.241 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.056 7.488 -3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.851 7.603 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.484 9.035 -1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.607 8.758 0.046 1.00 0.00 H new ATOM 249 N SER A 18 -0.947 7.670 0.272 1.00 0.00 N ATOM 250 CA SER A 18 -1.288 7.875 1.673 1.00 0.00 C ATOM 251 C SER A 18 -2.359 6.887 2.131 1.00 0.00 C ATOM 252 O SER A 18 -3.285 6.565 1.387 1.00 0.00 O ATOM 253 CB SER A 18 -1.713 9.285 2.029 1.00 0.00 C ATOM 254 OG SER A 18 -2.867 9.678 1.312 1.00 0.00 O ATOM 0 H SER A 18 -1.557 7.009 -0.208 1.00 0.00 H new ATOM 0 HA SER A 18 -0.354 7.696 2.206 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.910 9.347 3.099 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.898 9.976 1.815 1.00 0.00 H new ATOM 0 HG SER A 18 -3.115 10.591 1.566 1.00 0.00 H new ATOM 260 N PHE A 19 -2.220 6.417 3.371 1.00 0.00 N ATOM 261 CA PHE A 19 -3.177 5.467 3.938 1.00 0.00 C ATOM 262 C PHE A 19 -3.093 5.409 5.460 1.00 0.00 C ATOM 263 O PHE A 19 -2.180 5.985 6.056 1.00 0.00 O ATOM 264 CB PHE A 19 -2.978 4.073 3.313 1.00 0.00 C ATOM 265 CG PHE A 19 -1.646 3.395 3.574 1.00 0.00 C ATOM 266 CD1 PHE A 19 -0.910 3.603 4.739 1.00 0.00 C ATOM 267 CD2 PHE A 19 -1.142 2.508 2.635 1.00 0.00 C ATOM 268 CE1 PHE A 19 0.289 2.946 4.943 1.00 0.00 C ATOM 269 CE2 PHE A 19 0.051 1.853 2.848 1.00 0.00 C ATOM 270 CZ PHE A 19 0.761 2.071 3.994 1.00 0.00 C ATOM 0 H PHE A 19 -1.459 6.677 3.998 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.180 5.818 3.694 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.770 3.420 3.679 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.110 4.161 2.235 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.280 4.285 5.490 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.693 2.328 1.724 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.854 3.120 5.847 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.426 1.164 2.106 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.696 1.555 4.155 1.00 0.00 H new ATOM 280 N ARG A 20 -4.052 4.730 6.097 1.00 0.00 N ATOM 281 CA ARG A 20 -4.052 4.641 7.556 1.00 0.00 C ATOM 282 C ARG A 20 -3.857 3.204 8.039 1.00 0.00 C ATOM 283 O ARG A 20 -4.167 2.245 7.333 1.00 0.00 O ATOM 284 CB ARG A 20 -5.353 5.202 8.142 1.00 0.00 C ATOM 285 CG ARG A 20 -5.354 6.717 8.291 1.00 0.00 C ATOM 286 CD ARG A 20 -6.637 7.333 7.757 1.00 0.00 C ATOM 287 NE ARG A 20 -6.446 7.945 6.443 1.00 0.00 N ATOM 288 CZ ARG A 20 -7.421 8.527 5.747 1.00 0.00 C ATOM 289 NH1 ARG A 20 -8.654 8.581 6.234 1.00 0.00 N ATOM 290 NH2 ARG A 20 -7.161 9.058 4.559 1.00 0.00 N ATOM 0 H ARG A 20 -4.821 4.245 5.636 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.211 5.240 7.906 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.185 4.908 7.503 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.526 4.750 9.119 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.234 6.979 9.342 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.500 7.136 7.759 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.407 6.565 7.690 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.997 8.086 8.458 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.511 7.925 6.035 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.860 8.175 7.147 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.396 9.028 5.696 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.215 9.020 4.179 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.907 9.504 4.025 1.00 0.00 H new ATOM 304 N LYS A 21 -3.334 3.083 9.256 1.00 0.00 N ATOM 305 CA LYS A 21 -3.076 1.784 9.876 1.00 0.00 C ATOM 306 C LYS A 21 -4.334 0.913 9.933 1.00 0.00 C ATOM 307 O LYS A 21 -5.395 1.353 10.378 1.00 0.00 O ATOM 308 CB LYS A 21 -2.490 1.982 11.281 1.00 0.00 C ATOM 309 CG LYS A 21 -3.497 2.446 12.329 1.00 0.00 C ATOM 310 CD LYS A 21 -3.708 3.953 12.287 1.00 0.00 C ATOM 311 CE LYS A 21 -5.129 4.312 11.869 1.00 0.00 C ATOM 312 NZ LYS A 21 -6.032 4.483 13.042 1.00 0.00 N ATOM 0 H LYS A 21 -3.077 3.879 9.840 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.352 1.257 9.255 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.048 1.042 11.612 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.682 2.712 11.224 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.449 1.942 12.165 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.149 2.156 13.320 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.500 4.377 13.269 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.000 4.400 11.590 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.113 5.233 11.287 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.524 3.531 11.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.988 4.726 12.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.068 3.596 13.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.671 5.246 13.650 1.00 0.00 H new ATOM 326 N GLY A 22 -4.178 -0.351 9.533 1.00 0.00 N ATOM 327 CA GLY A 22 -5.273 -1.309 9.577 1.00 0.00 C ATOM 328 C GLY A 22 -5.996 -1.491 8.258 1.00 0.00 C ATOM 329 O GLY A 22 -6.690 -2.490 8.074 1.00 0.00 O ATOM 0 H GLY A 22 -3.301 -0.730 9.175 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.883 -2.274 9.900 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.992 -0.987 10.331 1.00 0.00 H new ATOM 333 N GLN A 23 -5.865 -0.543 7.346 1.00 0.00 N ATOM 334 CA GLN A 23 -6.566 -0.641 6.068 1.00 0.00 C ATOM 335 C GLN A 23 -5.908 -1.591 5.052 1.00 0.00 C ATOM 336 O GLN A 23 -4.728 -1.913 5.187 1.00 0.00 O ATOM 337 CB GLN A 23 -6.711 0.751 5.423 1.00 0.00 C ATOM 338 CG GLN A 23 -6.250 0.868 3.973 1.00 0.00 C ATOM 339 CD GLN A 23 -4.755 1.073 3.857 1.00 0.00 C ATOM 340 OE1 GLN A 23 -4.090 1.451 4.821 1.00 0.00 O ATOM 341 NE2 GLN A 23 -4.222 0.830 2.670 1.00 0.00 N ATOM 0 H GLN A 23 -5.291 0.292 7.459 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.540 -1.064 6.312 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.759 1.046 5.475 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.148 1.467 6.021 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.533 -0.034 3.431 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.766 1.702 3.497 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.813 0.518 1.900 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.220 0.955 2.526 1.00 0.00 H new ATOM 350 N ILE A 24 -6.668 -2.087 4.070 1.00 0.00 N ATOM 351 CA ILE A 24 -6.131 -3.047 3.103 1.00 0.00 C ATOM 352 C ILE A 24 -5.890 -2.457 1.719 1.00 0.00 C ATOM 353 O ILE A 24 -6.817 -2.041 1.023 1.00 0.00 O ATOM 354 CB ILE A 24 -7.053 -4.270 2.961 1.00 0.00 C ATOM 355 CG1 ILE A 24 -8.516 -3.829 2.874 1.00 0.00 C ATOM 356 CG2 ILE A 24 -6.847 -5.234 4.124 1.00 0.00 C ATOM 357 CD1 ILE A 24 -9.483 -4.978 2.689 1.00 0.00 C ATOM 0 H ILE A 24 -7.647 -1.842 3.925 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.164 -3.343 3.510 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.797 -4.791 2.038 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -8.778 -3.287 3.782 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -8.628 -3.133 2.043 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -7.508 -6.093 4.006 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.811 -5.572 4.137 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -7.075 -4.727 5.062 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.501 -4.592 2.636 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.247 -5.507 1.766 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.399 -5.664 3.532 1.00 0.00 H new ATOM 369 N LEU A 25 -4.621 -2.433 1.346 1.00 0.00 N ATOM 370 CA LEU A 25 -4.190 -1.903 0.059 1.00 0.00 C ATOM 371 C LEU A 25 -3.793 -3.022 -0.900 1.00 0.00 C ATOM 372 O LEU A 25 -3.038 -3.922 -0.538 1.00 0.00 O ATOM 373 CB LEU A 25 -3.014 -0.945 0.258 1.00 0.00 C ATOM 374 CG LEU A 25 -1.666 -1.572 0.614 1.00 0.00 C ATOM 375 CD1 LEU A 25 -0.582 -0.540 0.402 1.00 0.00 C ATOM 376 CD2 LEU A 25 -1.642 -2.078 2.059 1.00 0.00 C ATOM 0 H LEU A 25 -3.858 -2.781 1.927 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.029 -1.364 -0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.888 -0.367 -0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.280 -0.240 1.046 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.497 -2.434 -0.031 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.387 -0.973 0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.580 -0.224 -0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.770 0.322 1.042 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.668 -2.517 2.275 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.824 -1.246 2.739 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.417 -2.832 2.193 1.00 0.00 H new ATOM 388 N LYS A 26 -4.271 -2.933 -2.133 1.00 0.00 N ATOM 389 CA LYS A 26 -3.948 -3.933 -3.151 1.00 0.00 C ATOM 390 C LYS A 26 -2.750 -3.519 -3.987 1.00 0.00 C ATOM 391 O LYS A 26 -2.706 -2.413 -4.518 1.00 0.00 O ATOM 392 CB LYS A 26 -5.143 -4.152 -4.068 1.00 0.00 C ATOM 393 CG LYS A 26 -6.451 -4.361 -3.331 1.00 0.00 C ATOM 394 CD LYS A 26 -6.611 -5.811 -2.944 1.00 0.00 C ATOM 395 CE LYS A 26 -7.037 -6.654 -4.132 1.00 0.00 C ATOM 396 NZ LYS A 26 -7.973 -7.739 -3.736 1.00 0.00 N ATOM 0 H LYS A 26 -4.882 -2.183 -2.456 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.701 -4.858 -2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.243 -3.292 -4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.950 -5.019 -4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.477 -3.735 -2.439 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.285 -4.052 -3.962 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.670 -6.189 -2.545 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.352 -5.898 -2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.514 -6.017 -4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.156 -7.089 -4.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.384 -8.171 -4.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.457 -8.462 -3.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.734 -7.344 -3.147 1.00 0.00 H new ATOM 410 N ILE A 27 -1.866 -4.484 -4.231 1.00 0.00 N ATOM 411 CA ILE A 27 -0.719 -4.246 -5.100 1.00 0.00 C ATOM 412 C ILE A 27 -1.092 -4.526 -6.561 1.00 0.00 C ATOM 413 O ILE A 27 -1.512 -5.626 -6.913 1.00 0.00 O ATOM 414 CB ILE A 27 0.522 -5.080 -4.661 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.457 -6.521 -5.158 1.00 0.00 C ATOM 416 CG2 ILE A 27 0.652 -5.089 -3.138 1.00 0.00 C ATOM 417 CD1 ILE A 27 1.593 -6.909 -6.076 1.00 0.00 C ATOM 0 H ILE A 27 -1.921 -5.426 -3.844 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.441 -3.196 -5.010 1.00 0.00 H new ATOM 0 HB ILE A 27 1.392 -4.601 -5.110 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.454 -7.191 -4.298 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.487 -6.671 -5.682 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.524 -5.676 -2.851 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.768 -4.067 -2.777 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.243 -5.530 -2.699 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.473 -7.948 -6.384 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.586 -6.266 -6.956 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.541 -6.794 -5.551 1.00 0.00 H new ATOM 518 N SER A 34 10.571 -0.660 -5.588 1.00 0.00 N ATOM 519 CA SER A 34 11.240 0.396 -4.830 1.00 0.00 C ATOM 520 C SER A 34 10.373 0.989 -3.704 1.00 0.00 C ATOM 521 O SER A 34 9.635 0.269 -3.030 1.00 0.00 O ATOM 522 CB SER A 34 11.706 1.491 -5.804 1.00 0.00 C ATOM 523 OG SER A 34 10.611 1.995 -6.553 1.00 0.00 O ATOM 0 HA SER A 34 12.097 -0.052 -4.327 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.177 2.302 -5.249 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.460 1.087 -6.480 1.00 0.00 H new ATOM 0 HG SER A 34 9.966 1.275 -6.714 1.00 0.00 H new ATOM 529 N ASN A 35 10.588 2.273 -3.417 1.00 0.00 N ATOM 530 CA ASN A 35 9.928 2.940 -2.300 1.00 0.00 C ATOM 531 C ASN A 35 8.504 3.374 -2.619 1.00 0.00 C ATOM 532 O ASN A 35 7.665 3.429 -1.720 1.00 0.00 O ATOM 533 CB ASN A 35 10.750 4.147 -1.835 1.00 0.00 C ATOM 534 CG ASN A 35 11.175 4.033 -0.383 1.00 0.00 C ATOM 535 OD1 ASN A 35 10.660 4.740 0.484 1.00 0.00 O ATOM 536 ND2 ASN A 35 12.119 3.141 -0.110 1.00 0.00 N ATOM 0 H ASN A 35 11.219 2.873 -3.948 1.00 0.00 H new ATOM 0 HA ASN A 35 9.864 2.205 -1.498 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.635 4.244 -2.463 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.163 5.056 -1.969 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.445 3.021 0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.519 2.576 -0.859 1.00 0.00 H new ATOM 543 N TRP A 36 8.201 3.652 -3.884 1.00 0.00 N ATOM 544 CA TRP A 36 6.842 4.042 -4.251 1.00 0.00 C ATOM 545 C TRP A 36 6.194 2.915 -5.056 1.00 0.00 C ATOM 546 O TRP A 36 6.798 2.416 -6.005 1.00 0.00 O ATOM 547 CB TRP A 36 6.863 5.331 -5.067 1.00 0.00 C ATOM 548 CG TRP A 36 7.559 6.455 -4.358 1.00 0.00 C ATOM 549 CD1 TRP A 36 7.243 6.973 -3.132 1.00 0.00 C ATOM 550 CD2 TRP A 36 8.694 7.192 -4.824 1.00 0.00 C ATOM 551 NE1 TRP A 36 8.103 7.996 -2.816 1.00 0.00 N ATOM 552 CE2 TRP A 36 9.003 8.150 -3.838 1.00 0.00 C ATOM 553 CE3 TRP A 36 9.473 7.142 -5.983 1.00 0.00 C ATOM 554 CZ2 TRP A 36 10.062 9.042 -3.974 1.00 0.00 C ATOM 555 CZ3 TRP A 36 10.525 8.030 -6.117 1.00 0.00 C ATOM 556 CH2 TRP A 36 10.809 8.971 -5.119 1.00 0.00 C ATOM 0 H TRP A 36 8.863 3.616 -4.659 1.00 0.00 H new ATOM 0 HA TRP A 36 6.261 4.220 -3.346 1.00 0.00 H new ATOM 0 HB2 TRP A 36 7.360 5.145 -6.019 1.00 0.00 H new ATOM 0 HB3 TRP A 36 5.839 5.629 -5.294 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.435 6.628 -2.504 1.00 0.00 H new ATOM 0 HE1 TRP A 36 8.076 8.551 -1.960 1.00 0.00 H new ATOM 0 HE3 TRP A 36 9.258 6.423 -6.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 10.287 9.765 -3.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 11.138 7.997 -7.006 1.00 0.00 H new ATOM 0 HH2 TRP A 36 11.634 9.654 -5.256 1.00 0.00 H new ATOM 567 N TYR A 37 4.989 2.496 -4.695 1.00 0.00 N ATOM 568 CA TYR A 37 4.319 1.417 -5.415 1.00 0.00 C ATOM 569 C TYR A 37 2.850 1.765 -5.653 1.00 0.00 C ATOM 570 O TYR A 37 2.304 2.615 -4.957 1.00 0.00 O ATOM 571 CB TYR A 37 4.476 0.106 -4.637 1.00 0.00 C ATOM 572 CG TYR A 37 3.232 -0.367 -3.927 1.00 0.00 C ATOM 573 CD1 TYR A 37 2.696 0.335 -2.856 1.00 0.00 C ATOM 574 CD2 TYR A 37 2.607 -1.529 -4.323 1.00 0.00 C ATOM 575 CE1 TYR A 37 1.560 -0.120 -2.209 1.00 0.00 C ATOM 576 CE2 TYR A 37 1.483 -1.983 -3.684 1.00 0.00 C ATOM 577 CZ TYR A 37 0.962 -1.283 -2.625 1.00 0.00 C ATOM 578 OH TYR A 37 -0.166 -1.746 -1.979 1.00 0.00 O ATOM 0 H TYR A 37 4.457 2.882 -3.915 1.00 0.00 H new ATOM 0 HA TYR A 37 4.782 1.288 -6.393 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.800 -0.672 -5.328 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.271 0.230 -3.902 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.171 1.246 -2.524 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.010 -2.092 -5.152 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.147 0.437 -1.381 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.006 -2.894 -4.015 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.726 -2.242 -2.613 1.00 0.00 H new ATOM 588 N ARG A 38 2.209 1.118 -6.633 1.00 0.00 N ATOM 589 CA ARG A 38 0.799 1.414 -6.923 1.00 0.00 C ATOM 590 C ARG A 38 -0.144 0.472 -6.196 1.00 0.00 C ATOM 591 O ARG A 38 0.046 -0.745 -6.155 1.00 0.00 O ATOM 592 CB ARG A 38 0.467 1.365 -8.424 1.00 0.00 C ATOM 593 CG ARG A 38 1.332 2.245 -9.305 1.00 0.00 C ATOM 594 CD ARG A 38 0.534 2.806 -10.477 1.00 0.00 C ATOM 595 NE ARG A 38 0.241 1.782 -11.479 1.00 0.00 N ATOM 596 CZ ARG A 38 -0.861 1.030 -11.483 1.00 0.00 C ATOM 597 NH1 ARG A 38 -1.810 1.207 -10.568 1.00 0.00 N ATOM 598 NH2 ARG A 38 -1.023 0.104 -12.419 1.00 0.00 N ATOM 0 H ARG A 38 2.630 0.403 -7.226 1.00 0.00 H new ATOM 0 HA ARG A 38 0.653 2.433 -6.565 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.558 0.334 -8.766 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.575 1.655 -8.559 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.741 3.065 -8.715 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.178 1.669 -9.680 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.400 3.232 -10.109 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.094 3.618 -10.941 1.00 0.00 H new ATOM 0 HE ARG A 38 0.923 1.633 -12.223 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.700 1.925 -9.852 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.648 0.625 -10.583 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.306 -0.031 -13.132 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.864 -0.473 -12.425 1.00 0.00 H new ATOM 612 N ALA A 39 -1.143 1.094 -5.585 1.00 0.00 N ATOM 613 CA ALA A 39 -2.131 0.359 -4.818 1.00 0.00 C ATOM 614 C ALA A 39 -3.531 0.921 -5.012 1.00 0.00 C ATOM 615 O ALA A 39 -3.701 2.055 -5.460 1.00 0.00 O ATOM 616 CB ALA A 39 -1.758 0.377 -3.349 1.00 0.00 C ATOM 0 H ALA A 39 -1.288 2.103 -5.607 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.139 -0.669 -5.180 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.503 -0.176 -2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.781 -0.087 -3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.721 1.407 -2.996 1.00 0.00 H new ATOM 622 N GLU A 40 -4.533 0.123 -4.653 1.00 0.00 N ATOM 623 CA GLU A 40 -5.923 0.547 -4.767 1.00 0.00 C ATOM 624 C GLU A 40 -6.660 0.338 -3.444 1.00 0.00 C ATOM 625 O GLU A 40 -6.411 -0.634 -2.729 1.00 0.00 O ATOM 626 CB GLU A 40 -6.666 -0.252 -5.840 1.00 0.00 C ATOM 627 CG GLU A 40 -6.600 -1.750 -5.624 1.00 0.00 C ATOM 628 CD GLU A 40 -7.968 -2.399 -5.550 1.00 0.00 C ATOM 629 OE1 GLU A 40 -8.746 -2.028 -4.648 1.00 0.00 O ATOM 630 OE2 GLU A 40 -8.256 -3.289 -6.380 1.00 0.00 O ATOM 0 H GLU A 40 -4.408 -0.819 -4.282 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.907 1.603 -5.037 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.710 0.060 -5.858 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.246 -0.014 -6.817 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.032 -2.204 -6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.056 -1.955 -4.702 1.00 0.00 H new ATOM 637 N LEU A 41 -7.589 1.234 -3.149 1.00 0.00 N ATOM 638 CA LEU A 41 -8.399 1.134 -1.943 1.00 0.00 C ATOM 639 C LEU A 41 -9.748 1.808 -2.177 1.00 0.00 C ATOM 640 O LEU A 41 -9.836 2.840 -2.842 1.00 0.00 O ATOM 641 CB LEU A 41 -7.671 1.738 -0.730 1.00 0.00 C ATOM 642 CG LEU A 41 -7.597 3.263 -0.688 1.00 0.00 C ATOM 643 CD1 LEU A 41 -7.236 3.730 0.717 1.00 0.00 C ATOM 644 CD2 LEU A 41 -6.582 3.779 -1.700 1.00 0.00 C ATOM 0 H LEU A 41 -7.802 2.044 -3.732 1.00 0.00 H new ATOM 0 HA LEU A 41 -8.569 0.081 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -8.168 1.393 0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.655 1.343 -0.707 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.575 3.667 -0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.186 4.819 0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -7.996 3.389 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.268 3.317 1.000 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.544 4.867 -1.655 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.598 3.372 -1.468 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.877 3.468 -2.702 1.00 0.00 H new ATOM 656 N ASP A 42 -10.803 1.128 -1.746 1.00 0.00 N ATOM 657 CA ASP A 42 -12.172 1.595 -1.960 1.00 0.00 C ATOM 658 C ASP A 42 -12.443 1.934 -3.431 1.00 0.00 C ATOM 659 O ASP A 42 -13.248 2.816 -3.733 1.00 0.00 O ATOM 660 CB ASP A 42 -12.462 2.812 -1.074 1.00 0.00 C ATOM 661 CG ASP A 42 -13.534 2.525 -0.038 1.00 0.00 C ATOM 662 OD1 ASP A 42 -14.721 2.449 -0.417 1.00 0.00 O ATOM 663 OD2 ASP A 42 -13.186 2.374 1.155 1.00 0.00 O ATOM 0 H ASP A 42 -10.738 0.244 -1.242 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.841 0.780 -1.685 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.545 3.119 -0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.778 3.647 -1.699 1.00 0.00 H new ATOM 668 N GLY A 43 -11.779 1.222 -4.339 1.00 0.00 N ATOM 669 CA GLY A 43 -11.978 1.457 -5.764 1.00 0.00 C ATOM 670 C GLY A 43 -11.151 2.613 -6.303 1.00 0.00 C ATOM 671 O GLY A 43 -11.400 3.107 -7.402 1.00 0.00 O ATOM 0 H GLY A 43 -11.107 0.487 -4.116 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.725 0.551 -6.314 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -13.033 1.657 -5.948 1.00 0.00 H new ATOM 675 N LYS A 44 -10.194 3.070 -5.507 1.00 0.00 N ATOM 676 CA LYS A 44 -9.339 4.184 -5.898 1.00 0.00 C ATOM 677 C LYS A 44 -7.907 3.691 -5.993 1.00 0.00 C ATOM 678 O LYS A 44 -7.457 2.939 -5.134 1.00 0.00 O ATOM 679 CB LYS A 44 -9.449 5.307 -4.860 1.00 0.00 C ATOM 680 CG LYS A 44 -8.238 6.231 -4.802 1.00 0.00 C ATOM 681 CD LYS A 44 -8.585 7.564 -4.157 1.00 0.00 C ATOM 682 CE LYS A 44 -7.638 7.903 -3.019 1.00 0.00 C ATOM 683 NZ LYS A 44 -8.178 7.473 -1.693 1.00 0.00 N ATOM 0 H LYS A 44 -9.989 2.686 -4.584 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.652 4.575 -6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -10.335 5.903 -5.079 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -9.599 4.863 -3.876 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.439 5.750 -4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.860 6.401 -5.810 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.547 8.352 -4.909 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.608 7.531 -3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.676 7.421 -3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.458 8.978 -3.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.501 7.723 -0.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.084 7.952 -1.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -8.326 6.444 -1.696 1.00 0.00 H new ATOM 697 N GLU A 45 -7.172 4.152 -7.008 1.00 0.00 N ATOM 698 CA GLU A 45 -5.781 3.747 -7.177 1.00 0.00 C ATOM 699 C GLU A 45 -4.821 4.894 -6.916 1.00 0.00 C ATOM 700 O GLU A 45 -5.063 6.036 -7.307 1.00 0.00 O ATOM 701 CB GLU A 45 -5.530 3.183 -8.583 1.00 0.00 C ATOM 702 CG GLU A 45 -6.645 2.287 -9.105 1.00 0.00 C ATOM 703 CD GLU A 45 -7.306 2.844 -10.356 1.00 0.00 C ATOM 704 OE1 GLU A 45 -8.025 3.858 -10.241 1.00 0.00 O ATOM 705 OE2 GLU A 45 -7.108 2.266 -11.448 1.00 0.00 O ATOM 0 H GLU A 45 -7.516 4.800 -7.717 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.596 2.966 -6.440 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.392 4.013 -9.276 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.599 2.617 -8.574 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.240 1.299 -9.322 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.398 2.159 -8.327 1.00 0.00 H new ATOM 712 N GLY A 46 -3.723 4.559 -6.255 1.00 0.00 N ATOM 713 CA GLY A 46 -2.717 5.548 -5.936 1.00 0.00 C ATOM 714 C GLY A 46 -1.465 4.924 -5.357 1.00 0.00 C ATOM 715 O GLY A 46 -1.537 3.981 -4.568 1.00 0.00 O ATOM 0 H GLY A 46 -3.511 3.615 -5.933 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.460 6.106 -6.836 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.127 6.264 -5.224 1.00 0.00 H new ATOM 719 N LEU A 47 -0.334 5.565 -5.622 1.00 0.00 N ATOM 720 CA LEU A 47 0.941 5.138 -5.066 1.00 0.00 C ATOM 721 C LEU A 47 0.911 5.141 -3.541 1.00 0.00 C ATOM 722 O LEU A 47 0.109 5.854 -2.932 1.00 0.00 O ATOM 723 CB LEU A 47 2.061 6.061 -5.546 1.00 0.00 C ATOM 724 CG LEU A 47 2.737 5.661 -6.850 1.00 0.00 C ATOM 725 CD1 LEU A 47 1.699 5.250 -7.873 1.00 0.00 C ATOM 726 CD2 LEU A 47 3.592 6.804 -7.376 1.00 0.00 C ATOM 0 H LEU A 47 -0.275 6.387 -6.222 1.00 0.00 H new ATOM 0 HA LEU A 47 1.126 4.120 -5.410 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.653 7.065 -5.663 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.821 6.115 -4.766 1.00 0.00 H new ATOM 0 HG LEU A 47 3.389 4.808 -6.661 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.195 4.966 -8.801 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.129 4.402 -7.493 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.025 6.085 -8.063 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.069 6.502 -8.309 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.963 7.676 -7.555 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.358 7.054 -6.641 1.00 0.00 H new ATOM 738 N ILE A 48 1.796 4.323 -2.949 1.00 0.00 N ATOM 739 CA ILE A 48 1.917 4.199 -1.492 1.00 0.00 C ATOM 740 C ILE A 48 3.353 3.774 -1.100 1.00 0.00 C ATOM 741 O ILE A 48 4.044 3.152 -1.906 1.00 0.00 O ATOM 742 CB ILE A 48 0.881 3.185 -0.960 1.00 0.00 C ATOM 743 CG1 ILE A 48 -0.330 3.922 -0.371 1.00 0.00 C ATOM 744 CG2 ILE A 48 1.495 2.237 0.056 1.00 0.00 C ATOM 745 CD1 ILE A 48 0.004 4.826 0.794 1.00 0.00 C ATOM 0 H ILE A 48 2.445 3.731 -3.468 1.00 0.00 H new ATOM 0 HA ILE A 48 1.717 5.170 -1.039 1.00 0.00 H new ATOM 0 HB ILE A 48 0.542 2.577 -1.799 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.797 4.517 -1.156 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.067 3.187 -0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.735 1.539 0.407 1.00 0.00 H new ATOM 0 HG22 ILE A 48 2.310 1.683 -0.410 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.881 2.809 0.900 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.905 5.309 1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.442 4.236 1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 48 0.716 5.586 0.472 1.00 0.00 H new ATOM 757 N PRO A 49 3.846 4.108 0.126 1.00 0.00 N ATOM 758 CA PRO A 49 5.210 3.742 0.543 1.00 0.00 C ATOM 759 C PRO A 49 5.331 2.277 0.976 1.00 0.00 C ATOM 760 O PRO A 49 4.608 1.804 1.854 1.00 0.00 O ATOM 761 CB PRO A 49 5.495 4.696 1.699 1.00 0.00 C ATOM 762 CG PRO A 49 4.155 4.963 2.301 1.00 0.00 C ATOM 763 CD PRO A 49 3.144 4.871 1.182 1.00 0.00 C ATOM 0 HA PRO A 49 5.924 3.831 -0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.174 4.249 2.425 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.963 5.616 1.349 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.932 4.238 3.083 1.00 0.00 H new ATOM 0 HG3 PRO A 49 4.129 5.949 2.764 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.236 4.362 1.505 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.847 5.859 0.830 1.00 0.00 H new ATOM 771 N SER A 50 6.245 1.572 0.316 1.00 0.00 N ATOM 772 CA SER A 50 6.498 0.145 0.538 1.00 0.00 C ATOM 773 C SER A 50 6.775 -0.303 1.989 1.00 0.00 C ATOM 774 O SER A 50 6.228 -1.307 2.440 1.00 0.00 O ATOM 775 CB SER A 50 7.673 -0.319 -0.327 1.00 0.00 C ATOM 776 OG SER A 50 7.219 -0.978 -1.499 1.00 0.00 O ATOM 0 H SER A 50 6.843 1.980 -0.402 1.00 0.00 H new ATOM 0 HA SER A 50 5.551 -0.320 0.264 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.286 0.539 -0.603 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.308 -0.992 0.249 1.00 0.00 H new ATOM 0 HG SER A 50 7.838 -0.797 -2.237 1.00 0.00 H new ATOM 782 N ASN A 51 7.556 0.486 2.736 1.00 0.00 N ATOM 783 CA ASN A 51 7.875 0.174 4.142 1.00 0.00 C ATOM 784 C ASN A 51 6.655 0.301 5.065 1.00 0.00 C ATOM 785 O ASN A 51 6.726 -0.086 6.232 1.00 0.00 O ATOM 786 CB ASN A 51 8.992 1.103 4.626 1.00 0.00 C ATOM 787 CG ASN A 51 8.710 2.562 4.315 1.00 0.00 C ATOM 788 OD1 ASN A 51 8.659 2.966 3.152 1.00 0.00 O ATOM 789 ND2 ASN A 51 8.525 3.364 5.358 1.00 0.00 N ATOM 0 H ASN A 51 7.981 1.347 2.393 1.00 0.00 H new ATOM 0 HA ASN A 51 8.200 -0.866 4.183 1.00 0.00 H new ATOM 0 HB2 ASN A 51 9.120 0.982 5.702 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.932 0.810 4.158 1.00 0.00 H new ATOM 0 HD21 ASN A 51 8.332 4.355 5.212 1.00 0.00 H new ATOM 0 HD22 ASN A 51 8.576 2.989 6.305 1.00 0.00 H new ATOM 796 N TYR A 52 5.547 0.815 4.569 1.00 0.00 N ATOM 797 CA TYR A 52 4.367 0.971 5.417 1.00 0.00 C ATOM 798 C TYR A 52 3.329 -0.146 5.236 1.00 0.00 C ATOM 799 O TYR A 52 2.230 -0.063 5.796 1.00 0.00 O ATOM 800 CB TYR A 52 3.718 2.327 5.133 1.00 0.00 C ATOM 801 CG TYR A 52 4.270 3.453 5.977 1.00 0.00 C ATOM 802 CD1 TYR A 52 3.865 3.608 7.291 1.00 0.00 C ATOM 803 CD2 TYR A 52 5.193 4.360 5.466 1.00 0.00 C ATOM 804 CE1 TYR A 52 4.360 4.633 8.076 1.00 0.00 C ATOM 805 CE2 TYR A 52 5.692 5.386 6.249 1.00 0.00 C ATOM 806 CZ TYR A 52 5.270 5.516 7.552 1.00 0.00 C ATOM 807 OH TYR A 52 5.764 6.531 8.339 1.00 0.00 O ATOM 0 H TYR A 52 5.432 1.128 3.605 1.00 0.00 H new ATOM 0 HA TYR A 52 4.709 0.910 6.450 1.00 0.00 H new ATOM 0 HB2 TYR A 52 3.856 2.573 4.080 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.644 2.249 5.304 1.00 0.00 H new ATOM 0 HD1 TYR A 52 3.150 2.916 7.711 1.00 0.00 H new ATOM 0 HD2 TYR A 52 5.525 4.262 4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 52 4.031 4.738 9.099 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.409 6.082 5.839 1.00 0.00 H new ATOM 0 HH TYR A 52 6.399 7.068 7.820 1.00 0.00 H new ATOM 817 N ILE A 53 3.669 -1.199 4.488 1.00 0.00 N ATOM 818 CA ILE A 53 2.735 -2.308 4.283 1.00 0.00 C ATOM 819 C ILE A 53 3.214 -3.607 4.922 1.00 0.00 C ATOM 820 O ILE A 53 4.254 -4.151 4.551 1.00 0.00 O ATOM 821 CB ILE A 53 2.477 -2.542 2.791 1.00 0.00 C ATOM 822 CG1 ILE A 53 3.728 -3.076 2.091 1.00 0.00 C ATOM 823 CG2 ILE A 53 2.011 -1.250 2.162 1.00 0.00 C ATOM 824 CD1 ILE A 53 3.718 -4.581 1.902 1.00 0.00 C ATOM 0 H ILE A 53 4.569 -1.307 4.021 1.00 0.00 H new ATOM 0 HA ILE A 53 1.807 -2.015 4.774 1.00 0.00 H new ATOM 0 HB ILE A 53 1.700 -3.298 2.676 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.823 -2.596 1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.607 -2.796 2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.825 -1.409 1.100 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.091 -0.921 2.646 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.780 -0.487 2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.634 -4.891 1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.654 -5.069 2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.858 -4.866 1.296 1.00 0.00 H new ATOM 836 N GLU A 54 2.434 -4.101 5.881 1.00 0.00 N ATOM 837 CA GLU A 54 2.751 -5.342 6.578 1.00 0.00 C ATOM 838 C GLU A 54 2.256 -6.565 5.804 1.00 0.00 C ATOM 839 O GLU A 54 1.327 -6.471 4.997 1.00 0.00 O ATOM 840 CB GLU A 54 2.145 -5.329 7.981 1.00 0.00 C ATOM 841 CG GLU A 54 3.163 -5.070 9.077 1.00 0.00 C ATOM 842 CD GLU A 54 4.320 -6.049 9.040 1.00 0.00 C ATOM 843 OE1 GLU A 54 4.216 -7.117 9.678 1.00 0.00 O ATOM 844 OE2 GLU A 54 5.333 -5.749 8.372 1.00 0.00 O ATOM 0 H GLU A 54 1.571 -3.655 6.194 1.00 0.00 H new ATOM 0 HA GLU A 54 3.836 -5.411 6.654 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.371 -4.563 8.027 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.658 -6.286 8.167 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.547 -4.055 8.978 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.670 -5.132 10.047 1.00 0.00 H new