USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 377 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -126:sc= -1.57 (180deg=-2.44!) USER MOD Single : A 12 ASN : amide:sc= -0.0441 K(o=-0.044,f=-0.83) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0017 K(o=-0.0017,f=-1.2) USER MOD Single : A 17 SER OG : rot 77:sc= 0.709 USER MOD Single : A 19 THR OG1 : rot -51:sc= 0.251 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 163:sc= -1.58 (180deg=-3.1!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -150:sc= -0.908 (180deg=-1.79!) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= -0.367 (180deg=-0.464) USER MOD Single : A 44 LYS NZ :NH3+ -159:sc= -0.0926 (180deg=-0.521) USER MOD Single : A 46 THR OG1 : rot -62:sc= 1.02 USER MOD Single : A 47 SER OG : rot 108:sc= 0.0856 USER MOD Single : A 48 LYS NZ :NH3+ 157:sc= -0.026 (180deg=-0.264) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.670 -13.995 35.870 1.00 0.00 N ATOM 2 CA ALA A 1 22.457 -13.345 36.957 1.00 0.00 C ATOM 3 C ALA A 1 23.683 -12.652 36.376 1.00 0.00 C ATOM 4 O ALA A 1 24.611 -13.306 35.898 1.00 0.00 O ATOM 5 CB ALA A 1 22.898 -14.378 38.000 1.00 0.00 C ATOM 0 H1 ALA A 1 20.836 -14.464 36.278 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.362 -13.275 35.186 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.262 -14.700 35.387 1.00 0.00 H new ATOM 0 HA ALA A 1 21.820 -12.606 37.442 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.471 -13.882 38.784 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.019 -14.852 38.437 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.518 -15.136 37.522 1.00 0.00 H new ATOM 13 N GLU A 2 23.680 -11.324 36.418 1.00 0.00 N ATOM 14 CA GLU A 2 24.793 -10.537 35.896 1.00 0.00 C ATOM 15 C GLU A 2 25.090 -10.928 34.455 1.00 0.00 C ATOM 16 O GLU A 2 25.811 -11.893 34.202 1.00 0.00 O ATOM 17 CB GLU A 2 26.033 -10.754 36.757 1.00 0.00 C ATOM 18 CG GLU A 2 26.683 -9.427 37.134 1.00 0.00 C ATOM 19 CD GLU A 2 25.870 -8.732 38.219 1.00 0.00 C ATOM 20 OE1 GLU A 2 25.676 -9.335 39.296 1.00 0.00 O ATOM 21 OE2 GLU A 2 25.431 -7.585 37.991 1.00 0.00 O ATOM 0 H GLU A 2 22.919 -10.769 36.808 1.00 0.00 H new ATOM 0 HA GLU A 2 24.517 -9.483 35.923 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.760 -11.298 37.661 1.00 0.00 H new ATOM 0 HB3 GLU A 2 26.750 -11.373 36.217 1.00 0.00 H new ATOM 0 HG2 GLU A 2 27.700 -9.599 37.486 1.00 0.00 H new ATOM 0 HG3 GLU A 2 26.754 -8.786 36.255 1.00 0.00 H new ATOM 28 N GLY A 3 24.534 -10.173 33.513 1.00 0.00 N ATOM 29 CA GLY A 3 24.743 -10.443 32.097 1.00 0.00 C ATOM 30 C GLY A 3 23.659 -9.785 31.251 1.00 0.00 C ATOM 31 O GLY A 3 22.501 -10.200 31.277 1.00 0.00 O ATOM 0 H GLY A 3 23.936 -9.370 33.706 1.00 0.00 H new ATOM 0 HA2 GLY A 3 25.722 -10.073 31.793 1.00 0.00 H new ATOM 0 HA3 GLY A 3 24.742 -11.519 31.924 1.00 0.00 H new ATOM 35 N ASP A 4 24.045 -8.759 30.500 1.00 0.00 N ATOM 36 CA ASP A 4 23.117 -8.043 29.640 1.00 0.00 C ATOM 37 C ASP A 4 23.212 -8.566 28.214 1.00 0.00 C ATOM 38 O ASP A 4 22.357 -9.328 27.763 1.00 0.00 O ATOM 39 CB ASP A 4 23.398 -6.536 29.673 1.00 0.00 C ATOM 40 CG ASP A 4 24.872 -6.223 29.930 1.00 0.00 C ATOM 41 OD1 ASP A 4 25.735 -6.852 29.283 1.00 0.00 O ATOM 42 OD2 ASP A 4 25.156 -5.351 30.777 1.00 0.00 O ATOM 0 H ASP A 4 25.001 -8.405 30.472 1.00 0.00 H new ATOM 0 HA ASP A 4 22.106 -8.211 30.011 1.00 0.00 H new ATOM 0 HB2 ASP A 4 23.095 -6.092 28.725 1.00 0.00 H new ATOM 0 HB3 ASP A 4 22.790 -6.073 30.450 1.00 0.00 H new ATOM 47 N ASP A 5 24.260 -8.159 27.510 1.00 0.00 N ATOM 48 CA ASP A 5 24.476 -8.590 26.135 1.00 0.00 C ATOM 49 C ASP A 5 25.791 -8.031 25.600 1.00 0.00 C ATOM 50 O ASP A 5 25.796 -7.091 24.806 1.00 0.00 O ATOM 51 CB ASP A 5 23.318 -8.132 25.252 1.00 0.00 C ATOM 52 CG ASP A 5 23.201 -9.033 24.030 1.00 0.00 C ATOM 53 OD1 ASP A 5 24.194 -9.154 23.283 1.00 0.00 O ATOM 54 OD2 ASP A 5 22.117 -9.619 23.824 1.00 0.00 O ATOM 0 H ASP A 5 24.976 -7.529 27.870 1.00 0.00 H new ATOM 0 HA ASP A 5 24.527 -9.679 26.118 1.00 0.00 H new ATOM 0 HB2 ASP A 5 22.388 -8.154 25.819 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.476 -7.100 24.938 1.00 0.00 H new ATOM 59 N PRO A 6 26.926 -8.605 26.036 1.00 0.00 N ATOM 60 CA PRO A 6 28.257 -8.172 25.610 1.00 0.00 C ATOM 61 C PRO A 6 28.744 -8.915 24.368 1.00 0.00 C ATOM 62 O PRO A 6 29.923 -8.855 24.024 1.00 0.00 O ATOM 63 CB PRO A 6 29.129 -8.510 26.810 1.00 0.00 C ATOM 64 CG PRO A 6 28.424 -9.620 27.536 1.00 0.00 C ATOM 65 CD PRO A 6 27.018 -9.723 26.982 1.00 0.00 C ATOM 0 HA PRO A 6 28.276 -7.119 25.331 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.124 -8.822 26.493 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.257 -7.641 27.456 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.956 -10.562 27.402 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.398 -9.419 28.607 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.853 -10.680 26.486 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.271 -9.640 27.771 1.00 0.00 H new ATOM 73 N ALA A 7 27.834 -9.622 23.702 1.00 0.00 N ATOM 74 CA ALA A 7 28.179 -10.382 22.504 1.00 0.00 C ATOM 75 C ALA A 7 27.850 -9.584 21.249 1.00 0.00 C ATOM 76 O ALA A 7 27.214 -10.099 20.328 1.00 0.00 O ATOM 77 CB ALA A 7 27.420 -11.706 22.493 1.00 0.00 C ATOM 0 H ALA A 7 26.852 -9.684 23.972 1.00 0.00 H new ATOM 0 HA ALA A 7 29.251 -10.582 22.516 1.00 0.00 H new ATOM 0 HB1 ALA A 7 27.682 -12.268 21.597 1.00 0.00 H new ATOM 0 HB2 ALA A 7 27.688 -12.286 23.376 1.00 0.00 H new ATOM 0 HB3 ALA A 7 26.348 -11.511 22.498 1.00 0.00 H new ATOM 83 N LYS A 8 28.302 -8.327 21.215 1.00 0.00 N ATOM 84 CA LYS A 8 28.088 -7.432 20.090 1.00 0.00 C ATOM 85 C LYS A 8 26.740 -7.666 19.426 1.00 0.00 C ATOM 86 O LYS A 8 26.652 -8.247 18.344 1.00 0.00 O ATOM 87 CB LYS A 8 29.165 -7.623 19.066 1.00 0.00 C ATOM 88 CG LYS A 8 30.516 -8.032 19.674 1.00 0.00 C ATOM 89 CD LYS A 8 31.513 -8.498 18.599 1.00 0.00 C ATOM 90 CE LYS A 8 30.862 -9.383 17.527 1.00 0.00 C ATOM 91 NZ LYS A 8 29.961 -10.405 18.134 1.00 0.00 N ATOM 0 H LYS A 8 28.831 -7.905 21.978 1.00 0.00 H new ATOM 0 HA LYS A 8 28.111 -6.415 20.482 1.00 0.00 H new ATOM 0 HB2 LYS A 8 28.849 -8.386 18.354 1.00 0.00 H new ATOM 0 HB3 LYS A 8 29.292 -6.697 18.505 1.00 0.00 H new ATOM 0 HG2 LYS A 8 30.939 -7.188 20.219 1.00 0.00 H new ATOM 0 HG3 LYS A 8 30.361 -8.833 20.397 1.00 0.00 H new ATOM 0 HD2 LYS A 8 31.959 -7.626 18.121 1.00 0.00 H new ATOM 0 HD3 LYS A 8 32.323 -9.050 19.076 1.00 0.00 H new ATOM 0 HE2 LYS A 8 30.294 -8.760 16.836 1.00 0.00 H new ATOM 0 HE3 LYS A 8 31.637 -9.880 16.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 30.234 -11.351 17.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 30.042 -10.368 19.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 28.978 -10.210 17.856 1.00 0.00 H new ATOM 105 N ALA A 9 25.705 -7.211 20.086 1.00 0.00 N ATOM 106 CA ALA A 9 24.341 -7.355 19.591 1.00 0.00 C ATOM 107 C ALA A 9 23.973 -6.183 18.688 1.00 0.00 C ATOM 108 O ALA A 9 23.665 -6.369 17.510 1.00 0.00 O ATOM 109 CB ALA A 9 23.368 -7.435 20.764 1.00 0.00 C ATOM 0 H ALA A 9 25.774 -6.729 20.982 1.00 0.00 H new ATOM 0 HA ALA A 9 24.277 -8.274 19.009 1.00 0.00 H new ATOM 0 HB1 ALA A 9 22.351 -7.542 20.387 1.00 0.00 H new ATOM 0 HB2 ALA A 9 23.617 -8.295 21.385 1.00 0.00 H new ATOM 0 HB3 ALA A 9 23.440 -6.525 21.359 1.00 0.00 H new ATOM 115 N ALA A 10 24.000 -4.976 19.244 1.00 0.00 N ATOM 116 CA ALA A 10 23.663 -3.773 18.485 1.00 0.00 C ATOM 117 C ALA A 10 24.740 -3.471 17.450 1.00 0.00 C ATOM 118 O ALA A 10 24.438 -3.100 16.315 1.00 0.00 O ATOM 119 CB ALA A 10 23.505 -2.585 19.430 1.00 0.00 C ATOM 0 H ALA A 10 24.252 -4.803 20.217 1.00 0.00 H new ATOM 0 HA ALA A 10 22.720 -3.947 17.966 1.00 0.00 H new ATOM 0 HB1 ALA A 10 23.254 -1.694 18.855 1.00 0.00 H new ATOM 0 HB2 ALA A 10 22.708 -2.792 20.145 1.00 0.00 H new ATOM 0 HB3 ALA A 10 24.440 -2.420 19.966 1.00 0.00 H new ATOM 125 N PHE A 11 25.998 -3.628 17.848 1.00 0.00 N ATOM 126 CA PHE A 11 27.123 -3.368 16.952 1.00 0.00 C ATOM 127 C PHE A 11 27.037 -4.259 15.720 1.00 0.00 C ATOM 128 O PHE A 11 27.432 -3.860 14.625 1.00 0.00 O ATOM 129 CB PHE A 11 28.446 -3.609 17.676 1.00 0.00 C ATOM 130 CG PHE A 11 29.481 -2.541 17.379 1.00 0.00 C ATOM 131 CD1 PHE A 11 29.377 -1.291 17.980 1.00 0.00 C ATOM 132 CD2 PHE A 11 30.534 -2.798 16.507 1.00 0.00 C ATOM 133 CE1 PHE A 11 30.319 -0.311 17.711 1.00 0.00 C ATOM 134 CE2 PHE A 11 31.472 -1.814 16.243 1.00 0.00 C ATOM 135 CZ PHE A 11 31.365 -0.573 16.844 1.00 0.00 C ATOM 0 H PHE A 11 26.266 -3.934 18.784 1.00 0.00 H new ATOM 0 HA PHE A 11 27.078 -2.325 16.637 1.00 0.00 H new ATOM 0 HB2 PHE A 11 28.266 -3.645 18.750 1.00 0.00 H new ATOM 0 HB3 PHE A 11 28.842 -4.582 17.386 1.00 0.00 H new ATOM 0 HD1 PHE A 11 28.561 -1.084 18.657 1.00 0.00 H new ATOM 0 HD2 PHE A 11 30.620 -3.766 16.035 1.00 0.00 H new ATOM 0 HE1 PHE A 11 30.237 0.659 18.179 1.00 0.00 H new ATOM 0 HE2 PHE A 11 32.289 -2.016 15.566 1.00 0.00 H new ATOM 0 HZ PHE A 11 32.098 0.192 16.636 1.00 0.00 H new ATOM 145 N ASN A 12 26.519 -5.469 15.906 1.00 0.00 N ATOM 146 CA ASN A 12 26.381 -6.422 14.809 1.00 0.00 C ATOM 147 C ASN A 12 25.081 -6.181 14.052 1.00 0.00 C ATOM 148 O ASN A 12 24.965 -6.528 12.876 1.00 0.00 O ATOM 149 CB ASN A 12 26.407 -7.848 15.352 1.00 0.00 C ATOM 150 CG ASN A 12 26.789 -8.825 14.248 1.00 0.00 C ATOM 151 OD1 ASN A 12 27.701 -8.566 13.463 1.00 0.00 O ATOM 152 ND2 ASN A 12 26.087 -9.950 14.185 1.00 0.00 N ATOM 0 H ASN A 12 26.187 -5.814 16.807 1.00 0.00 H new ATOM 0 HA ASN A 12 27.216 -6.283 14.122 1.00 0.00 H new ATOM 0 HB2 ASN A 12 27.120 -7.919 16.173 1.00 0.00 H new ATOM 0 HB3 ASN A 12 25.429 -8.109 15.756 1.00 0.00 H new ATOM 0 HD21 ASN A 12 26.295 -10.641 13.465 1.00 0.00 H new ATOM 0 HD22 ASN A 12 25.339 -10.123 14.857 1.00 0.00 H new ATOM 159 N SER A 13 24.104 -5.588 14.731 1.00 0.00 N ATOM 160 CA SER A 13 22.809 -5.304 14.120 1.00 0.00 C ATOM 161 C SER A 13 22.844 -3.961 13.401 1.00 0.00 C ATOM 162 O SER A 13 22.123 -3.748 12.427 1.00 0.00 O ATOM 163 CB SER A 13 21.717 -5.287 15.187 1.00 0.00 C ATOM 164 OG SER A 13 20.571 -5.992 14.740 1.00 0.00 O ATOM 0 H SER A 13 24.184 -5.295 15.705 1.00 0.00 H new ATOM 0 HA SER A 13 22.590 -6.088 13.395 1.00 0.00 H new ATOM 0 HB2 SER A 13 22.092 -5.737 16.106 1.00 0.00 H new ATOM 0 HB3 SER A 13 21.448 -4.257 15.423 1.00 0.00 H new ATOM 0 HG SER A 13 19.882 -5.972 15.437 1.00 0.00 H new ATOM 170 N LEU A 14 23.684 -3.058 13.892 1.00 0.00 N ATOM 171 CA LEU A 14 23.813 -1.729 13.306 1.00 0.00 C ATOM 172 C LEU A 14 24.356 -1.816 11.882 1.00 0.00 C ATOM 173 O LEU A 14 23.914 -1.086 10.996 1.00 0.00 O ATOM 174 CB LEU A 14 24.743 -0.875 14.164 1.00 0.00 C ATOM 175 CG LEU A 14 24.916 0.540 13.570 1.00 0.00 C ATOM 176 CD1 LEU A 14 23.745 1.450 13.966 1.00 0.00 C ATOM 177 CD2 LEU A 14 26.241 1.186 14.003 1.00 0.00 C ATOM 0 H LEU A 14 24.288 -3.222 14.697 1.00 0.00 H new ATOM 0 HA LEU A 14 22.826 -1.268 13.271 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.342 -0.800 15.175 1.00 0.00 H new ATOM 0 HB3 LEU A 14 25.716 -1.360 14.242 1.00 0.00 H new ATOM 0 HG LEU A 14 24.931 0.426 12.486 1.00 0.00 H new ATOM 0 HD11 LEU A 14 23.892 2.440 13.535 1.00 0.00 H new ATOM 0 HD12 LEU A 14 22.813 1.026 13.593 1.00 0.00 H new ATOM 0 HD13 LEU A 14 23.698 1.531 15.052 1.00 0.00 H new ATOM 0 HD21 LEU A 14 26.322 2.180 13.563 1.00 0.00 H new ATOM 0 HD22 LEU A 14 26.268 1.267 15.090 1.00 0.00 H new ATOM 0 HD23 LEU A 14 27.074 0.570 13.664 1.00 0.00 H new ATOM 189 N GLN A 15 25.322 -2.705 11.671 1.00 0.00 N ATOM 190 CA GLN A 15 25.930 -2.877 10.355 1.00 0.00 C ATOM 191 C GLN A 15 24.945 -3.534 9.392 1.00 0.00 C ATOM 192 O GLN A 15 24.784 -3.087 8.256 1.00 0.00 O ATOM 193 CB GLN A 15 27.206 -3.717 10.482 1.00 0.00 C ATOM 194 CG GLN A 15 27.732 -4.187 9.125 1.00 0.00 C ATOM 195 CD GLN A 15 28.974 -5.048 9.311 1.00 0.00 C ATOM 196 OE1 GLN A 15 29.206 -5.599 10.387 1.00 0.00 O ATOM 197 NE2 GLN A 15 29.777 -5.161 8.260 1.00 0.00 N ATOM 0 H GLN A 15 25.701 -3.317 12.394 1.00 0.00 H new ATOM 0 HA GLN A 15 26.191 -1.898 9.953 1.00 0.00 H new ATOM 0 HB2 GLN A 15 27.976 -3.130 10.984 1.00 0.00 H new ATOM 0 HB3 GLN A 15 27.006 -4.584 11.111 1.00 0.00 H new ATOM 0 HG2 GLN A 15 26.961 -4.756 8.605 1.00 0.00 H new ATOM 0 HG3 GLN A 15 27.968 -3.326 8.500 1.00 0.00 H new ATOM 0 HE21 GLN A 15 29.545 -4.686 7.387 1.00 0.00 H new ATOM 0 HE22 GLN A 15 30.626 -5.722 8.325 1.00 0.00 H new ATOM 206 N ALA A 16 24.288 -4.592 9.850 1.00 0.00 N ATOM 207 CA ALA A 16 23.318 -5.305 9.022 1.00 0.00 C ATOM 208 C ALA A 16 22.283 -4.341 8.458 1.00 0.00 C ATOM 209 O ALA A 16 21.663 -4.613 7.429 1.00 0.00 O ATOM 210 CB ALA A 16 22.631 -6.395 9.839 1.00 0.00 C ATOM 0 H ALA A 16 24.407 -4.976 10.787 1.00 0.00 H new ATOM 0 HA ALA A 16 23.848 -5.768 8.190 1.00 0.00 H new ATOM 0 HB1 ALA A 16 21.910 -6.920 9.212 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.377 -7.101 10.204 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.114 -5.944 10.686 1.00 0.00 H new ATOM 216 N SER A 17 22.106 -3.214 9.132 1.00 0.00 N ATOM 217 CA SER A 17 21.151 -2.199 8.701 1.00 0.00 C ATOM 218 C SER A 17 21.862 -1.117 7.898 1.00 0.00 C ATOM 219 O SER A 17 21.431 -0.756 6.804 1.00 0.00 O ATOM 220 CB SER A 17 20.470 -1.579 9.915 1.00 0.00 C ATOM 221 OG SER A 17 20.009 -2.597 10.792 1.00 0.00 O ATOM 0 H SER A 17 22.614 -2.977 9.984 1.00 0.00 H new ATOM 0 HA SER A 17 20.397 -2.670 8.070 1.00 0.00 H new ATOM 0 HB2 SER A 17 21.168 -0.926 10.439 1.00 0.00 H new ATOM 0 HB3 SER A 17 19.633 -0.959 9.594 1.00 0.00 H new ATOM 0 HG SER A 17 20.765 -2.957 11.301 1.00 0.00 H new ATOM 227 N ALA A 18 22.958 -0.606 8.449 1.00 0.00 N ATOM 228 CA ALA A 18 23.740 0.433 7.787 1.00 0.00 C ATOM 229 C ALA A 18 24.867 -0.191 6.981 1.00 0.00 C ATOM 230 O ALA A 18 26.026 0.204 7.102 1.00 0.00 O ATOM 231 CB ALA A 18 24.317 1.389 8.820 1.00 0.00 C ATOM 0 H ALA A 18 23.326 -0.895 9.355 1.00 0.00 H new ATOM 0 HA ALA A 18 23.085 0.986 7.113 1.00 0.00 H new ATOM 0 HB1 ALA A 18 24.899 2.161 8.316 1.00 0.00 H new ATOM 0 HB2 ALA A 18 23.505 1.854 9.379 1.00 0.00 H new ATOM 0 HB3 ALA A 18 24.961 0.838 9.506 1.00 0.00 H new ATOM 237 N THR A 19 24.516 -1.171 6.159 1.00 0.00 N ATOM 238 CA THR A 19 25.498 -1.862 5.326 1.00 0.00 C ATOM 239 C THR A 19 25.633 -1.185 3.963 1.00 0.00 C ATOM 240 O THR A 19 26.084 -1.803 2.999 1.00 0.00 O ATOM 241 CB THR A 19 25.112 -3.338 5.160 1.00 0.00 C ATOM 242 OG1 THR A 19 26.238 -4.077 4.709 1.00 0.00 O ATOM 243 CG2 THR A 19 23.947 -3.523 4.177 1.00 0.00 C ATOM 0 H THR A 19 23.559 -1.507 6.049 1.00 0.00 H new ATOM 0 HA THR A 19 26.466 -1.809 5.825 1.00 0.00 H new ATOM 0 HB THR A 19 24.785 -3.706 6.133 1.00 0.00 H new ATOM 0 HG1 THR A 19 26.629 -3.633 3.928 1.00 0.00 H new ATOM 0 HG21 THR A 19 23.708 -4.583 4.091 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.074 -2.983 4.542 1.00 0.00 H new ATOM 0 HG23 THR A 19 24.231 -3.135 3.199 1.00 0.00 H new ATOM 251 N GLU A 20 25.240 0.082 3.887 1.00 0.00 N ATOM 252 CA GLU A 20 25.320 0.832 2.643 1.00 0.00 C ATOM 253 C GLU A 20 26.641 1.583 2.541 1.00 0.00 C ATOM 254 O GLU A 20 27.045 2.006 1.460 1.00 0.00 O ATOM 255 CB GLU A 20 24.152 1.812 2.559 1.00 0.00 C ATOM 256 CG GLU A 20 23.319 1.588 1.301 1.00 0.00 C ATOM 257 CD GLU A 20 22.871 0.135 1.213 1.00 0.00 C ATOM 258 OE1 GLU A 20 22.980 -0.586 2.228 1.00 0.00 O ATOM 259 OE2 GLU A 20 22.412 -0.282 0.128 1.00 0.00 O ATOM 0 H GLU A 20 24.863 0.610 4.674 1.00 0.00 H new ATOM 0 HA GLU A 20 25.266 0.129 1.811 1.00 0.00 H new ATOM 0 HB2 GLU A 20 23.519 1.701 3.439 1.00 0.00 H new ATOM 0 HB3 GLU A 20 24.532 2.833 2.567 1.00 0.00 H new ATOM 0 HG2 GLU A 20 22.448 2.244 1.312 1.00 0.00 H new ATOM 0 HG3 GLU A 20 23.903 1.849 0.419 1.00 0.00 H new ATOM 266 N TYR A 21 27.306 1.752 3.674 1.00 0.00 N ATOM 267 CA TYR A 21 28.581 2.458 3.714 1.00 0.00 C ATOM 268 C TYR A 21 29.734 1.506 4.034 1.00 0.00 C ATOM 269 O TYR A 21 30.888 1.801 3.725 1.00 0.00 O ATOM 270 CB TYR A 21 28.521 3.576 4.754 1.00 0.00 C ATOM 271 CG TYR A 21 27.539 4.665 4.390 1.00 0.00 C ATOM 272 CD1 TYR A 21 27.901 5.656 3.491 1.00 0.00 C ATOM 273 CD2 TYR A 21 26.271 4.681 4.955 1.00 0.00 C ATOM 274 CE1 TYR A 21 27.002 6.654 3.158 1.00 0.00 C ATOM 275 CE2 TYR A 21 25.375 5.682 4.618 1.00 0.00 C ATOM 276 CZ TYR A 21 25.745 6.663 3.723 1.00 0.00 C ATOM 277 OH TYR A 21 24.852 7.656 3.390 1.00 0.00 O ATOM 0 H TYR A 21 26.985 1.410 4.580 1.00 0.00 H new ATOM 0 HA TYR A 21 28.764 2.887 2.729 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.245 3.153 5.720 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.513 4.012 4.869 1.00 0.00 H new ATOM 0 HD1 TYR A 21 28.887 5.649 3.050 1.00 0.00 H new ATOM 0 HD2 TYR A 21 25.983 3.913 5.657 1.00 0.00 H new ATOM 0 HE1 TYR A 21 27.285 7.425 2.456 1.00 0.00 H new ATOM 0 HE2 TYR A 21 24.388 5.694 5.056 1.00 0.00 H new ATOM 0 HH TYR A 21 24.012 7.516 3.875 1.00 0.00 H new ATOM 287 N ILE A 22 29.426 0.365 4.650 1.00 0.00 N ATOM 288 CA ILE A 22 30.451 -0.614 4.997 1.00 0.00 C ATOM 289 C ILE A 22 30.600 -1.637 3.881 1.00 0.00 C ATOM 290 O ILE A 22 30.271 -2.811 4.049 1.00 0.00 O ATOM 291 CB ILE A 22 30.094 -1.335 6.301 1.00 0.00 C ATOM 292 CG1 ILE A 22 29.698 -0.338 7.438 1.00 0.00 C ATOM 293 CG2 ILE A 22 31.249 -2.259 6.733 1.00 0.00 C ATOM 294 CD1 ILE A 22 29.802 -0.978 8.827 1.00 0.00 C ATOM 0 H ILE A 22 28.479 0.098 4.917 1.00 0.00 H new ATOM 0 HA ILE A 22 31.393 -0.083 5.132 1.00 0.00 H new ATOM 0 HB ILE A 22 29.214 -1.949 6.112 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.345 0.538 7.393 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.678 0.011 7.275 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.982 -2.765 7.661 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.433 -3.000 5.955 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.150 -1.666 6.889 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.518 -0.249 9.586 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.135 -1.838 8.882 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.828 -1.303 9.002 1.00 0.00 H new ATOM 306 N GLY A 23 31.099 -1.184 2.745 1.00 0.00 N ATOM 307 CA GLY A 23 31.299 -2.053 1.591 1.00 0.00 C ATOM 308 C GLY A 23 32.037 -1.314 0.482 1.00 0.00 C ATOM 309 O GLY A 23 33.089 -1.755 0.022 1.00 0.00 O ATOM 0 H GLY A 23 31.376 -0.214 2.593 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.867 -2.935 1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.335 -2.404 1.222 1.00 0.00 H new ATOM 313 N TYR A 24 31.475 -0.188 0.057 1.00 0.00 N ATOM 314 CA TYR A 24 32.072 0.620 -1.001 1.00 0.00 C ATOM 315 C TYR A 24 33.264 1.404 -0.467 1.00 0.00 C ATOM 316 O TYR A 24 34.173 1.756 -1.217 1.00 0.00 O ATOM 317 CB TYR A 24 31.028 1.578 -1.568 1.00 0.00 C ATOM 318 CG TYR A 24 29.669 0.924 -1.727 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.448 0.040 -2.773 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.641 1.197 -0.830 1.00 0.00 C ATOM 321 CE1 TYR A 24 28.212 -0.565 -2.922 1.00 0.00 C ATOM 322 CE2 TYR A 24 27.406 0.587 -0.986 1.00 0.00 C ATOM 323 CZ TYR A 24 27.199 -0.289 -2.029 1.00 0.00 C ATOM 324 OH TYR A 24 25.972 -0.891 -2.182 1.00 0.00 O ATOM 0 H TYR A 24 30.603 0.188 0.430 1.00 0.00 H new ATOM 0 HA TYR A 24 32.422 -0.042 -1.793 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.937 2.443 -0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.366 1.948 -2.536 1.00 0.00 H new ATOM 0 HD1 TYR A 24 30.242 -0.177 -3.472 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.805 1.884 -0.013 1.00 0.00 H new ATOM 0 HE1 TYR A 24 28.042 -1.253 -3.737 1.00 0.00 H new ATOM 0 HE2 TYR A 24 26.607 0.798 -0.291 1.00 0.00 H new ATOM 0 HH TYR A 24 25.369 -0.591 -1.470 1.00 0.00 H new ATOM 334 N ALA A 25 33.255 1.672 0.834 1.00 0.00 N ATOM 335 CA ALA A 25 34.339 2.414 1.469 1.00 0.00 C ATOM 336 C ALA A 25 35.628 1.600 1.447 1.00 0.00 C ATOM 337 O ALA A 25 36.723 2.156 1.513 1.00 0.00 O ATOM 338 CB ALA A 25 33.964 2.753 2.908 1.00 0.00 C ATOM 0 H ALA A 25 32.510 1.387 1.470 1.00 0.00 H new ATOM 0 HA ALA A 25 34.500 3.337 0.913 1.00 0.00 H new ATOM 0 HB1 ALA A 25 34.778 3.307 3.375 1.00 0.00 H new ATOM 0 HB2 ALA A 25 33.060 3.362 2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.785 1.833 3.464 1.00 0.00 H new ATOM 344 N TRP A 26 35.492 0.279 1.351 1.00 0.00 N ATOM 345 CA TRP A 26 36.650 -0.610 1.320 1.00 0.00 C ATOM 346 C TRP A 26 37.350 -0.515 -0.028 1.00 0.00 C ATOM 347 O TRP A 26 38.564 -0.320 -0.096 1.00 0.00 O ATOM 348 CB TRP A 26 36.217 -2.051 1.584 1.00 0.00 C ATOM 349 CG TRP A 26 36.691 -2.564 2.910 1.00 0.00 C ATOM 350 CD1 TRP A 26 36.011 -2.517 4.096 1.00 0.00 C ATOM 351 CD2 TRP A 26 37.953 -3.207 3.190 1.00 0.00 C ATOM 352 NE1 TRP A 26 36.783 -3.090 5.068 1.00 0.00 N ATOM 353 CE2 TRP A 26 37.969 -3.519 4.555 1.00 0.00 C ATOM 354 CE3 TRP A 26 39.067 -3.544 2.420 1.00 0.00 C ATOM 355 CZ2 TRP A 26 39.047 -4.149 5.155 1.00 0.00 C ATOM 356 CZ3 TRP A 26 40.152 -4.175 3.013 1.00 0.00 C ATOM 357 CH2 TRP A 26 40.143 -4.474 4.370 1.00 0.00 C ATOM 0 H TRP A 26 34.592 -0.198 1.293 1.00 0.00 H new ATOM 0 HA TRP A 26 37.346 -0.303 2.101 1.00 0.00 H new ATOM 0 HB2 TRP A 26 35.130 -2.112 1.543 1.00 0.00 H new ATOM 0 HB3 TRP A 26 36.603 -2.693 0.792 1.00 0.00 H new ATOM 0 HD1 TRP A 26 35.027 -2.097 4.241 1.00 0.00 H new ATOM 0 HE1 TRP A 26 36.508 -3.184 6.046 1.00 0.00 H new ATOM 0 HE3 TRP A 26 39.085 -3.314 1.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 39.034 -4.382 6.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 41.012 -4.436 2.414 1.00 0.00 H new ATOM 0 HH2 TRP A 26 40.996 -4.963 4.817 1.00 0.00 H new ATOM 368 N ALA A 27 36.579 -0.649 -1.102 1.00 0.00 N ATOM 369 CA ALA A 27 37.126 -0.575 -2.452 1.00 0.00 C ATOM 370 C ALA A 27 37.937 0.703 -2.621 1.00 0.00 C ATOM 371 O ALA A 27 38.935 0.726 -3.340 1.00 0.00 O ATOM 372 CB ALA A 27 35.996 -0.616 -3.477 1.00 0.00 C ATOM 0 H ALA A 27 35.572 -0.810 -1.064 1.00 0.00 H new ATOM 0 HA ALA A 27 37.781 -1.431 -2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 27 36.414 -0.560 -4.482 1.00 0.00 H new ATOM 0 HB2 ALA A 27 35.439 -1.546 -3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.327 0.229 -3.315 1.00 0.00 H new ATOM 378 N MET A 28 37.499 1.766 -1.954 1.00 0.00 N ATOM 379 CA MET A 28 38.168 3.048 -2.021 1.00 0.00 C ATOM 380 C MET A 28 39.441 3.022 -1.184 1.00 0.00 C ATOM 381 O MET A 28 40.495 3.484 -1.621 1.00 0.00 O ATOM 382 CB MET A 28 37.219 4.125 -1.502 1.00 0.00 C ATOM 383 CG MET A 28 37.295 5.408 -2.319 1.00 0.00 C ATOM 384 SD MET A 28 37.024 5.145 -4.082 1.00 0.00 S ATOM 385 CE MET A 28 35.828 3.800 -4.048 1.00 0.00 C ATOM 0 H MET A 28 36.673 1.757 -1.356 1.00 0.00 H new ATOM 0 HA MET A 28 38.442 3.265 -3.053 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.197 3.745 -1.521 1.00 0.00 H new ATOM 0 HB3 MET A 28 37.458 4.345 -0.462 1.00 0.00 H new ATOM 0 HG2 MET A 28 36.553 6.113 -1.945 1.00 0.00 H new ATOM 0 HG3 MET A 28 38.273 5.867 -2.173 1.00 0.00 H new ATOM 0 HE1 MET A 28 35.338 3.724 -5.019 1.00 0.00 H new ATOM 0 HE2 MET A 28 36.340 2.864 -3.826 1.00 0.00 H new ATOM 0 HE3 MET A 28 35.081 3.997 -3.279 1.00 0.00 H new ATOM 395 N VAL A 29 39.336 2.476 0.025 1.00 0.00 N ATOM 396 CA VAL A 29 40.473 2.383 0.929 1.00 0.00 C ATOM 397 C VAL A 29 41.605 1.602 0.270 1.00 0.00 C ATOM 398 O VAL A 29 42.756 2.040 0.273 1.00 0.00 O ATOM 399 CB VAL A 29 40.039 1.702 2.225 1.00 0.00 C ATOM 400 CG1 VAL A 29 41.232 1.481 3.146 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.969 2.531 2.932 1.00 0.00 C ATOM 0 H VAL A 29 38.469 2.090 0.400 1.00 0.00 H new ATOM 0 HA VAL A 29 40.835 3.385 1.158 1.00 0.00 H new ATOM 0 HB VAL A 29 39.616 0.729 1.973 1.00 0.00 H new ATOM 0 HG11 VAL A 29 40.899 0.995 4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 29 41.966 0.849 2.646 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.687 2.441 3.389 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.671 2.031 3.854 1.00 0.00 H new ATOM 0 HG22 VAL A 29 39.369 3.517 3.167 1.00 0.00 H new ATOM 0 HG23 VAL A 29 38.102 2.637 2.280 1.00 0.00 H new ATOM 411 N VAL A 30 41.273 0.443 -0.292 1.00 0.00 N ATOM 412 CA VAL A 30 42.261 -0.399 -0.952 1.00 0.00 C ATOM 413 C VAL A 30 43.097 0.426 -1.933 1.00 0.00 C ATOM 414 O VAL A 30 44.289 0.174 -2.115 1.00 0.00 O ATOM 415 CB VAL A 30 41.552 -1.569 -1.649 1.00 0.00 C ATOM 416 CG1 VAL A 30 41.128 -1.216 -3.072 1.00 0.00 C ATOM 417 CG2 VAL A 30 42.445 -2.802 -1.649 1.00 0.00 C ATOM 0 H VAL A 30 40.325 0.067 -0.302 1.00 0.00 H new ATOM 0 HA VAL A 30 42.947 -0.809 -0.211 1.00 0.00 H new ATOM 0 HB VAL A 30 40.644 -1.785 -1.085 1.00 0.00 H new ATOM 0 HG11 VAL A 30 40.631 -2.073 -3.527 1.00 0.00 H new ATOM 0 HG12 VAL A 30 40.442 -0.369 -3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 30 42.008 -0.954 -3.659 1.00 0.00 H new ATOM 0 HG21 VAL A 30 41.930 -3.624 -2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 30 43.371 -2.580 -2.179 1.00 0.00 H new ATOM 0 HG23 VAL A 30 42.674 -3.086 -0.622 1.00 0.00 H new ATOM 427 N VAL A 31 42.463 1.416 -2.553 1.00 0.00 N ATOM 428 CA VAL A 31 43.132 2.283 -3.506 1.00 0.00 C ATOM 429 C VAL A 31 44.045 3.267 -2.781 1.00 0.00 C ATOM 430 O VAL A 31 45.005 3.779 -3.357 1.00 0.00 O ATOM 431 CB VAL A 31 42.080 3.025 -4.329 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.717 4.114 -5.181 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.308 2.045 -5.210 1.00 0.00 C ATOM 0 H VAL A 31 41.478 1.636 -2.408 1.00 0.00 H new ATOM 0 HA VAL A 31 43.751 1.683 -4.173 1.00 0.00 H new ATOM 0 HB VAL A 31 41.385 3.501 -3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 31 41.944 4.625 -5.756 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.223 4.832 -4.535 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.440 3.666 -5.863 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.562 2.588 -5.791 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.999 1.542 -5.887 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.811 1.305 -4.582 1.00 0.00 H new ATOM 443 N ILE A 32 43.739 3.525 -1.518 1.00 0.00 N ATOM 444 CA ILE A 32 44.529 4.449 -0.710 1.00 0.00 C ATOM 445 C ILE A 32 45.637 3.700 0.019 1.00 0.00 C ATOM 446 O ILE A 32 46.787 4.139 0.038 1.00 0.00 O ATOM 447 CB ILE A 32 43.632 5.166 0.295 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.460 5.834 -0.420 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.429 6.199 1.086 1.00 0.00 C ATOM 450 CD1 ILE A 32 41.499 6.476 0.576 1.00 0.00 C ATOM 0 H ILE A 32 42.948 3.108 -1.028 1.00 0.00 H new ATOM 0 HA ILE A 32 44.983 5.189 -1.369 1.00 0.00 H new ATOM 0 HB ILE A 32 43.239 4.427 0.993 1.00 0.00 H new ATOM 0 HG12 ILE A 32 42.835 6.592 -1.108 1.00 0.00 H new ATOM 0 HG13 ILE A 32 41.927 5.095 -1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.772 6.699 1.797 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.235 5.702 1.625 1.00 0.00 H new ATOM 0 HG23 ILE A 32 44.850 6.935 0.402 1.00 0.00 H new ATOM 0 HD11 ILE A 32 40.675 6.944 0.037 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.107 5.712 1.247 1.00 0.00 H new ATOM 0 HD13 ILE A 32 42.028 7.232 1.157 1.00 0.00 H new ATOM 462 N VAL A 33 45.286 2.564 0.614 1.00 0.00 N ATOM 463 CA VAL A 33 46.241 1.749 1.333 1.00 0.00 C ATOM 464 C VAL A 33 47.193 1.080 0.347 1.00 0.00 C ATOM 465 O VAL A 33 48.400 1.019 0.579 1.00 0.00 O ATOM 466 CB VAL A 33 45.475 0.710 2.151 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.412 -0.344 2.711 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.699 1.386 3.278 1.00 0.00 C ATOM 0 H VAL A 33 44.337 2.190 0.608 1.00 0.00 H new ATOM 0 HA VAL A 33 46.836 2.365 2.007 1.00 0.00 H new ATOM 0 HB VAL A 33 44.767 0.213 1.487 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.840 -1.070 3.288 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.920 -0.852 1.891 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.151 0.132 3.356 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.159 0.632 3.851 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.393 1.912 3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.990 2.098 2.855 1.00 0.00 H new ATOM 478 N GLY A 34 46.643 0.589 -0.760 1.00 0.00 N ATOM 479 CA GLY A 34 47.446 -0.065 -1.787 1.00 0.00 C ATOM 480 C GLY A 34 48.615 0.822 -2.189 1.00 0.00 C ATOM 481 O GLY A 34 49.678 0.331 -2.571 1.00 0.00 O ATOM 0 H GLY A 34 45.645 0.632 -0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 34 47.817 -1.020 -1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 34 46.828 -0.281 -2.659 1.00 0.00 H new ATOM 485 N ALA A 35 48.414 2.131 -2.091 1.00 0.00 N ATOM 486 CA ALA A 35 49.454 3.093 -2.435 1.00 0.00 C ATOM 487 C ALA A 35 50.654 2.910 -1.514 1.00 0.00 C ATOM 488 O ALA A 35 51.788 3.197 -1.893 1.00 0.00 O ATOM 489 CB ALA A 35 48.915 4.515 -2.312 1.00 0.00 C ATOM 0 H ALA A 35 47.539 2.551 -1.776 1.00 0.00 H new ATOM 0 HA ALA A 35 49.766 2.923 -3.465 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.700 5.225 -2.571 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.071 4.644 -2.989 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.589 4.693 -1.287 1.00 0.00 H new ATOM 495 N THR A 36 50.393 2.428 -0.302 1.00 0.00 N ATOM 496 CA THR A 36 51.452 2.201 0.676 1.00 0.00 C ATOM 497 C THR A 36 52.284 0.986 0.276 1.00 0.00 C ATOM 498 O THR A 36 53.490 0.940 0.516 1.00 0.00 O ATOM 499 CB THR A 36 50.843 2.027 2.080 1.00 0.00 C ATOM 500 OG1 THR A 36 51.777 2.445 3.062 1.00 0.00 O ATOM 501 CG2 THR A 36 50.415 0.581 2.356 1.00 0.00 C ATOM 0 H THR A 36 49.458 2.187 0.026 1.00 0.00 H new ATOM 0 HA THR A 36 52.114 3.067 0.700 1.00 0.00 H new ATOM 0 HB THR A 36 49.947 2.646 2.125 1.00 0.00 H new ATOM 0 HG1 THR A 36 51.386 2.335 3.954 1.00 0.00 H new ATOM 0 HG21 THR A 36 49.992 0.512 3.358 1.00 0.00 H new ATOM 0 HG22 THR A 36 49.666 0.277 1.625 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.282 -0.076 2.282 1.00 0.00 H new ATOM 509 N ILE A 37 51.629 0.007 -0.339 1.00 0.00 N ATOM 510 CA ILE A 37 52.303 -1.209 -0.778 1.00 0.00 C ATOM 511 C ILE A 37 53.342 -0.870 -1.840 1.00 0.00 C ATOM 512 O ILE A 37 54.352 -1.560 -1.978 1.00 0.00 O ATOM 513 CB ILE A 37 51.278 -2.199 -1.332 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.300 -2.609 -0.234 1.00 0.00 C ATOM 515 CG2 ILE A 37 51.972 -3.426 -1.921 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.376 -3.739 -0.688 1.00 0.00 C ATOM 0 H ILE A 37 50.630 0.032 -0.545 1.00 0.00 H new ATOM 0 HA ILE A 37 52.808 -1.668 0.072 1.00 0.00 H new ATOM 0 HB ILE A 37 50.722 -1.711 -2.132 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.856 -2.927 0.648 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.702 -1.747 0.060 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.223 -4.116 -2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.634 -3.116 -2.730 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.555 -3.922 -1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.696 -4.001 0.123 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.800 -3.412 -1.554 1.00 0.00 H new ATOM 0 HD13 ILE A 37 49.972 -4.611 -0.957 1.00 0.00 H new ATOM 528 N GLY A 38 53.090 0.203 -2.583 1.00 0.00 N ATOM 529 CA GLY A 38 54.006 0.643 -3.629 1.00 0.00 C ATOM 530 C GLY A 38 55.255 1.260 -3.023 1.00 0.00 C ATOM 531 O GLY A 38 56.341 1.180 -3.596 1.00 0.00 O ATOM 0 H GLY A 38 52.258 0.784 -2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.281 -0.203 -4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.510 1.370 -4.272 1.00 0.00 H new ATOM 535 N ILE A 39 55.097 1.864 -1.851 1.00 0.00 N ATOM 536 CA ILE A 39 56.222 2.486 -1.159 1.00 0.00 C ATOM 537 C ILE A 39 56.861 1.474 -0.229 1.00 0.00 C ATOM 538 O ILE A 39 58.084 1.399 -0.112 1.00 0.00 O ATOM 539 CB ILE A 39 55.771 3.704 -0.350 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.597 4.434 -1.000 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.925 4.671 -0.162 1.00 0.00 C ATOM 542 CD1 ILE A 39 54.847 4.757 -2.473 1.00 0.00 C ATOM 0 H ILE A 39 54.205 1.937 -1.361 1.00 0.00 H new ATOM 0 HA ILE A 39 56.942 2.819 -1.906 1.00 0.00 H new ATOM 0 HB ILE A 39 55.437 3.332 0.618 1.00 0.00 H new ATOM 0 HG12 ILE A 39 53.700 3.821 -0.914 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.404 5.359 -0.457 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.588 5.532 0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.735 4.172 0.370 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.282 5.005 -1.136 1.00 0.00 H new ATOM 0 HD11 ILE A 39 53.981 5.275 -2.884 1.00 0.00 H new ATOM 0 HD12 ILE A 39 55.727 5.394 -2.561 1.00 0.00 H new ATOM 0 HD13 ILE A 39 55.012 3.832 -3.025 1.00 0.00 H new ATOM 554 N LYS A 40 56.016 0.693 0.427 1.00 0.00 N ATOM 555 CA LYS A 40 56.471 -0.328 1.351 1.00 0.00 C ATOM 556 C LYS A 40 57.355 -1.328 0.623 1.00 0.00 C ATOM 557 O LYS A 40 58.405 -1.731 1.126 1.00 0.00 O ATOM 558 CB LYS A 40 55.266 -1.031 1.959 1.00 0.00 C ATOM 559 CG LYS A 40 55.566 -1.519 3.363 1.00 0.00 C ATOM 560 CD LYS A 40 54.955 -0.580 4.400 1.00 0.00 C ATOM 561 CE LYS A 40 55.888 0.589 4.735 1.00 0.00 C ATOM 562 NZ LYS A 40 57.306 0.142 4.861 1.00 0.00 N ATOM 0 H LYS A 40 55.002 0.750 0.333 1.00 0.00 H new ATOM 0 HA LYS A 40 57.054 0.134 2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.417 -0.348 1.982 1.00 0.00 H new ATOM 0 HB3 LYS A 40 54.979 -1.875 1.331 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.169 -2.525 3.497 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.644 -1.580 3.510 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.008 -0.192 4.025 1.00 0.00 H new ATOM 0 HD3 LYS A 40 54.733 -1.139 5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.813 1.349 3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.569 1.054 5.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 57.804 0.753 5.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.331 -0.842 5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 57.773 0.203 3.934 1.00 0.00 H new ATOM 576 N LEU A 41 56.926 -1.717 -0.572 1.00 0.00 N ATOM 577 CA LEU A 41 57.678 -2.664 -1.387 1.00 0.00 C ATOM 578 C LEU A 41 59.053 -2.093 -1.711 1.00 0.00 C ATOM 579 O LEU A 41 60.058 -2.804 -1.676 1.00 0.00 O ATOM 580 CB LEU A 41 56.913 -2.955 -2.676 1.00 0.00 C ATOM 581 CG LEU A 41 55.843 -4.030 -2.461 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.063 -4.268 -3.751 1.00 0.00 C ATOM 583 CD2 LEU A 41 56.458 -5.341 -1.962 1.00 0.00 C ATOM 0 H LEU A 41 56.059 -1.390 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 41 57.805 -3.593 -0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.444 -2.040 -3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.609 -3.282 -3.448 1.00 0.00 H new ATOM 0 HG LEU A 41 55.158 -3.669 -1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 41 54.306 -5.034 -3.583 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.579 -3.342 -4.060 1.00 0.00 H new ATOM 0 HD13 LEU A 41 55.746 -4.598 -4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 41 55.671 -6.081 -1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 41 57.175 -5.709 -2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 41 56.967 -5.166 -1.014 1.00 0.00 H new ATOM 595 N PHE A 42 59.088 -0.801 -2.025 1.00 0.00 N ATOM 596 CA PHE A 42 60.333 -0.118 -2.355 1.00 0.00 C ATOM 597 C PHE A 42 61.317 -0.211 -1.194 1.00 0.00 C ATOM 598 O PHE A 42 62.483 -0.559 -1.381 1.00 0.00 O ATOM 599 CB PHE A 42 60.043 1.344 -2.673 1.00 0.00 C ATOM 600 CG PHE A 42 61.277 2.111 -3.073 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.785 1.985 -4.354 1.00 0.00 C ATOM 602 CD2 PHE A 42 61.905 2.938 -2.156 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.920 2.687 -4.721 1.00 0.00 C ATOM 604 CE2 PHE A 42 63.041 3.640 -2.522 1.00 0.00 C ATOM 605 CZ PHE A 42 63.549 3.515 -3.804 1.00 0.00 C ATOM 0 H PHE A 42 58.262 -0.204 -2.058 1.00 0.00 H new ATOM 0 HA PHE A 42 60.779 -0.598 -3.226 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.311 1.397 -3.479 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.593 1.818 -1.801 1.00 0.00 H new ATOM 0 HD1 PHE A 42 61.296 1.339 -5.068 1.00 0.00 H new ATOM 0 HD2 PHE A 42 61.509 3.035 -1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 42 63.315 2.590 -5.721 1.00 0.00 H new ATOM 0 HE2 PHE A 42 63.531 4.285 -1.808 1.00 0.00 H new ATOM 0 HZ PHE A 42 64.435 4.062 -4.090 1.00 0.00 H new ATOM 615 N LYS A 43 60.838 0.115 0.000 1.00 0.00 N ATOM 616 CA LYS A 43 61.660 0.088 1.204 1.00 0.00 C ATOM 617 C LYS A 43 62.278 -1.288 1.439 1.00 0.00 C ATOM 618 O LYS A 43 63.244 -1.419 2.190 1.00 0.00 O ATOM 619 CB LYS A 43 60.800 0.486 2.388 1.00 0.00 C ATOM 620 CG LYS A 43 60.418 1.958 2.266 1.00 0.00 C ATOM 621 CD LYS A 43 61.065 2.817 3.368 1.00 0.00 C ATOM 622 CE LYS A 43 60.848 4.323 3.159 1.00 0.00 C ATOM 623 NZ LYS A 43 60.365 4.637 1.782 1.00 0.00 N ATOM 0 H LYS A 43 59.873 0.404 0.161 1.00 0.00 H new ATOM 0 HA LYS A 43 62.483 0.792 1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 43 59.903 -0.132 2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.342 0.316 3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.724 2.332 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.334 2.056 2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 43 60.654 2.527 4.335 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.135 2.611 3.401 1.00 0.00 H new ATOM 0 HE2 LYS A 43 60.125 4.689 3.888 1.00 0.00 H new ATOM 0 HE3 LYS A 43 61.783 4.852 3.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.297 5.668 1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 61.033 4.252 1.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.428 4.210 1.637 1.00 0.00 H new ATOM 637 N LYS A 44 61.718 -2.315 0.804 1.00 0.00 N ATOM 638 CA LYS A 44 62.221 -3.678 0.962 1.00 0.00 C ATOM 639 C LYS A 44 63.233 -4.007 -0.128 1.00 0.00 C ATOM 640 O LYS A 44 64.344 -4.456 0.157 1.00 0.00 O ATOM 641 CB LYS A 44 61.057 -4.668 0.915 1.00 0.00 C ATOM 642 CG LYS A 44 61.515 -6.108 1.166 1.00 0.00 C ATOM 643 CD LYS A 44 61.803 -6.840 -0.169 1.00 0.00 C ATOM 644 CE LYS A 44 60.574 -6.809 -1.088 1.00 0.00 C ATOM 645 NZ LYS A 44 59.326 -7.105 -0.328 1.00 0.00 N ATOM 0 H LYS A 44 60.918 -2.230 0.177 1.00 0.00 H new ATOM 0 HA LYS A 44 62.720 -3.756 1.928 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.314 -4.389 1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 44 60.569 -4.608 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 44 62.413 -6.105 1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 44 60.747 -6.646 1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 44 62.649 -6.370 -0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 44 62.086 -7.873 0.032 1.00 0.00 H new ATOM 0 HE2 LYS A 44 60.493 -5.829 -1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 44 60.697 -7.538 -1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 58.587 -7.426 -0.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 59.515 -7.850 0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 59.005 -6.245 0.160 1.00 0.00 H new ATOM 659 N PHE A 45 62.843 -3.782 -1.376 1.00 0.00 N ATOM 660 CA PHE A 45 63.710 -4.051 -2.514 1.00 0.00 C ATOM 661 C PHE A 45 64.923 -3.135 -2.486 1.00 0.00 C ATOM 662 O PHE A 45 65.991 -3.486 -2.989 1.00 0.00 O ATOM 663 CB PHE A 45 62.941 -3.828 -3.811 1.00 0.00 C ATOM 664 CG PHE A 45 62.263 -5.089 -4.328 1.00 0.00 C ATOM 665 CD1 PHE A 45 63.011 -6.065 -4.986 1.00 0.00 C ATOM 666 CD2 PHE A 45 60.895 -5.283 -4.146 1.00 0.00 C ATOM 667 CE1 PHE A 45 62.396 -7.213 -5.456 1.00 0.00 C ATOM 668 CE2 PHE A 45 60.289 -6.435 -4.620 1.00 0.00 C ATOM 669 CZ PHE A 45 61.038 -7.398 -5.273 1.00 0.00 C ATOM 0 H PHE A 45 61.926 -3.412 -1.626 1.00 0.00 H new ATOM 0 HA PHE A 45 64.045 -5.087 -2.458 1.00 0.00 H new ATOM 0 HB2 PHE A 45 62.187 -3.057 -3.651 1.00 0.00 H new ATOM 0 HB3 PHE A 45 63.625 -3.452 -4.572 1.00 0.00 H new ATOM 0 HD1 PHE A 45 64.072 -5.925 -5.129 1.00 0.00 H new ATOM 0 HD2 PHE A 45 60.307 -4.535 -3.635 1.00 0.00 H new ATOM 0 HE1 PHE A 45 62.978 -7.966 -5.967 1.00 0.00 H new ATOM 0 HE2 PHE A 45 59.228 -6.582 -4.479 1.00 0.00 H new ATOM 0 HZ PHE A 45 60.561 -8.295 -5.640 1.00 0.00 H new ATOM 679 N THR A 46 64.751 -1.952 -1.912 1.00 0.00 N ATOM 680 CA THR A 46 65.821 -0.975 -1.834 1.00 0.00 C ATOM 681 C THR A 46 66.637 -1.134 -0.552 1.00 0.00 C ATOM 682 O THR A 46 67.635 -0.438 -0.360 1.00 0.00 O ATOM 683 CB THR A 46 65.217 0.419 -1.904 1.00 0.00 C ATOM 684 OG1 THR A 46 64.469 0.686 -0.728 1.00 0.00 O ATOM 685 CG2 THR A 46 64.326 0.557 -3.135 1.00 0.00 C ATOM 0 H THR A 46 63.873 -1.647 -1.492 1.00 0.00 H new ATOM 0 HA THR A 46 66.501 -1.133 -2.671 1.00 0.00 H new ATOM 0 HB THR A 46 66.028 1.144 -1.981 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.724 0.052 -0.663 1.00 0.00 H new ATOM 0 HG21 THR A 46 63.903 1.561 -3.167 1.00 0.00 H new ATOM 0 HG22 THR A 46 64.918 0.383 -4.034 1.00 0.00 H new ATOM 0 HG23 THR A 46 63.520 -0.175 -3.084 1.00 0.00 H new ATOM 693 N SER A 47 66.221 -2.046 0.324 1.00 0.00 N ATOM 694 CA SER A 47 66.933 -2.277 1.575 1.00 0.00 C ATOM 695 C SER A 47 67.956 -3.394 1.403 1.00 0.00 C ATOM 696 O SER A 47 69.117 -3.248 1.785 1.00 0.00 O ATOM 697 CB SER A 47 65.946 -2.635 2.683 1.00 0.00 C ATOM 698 OG SER A 47 65.867 -1.581 3.632 1.00 0.00 O ATOM 0 H SER A 47 65.398 -2.634 0.190 1.00 0.00 H new ATOM 0 HA SER A 47 67.458 -1.363 1.852 1.00 0.00 H new ATOM 0 HB2 SER A 47 64.961 -2.823 2.255 1.00 0.00 H new ATOM 0 HB3 SER A 47 66.260 -3.555 3.176 1.00 0.00 H new ATOM 0 HG SER A 47 65.006 -1.122 3.540 1.00 0.00 H new ATOM 704 N LYS A 48 67.518 -4.508 0.825 1.00 0.00 N ATOM 705 CA LYS A 48 68.388 -5.653 0.599 1.00 0.00 C ATOM 706 C LYS A 48 69.646 -5.234 -0.119 1.00 0.00 C ATOM 707 O LYS A 48 70.726 -5.776 0.115 1.00 0.00 O ATOM 708 CB LYS A 48 67.675 -6.700 -0.251 1.00 0.00 C ATOM 709 CG LYS A 48 67.422 -6.215 -1.680 1.00 0.00 C ATOM 710 CD LYS A 48 68.627 -6.479 -2.579 1.00 0.00 C ATOM 711 CE LYS A 48 68.231 -7.290 -3.810 1.00 0.00 C ATOM 712 NZ LYS A 48 67.208 -6.575 -4.624 1.00 0.00 N ATOM 0 H LYS A 48 66.559 -4.641 0.503 1.00 0.00 H new ATOM 0 HA LYS A 48 68.644 -6.072 1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.274 -7.610 -0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 48 66.725 -6.958 0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 48 66.545 -6.719 -2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 48 67.201 -5.148 -1.670 1.00 0.00 H new ATOM 0 HD2 LYS A 48 69.066 -5.531 -2.891 1.00 0.00 H new ATOM 0 HD3 LYS A 48 69.392 -7.015 -2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 48 69.114 -7.484 -4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 48 67.839 -8.259 -3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 67.239 -6.923 -5.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 66.264 -6.748 -4.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 67.407 -5.554 -4.613 1.00 0.00 H new ATOM 726 N ALA A 49 69.485 -4.300 -1.037 1.00 0.00 N ATOM 727 CA ALA A 49 70.583 -3.842 -1.842 1.00 0.00 C ATOM 728 C ALA A 49 71.791 -3.484 -0.983 1.00 0.00 C ATOM 729 O ALA A 49 71.666 -3.270 0.223 1.00 0.00 O ATOM 730 CB ALA A 49 70.156 -2.641 -2.682 1.00 0.00 C ATOM 0 H ALA A 49 68.594 -3.846 -1.239 1.00 0.00 H new ATOM 0 HA ALA A 49 70.875 -4.656 -2.506 1.00 0.00 H new ATOM 0 HB1 ALA A 49 70.997 -2.303 -3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 49 69.331 -2.928 -3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 49 69.835 -1.833 -2.025 1.00 0.00 H new ATOM 736 N SER A 50 72.959 -3.421 -1.613 1.00 0.00 N ATOM 737 CA SER A 50 74.194 -3.089 -0.912 1.00 0.00 C ATOM 738 C SER A 50 74.044 -1.760 -0.181 1.00 0.00 C ATOM 739 O SER A 50 74.996 -1.356 0.520 1.00 0.00 O ATOM 740 CB SER A 50 75.349 -3.010 -1.903 1.00 0.00 C ATOM 741 OG SER A 50 76.565 -3.397 -1.277 1.00 0.00 O ATOM 742 OXT SER A 50 72.976 -1.127 -0.312 1.00 0.00 O ATOM 0 H SER A 50 73.076 -3.596 -2.611 1.00 0.00 H new ATOM 0 HA SER A 50 74.404 -3.870 -0.181 1.00 0.00 H new ATOM 0 HB2 SER A 50 75.149 -3.658 -2.756 1.00 0.00 H new ATOM 0 HB3 SER A 50 75.438 -1.994 -2.288 1.00 0.00 H new ATOM 0 HG SER A 50 77.298 -3.343 -1.925 1.00 0.00 H new TER 748 SER A 50