USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 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+ -128:sc= 0.0848 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -132:sc= -0.705 (180deg=-1.38!) USER MOD Single : A 12 ASN : amide:sc= -0.435 K(o=-0.44,f=-3.1!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0572 K(o=-0.057,f=-1.1) USER MOD Single : A 17 SER OG : rot -48:sc= 0.584 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0079 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 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 177:sc= -0.721 (180deg=-0.936) USER MOD Single : A 43 LYS NZ :NH3+ -160:sc= -1.39! (180deg=-1.94!) USER MOD Single : A 44 LYS NZ :NH3+ -128:sc= -1.3! (180deg=-1.74!) USER MOD Single : A 46 THR OG1 : rot -107:sc= 1.02 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 33.955 15.888 27.772 1.00 0.00 N ATOM 2 CA ALA A 1 32.979 14.786 28.007 1.00 0.00 C ATOM 3 C ALA A 1 33.311 14.069 29.310 1.00 0.00 C ATOM 4 O ALA A 1 34.002 14.614 30.170 1.00 0.00 O ATOM 5 CB ALA A 1 33.000 13.787 26.843 1.00 0.00 C ATOM 0 H1 ALA A 1 33.441 16.773 27.588 1.00 0.00 H new ATOM 0 H2 ALA A 1 34.556 16.004 28.613 1.00 0.00 H new ATOM 0 H3 ALA A 1 34.549 15.656 26.951 1.00 0.00 H new ATOM 0 HA ALA A 1 31.980 15.217 28.076 1.00 0.00 H new ATOM 0 HB1 ALA A 1 32.281 12.991 27.034 1.00 0.00 H new ATOM 0 HB2 ALA A 1 32.736 14.300 25.918 1.00 0.00 H new ATOM 0 HB3 ALA A 1 33.998 13.359 26.748 1.00 0.00 H new ATOM 13 N GLU A 2 32.818 12.843 29.452 1.00 0.00 N ATOM 14 CA GLU A 2 33.063 12.051 30.649 1.00 0.00 C ATOM 15 C GLU A 2 32.300 10.736 30.578 1.00 0.00 C ATOM 16 O GLU A 2 31.104 10.715 30.289 1.00 0.00 O ATOM 17 CB GLU A 2 32.644 12.834 31.890 1.00 0.00 C ATOM 18 CG GLU A 2 31.257 13.447 31.717 1.00 0.00 C ATOM 19 CD GLU A 2 30.974 14.433 32.843 1.00 0.00 C ATOM 20 OE1 GLU A 2 31.907 15.163 33.241 1.00 0.00 O ATOM 21 OE2 GLU A 2 29.824 14.473 33.325 1.00 0.00 O ATOM 0 H GLU A 2 32.245 12.376 28.749 1.00 0.00 H new ATOM 0 HA GLU A 2 34.129 11.833 30.712 1.00 0.00 H new ATOM 0 HB2 GLU A 2 32.646 12.174 32.757 1.00 0.00 H new ATOM 0 HB3 GLU A 2 33.370 13.622 32.088 1.00 0.00 H new ATOM 0 HG2 GLU A 2 31.193 13.955 30.755 1.00 0.00 H new ATOM 0 HG3 GLU A 2 30.502 12.661 31.714 1.00 0.00 H new ATOM 28 N GLY A 3 33.001 9.636 30.838 1.00 0.00 N ATOM 29 CA GLY A 3 32.392 8.313 30.800 1.00 0.00 C ATOM 30 C GLY A 3 32.105 7.897 29.363 1.00 0.00 C ATOM 31 O GLY A 3 32.406 8.633 28.424 1.00 0.00 O ATOM 0 H GLY A 3 33.992 9.636 31.077 1.00 0.00 H new ATOM 0 HA2 GLY A 3 33.056 7.587 31.269 1.00 0.00 H new ATOM 0 HA3 GLY A 3 31.466 8.316 31.375 1.00 0.00 H new ATOM 35 N ASP A 4 31.522 6.715 29.196 1.00 0.00 N ATOM 36 CA ASP A 4 31.195 6.203 27.869 1.00 0.00 C ATOM 37 C ASP A 4 29.690 6.246 27.640 1.00 0.00 C ATOM 38 O ASP A 4 29.104 5.295 27.124 1.00 0.00 O ATOM 39 CB ASP A 4 31.705 4.773 27.723 1.00 0.00 C ATOM 40 CG ASP A 4 31.862 4.418 26.251 1.00 0.00 C ATOM 41 OD1 ASP A 4 32.503 5.197 25.515 1.00 0.00 O ATOM 42 OD2 ASP A 4 31.344 3.360 25.834 1.00 0.00 O ATOM 0 H ASP A 4 31.266 6.093 29.963 1.00 0.00 H new ATOM 0 HA ASP A 4 31.679 6.832 27.122 1.00 0.00 H new ATOM 0 HB2 ASP A 4 32.662 4.667 28.234 1.00 0.00 H new ATOM 0 HB3 ASP A 4 31.010 4.081 28.199 1.00 0.00 H new ATOM 47 N ASP A 5 29.070 7.357 28.023 1.00 0.00 N ATOM 48 CA ASP A 5 27.633 7.530 27.857 1.00 0.00 C ATOM 49 C ASP A 5 27.210 8.927 28.298 1.00 0.00 C ATOM 50 O ASP A 5 26.697 9.110 29.403 1.00 0.00 O ATOM 51 CB ASP A 5 26.882 6.477 28.667 1.00 0.00 C ATOM 52 CG ASP A 5 25.382 6.612 28.445 1.00 0.00 C ATOM 53 OD1 ASP A 5 24.861 5.985 27.497 1.00 0.00 O ATOM 54 OD2 ASP A 5 24.730 7.344 29.218 1.00 0.00 O ATOM 0 H ASP A 5 29.543 8.153 28.452 1.00 0.00 H new ATOM 0 HA ASP A 5 27.388 7.409 26.802 1.00 0.00 H new ATOM 0 HB2 ASP A 5 27.212 5.480 28.375 1.00 0.00 H new ATOM 0 HB3 ASP A 5 27.112 6.591 29.726 1.00 0.00 H new ATOM 59 N PRO A 6 27.421 9.934 27.433 1.00 0.00 N ATOM 60 CA PRO A 6 27.062 11.324 27.727 1.00 0.00 C ATOM 61 C PRO A 6 25.602 11.637 27.404 1.00 0.00 C ATOM 62 O PRO A 6 25.129 12.743 27.670 1.00 0.00 O ATOM 63 CB PRO A 6 27.991 12.129 26.828 1.00 0.00 C ATOM 64 CG PRO A 6 28.345 11.224 25.687 1.00 0.00 C ATOM 65 CD PRO A 6 28.024 9.804 26.099 1.00 0.00 C ATOM 0 HA PRO A 6 27.169 11.552 28.788 1.00 0.00 H new ATOM 0 HB2 PRO A 6 27.501 13.035 26.471 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.884 12.442 27.369 1.00 0.00 H new ATOM 0 HG2 PRO A 6 27.782 11.498 24.795 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.402 11.319 25.439 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.336 9.333 25.397 1.00 0.00 H new ATOM 0 HD3 PRO A 6 28.922 9.187 26.128 1.00 0.00 H new ATOM 73 N ALA A 7 24.898 10.664 26.817 1.00 0.00 N ATOM 74 CA ALA A 7 23.488 10.817 26.436 1.00 0.00 C ATOM 75 C ALA A 7 23.384 11.450 25.055 1.00 0.00 C ATOM 76 O ALA A 7 22.665 10.955 24.188 1.00 0.00 O ATOM 77 CB ALA A 7 22.726 11.663 27.460 1.00 0.00 C ATOM 0 H ALA A 7 25.288 9.749 26.592 1.00 0.00 H new ATOM 0 HA ALA A 7 23.036 9.826 26.412 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.685 11.759 27.151 1.00 0.00 H new ATOM 0 HB2 ALA A 7 22.772 11.181 28.436 1.00 0.00 H new ATOM 0 HB3 ALA A 7 23.178 12.653 27.523 1.00 0.00 H new ATOM 83 N LYS A 8 24.111 12.543 24.854 1.00 0.00 N ATOM 84 CA LYS A 8 24.109 13.244 23.580 1.00 0.00 C ATOM 85 C LYS A 8 24.681 12.348 22.487 1.00 0.00 C ATOM 86 O LYS A 8 24.192 12.338 21.357 1.00 0.00 O ATOM 87 CB LYS A 8 24.911 14.544 23.704 1.00 0.00 C ATOM 88 CG LYS A 8 26.429 14.308 23.656 1.00 0.00 C ATOM 89 CD LYS A 8 27.212 15.629 23.555 1.00 0.00 C ATOM 90 CE LYS A 8 26.560 16.642 22.600 1.00 0.00 C ATOM 91 NZ LYS A 8 26.240 16.027 21.279 1.00 0.00 N ATOM 0 H LYS A 8 24.712 12.963 25.563 1.00 0.00 H new ATOM 0 HA LYS A 8 23.084 13.496 23.307 1.00 0.00 H new ATOM 0 HB2 LYS A 8 24.626 15.221 22.898 1.00 0.00 H new ATOM 0 HB3 LYS A 8 24.653 15.038 24.641 1.00 0.00 H new ATOM 0 HG2 LYS A 8 26.741 13.768 24.550 1.00 0.00 H new ATOM 0 HG3 LYS A 8 26.671 13.676 22.802 1.00 0.00 H new ATOM 0 HD2 LYS A 8 27.293 16.073 24.547 1.00 0.00 H new ATOM 0 HD3 LYS A 8 28.226 15.419 23.216 1.00 0.00 H new ATOM 0 HE2 LYS A 8 25.647 17.032 23.051 1.00 0.00 H new ATOM 0 HE3 LYS A 8 27.231 17.489 22.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 26.580 16.646 20.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 26.705 15.100 21.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 25.211 15.905 21.193 1.00 0.00 H new ATOM 105 N ALA A 9 25.719 11.592 22.833 1.00 0.00 N ATOM 106 CA ALA A 9 26.356 10.689 21.884 1.00 0.00 C ATOM 107 C ALA A 9 25.376 9.603 21.463 1.00 0.00 C ATOM 108 O ALA A 9 25.430 9.105 20.339 1.00 0.00 O ATOM 109 CB ALA A 9 27.594 10.058 22.513 1.00 0.00 C ATOM 0 H ALA A 9 26.136 11.588 23.764 1.00 0.00 H new ATOM 0 HA ALA A 9 26.657 11.256 21.003 1.00 0.00 H new ATOM 0 HB1 ALA A 9 28.063 9.385 21.796 1.00 0.00 H new ATOM 0 HB2 ALA A 9 28.300 10.841 22.791 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.305 9.497 23.402 1.00 0.00 H new ATOM 115 N ALA A 10 24.476 9.244 22.373 1.00 0.00 N ATOM 116 CA ALA A 10 23.474 8.221 22.094 1.00 0.00 C ATOM 117 C ALA A 10 22.458 8.750 21.091 1.00 0.00 C ATOM 118 O ALA A 10 22.129 8.079 20.113 1.00 0.00 O ATOM 119 CB ALA A 10 22.771 7.813 23.386 1.00 0.00 C ATOM 0 H ALA A 10 24.420 9.646 23.309 1.00 0.00 H new ATOM 0 HA ALA A 10 23.968 7.347 21.670 1.00 0.00 H new ATOM 0 HB1 ALA A 10 22.025 7.049 23.168 1.00 0.00 H new ATOM 0 HB2 ALA A 10 23.503 7.415 24.089 1.00 0.00 H new ATOM 0 HB3 ALA A 10 22.282 8.683 23.825 1.00 0.00 H new ATOM 125 N PHE A 11 21.971 9.962 21.338 1.00 0.00 N ATOM 126 CA PHE A 11 20.997 10.591 20.454 1.00 0.00 C ATOM 127 C PHE A 11 21.610 10.814 19.079 1.00 0.00 C ATOM 128 O PHE A 11 20.920 10.753 18.061 1.00 0.00 O ATOM 129 CB PHE A 11 20.540 11.921 21.045 1.00 0.00 C ATOM 130 CG PHE A 11 19.104 12.258 20.690 1.00 0.00 C ATOM 131 CD1 PHE A 11 18.798 12.768 19.433 1.00 0.00 C ATOM 132 CD2 PHE A 11 18.083 12.060 21.616 1.00 0.00 C ATOM 133 CE1 PHE A 11 17.488 13.077 19.107 1.00 0.00 C ATOM 134 CE2 PHE A 11 16.776 12.372 21.285 1.00 0.00 C ATOM 135 CZ PHE A 11 16.479 12.880 20.032 1.00 0.00 C ATOM 0 H PHE A 11 22.236 10.528 22.144 1.00 0.00 H new ATOM 0 HA PHE A 11 20.133 9.934 20.353 1.00 0.00 H new ATOM 0 HB2 PHE A 11 20.643 11.886 22.130 1.00 0.00 H new ATOM 0 HB3 PHE A 11 21.194 12.716 20.688 1.00 0.00 H new ATOM 0 HD1 PHE A 11 19.584 12.924 18.709 1.00 0.00 H new ATOM 0 HD2 PHE A 11 18.311 11.662 22.594 1.00 0.00 H new ATOM 0 HE1 PHE A 11 17.254 13.472 18.129 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.986 12.219 22.006 1.00 0.00 H new ATOM 0 HZ PHE A 11 15.458 13.123 19.777 1.00 0.00 H new ATOM 145 N ASN A 12 22.914 11.067 19.059 1.00 0.00 N ATOM 146 CA ASN A 12 23.634 11.293 17.808 1.00 0.00 C ATOM 147 C ASN A 12 23.996 9.962 17.157 1.00 0.00 C ATOM 148 O ASN A 12 24.194 9.889 15.944 1.00 0.00 O ATOM 149 CB ASN A 12 24.902 12.107 18.066 1.00 0.00 C ATOM 150 CG ASN A 12 24.919 13.361 17.199 1.00 0.00 C ATOM 151 OD1 ASN A 12 23.897 13.756 16.638 1.00 0.00 O ATOM 152 ND2 ASN A 12 26.084 13.991 17.092 1.00 0.00 N ATOM 0 H ASN A 12 23.496 11.121 19.895 1.00 0.00 H new ATOM 0 HA ASN A 12 22.986 11.852 17.133 1.00 0.00 H new ATOM 0 HB2 ASN A 12 24.954 12.385 19.119 1.00 0.00 H new ATOM 0 HB3 ASN A 12 25.781 11.499 17.853 1.00 0.00 H new ATOM 0 HD21 ASN A 12 26.156 14.837 16.527 1.00 0.00 H new ATOM 0 HD22 ASN A 12 26.906 13.628 17.574 1.00 0.00 H new ATOM 159 N SER A 13 24.077 8.910 17.967 1.00 0.00 N ATOM 160 CA SER A 13 24.412 7.577 17.465 1.00 0.00 C ATOM 161 C SER A 13 23.343 7.089 16.499 1.00 0.00 C ATOM 162 O SER A 13 23.602 6.238 15.649 1.00 0.00 O ATOM 163 CB SER A 13 24.528 6.586 18.620 1.00 0.00 C ATOM 164 OG SER A 13 25.537 5.624 18.349 1.00 0.00 O ATOM 0 H SER A 13 23.916 8.953 18.973 1.00 0.00 H new ATOM 0 HA SER A 13 25.368 7.643 16.946 1.00 0.00 H new ATOM 0 HB2 SER A 13 24.763 7.118 19.542 1.00 0.00 H new ATOM 0 HB3 SER A 13 23.572 6.086 18.775 1.00 0.00 H new ATOM 0 HG SER A 13 25.601 4.997 19.099 1.00 0.00 H new ATOM 170 N LEU A 14 22.138 7.630 16.636 1.00 0.00 N ATOM 171 CA LEU A 14 21.026 7.242 15.777 1.00 0.00 C ATOM 172 C LEU A 14 21.181 7.877 14.403 1.00 0.00 C ATOM 173 O LEU A 14 20.911 7.249 13.380 1.00 0.00 O ATOM 174 CB LEU A 14 19.692 7.679 16.385 1.00 0.00 C ATOM 175 CG LEU A 14 19.679 7.544 17.918 1.00 0.00 C ATOM 176 CD1 LEU A 14 18.319 7.952 18.494 1.00 0.00 C ATOM 177 CD2 LEU A 14 20.025 6.114 18.346 1.00 0.00 C ATOM 0 H LEU A 14 21.906 8.338 17.333 1.00 0.00 H new ATOM 0 HA LEU A 14 21.034 6.156 15.683 1.00 0.00 H new ATOM 0 HB2 LEU A 14 19.492 8.715 16.112 1.00 0.00 H new ATOM 0 HB3 LEU A 14 18.888 7.077 15.962 1.00 0.00 H new ATOM 0 HG LEU A 14 20.439 8.218 18.314 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.337 7.847 19.579 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.110 8.989 18.233 1.00 0.00 H new ATOM 0 HD13 LEU A 14 17.541 7.310 18.080 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.009 6.046 19.434 1.00 0.00 H new ATOM 0 HD22 LEU A 14 19.294 5.422 17.928 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.019 5.855 17.981 1.00 0.00 H new ATOM 189 N GLN A 15 21.611 9.133 14.394 1.00 0.00 N ATOM 190 CA GLN A 15 21.801 9.878 13.154 1.00 0.00 C ATOM 191 C GLN A 15 23.125 9.507 12.506 1.00 0.00 C ATOM 192 O GLN A 15 23.268 9.558 11.285 1.00 0.00 O ATOM 193 CB GLN A 15 21.768 11.371 13.450 1.00 0.00 C ATOM 194 CG GLN A 15 21.986 12.193 12.185 1.00 0.00 C ATOM 195 CD GLN A 15 20.809 12.020 11.234 1.00 0.00 C ATOM 196 OE1 GLN A 15 19.680 11.786 11.665 1.00 0.00 O ATOM 197 NE2 GLN A 15 21.070 12.135 9.938 1.00 0.00 N ATOM 0 H GLN A 15 21.836 9.660 15.237 1.00 0.00 H new ATOM 0 HA GLN A 15 20.997 9.625 12.463 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.809 11.634 13.896 1.00 0.00 H new ATOM 0 HB3 GLN A 15 22.538 11.616 14.182 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.103 13.246 12.443 1.00 0.00 H new ATOM 0 HG3 GLN A 15 22.908 11.881 11.694 1.00 0.00 H new ATOM 0 HE21 GLN A 15 22.021 12.330 9.625 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.320 12.029 9.255 1.00 0.00 H new ATOM 206 N ALA A 16 24.091 9.136 13.334 1.00 0.00 N ATOM 207 CA ALA A 16 25.416 8.755 12.849 1.00 0.00 C ATOM 208 C ALA A 16 25.475 7.266 12.512 1.00 0.00 C ATOM 209 O ALA A 16 26.558 6.706 12.346 1.00 0.00 O ATOM 210 CB ALA A 16 26.466 9.087 13.902 1.00 0.00 C ATOM 0 H ALA A 16 23.985 9.090 14.347 1.00 0.00 H new ATOM 0 HA ALA A 16 25.619 9.318 11.938 1.00 0.00 H new ATOM 0 HB1 ALA A 16 27.452 8.801 13.536 1.00 0.00 H new ATOM 0 HB2 ALA A 16 26.451 10.158 14.106 1.00 0.00 H new ATOM 0 HB3 ALA A 16 26.247 8.540 14.819 1.00 0.00 H new ATOM 216 N SER A 17 24.311 6.626 12.407 1.00 0.00 N ATOM 217 CA SER A 17 24.248 5.203 12.085 1.00 0.00 C ATOM 218 C SER A 17 24.011 5.010 10.592 1.00 0.00 C ATOM 219 O SER A 17 23.435 4.008 10.168 1.00 0.00 O ATOM 220 CB SER A 17 23.128 4.541 12.878 1.00 0.00 C ATOM 221 OG SER A 17 23.196 3.128 12.743 1.00 0.00 O ATOM 0 H SER A 17 23.402 7.070 12.540 1.00 0.00 H new ATOM 0 HA SER A 17 25.198 4.740 12.353 1.00 0.00 H new ATOM 0 HB2 SER A 17 23.206 4.817 13.930 1.00 0.00 H new ATOM 0 HB3 SER A 17 22.162 4.901 12.525 1.00 0.00 H new ATOM 0 HG SER A 17 23.303 2.895 11.797 1.00 0.00 H new ATOM 227 N ALA A 18 24.462 5.977 9.798 1.00 0.00 N ATOM 228 CA ALA A 18 24.304 5.920 8.348 1.00 0.00 C ATOM 229 C ALA A 18 25.598 5.465 7.695 1.00 0.00 C ATOM 230 O ALA A 18 26.229 6.213 6.948 1.00 0.00 O ATOM 231 CB ALA A 18 23.911 7.288 7.811 1.00 0.00 C ATOM 0 H ALA A 18 24.941 6.812 10.136 1.00 0.00 H new ATOM 0 HA ALA A 18 23.517 5.204 8.112 1.00 0.00 H new ATOM 0 HB1 ALA A 18 23.796 7.235 6.728 1.00 0.00 H new ATOM 0 HB2 ALA A 18 22.968 7.599 8.261 1.00 0.00 H new ATOM 0 HB3 ALA A 18 24.687 8.012 8.058 1.00 0.00 H new ATOM 237 N THR A 19 25.987 4.233 7.985 1.00 0.00 N ATOM 238 CA THR A 19 27.214 3.662 7.431 1.00 0.00 C ATOM 239 C THR A 19 27.037 3.300 5.956 1.00 0.00 C ATOM 240 O THR A 19 27.989 2.873 5.302 1.00 0.00 O ATOM 241 CB THR A 19 27.618 2.416 8.224 1.00 0.00 C ATOM 242 OG1 THR A 19 26.514 1.530 8.324 1.00 0.00 O ATOM 243 CG2 THR A 19 28.125 2.776 9.625 1.00 0.00 C ATOM 0 H THR A 19 25.472 3.605 8.602 1.00 0.00 H new ATOM 0 HA THR A 19 28.000 4.413 7.508 1.00 0.00 H new ATOM 0 HB THR A 19 28.433 1.929 7.689 1.00 0.00 H new ATOM 0 HG1 THR A 19 26.778 0.734 8.831 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.402 1.866 10.157 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.996 3.426 9.541 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.338 3.292 10.175 1.00 0.00 H new ATOM 251 N GLU A 20 25.826 3.470 5.429 1.00 0.00 N ATOM 252 CA GLU A 20 25.551 3.159 4.031 1.00 0.00 C ATOM 253 C GLU A 20 26.109 4.236 3.107 1.00 0.00 C ATOM 254 O GLU A 20 26.136 4.066 1.887 1.00 0.00 O ATOM 255 CB GLU A 20 24.047 3.026 3.819 1.00 0.00 C ATOM 256 CG GLU A 20 23.704 1.761 3.037 1.00 0.00 C ATOM 257 CD GLU A 20 24.278 0.534 3.734 1.00 0.00 C ATOM 258 OE1 GLU A 20 23.585 -0.039 4.600 1.00 0.00 O ATOM 259 OE2 GLU A 20 25.422 0.148 3.411 1.00 0.00 O ATOM 0 H GLU A 20 25.022 3.821 5.949 1.00 0.00 H new ATOM 0 HA GLU A 20 26.041 2.216 3.789 1.00 0.00 H new ATOM 0 HB2 GLU A 20 23.542 3.006 4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 20 23.675 3.899 3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 20 22.622 1.663 2.947 1.00 0.00 H new ATOM 0 HG3 GLU A 20 24.103 1.832 2.025 1.00 0.00 H new ATOM 266 N TYR A 21 26.553 5.341 3.689 1.00 0.00 N ATOM 267 CA TYR A 21 27.109 6.445 2.914 1.00 0.00 C ATOM 268 C TYR A 21 28.634 6.438 2.985 1.00 0.00 C ATOM 269 O TYR A 21 29.304 6.978 2.105 1.00 0.00 O ATOM 270 CB TYR A 21 26.564 7.775 3.433 1.00 0.00 C ATOM 271 CG TYR A 21 25.212 8.126 2.850 1.00 0.00 C ATOM 272 CD1 TYR A 21 25.127 8.743 1.611 1.00 0.00 C ATOM 273 CD2 TYR A 21 24.053 7.832 3.553 1.00 0.00 C ATOM 274 CE1 TYR A 21 23.888 9.063 1.079 1.00 0.00 C ATOM 275 CE2 TYR A 21 22.817 8.156 3.018 1.00 0.00 C ATOM 276 CZ TYR A 21 22.740 8.769 1.786 1.00 0.00 C ATOM 277 OH TYR A 21 21.511 9.090 1.257 1.00 0.00 O ATOM 0 H TYR A 21 26.540 5.498 4.697 1.00 0.00 H new ATOM 0 HA TYR A 21 26.812 6.321 1.872 1.00 0.00 H new ATOM 0 HB2 TYR A 21 26.485 7.730 4.519 1.00 0.00 H new ATOM 0 HB3 TYR A 21 27.273 8.569 3.197 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.027 8.974 1.060 1.00 0.00 H new ATOM 0 HD2 TYR A 21 24.114 7.350 4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 21 23.821 9.541 0.113 1.00 0.00 H new ATOM 0 HE2 TYR A 21 21.914 7.928 3.566 1.00 0.00 H new ATOM 0 HH TYR A 21 20.805 8.815 1.879 1.00 0.00 H new ATOM 287 N ILE A 22 29.179 5.828 4.034 1.00 0.00 N ATOM 288 CA ILE A 22 30.631 5.761 4.207 1.00 0.00 C ATOM 289 C ILE A 22 31.213 4.546 3.473 1.00 0.00 C ATOM 290 O ILE A 22 32.425 4.465 3.270 1.00 0.00 O ATOM 291 CB ILE A 22 30.977 5.699 5.706 1.00 0.00 C ATOM 292 CG1 ILE A 22 30.569 7.009 6.428 1.00 0.00 C ATOM 293 CG2 ILE A 22 32.469 5.400 5.926 1.00 0.00 C ATOM 294 CD1 ILE A 22 31.579 8.149 6.221 1.00 0.00 C ATOM 0 H ILE A 22 28.643 5.375 4.774 1.00 0.00 H new ATOM 0 HA ILE A 22 31.074 6.659 3.777 1.00 0.00 H new ATOM 0 HB ILE A 22 30.404 4.879 6.139 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.591 7.327 6.066 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.466 6.812 7.495 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.679 5.363 6.995 1.00 0.00 H new ATOM 0 HG22 ILE A 22 32.718 4.440 5.474 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.069 6.185 5.465 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.237 9.038 6.751 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.552 7.848 6.608 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.664 8.371 5.157 1.00 0.00 H new ATOM 306 N GLY A 23 30.357 3.607 3.069 1.00 0.00 N ATOM 307 CA GLY A 23 30.816 2.418 2.359 1.00 0.00 C ATOM 308 C GLY A 23 31.500 2.808 1.057 1.00 0.00 C ATOM 309 O GLY A 23 32.419 2.131 0.599 1.00 0.00 O ATOM 0 H GLY A 23 29.349 3.648 3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.508 1.857 2.987 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.971 1.762 2.151 1.00 0.00 H new ATOM 313 N TYR A 24 31.046 3.908 0.468 1.00 0.00 N ATOM 314 CA TYR A 24 31.614 4.398 -0.783 1.00 0.00 C ATOM 315 C TYR A 24 33.122 4.556 -0.651 1.00 0.00 C ATOM 316 O TYR A 24 33.855 4.459 -1.634 1.00 0.00 O ATOM 317 CB TYR A 24 30.980 5.736 -1.151 1.00 0.00 C ATOM 318 CG TYR A 24 29.680 5.576 -1.913 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.705 5.207 -3.251 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.458 5.795 -1.284 1.00 0.00 C ATOM 321 CE1 TYR A 24 28.520 5.059 -3.953 1.00 0.00 C ATOM 322 CE2 TYR A 24 27.278 5.644 -1.993 1.00 0.00 C ATOM 323 CZ TYR A 24 27.315 5.278 -3.322 1.00 0.00 C ATOM 324 OH TYR A 24 26.140 5.130 -4.023 1.00 0.00 O ATOM 0 H TYR A 24 30.285 4.478 0.837 1.00 0.00 H new ATOM 0 HA TYR A 24 31.406 3.675 -1.571 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.796 6.309 -0.242 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.682 6.312 -1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 24 30.650 5.035 -3.745 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.430 6.083 -0.243 1.00 0.00 H new ATOM 0 HE1 TYR A 24 28.541 4.772 -4.994 1.00 0.00 H new ATOM 0 HE2 TYR A 24 26.329 5.813 -1.505 1.00 0.00 H new ATOM 0 HH TYR A 24 25.381 5.320 -3.433 1.00 0.00 H new ATOM 334 N ALA A 25 33.580 4.798 0.573 1.00 0.00 N ATOM 335 CA ALA A 25 35.004 4.969 0.837 1.00 0.00 C ATOM 336 C ALA A 25 35.666 3.616 1.066 1.00 0.00 C ATOM 337 O ALA A 25 36.860 3.450 0.815 1.00 0.00 O ATOM 338 CB ALA A 25 35.205 5.860 2.059 1.00 0.00 C ATOM 0 H ALA A 25 32.986 4.880 1.398 1.00 0.00 H new ATOM 0 HA ALA A 25 35.465 5.443 -0.029 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.271 5.982 2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.755 6.836 1.876 1.00 0.00 H new ATOM 0 HB3 ALA A 25 34.733 5.400 2.927 1.00 0.00 H new ATOM 344 N TRP A 26 34.885 2.651 1.542 1.00 0.00 N ATOM 345 CA TRP A 26 35.400 1.313 1.802 1.00 0.00 C ATOM 346 C TRP A 26 36.019 0.733 0.539 1.00 0.00 C ATOM 347 O TRP A 26 36.984 -0.027 0.601 1.00 0.00 O ATOM 348 CB TRP A 26 34.281 0.406 2.306 1.00 0.00 C ATOM 349 CG TRP A 26 34.420 0.088 3.763 1.00 0.00 C ATOM 350 CD1 TRP A 26 33.533 0.397 4.755 1.00 0.00 C ATOM 351 CD2 TRP A 26 35.519 -0.597 4.400 1.00 0.00 C ATOM 352 NE1 TRP A 26 34.027 -0.056 5.945 1.00 0.00 N ATOM 353 CE2 TRP A 26 35.231 -0.667 5.768 1.00 0.00 C ATOM 354 CE3 TRP A 26 36.715 -1.155 3.945 1.00 0.00 C ATOM 355 CZ2 TRP A 26 36.090 -1.269 6.672 1.00 0.00 C ATOM 356 CZ3 TRP A 26 37.581 -1.761 4.844 1.00 0.00 C ATOM 357 CH2 TRP A 26 37.270 -1.818 6.197 1.00 0.00 C ATOM 0 H TRP A 26 33.895 2.771 1.755 1.00 0.00 H new ATOM 0 HA TRP A 26 36.170 1.378 2.571 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.319 0.888 2.132 1.00 0.00 H new ATOM 0 HB3 TRP A 26 34.281 -0.521 1.732 1.00 0.00 H new ATOM 0 HD1 TRP A 26 32.595 0.915 4.620 1.00 0.00 H new ATOM 0 HE1 TRP A 26 33.558 0.049 6.844 1.00 0.00 H new ATOM 0 HE3 TRP A 26 36.966 -1.115 2.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 35.846 -1.310 7.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 38.505 -2.192 4.489 1.00 0.00 H new ATOM 0 HH2 TRP A 26 37.954 -2.294 6.884 1.00 0.00 H new ATOM 368 N ALA A 27 35.464 1.107 -0.611 1.00 0.00 N ATOM 369 CA ALA A 27 35.970 0.633 -1.893 1.00 0.00 C ATOM 370 C ALA A 27 37.290 1.322 -2.211 1.00 0.00 C ATOM 371 O ALA A 27 38.268 0.673 -2.581 1.00 0.00 O ATOM 372 CB ALA A 27 34.955 0.918 -2.997 1.00 0.00 C ATOM 0 H ALA A 27 34.664 1.736 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 27 36.132 -0.443 -1.834 1.00 0.00 H new ATOM 0 HB1 ALA A 27 35.344 0.560 -3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 27 34.019 0.407 -2.772 1.00 0.00 H new ATOM 0 HB3 ALA A 27 34.776 1.991 -3.059 1.00 0.00 H new ATOM 378 N MET A 28 37.310 2.642 -2.056 1.00 0.00 N ATOM 379 CA MET A 28 38.494 3.430 -2.313 1.00 0.00 C ATOM 380 C MET A 28 39.584 3.087 -1.307 1.00 0.00 C ATOM 381 O MET A 28 40.765 3.023 -1.651 1.00 0.00 O ATOM 382 CB MET A 28 38.124 4.899 -2.206 1.00 0.00 C ATOM 383 CG MET A 28 39.069 5.779 -3.004 1.00 0.00 C ATOM 384 SD MET A 28 39.109 5.355 -4.755 1.00 0.00 S ATOM 385 CE MET A 28 37.835 6.449 -5.398 1.00 0.00 C ATOM 0 H MET A 28 36.504 3.187 -1.749 1.00 0.00 H new ATOM 0 HA MET A 28 38.875 3.214 -3.311 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.104 5.044 -2.563 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.141 5.203 -1.159 1.00 0.00 H new ATOM 0 HG2 MET A 28 38.768 6.821 -2.894 1.00 0.00 H new ATOM 0 HG3 MET A 28 40.074 5.693 -2.591 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.740 6.304 -6.474 1.00 0.00 H new ATOM 0 HE2 MET A 28 36.884 6.223 -4.916 1.00 0.00 H new ATOM 0 HE3 MET A 28 38.108 7.484 -5.194 1.00 0.00 H new ATOM 395 N VAL A 29 39.180 2.863 -0.061 1.00 0.00 N ATOM 396 CA VAL A 29 40.112 2.522 1.001 1.00 0.00 C ATOM 397 C VAL A 29 40.925 1.292 0.607 1.00 0.00 C ATOM 398 O VAL A 29 42.079 1.145 1.008 1.00 0.00 O ATOM 399 CB VAL A 29 39.334 2.271 2.293 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.237 1.697 3.378 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.683 3.563 2.779 1.00 0.00 C ATOM 0 H VAL A 29 38.206 2.913 0.237 1.00 0.00 H new ATOM 0 HA VAL A 29 40.805 3.348 1.162 1.00 0.00 H new ATOM 0 HB VAL A 29 38.555 1.539 2.079 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.655 1.529 4.284 1.00 0.00 H new ATOM 0 HG12 VAL A 29 40.659 0.751 3.038 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.044 2.399 3.589 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.133 3.369 3.700 1.00 0.00 H new ATOM 0 HG22 VAL A 29 39.454 4.310 2.968 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.997 3.934 2.017 1.00 0.00 H new ATOM 411 N VAL A 30 40.316 0.415 -0.185 1.00 0.00 N ATOM 412 CA VAL A 30 40.976 -0.793 -0.642 1.00 0.00 C ATOM 413 C VAL A 30 42.074 -0.443 -1.638 1.00 0.00 C ATOM 414 O VAL A 30 43.086 -1.137 -1.733 1.00 0.00 O ATOM 415 CB VAL A 30 39.944 -1.710 -1.290 1.00 0.00 C ATOM 416 CG1 VAL A 30 40.616 -2.939 -1.879 1.00 0.00 C ATOM 417 CG2 VAL A 30 38.878 -2.116 -0.276 1.00 0.00 C ATOM 0 H VAL A 30 39.360 0.524 -0.523 1.00 0.00 H new ATOM 0 HA VAL A 30 41.432 -1.305 0.205 1.00 0.00 H new ATOM 0 HB VAL A 30 39.459 -1.164 -2.099 1.00 0.00 H new ATOM 0 HG11 VAL A 30 39.863 -3.581 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 30 41.339 -2.631 -2.635 1.00 0.00 H new ATOM 0 HG13 VAL A 30 41.129 -3.487 -1.089 1.00 0.00 H new ATOM 0 HG21 VAL A 30 38.150 -2.770 -0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 30 39.348 -2.643 0.554 1.00 0.00 H new ATOM 0 HG23 VAL A 30 38.374 -1.225 0.098 1.00 0.00 H new ATOM 427 N VAL A 31 41.866 0.641 -2.380 1.00 0.00 N ATOM 428 CA VAL A 31 42.828 1.092 -3.369 1.00 0.00 C ATOM 429 C VAL A 31 43.967 1.863 -2.706 1.00 0.00 C ATOM 430 O VAL A 31 45.012 2.084 -3.317 1.00 0.00 O ATOM 431 CB VAL A 31 42.116 1.970 -4.392 1.00 0.00 C ATOM 432 CG1 VAL A 31 43.107 2.558 -5.383 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.045 1.167 -5.126 1.00 0.00 C ATOM 0 H VAL A 31 41.032 1.224 -2.311 1.00 0.00 H new ATOM 0 HA VAL A 31 43.260 0.225 -3.869 1.00 0.00 H new ATOM 0 HB VAL A 31 41.636 2.792 -3.861 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.576 3.181 -6.103 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.839 3.164 -4.849 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.618 1.751 -5.908 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.545 1.807 -5.853 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.510 0.326 -5.641 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.314 0.794 -4.408 1.00 0.00 H new ATOM 443 N ILE A 32 43.762 2.268 -1.458 1.00 0.00 N ATOM 444 CA ILE A 32 44.777 3.011 -0.719 1.00 0.00 C ATOM 445 C ILE A 32 45.766 2.052 -0.070 1.00 0.00 C ATOM 446 O ILE A 32 46.918 2.410 0.179 1.00 0.00 O ATOM 447 CB ILE A 32 44.116 3.879 0.349 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.142 4.865 -0.295 1.00 0.00 C ATOM 449 CG2 ILE A 32 45.170 4.623 1.166 1.00 0.00 C ATOM 450 CD1 ILE A 32 42.545 5.814 0.742 1.00 0.00 C ATOM 0 H ILE A 32 42.903 2.095 -0.936 1.00 0.00 H new ATOM 0 HA ILE A 32 45.316 3.653 -1.416 1.00 0.00 H new ATOM 0 HB ILE A 32 43.557 3.230 1.023 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.659 5.441 -1.063 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.342 4.317 -0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.679 5.236 1.922 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.827 3.903 1.654 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.757 5.262 0.506 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.857 6.502 0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 32 42.007 5.238 1.495 1.00 0.00 H new ATOM 0 HD13 ILE A 32 43.344 6.380 1.220 1.00 0.00 H new ATOM 462 N VAL A 33 45.314 0.833 0.201 1.00 0.00 N ATOM 463 CA VAL A 33 46.150 -0.174 0.817 1.00 0.00 C ATOM 464 C VAL A 33 47.230 -0.626 -0.165 1.00 0.00 C ATOM 465 O VAL A 33 48.419 -0.486 0.108 1.00 0.00 O ATOM 466 CB VAL A 33 45.267 -1.342 1.256 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.105 -2.546 1.644 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.372 -0.922 2.419 1.00 0.00 C ATOM 0 H VAL A 33 44.364 0.523 -0.001 1.00 0.00 H new ATOM 0 HA VAL A 33 46.653 0.234 1.693 1.00 0.00 H new ATOM 0 HB VAL A 33 44.639 -1.626 0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.450 -3.361 1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.703 -2.864 0.790 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.765 -2.279 2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.749 -1.764 2.721 1.00 0.00 H new ATOM 0 HG22 VAL A 33 44.991 -0.609 3.260 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.736 -0.093 2.108 1.00 0.00 H new ATOM 478 N GLY A 34 46.815 -1.157 -1.312 1.00 0.00 N ATOM 479 CA GLY A 34 47.763 -1.613 -2.326 1.00 0.00 C ATOM 480 C GLY A 34 48.804 -0.538 -2.608 1.00 0.00 C ATOM 481 O GLY A 34 49.923 -0.838 -3.024 1.00 0.00 O ATOM 0 H GLY A 34 45.834 -1.282 -1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.256 -2.524 -1.987 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.231 -1.861 -3.244 1.00 0.00 H new ATOM 485 N ALA A 35 48.430 0.716 -2.373 1.00 0.00 N ATOM 486 CA ALA A 35 49.333 1.839 -2.595 1.00 0.00 C ATOM 487 C ALA A 35 50.486 1.793 -1.599 1.00 0.00 C ATOM 488 O ALA A 35 51.574 2.298 -1.875 1.00 0.00 O ATOM 489 CB ALA A 35 48.575 3.156 -2.452 1.00 0.00 C ATOM 0 H ALA A 35 47.507 0.980 -2.029 1.00 0.00 H new ATOM 0 HA ALA A 35 49.737 1.769 -3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.258 3.989 -2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.770 3.194 -3.186 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.155 3.227 -1.449 1.00 0.00 H new ATOM 495 N THR A 36 50.245 1.182 -0.441 1.00 0.00 N ATOM 496 CA THR A 36 51.274 1.071 0.587 1.00 0.00 C ATOM 497 C THR A 36 52.283 -0.009 0.197 1.00 0.00 C ATOM 498 O THR A 36 53.482 0.247 0.134 1.00 0.00 O ATOM 499 CB THR A 36 50.628 0.801 1.965 1.00 0.00 C ATOM 500 OG1 THR A 36 51.388 1.440 2.979 1.00 0.00 O ATOM 501 CG2 THR A 36 50.500 -0.692 2.291 1.00 0.00 C ATOM 0 H THR A 36 49.351 0.759 -0.193 1.00 0.00 H new ATOM 0 HA THR A 36 51.816 2.013 0.667 1.00 0.00 H new ATOM 0 HB THR A 36 49.617 1.206 1.924 1.00 0.00 H new ATOM 0 HG1 THR A 36 50.977 1.270 3.852 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.039 -0.812 3.271 1.00 0.00 H new ATOM 0 HG22 THR A 36 49.880 -1.177 1.537 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.489 -1.149 2.297 1.00 0.00 H new ATOM 509 N ILE A 37 51.780 -1.208 -0.081 1.00 0.00 N ATOM 510 CA ILE A 37 52.621 -2.334 -0.474 1.00 0.00 C ATOM 511 C ILE A 37 53.609 -1.927 -1.563 1.00 0.00 C ATOM 512 O ILE A 37 54.677 -2.524 -1.698 1.00 0.00 O ATOM 513 CB ILE A 37 51.736 -3.481 -0.949 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.823 -3.927 0.187 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.576 -4.649 -1.453 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.985 -5.137 -0.208 1.00 0.00 C ATOM 0 H ILE A 37 50.784 -1.426 -0.041 1.00 0.00 H new ATOM 0 HA ILE A 37 53.202 -2.660 0.389 1.00 0.00 H new ATOM 0 HB ILE A 37 51.126 -3.130 -1.781 1.00 0.00 H new ATOM 0 HG12 ILE A 37 51.424 -4.170 1.063 1.00 0.00 H new ATOM 0 HG13 ILE A 37 50.165 -3.105 0.470 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.919 -5.453 -1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 37 53.196 -4.319 -2.287 1.00 0.00 H new ATOM 0 HG23 ILE A 37 53.215 -5.012 -0.648 1.00 0.00 H new ATOM 0 HD11 ILE A 37 49.347 -5.426 0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 37 49.365 -4.885 -1.068 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.643 -5.967 -0.466 1.00 0.00 H new ATOM 528 N GLY A 38 53.253 -0.906 -2.336 1.00 0.00 N ATOM 529 CA GLY A 38 54.115 -0.423 -3.409 1.00 0.00 C ATOM 530 C GLY A 38 55.271 0.391 -2.853 1.00 0.00 C ATOM 531 O GLY A 38 56.437 0.054 -3.055 1.00 0.00 O ATOM 0 H GLY A 38 52.374 -0.397 -2.240 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.501 -1.268 -3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.534 0.188 -4.100 1.00 0.00 H new ATOM 535 N ILE A 39 54.939 1.472 -2.161 1.00 0.00 N ATOM 536 CA ILE A 39 55.949 2.348 -1.585 1.00 0.00 C ATOM 537 C ILE A 39 56.698 1.645 -0.461 1.00 0.00 C ATOM 538 O ILE A 39 57.836 1.996 -0.150 1.00 0.00 O ATOM 539 CB ILE A 39 55.293 3.618 -1.058 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.456 4.286 -2.147 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.343 4.584 -0.538 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.046 4.586 -1.649 1.00 0.00 C ATOM 0 H ILE A 39 53.977 1.763 -1.985 1.00 0.00 H new ATOM 0 HA ILE A 39 56.665 2.608 -2.364 1.00 0.00 H new ATOM 0 HB ILE A 39 54.634 3.342 -0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 39 54.938 5.211 -2.464 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.406 3.637 -3.021 1.00 0.00 H new ATOM 0 HG21 ILE A 39 55.856 5.485 -0.166 1.00 0.00 H new ATOM 0 HG22 ILE A 39 56.902 4.113 0.271 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.026 4.848 -1.345 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.472 5.061 -2.445 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.558 3.656 -1.356 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.098 5.255 -0.790 1.00 0.00 H new ATOM 554 N LYS A 40 56.063 0.646 0.144 1.00 0.00 N ATOM 555 CA LYS A 40 56.679 -0.105 1.224 1.00 0.00 C ATOM 556 C LYS A 40 57.787 -0.982 0.662 1.00 0.00 C ATOM 557 O LYS A 40 58.881 -1.063 1.220 1.00 0.00 O ATOM 558 CB LYS A 40 55.627 -0.966 1.910 1.00 0.00 C ATOM 559 CG LYS A 40 55.757 -0.906 3.416 1.00 0.00 C ATOM 560 CD LYS A 40 54.834 0.186 3.951 1.00 0.00 C ATOM 561 CE LYS A 40 54.273 -0.119 5.346 1.00 0.00 C ATOM 562 NZ LYS A 40 54.638 -1.479 5.839 1.00 0.00 N ATOM 0 H LYS A 40 55.121 0.340 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 40 57.105 0.584 1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.633 -0.630 1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.726 -1.999 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.495 -1.869 3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.789 -0.697 3.697 1.00 0.00 H new ATOM 0 HD2 LYS A 40 55.381 1.128 3.986 1.00 0.00 H new ATOM 0 HD3 LYS A 40 54.005 0.323 3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 40 54.641 0.627 6.050 1.00 0.00 H new ATOM 0 HE3 LYS A 40 53.187 -0.027 5.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 54.274 -1.607 6.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 54.222 -2.198 5.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 55.673 -1.581 5.843 1.00 0.00 H new ATOM 576 N LEU A 41 57.487 -1.635 -0.455 1.00 0.00 N ATOM 577 CA LEU A 41 58.438 -2.512 -1.123 1.00 0.00 C ATOM 578 C LEU A 41 59.655 -1.723 -1.606 1.00 0.00 C ATOM 579 O LEU A 41 60.777 -2.229 -1.595 1.00 0.00 O ATOM 580 CB LEU A 41 57.748 -3.189 -2.306 1.00 0.00 C ATOM 581 CG LEU A 41 57.028 -4.470 -1.877 1.00 0.00 C ATOM 582 CD1 LEU A 41 56.227 -5.042 -3.042 1.00 0.00 C ATOM 583 CD2 LEU A 41 58.012 -5.516 -1.343 1.00 0.00 C ATOM 0 H LEU A 41 56.582 -1.571 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 41 58.783 -3.267 -0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 41 57.032 -2.500 -2.754 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.486 -3.424 -3.073 1.00 0.00 H new ATOM 0 HG LEU A 41 56.345 -4.213 -1.068 1.00 0.00 H new ATOM 0 HD11 LEU A 41 55.720 -5.953 -2.723 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.488 -4.311 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 41 56.900 -5.272 -3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 41 57.466 -6.412 -1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 41 58.732 -5.770 -2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 41 58.540 -5.112 -0.479 1.00 0.00 H new ATOM 595 N PHE A 42 59.423 -0.483 -2.031 1.00 0.00 N ATOM 596 CA PHE A 42 60.494 0.379 -2.524 1.00 0.00 C ATOM 597 C PHE A 42 61.506 0.676 -1.422 1.00 0.00 C ATOM 598 O PHE A 42 62.714 0.637 -1.648 1.00 0.00 O ATOM 599 CB PHE A 42 59.901 1.686 -3.042 1.00 0.00 C ATOM 600 CG PHE A 42 60.699 2.288 -4.173 1.00 0.00 C ATOM 601 CD1 PHE A 42 60.552 1.801 -5.462 1.00 0.00 C ATOM 602 CD2 PHE A 42 61.578 3.329 -3.924 1.00 0.00 C ATOM 603 CE1 PHE A 42 61.282 2.354 -6.501 1.00 0.00 C ATOM 604 CE2 PHE A 42 62.309 3.883 -4.962 1.00 0.00 C ATOM 605 CZ PHE A 42 62.161 3.395 -6.250 1.00 0.00 C ATOM 0 H PHE A 42 58.499 -0.052 -2.044 1.00 0.00 H new ATOM 0 HA PHE A 42 61.009 -0.139 -3.333 1.00 0.00 H new ATOM 0 HB2 PHE A 42 58.880 1.507 -3.380 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.844 2.403 -2.223 1.00 0.00 H new ATOM 0 HD1 PHE A 42 59.867 0.989 -5.657 1.00 0.00 H new ATOM 0 HD2 PHE A 42 61.694 3.709 -2.920 1.00 0.00 H new ATOM 0 HE1 PHE A 42 61.166 1.974 -7.505 1.00 0.00 H new ATOM 0 HE2 PHE A 42 62.994 4.695 -4.767 1.00 0.00 H new ATOM 0 HZ PHE A 42 62.731 3.826 -7.059 1.00 0.00 H new ATOM 615 N LYS A 43 61.004 0.992 -0.233 1.00 0.00 N ATOM 616 CA LYS A 43 61.859 1.322 0.905 1.00 0.00 C ATOM 617 C LYS A 43 62.846 0.200 1.216 1.00 0.00 C ATOM 618 O LYS A 43 63.990 0.461 1.585 1.00 0.00 O ATOM 619 CB LYS A 43 60.999 1.610 2.131 1.00 0.00 C ATOM 620 CG LYS A 43 60.310 2.983 2.023 1.00 0.00 C ATOM 621 CD LYS A 43 61.204 4.146 2.514 1.00 0.00 C ATOM 622 CE LYS A 43 61.379 5.254 1.459 1.00 0.00 C ATOM 623 NZ LYS A 43 61.211 4.750 0.065 1.00 0.00 N ATOM 0 H LYS A 43 60.005 1.027 -0.030 1.00 0.00 H new ATOM 0 HA LYS A 43 62.436 2.209 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.245 0.830 2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.619 1.582 3.027 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.028 3.162 0.985 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.389 2.968 2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 43 60.769 4.576 3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.184 3.754 2.788 1.00 0.00 H new ATOM 0 HE2 LYS A 43 60.653 6.046 1.645 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.369 5.698 1.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 61.657 5.414 -0.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 61.661 3.817 -0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 60.198 4.668 -0.155 1.00 0.00 H new ATOM 637 N LYS A 44 62.401 -1.046 1.090 1.00 0.00 N ATOM 638 CA LYS A 44 63.260 -2.192 1.388 1.00 0.00 C ATOM 639 C LYS A 44 64.240 -2.451 0.244 1.00 0.00 C ATOM 640 O LYS A 44 65.447 -2.548 0.465 1.00 0.00 O ATOM 641 CB LYS A 44 62.393 -3.436 1.642 1.00 0.00 C ATOM 642 CG LYS A 44 63.029 -4.450 2.613 1.00 0.00 C ATOM 643 CD LYS A 44 63.269 -5.805 1.905 1.00 0.00 C ATOM 644 CE LYS A 44 64.136 -5.643 0.642 1.00 0.00 C ATOM 645 NZ LYS A 44 65.450 -5.016 0.968 1.00 0.00 N ATOM 0 H LYS A 44 61.458 -1.290 0.786 1.00 0.00 H new ATOM 0 HA LYS A 44 63.840 -1.970 2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 44 61.429 -3.120 2.041 1.00 0.00 H new ATOM 0 HB3 LYS A 44 62.197 -3.931 0.691 1.00 0.00 H new ATOM 0 HG2 LYS A 44 63.974 -4.058 2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 44 62.378 -4.594 3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 44 63.756 -6.495 2.595 1.00 0.00 H new ATOM 0 HD3 LYS A 44 62.311 -6.249 1.634 1.00 0.00 H new ATOM 0 HE2 LYS A 44 64.299 -6.618 0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 44 63.608 -5.030 -0.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 65.610 -4.200 0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 65.447 -4.698 1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 66.210 -5.712 0.830 1.00 0.00 H new ATOM 659 N PHE A 45 63.721 -2.562 -0.977 1.00 0.00 N ATOM 660 CA PHE A 45 64.553 -2.810 -2.147 1.00 0.00 C ATOM 661 C PHE A 45 65.605 -1.721 -2.307 1.00 0.00 C ATOM 662 O PHE A 45 66.755 -2.004 -2.645 1.00 0.00 O ATOM 663 CB PHE A 45 63.686 -2.865 -3.397 1.00 0.00 C ATOM 664 CG PHE A 45 63.223 -4.275 -3.732 1.00 0.00 C ATOM 665 CD1 PHE A 45 64.057 -5.134 -4.445 1.00 0.00 C ATOM 666 CD2 PHE A 45 61.967 -4.718 -3.332 1.00 0.00 C ATOM 667 CE1 PHE A 45 63.635 -6.417 -4.751 1.00 0.00 C ATOM 668 CE2 PHE A 45 61.552 -6.002 -3.644 1.00 0.00 C ATOM 669 CZ PHE A 45 62.384 -6.850 -4.351 1.00 0.00 C ATOM 0 H PHE A 45 62.724 -2.483 -1.180 1.00 0.00 H new ATOM 0 HA PHE A 45 65.059 -3.765 -2.008 1.00 0.00 H new ATOM 0 HB2 PHE A 45 62.815 -2.225 -3.258 1.00 0.00 H new ATOM 0 HB3 PHE A 45 64.246 -2.462 -4.240 1.00 0.00 H new ATOM 0 HD1 PHE A 45 65.034 -4.799 -4.760 1.00 0.00 H new ATOM 0 HD2 PHE A 45 61.314 -4.060 -2.777 1.00 0.00 H new ATOM 0 HE1 PHE A 45 64.284 -7.081 -5.303 1.00 0.00 H new ATOM 0 HE2 PHE A 45 60.575 -6.342 -3.334 1.00 0.00 H new ATOM 0 HZ PHE A 45 62.057 -7.851 -4.591 1.00 0.00 H new ATOM 679 N THR A 46 65.210 -0.476 -2.077 1.00 0.00 N ATOM 680 CA THR A 46 66.118 0.649 -2.211 1.00 0.00 C ATOM 681 C THR A 46 66.935 0.857 -0.935 1.00 0.00 C ATOM 682 O THR A 46 67.868 1.660 -0.917 1.00 0.00 O ATOM 683 CB THR A 46 65.316 1.901 -2.534 1.00 0.00 C ATOM 684 OG1 THR A 46 64.503 2.260 -1.427 1.00 0.00 O ATOM 685 CG2 THR A 46 64.450 1.684 -3.774 1.00 0.00 C ATOM 0 H THR A 46 64.263 -0.222 -1.796 1.00 0.00 H new ATOM 0 HA THR A 46 66.818 0.441 -3.020 1.00 0.00 H new ATOM 0 HB THR A 46 66.014 2.713 -2.740 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.566 2.056 -1.630 1.00 0.00 H new ATOM 0 HG21 THR A 46 63.885 2.592 -3.987 1.00 0.00 H new ATOM 0 HG22 THR A 46 65.087 1.445 -4.626 1.00 0.00 H new ATOM 0 HG23 THR A 46 63.759 0.860 -3.596 1.00 0.00 H new ATOM 693 N SER A 47 66.589 0.134 0.128 1.00 0.00 N ATOM 694 CA SER A 47 67.303 0.252 1.396 1.00 0.00 C ATOM 695 C SER A 47 68.655 -0.452 1.318 1.00 0.00 C ATOM 696 O SER A 47 69.556 -0.164 2.105 1.00 0.00 O ATOM 697 CB SER A 47 66.467 -0.350 2.520 1.00 0.00 C ATOM 698 OG SER A 47 67.300 -0.739 3.603 1.00 0.00 O ATOM 0 H SER A 47 65.821 -0.537 0.136 1.00 0.00 H new ATOM 0 HA SER A 47 67.474 1.309 1.602 1.00 0.00 H new ATOM 0 HB2 SER A 47 65.730 0.376 2.863 1.00 0.00 H new ATOM 0 HB3 SER A 47 65.915 -1.214 2.149 1.00 0.00 H new ATOM 0 HG SER A 47 66.750 -1.122 4.318 1.00 0.00 H new ATOM 704 N LYS A 48 68.791 -1.381 0.371 1.00 0.00 N ATOM 705 CA LYS A 48 70.032 -2.134 0.192 1.00 0.00 C ATOM 706 C LYS A 48 71.252 -1.229 0.334 1.00 0.00 C ATOM 707 O LYS A 48 72.121 -1.470 1.173 1.00 0.00 O ATOM 708 CB LYS A 48 70.046 -2.792 -1.188 1.00 0.00 C ATOM 709 CG LYS A 48 69.600 -4.256 -1.144 1.00 0.00 C ATOM 710 CD LYS A 48 69.425 -4.806 -2.550 1.00 0.00 C ATOM 711 CE LYS A 48 70.773 -5.072 -3.212 1.00 0.00 C ATOM 712 NZ LYS A 48 71.252 -6.456 -2.932 1.00 0.00 N ATOM 0 H LYS A 48 68.053 -1.631 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 48 70.077 -2.899 0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 48 69.391 -2.236 -1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 48 71.052 -2.734 -1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 48 70.338 -4.850 -0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 48 68.661 -4.339 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 48 68.847 -5.730 -2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 48 68.855 -4.098 -3.152 1.00 0.00 H new ATOM 0 HE2 LYS A 48 70.687 -4.926 -4.289 1.00 0.00 H new ATOM 0 HE3 LYS A 48 71.506 -4.351 -2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 72.171 -6.606 -3.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 71.357 -6.586 -1.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 70.563 -7.143 -3.299 1.00 0.00 H new ATOM 726 N ALA A 49 71.317 -0.192 -0.496 1.00 0.00 N ATOM 727 CA ALA A 49 72.435 0.746 -0.470 1.00 0.00 C ATOM 728 C ALA A 49 73.693 0.077 -1.007 1.00 0.00 C ATOM 729 O ALA A 49 73.697 -1.121 -1.288 1.00 0.00 O ATOM 730 CB ALA A 49 72.673 1.240 0.954 1.00 0.00 C ATOM 0 H ALA A 49 70.607 0.020 -1.197 1.00 0.00 H new ATOM 0 HA ALA A 49 72.192 1.599 -1.103 1.00 0.00 H new ATOM 0 HB1 ALA A 49 73.509 1.939 0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 49 71.777 1.742 1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 49 72.903 0.392 1.600 1.00 0.00 H new ATOM 736 N SER A 50 74.759 0.856 -1.149 1.00 0.00 N ATOM 737 CA SER A 50 76.027 0.342 -1.656 1.00 0.00 C ATOM 738 C SER A 50 76.546 -0.775 -0.759 1.00 0.00 C ATOM 739 O SER A 50 75.943 -1.869 -0.759 1.00 0.00 O ATOM 740 CB SER A 50 77.053 1.468 -1.731 1.00 0.00 C ATOM 741 OG SER A 50 76.671 2.417 -2.719 1.00 0.00 O ATOM 742 OXT SER A 50 77.557 -0.556 -0.058 1.00 0.00 O ATOM 0 H SER A 50 74.771 1.850 -0.919 1.00 0.00 H new ATOM 0 HA SER A 50 75.864 -0.061 -2.656 1.00 0.00 H new ATOM 0 HB2 SER A 50 77.138 1.957 -0.761 1.00 0.00 H new ATOM 0 HB3 SER A 50 78.035 1.059 -1.969 1.00 0.00 H new ATOM 0 HG SER A 50 77.336 3.136 -2.757 1.00 0.00 H new TER 748 SER A 50