USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 478 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 Set 1.1: A 22 TYR OH : rot 35:sc=-0.00364 USER MOD Set 1.2: A 46 HIS : no HD1:sc= -1.12! C(o=-1.1!,f=-5.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 26:sc= 0.00801 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 45:sc= 0.384 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 147:sc= -0.209 (180deg=-0.907) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.416 USER MOD Single : A 23 SER OG : rot 180:sc= 0.00588 USER MOD Single : A 26 ASN : amide:sc= -0.156 K(o=-0.16,f=-0.68) USER MOD Single : A 27 CYS SG : rot 82:sc= 0.756 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 147:sc= -0.163 (180deg=-1.48!) USER MOD Single : A 33 THR OG1 : rot 87:sc= 0.801 USER MOD Single : A 34 CYS SG : rot -147:sc= -0.348 USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= -0.309 (180deg=-0.909) USER MOD Single : A 40 GLN : amide:sc= -0.17 X(o=-0.17,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.149 K(o=-0.15,f=-2.2!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 39:sc= 0.579 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.452 22.375 0.338 1.00 0.00 N ATOM 2 CA GLY A 1 18.254 21.353 -0.673 1.00 0.00 C ATOM 3 C GLY A 1 19.562 20.837 -1.239 1.00 0.00 C ATOM 4 O GLY A 1 20.280 21.565 -1.924 1.00 0.00 O ATOM 0 H1 GLY A 1 17.529 22.695 0.694 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.009 21.983 1.124 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.961 23.181 -0.078 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.696 20.522 -0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.647 21.759 -1.482 1.00 0.00 H new ATOM 8 N SER A 2 19.873 19.577 -0.951 1.00 0.00 N ATOM 9 CA SER A 2 21.107 18.966 -1.431 1.00 0.00 C ATOM 10 C SER A 2 20.823 17.626 -2.103 1.00 0.00 C ATOM 11 O SER A 2 20.103 16.788 -1.561 1.00 0.00 O ATOM 12 CB SER A 2 22.089 18.772 -0.275 1.00 0.00 C ATOM 13 OG SER A 2 21.509 18.000 0.763 1.00 0.00 O ATOM 0 H SER A 2 19.288 18.960 -0.388 1.00 0.00 H new ATOM 0 HA SER A 2 21.552 19.635 -2.167 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.991 18.279 -0.639 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.392 19.743 0.116 1.00 0.00 H new ATOM 0 HG SER A 2 20.815 17.418 0.389 1.00 0.00 H new ATOM 19 N SER A 3 21.395 17.431 -3.287 1.00 0.00 N ATOM 20 CA SER A 3 21.202 16.195 -4.035 1.00 0.00 C ATOM 21 C SER A 3 21.429 14.978 -3.143 1.00 0.00 C ATOM 22 O SER A 3 22.566 14.619 -2.842 1.00 0.00 O ATOM 23 CB SER A 3 22.150 16.146 -5.235 1.00 0.00 C ATOM 24 OG SER A 3 21.960 14.961 -5.988 1.00 0.00 O ATOM 0 H SER A 3 21.996 18.114 -3.749 1.00 0.00 H new ATOM 0 HA SER A 3 20.173 16.174 -4.393 1.00 0.00 H new ATOM 0 HB2 SER A 3 21.982 17.015 -5.871 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.182 16.199 -4.889 1.00 0.00 H new ATOM 0 HG SER A 3 22.577 14.955 -6.750 1.00 0.00 H new ATOM 30 N GLY A 4 20.336 14.348 -2.723 1.00 0.00 N ATOM 31 CA GLY A 4 20.436 13.179 -1.870 1.00 0.00 C ATOM 32 C GLY A 4 19.787 11.954 -2.485 1.00 0.00 C ATOM 33 O GLY A 4 18.761 12.058 -3.156 1.00 0.00 O ATOM 0 H GLY A 4 19.383 14.627 -2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 4 21.487 12.968 -1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.965 13.392 -0.910 1.00 0.00 H new ATOM 37 N SER A 5 20.389 10.791 -2.258 1.00 0.00 N ATOM 38 CA SER A 5 19.867 9.542 -2.800 1.00 0.00 C ATOM 39 C SER A 5 19.105 8.763 -1.732 1.00 0.00 C ATOM 40 O SER A 5 17.958 8.364 -1.938 1.00 0.00 O ATOM 41 CB SER A 5 21.007 8.686 -3.356 1.00 0.00 C ATOM 42 OG SER A 5 21.816 9.432 -4.249 1.00 0.00 O ATOM 0 H SER A 5 21.238 10.688 -1.703 1.00 0.00 H new ATOM 0 HA SER A 5 19.178 9.786 -3.609 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.617 8.310 -2.535 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.596 7.818 -3.871 1.00 0.00 H new ATOM 0 HG SER A 5 22.538 8.863 -4.589 1.00 0.00 H new ATOM 48 N SER A 6 19.751 8.549 -0.591 1.00 0.00 N ATOM 49 CA SER A 6 19.138 7.814 0.510 1.00 0.00 C ATOM 50 C SER A 6 18.440 8.766 1.476 1.00 0.00 C ATOM 51 O SER A 6 19.090 9.517 2.203 1.00 0.00 O ATOM 52 CB SER A 6 20.193 6.995 1.255 1.00 0.00 C ATOM 53 OG SER A 6 20.802 6.046 0.397 1.00 0.00 O ATOM 0 H SER A 6 20.700 8.874 -0.404 1.00 0.00 H new ATOM 0 HA SER A 6 18.393 7.137 0.092 1.00 0.00 H new ATOM 0 HB2 SER A 6 20.953 7.661 1.663 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.731 6.483 2.099 1.00 0.00 H new ATOM 0 HG SER A 6 21.474 5.537 0.897 1.00 0.00 H new ATOM 59 N GLY A 7 17.111 8.729 1.478 1.00 0.00 N ATOM 60 CA GLY A 7 16.346 9.593 2.358 1.00 0.00 C ATOM 61 C GLY A 7 15.069 8.938 2.846 1.00 0.00 C ATOM 62 O GLY A 7 14.810 7.771 2.553 1.00 0.00 O ATOM 0 H GLY A 7 16.550 8.116 0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.960 9.869 3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.100 10.516 1.832 1.00 0.00 H new ATOM 66 N SER A 8 14.268 9.690 3.595 1.00 0.00 N ATOM 67 CA SER A 8 13.014 9.174 4.129 1.00 0.00 C ATOM 68 C SER A 8 11.920 9.196 3.066 1.00 0.00 C ATOM 69 O SER A 8 11.850 10.116 2.251 1.00 0.00 O ATOM 70 CB SER A 8 12.576 9.995 5.344 1.00 0.00 C ATOM 71 OG SER A 8 12.018 11.236 4.947 1.00 0.00 O ATOM 0 H SER A 8 14.466 10.659 3.845 1.00 0.00 H new ATOM 0 HA SER A 8 13.177 8.141 4.436 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.844 9.432 5.922 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.432 10.170 5.996 1.00 0.00 H new ATOM 0 HG SER A 8 11.745 11.741 5.741 1.00 0.00 H new ATOM 77 N SER A 9 11.068 8.176 3.081 1.00 0.00 N ATOM 78 CA SER A 9 9.980 8.075 2.116 1.00 0.00 C ATOM 79 C SER A 9 8.659 8.518 2.738 1.00 0.00 C ATOM 80 O SER A 9 7.985 7.740 3.414 1.00 0.00 O ATOM 81 CB SER A 9 9.858 6.639 1.601 1.00 0.00 C ATOM 82 OG SER A 9 9.789 5.717 2.675 1.00 0.00 O ATOM 0 H SER A 9 11.110 7.408 3.751 1.00 0.00 H new ATOM 0 HA SER A 9 10.207 8.736 1.279 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.967 6.546 0.980 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.713 6.402 0.968 1.00 0.00 H new ATOM 0 HG SER A 9 9.164 6.050 3.353 1.00 0.00 H new ATOM 88 N LYS A 10 8.295 9.775 2.505 1.00 0.00 N ATOM 89 CA LYS A 10 7.055 10.324 3.040 1.00 0.00 C ATOM 90 C LYS A 10 6.129 10.774 1.915 1.00 0.00 C ATOM 91 O LYS A 10 5.012 10.275 1.781 1.00 0.00 O ATOM 92 CB LYS A 10 7.354 11.501 3.971 1.00 0.00 C ATOM 93 CG LYS A 10 6.180 11.895 4.851 1.00 0.00 C ATOM 94 CD LYS A 10 6.306 13.329 5.339 1.00 0.00 C ATOM 95 CE LYS A 10 5.856 14.321 4.277 1.00 0.00 C ATOM 96 NZ LYS A 10 5.635 15.679 4.845 1.00 0.00 N ATOM 0 H LYS A 10 8.842 10.433 1.949 1.00 0.00 H new ATOM 0 HA LYS A 10 6.554 9.539 3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.203 11.245 4.605 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.652 12.361 3.371 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.251 11.780 4.293 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.123 11.222 5.707 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.707 13.462 6.240 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.342 13.532 5.612 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.607 14.375 3.489 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.935 13.966 3.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.329 16.326 4.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.900 15.633 5.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.521 16.029 5.263 1.00 0.00 H new ATOM 110 N GLU A 11 6.601 11.720 1.108 1.00 0.00 N ATOM 111 CA GLU A 11 5.814 12.236 -0.006 1.00 0.00 C ATOM 112 C GLU A 11 5.007 11.120 -0.664 1.00 0.00 C ATOM 113 O GLU A 11 3.806 11.263 -0.899 1.00 0.00 O ATOM 114 CB GLU A 11 6.727 12.899 -1.039 1.00 0.00 C ATOM 115 CG GLU A 11 7.800 11.973 -1.587 1.00 0.00 C ATOM 116 CD GLU A 11 8.716 12.663 -2.578 1.00 0.00 C ATOM 117 OE1 GLU A 11 8.399 12.653 -3.786 1.00 0.00 O ATOM 118 OE2 GLU A 11 9.750 13.214 -2.146 1.00 0.00 O ATOM 0 H GLU A 11 7.524 12.144 1.205 1.00 0.00 H new ATOM 0 HA GLU A 11 5.120 12.980 0.385 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.119 13.266 -1.866 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.205 13.767 -0.585 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.394 11.582 -0.761 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.325 11.119 -2.070 1.00 0.00 H new ATOM 125 N LEU A 12 5.675 10.011 -0.961 1.00 0.00 N ATOM 126 CA LEU A 12 5.021 8.870 -1.593 1.00 0.00 C ATOM 127 C LEU A 12 3.988 8.248 -0.659 1.00 0.00 C ATOM 128 O LEU A 12 2.915 7.827 -1.094 1.00 0.00 O ATOM 129 CB LEU A 12 6.059 7.821 -1.996 1.00 0.00 C ATOM 130 CG LEU A 12 7.299 8.347 -2.720 1.00 0.00 C ATOM 131 CD1 LEU A 12 8.307 7.229 -2.932 1.00 0.00 C ATOM 132 CD2 LEU A 12 6.912 8.979 -4.049 1.00 0.00 C ATOM 0 H LEU A 12 6.669 9.877 -0.775 1.00 0.00 H new ATOM 0 HA LEU A 12 4.508 9.226 -2.486 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.383 7.296 -1.098 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.573 7.086 -2.637 1.00 0.00 H new ATOM 0 HG LEU A 12 7.763 9.113 -2.098 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.183 7.622 -3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.607 6.822 -1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.855 6.440 -3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.807 9.348 -4.551 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.424 8.234 -4.678 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.227 9.808 -3.872 1.00 0.00 H new ATOM 144 N LEU A 13 4.317 8.195 0.627 1.00 0.00 N ATOM 145 CA LEU A 13 3.417 7.627 1.624 1.00 0.00 C ATOM 146 C LEU A 13 2.109 8.410 1.687 1.00 0.00 C ATOM 147 O LEU A 13 1.037 7.833 1.864 1.00 0.00 O ATOM 148 CB LEU A 13 4.087 7.619 2.999 1.00 0.00 C ATOM 149 CG LEU A 13 3.168 7.350 4.192 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.693 5.906 4.184 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.881 7.672 5.497 1.00 0.00 C ATOM 0 H LEU A 13 5.200 8.539 1.004 1.00 0.00 H new ATOM 0 HA LEU A 13 3.191 6.602 1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.873 6.864 2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.573 8.583 3.150 1.00 0.00 H new ATOM 0 HG LEU A 13 2.296 7.998 4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.040 5.733 5.040 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.144 5.709 3.263 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.554 5.240 4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.213 7.475 6.335 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.771 7.049 5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.171 8.723 5.504 1.00 0.00 H new ATOM 163 N MET A 14 2.207 9.727 1.539 1.00 0.00 N ATOM 164 CA MET A 14 1.031 10.589 1.576 1.00 0.00 C ATOM 165 C MET A 14 0.299 10.567 0.238 1.00 0.00 C ATOM 166 O MET A 14 -0.924 10.696 0.185 1.00 0.00 O ATOM 167 CB MET A 14 1.434 12.022 1.927 1.00 0.00 C ATOM 168 CG MET A 14 1.827 12.203 3.384 1.00 0.00 C ATOM 169 SD MET A 14 2.335 13.891 3.762 1.00 0.00 S ATOM 170 CE MET A 14 0.881 14.805 3.254 1.00 0.00 C ATOM 0 H MET A 14 3.088 10.220 1.392 1.00 0.00 H new ATOM 0 HA MET A 14 0.357 10.210 2.345 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.269 12.321 1.294 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.604 12.691 1.697 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.985 11.930 4.020 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.642 11.520 3.624 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.756 15.676 3.897 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.999 15.131 2.221 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.002 14.165 3.335 1.00 0.00 H new ATOM 180 N LYS A 15 1.056 10.404 -0.843 1.00 0.00 N ATOM 181 CA LYS A 15 0.480 10.365 -2.182 1.00 0.00 C ATOM 182 C LYS A 15 -0.376 9.116 -2.369 1.00 0.00 C ATOM 183 O LYS A 15 -1.451 9.172 -2.968 1.00 0.00 O ATOM 184 CB LYS A 15 1.588 10.400 -3.237 1.00 0.00 C ATOM 185 CG LYS A 15 2.132 11.793 -3.501 1.00 0.00 C ATOM 186 CD LYS A 15 2.909 11.850 -4.805 1.00 0.00 C ATOM 187 CE LYS A 15 4.302 11.260 -4.650 1.00 0.00 C ATOM 188 NZ LYS A 15 5.057 11.275 -5.934 1.00 0.00 N ATOM 0 H LYS A 15 2.070 10.297 -0.817 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.156 11.242 -2.303 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.405 9.755 -2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.204 9.986 -4.169 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.308 12.506 -3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.779 12.094 -2.677 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.366 11.305 -5.577 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.986 12.885 -5.139 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.854 11.824 -3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.224 10.235 -4.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.001 10.865 -5.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.544 10.716 -6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.154 12.255 -6.268 1.00 0.00 H new ATOM 202 N LEU A 16 0.106 7.991 -1.853 1.00 0.00 N ATOM 203 CA LEU A 16 -0.616 6.728 -1.962 1.00 0.00 C ATOM 204 C LEU A 16 -1.904 6.765 -1.146 1.00 0.00 C ATOM 205 O LEU A 16 -2.957 6.328 -1.610 1.00 0.00 O ATOM 206 CB LEU A 16 0.267 5.571 -1.492 1.00 0.00 C ATOM 207 CG LEU A 16 -0.358 4.177 -1.564 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.602 3.776 -3.011 1.00 0.00 C ATOM 209 CD2 LEU A 16 0.531 3.157 -0.869 1.00 0.00 C ATOM 0 H LEU A 16 0.994 7.927 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.876 6.575 -3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.178 5.570 -2.090 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.563 5.762 -0.460 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.318 4.203 -1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.047 2.781 -3.043 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.279 4.492 -3.478 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.345 3.767 -3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.070 2.171 -0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.506 3.133 -1.356 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.655 3.435 0.178 1.00 0.00 H new ATOM 221 N ARG A 17 -1.812 7.291 0.071 1.00 0.00 N ATOM 222 CA ARG A 17 -2.970 7.385 0.952 1.00 0.00 C ATOM 223 C ARG A 17 -4.228 7.731 0.161 1.00 0.00 C ATOM 224 O ARG A 17 -5.206 6.984 0.173 1.00 0.00 O ATOM 225 CB ARG A 17 -2.729 8.439 2.034 1.00 0.00 C ATOM 226 CG ARG A 17 -3.637 8.288 3.244 1.00 0.00 C ATOM 227 CD ARG A 17 -3.446 9.430 4.230 1.00 0.00 C ATOM 228 NE ARG A 17 -4.640 9.660 5.039 1.00 0.00 N ATOM 229 CZ ARG A 17 -4.688 10.522 6.049 1.00 0.00 C ATOM 230 NH1 ARG A 17 -3.615 11.230 6.372 1.00 0.00 N ATOM 231 NH2 ARG A 17 -5.812 10.676 6.738 1.00 0.00 N ATOM 0 H ARG A 17 -0.948 7.658 0.469 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.115 6.414 1.426 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.691 8.382 2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.874 9.430 1.603 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.677 8.257 2.918 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.430 7.340 3.740 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.603 9.207 4.884 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.196 10.341 3.686 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.483 9.130 4.817 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.750 11.114 5.845 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.655 11.891 7.148 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.639 10.132 6.492 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.848 11.338 7.513 1.00 0.00 H new ATOM 245 N ARG A 18 -4.195 8.869 -0.525 1.00 0.00 N ATOM 246 CA ARG A 18 -5.332 9.315 -1.321 1.00 0.00 C ATOM 247 C ARG A 18 -5.516 8.431 -2.551 1.00 0.00 C ATOM 248 O ARG A 18 -6.636 8.218 -3.015 1.00 0.00 O ATOM 249 CB ARG A 18 -5.143 10.771 -1.750 1.00 0.00 C ATOM 250 CG ARG A 18 -3.879 11.007 -2.561 1.00 0.00 C ATOM 251 CD ARG A 18 -3.468 12.471 -2.539 1.00 0.00 C ATOM 252 NE ARG A 18 -4.365 13.304 -3.335 1.00 0.00 N ATOM 253 CZ ARG A 18 -4.475 14.619 -3.185 1.00 0.00 C ATOM 254 NH1 ARG A 18 -3.747 15.248 -2.272 1.00 0.00 N ATOM 255 NH2 ARG A 18 -5.314 15.308 -3.948 1.00 0.00 N ATOM 0 H ARG A 18 -3.393 9.499 -0.545 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.227 9.239 -0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.006 11.083 -2.339 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.118 11.402 -0.862 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.070 10.395 -2.162 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.042 10.689 -3.591 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.459 12.829 -1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.451 12.568 -2.919 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.939 12.851 -4.046 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.101 14.722 -1.684 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.833 16.258 -2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.876 14.828 -4.651 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.397 16.318 -3.831 1.00 0.00 H new ATOM 269 N LYS A 19 -4.408 7.919 -3.075 1.00 0.00 N ATOM 270 CA LYS A 19 -4.444 7.057 -4.251 1.00 0.00 C ATOM 271 C LYS A 19 -5.388 5.878 -4.032 1.00 0.00 C ATOM 272 O LYS A 19 -6.263 5.609 -4.856 1.00 0.00 O ATOM 273 CB LYS A 19 -3.039 6.546 -4.578 1.00 0.00 C ATOM 274 CG LYS A 19 -2.823 6.266 -6.055 1.00 0.00 C ATOM 275 CD LYS A 19 -3.733 5.155 -6.552 1.00 0.00 C ATOM 276 CE LYS A 19 -3.261 4.603 -7.888 1.00 0.00 C ATOM 277 NZ LYS A 19 -3.617 5.505 -9.018 1.00 0.00 N ATOM 0 H LYS A 19 -3.473 8.086 -2.704 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.814 7.645 -5.091 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.307 7.282 -4.245 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.853 5.633 -4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.009 7.174 -6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.783 5.989 -6.225 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.764 4.352 -5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.750 5.534 -6.653 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.180 4.463 -7.862 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.706 3.622 -8.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.278 5.093 -9.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.650 5.619 -9.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.172 6.434 -8.874 1.00 0.00 H new ATOM 291 N THR A 20 -5.205 5.178 -2.917 1.00 0.00 N ATOM 292 CA THR A 20 -6.039 4.029 -2.590 1.00 0.00 C ATOM 293 C THR A 20 -7.004 4.355 -1.456 1.00 0.00 C ATOM 294 O THR A 20 -8.206 4.121 -1.564 1.00 0.00 O ATOM 295 CB THR A 20 -5.186 2.811 -2.190 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.601 3.025 -0.900 1.00 0.00 O ATOM 297 CG2 THR A 20 -4.090 2.558 -3.214 1.00 0.00 C ATOM 0 H THR A 20 -4.486 5.387 -2.225 1.00 0.00 H new ATOM 0 HA THR A 20 -6.607 3.785 -3.488 1.00 0.00 H new ATOM 0 HB THR A 20 -5.836 1.936 -2.153 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.062 2.245 -0.652 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.501 1.693 -2.910 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.540 2.367 -4.188 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.443 3.433 -3.278 1.00 0.00 H new ATOM 305 N GLY A 21 -6.468 4.898 -0.367 1.00 0.00 N ATOM 306 CA GLY A 21 -7.296 5.247 0.772 1.00 0.00 C ATOM 307 C GLY A 21 -6.911 4.485 2.025 1.00 0.00 C ATOM 308 O GLY A 21 -7.154 4.947 3.140 1.00 0.00 O ATOM 0 H GLY A 21 -5.475 5.102 -0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.214 6.317 0.962 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.340 5.044 0.534 1.00 0.00 H new ATOM 312 N TYR A 22 -6.310 3.315 1.842 1.00 0.00 N ATOM 313 CA TYR A 22 -5.895 2.485 2.967 1.00 0.00 C ATOM 314 C TYR A 22 -5.222 3.328 4.046 1.00 0.00 C ATOM 315 O TYR A 22 -4.756 4.437 3.783 1.00 0.00 O ATOM 316 CB TYR A 22 -4.941 1.387 2.493 1.00 0.00 C ATOM 317 CG TYR A 22 -5.643 0.212 1.851 1.00 0.00 C ATOM 318 CD1 TYR A 22 -6.008 0.242 0.511 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.941 -0.930 2.585 1.00 0.00 C ATOM 320 CE1 TYR A 22 -6.650 -0.829 -0.080 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.581 -2.007 2.003 1.00 0.00 C ATOM 322 CZ TYR A 22 -6.934 -1.951 0.670 1.00 0.00 C ATOM 323 OH TYR A 22 -7.573 -3.021 0.087 1.00 0.00 O ATOM 0 H TYR A 22 -6.099 2.920 0.926 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.786 2.024 3.394 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.236 1.813 1.779 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.358 1.032 3.343 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.786 1.119 -0.080 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.667 -0.976 3.629 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.928 -0.788 -1.123 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.804 -2.887 2.588 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.273 -3.115 -0.841 1.00 0.00 H new ATOM 333 N SER A 23 -5.174 2.792 5.262 1.00 0.00 N ATOM 334 CA SER A 23 -4.561 3.495 6.383 1.00 0.00 C ATOM 335 C SER A 23 -3.195 4.051 5.994 1.00 0.00 C ATOM 336 O SER A 23 -2.712 3.824 4.884 1.00 0.00 O ATOM 337 CB SER A 23 -4.420 2.557 7.584 1.00 0.00 C ATOM 338 OG SER A 23 -4.218 3.289 8.780 1.00 0.00 O ATOM 0 H SER A 23 -5.552 1.874 5.496 1.00 0.00 H new ATOM 0 HA SER A 23 -5.208 4.328 6.656 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.315 1.942 7.677 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.582 1.878 7.423 1.00 0.00 H new ATOM 0 HG SER A 23 -4.133 2.668 9.533 1.00 0.00 H new ATOM 344 N PHE A 24 -2.577 4.782 6.916 1.00 0.00 N ATOM 345 CA PHE A 24 -1.266 5.372 6.670 1.00 0.00 C ATOM 346 C PHE A 24 -0.159 4.343 6.875 1.00 0.00 C ATOM 347 O PHE A 24 0.759 4.231 6.062 1.00 0.00 O ATOM 348 CB PHE A 24 -1.042 6.570 7.596 1.00 0.00 C ATOM 349 CG PHE A 24 -0.151 7.625 7.005 1.00 0.00 C ATOM 350 CD1 PHE A 24 -0.396 8.127 5.737 1.00 0.00 C ATOM 351 CD2 PHE A 24 0.931 8.116 7.718 1.00 0.00 C ATOM 352 CE1 PHE A 24 0.423 9.097 5.191 1.00 0.00 C ATOM 353 CE2 PHE A 24 1.753 9.087 7.177 1.00 0.00 C ATOM 354 CZ PHE A 24 1.498 9.579 5.912 1.00 0.00 C ATOM 0 H PHE A 24 -2.962 4.980 7.839 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.236 5.710 5.634 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.006 7.015 7.841 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.606 6.220 8.532 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.236 7.756 5.169 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.135 7.736 8.708 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.223 9.478 4.201 1.00 0.00 H new ATOM 0 HE2 PHE A 24 2.594 9.460 7.743 1.00 0.00 H new ATOM 0 HZ PHE A 24 2.138 10.339 5.488 1.00 0.00 H new ATOM 364 N VAL A 25 -0.251 3.593 7.968 1.00 0.00 N ATOM 365 CA VAL A 25 0.742 2.572 8.281 1.00 0.00 C ATOM 366 C VAL A 25 0.837 1.538 7.165 1.00 0.00 C ATOM 367 O VAL A 25 1.930 1.128 6.776 1.00 0.00 O ATOM 368 CB VAL A 25 0.412 1.854 9.603 1.00 0.00 C ATOM 369 CG1 VAL A 25 1.440 0.772 9.895 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.338 2.854 10.748 1.00 0.00 C ATOM 0 H VAL A 25 -1.003 3.673 8.652 1.00 0.00 H new ATOM 0 HA VAL A 25 1.700 3.083 8.383 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.563 1.377 9.503 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.190 0.276 10.833 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.439 0.041 9.086 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.429 1.222 9.975 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.104 2.330 11.674 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.297 3.361 10.851 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.440 3.588 10.540 1.00 0.00 H new ATOM 380 N ASN A 26 -0.316 1.120 6.652 1.00 0.00 N ATOM 381 CA ASN A 26 -0.362 0.133 5.580 1.00 0.00 C ATOM 382 C ASN A 26 0.380 0.636 4.345 1.00 0.00 C ATOM 383 O ASN A 26 1.332 0.007 3.882 1.00 0.00 O ATOM 384 CB ASN A 26 -1.813 -0.191 5.219 1.00 0.00 C ATOM 385 CG ASN A 26 -2.580 -0.785 6.385 1.00 0.00 C ATOM 386 OD1 ASN A 26 -2.013 -1.490 7.220 1.00 0.00 O ATOM 387 ND2 ASN A 26 -3.876 -0.504 6.445 1.00 0.00 N ATOM 0 H ASN A 26 -1.230 1.450 6.962 1.00 0.00 H new ATOM 0 HA ASN A 26 0.129 -0.774 5.934 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.313 0.718 4.884 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.829 -0.890 4.383 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.444 -0.877 7.206 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.304 0.085 5.731 1.00 0.00 H new ATOM 394 N CYS A 27 -0.061 1.773 3.819 1.00 0.00 N ATOM 395 CA CYS A 27 0.561 2.361 2.638 1.00 0.00 C ATOM 396 C CYS A 27 2.080 2.233 2.702 1.00 0.00 C ATOM 397 O CYS A 27 2.718 1.792 1.746 1.00 0.00 O ATOM 398 CB CYS A 27 0.166 3.833 2.507 1.00 0.00 C ATOM 399 SG CYS A 27 -1.553 4.095 2.013 1.00 0.00 S ATOM 0 H CYS A 27 -0.847 2.306 4.191 1.00 0.00 H new ATOM 0 HA CYS A 27 0.206 1.818 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.338 4.331 3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.819 4.310 1.776 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.322 4.011 3.058 1.00 0.00 H new ATOM 405 N LYS A 28 2.653 2.622 3.836 1.00 0.00 N ATOM 406 CA LYS A 28 4.097 2.551 4.027 1.00 0.00 C ATOM 407 C LYS A 28 4.613 1.141 3.761 1.00 0.00 C ATOM 408 O LYS A 28 5.653 0.958 3.127 1.00 0.00 O ATOM 409 CB LYS A 28 4.465 2.980 5.449 1.00 0.00 C ATOM 410 CG LYS A 28 5.957 3.176 5.658 1.00 0.00 C ATOM 411 CD LYS A 28 6.247 3.910 6.956 1.00 0.00 C ATOM 412 CE LYS A 28 7.554 4.683 6.880 1.00 0.00 C ATOM 413 NZ LYS A 28 7.766 5.535 8.083 1.00 0.00 N ATOM 0 H LYS A 28 2.139 2.990 4.637 1.00 0.00 H new ATOM 0 HA LYS A 28 4.566 3.230 3.315 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.948 3.911 5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.104 2.229 6.151 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.454 2.206 5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.372 3.738 4.821 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.430 4.596 7.177 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.294 3.195 7.777 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.384 3.984 6.780 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.554 5.309 5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.668 6.045 7.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.987 6.220 8.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.791 4.936 8.933 1.00 0.00 H new ATOM 427 N LYS A 29 3.879 0.146 4.246 1.00 0.00 N ATOM 428 CA LYS A 29 4.260 -1.249 4.059 1.00 0.00 C ATOM 429 C LYS A 29 4.199 -1.636 2.585 1.00 0.00 C ATOM 430 O LYS A 29 5.059 -2.364 2.089 1.00 0.00 O ATOM 431 CB LYS A 29 3.343 -2.164 4.875 1.00 0.00 C ATOM 432 CG LYS A 29 4.015 -3.448 5.330 1.00 0.00 C ATOM 433 CD LYS A 29 3.027 -4.385 6.004 1.00 0.00 C ATOM 434 CE LYS A 29 2.925 -4.108 7.496 1.00 0.00 C ATOM 435 NZ LYS A 29 2.061 -2.929 7.784 1.00 0.00 N ATOM 0 H LYS A 29 3.016 0.280 4.772 1.00 0.00 H new ATOM 0 HA LYS A 29 5.286 -1.369 4.407 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.986 -1.621 5.750 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.467 -2.414 4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.465 -3.948 4.472 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.824 -3.211 6.022 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.045 -4.272 5.544 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.337 -5.418 5.845 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.522 -4.986 8.002 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.922 -3.936 7.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.565 -3.074 8.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.650 -2.074 7.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.364 -2.815 7.021 1.00 0.00 H new ATOM 449 N ALA A 30 3.179 -1.144 1.889 1.00 0.00 N ATOM 450 CA ALA A 30 3.009 -1.435 0.471 1.00 0.00 C ATOM 451 C ALA A 30 4.151 -0.846 -0.351 1.00 0.00 C ATOM 452 O ALA A 30 4.728 -1.521 -1.204 1.00 0.00 O ATOM 453 CB ALA A 30 1.672 -0.902 -0.020 1.00 0.00 C ATOM 0 H ALA A 30 2.457 -0.541 2.285 1.00 0.00 H new ATOM 0 HA ALA A 30 3.025 -2.517 0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.558 -1.126 -1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.864 -1.374 0.539 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.634 0.177 0.129 1.00 0.00 H new ATOM 459 N LEU A 31 4.471 0.416 -0.089 1.00 0.00 N ATOM 460 CA LEU A 31 5.544 1.097 -0.806 1.00 0.00 C ATOM 461 C LEU A 31 6.880 0.395 -0.583 1.00 0.00 C ATOM 462 O LEU A 31 7.511 -0.073 -1.530 1.00 0.00 O ATOM 463 CB LEU A 31 5.640 2.555 -0.355 1.00 0.00 C ATOM 464 CG LEU A 31 4.599 3.509 -0.941 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.525 4.788 -0.121 1.00 0.00 C ATOM 466 CD2 LEU A 31 4.921 3.823 -2.394 1.00 0.00 C ATOM 0 H LEU A 31 4.004 0.988 0.614 1.00 0.00 H new ATOM 0 HA LEU A 31 5.312 1.067 -1.871 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.559 2.584 0.732 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.631 2.929 -0.611 1.00 0.00 H new ATOM 0 HG LEU A 31 3.625 3.021 -0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.779 5.455 -0.553 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.246 4.547 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.498 5.280 -0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.169 4.503 -2.794 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.904 4.291 -2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.921 2.900 -2.974 1.00 0.00 H new ATOM 478 N GLU A 32 7.302 0.323 0.676 1.00 0.00 N ATOM 479 CA GLU A 32 8.561 -0.325 1.022 1.00 0.00 C ATOM 480 C GLU A 32 8.672 -1.693 0.356 1.00 0.00 C ATOM 481 O GLU A 32 9.646 -1.981 -0.340 1.00 0.00 O ATOM 482 CB GLU A 32 8.683 -0.473 2.540 1.00 0.00 C ATOM 483 CG GLU A 32 9.178 0.784 3.237 1.00 0.00 C ATOM 484 CD GLU A 32 10.435 1.346 2.602 1.00 0.00 C ATOM 485 OE1 GLU A 32 11.491 0.686 2.691 1.00 0.00 O ATOM 486 OE2 GLU A 32 10.363 2.446 2.015 1.00 0.00 O ATOM 0 H GLU A 32 6.791 0.705 1.472 1.00 0.00 H new ATOM 0 HA GLU A 32 9.374 0.303 0.658 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.710 -0.746 2.949 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.364 -1.294 2.763 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.394 1.541 3.213 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.374 0.560 4.286 1.00 0.00 H new ATOM 493 N THR A 33 7.666 -2.534 0.575 1.00 0.00 N ATOM 494 CA THR A 33 7.649 -3.872 -0.002 1.00 0.00 C ATOM 495 C THR A 33 7.655 -3.815 -1.525 1.00 0.00 C ATOM 496 O THR A 33 8.241 -4.673 -2.186 1.00 0.00 O ATOM 497 CB THR A 33 6.418 -4.671 0.466 1.00 0.00 C ATOM 498 OG1 THR A 33 6.429 -4.798 1.893 1.00 0.00 O ATOM 499 CG2 THR A 33 6.394 -6.052 -0.171 1.00 0.00 C ATOM 0 H THR A 33 6.852 -2.312 1.148 1.00 0.00 H new ATOM 0 HA THR A 33 8.552 -4.376 0.343 1.00 0.00 H new ATOM 0 HB THR A 33 5.523 -4.131 0.157 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.995 -4.016 2.294 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.516 -6.597 0.175 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.355 -5.952 -1.256 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.294 -6.598 0.111 1.00 0.00 H new ATOM 507 N CYS A 34 6.999 -2.800 -2.076 1.00 0.00 N ATOM 508 CA CYS A 34 6.928 -2.631 -3.523 1.00 0.00 C ATOM 509 C CYS A 34 7.947 -1.601 -4.000 1.00 0.00 C ATOM 510 O CYS A 34 7.640 -0.749 -4.833 1.00 0.00 O ATOM 511 CB CYS A 34 5.520 -2.204 -3.939 1.00 0.00 C ATOM 512 SG CYS A 34 4.263 -3.483 -3.709 1.00 0.00 S ATOM 0 H CYS A 34 6.509 -2.082 -1.543 1.00 0.00 H new ATOM 0 HA CYS A 34 7.161 -3.589 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.235 -1.322 -3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.536 -1.910 -4.988 1.00 0.00 H new ATOM 0 HG CYS A 34 3.354 -3.369 -4.632 1.00 0.00 H new ATOM 518 N GLY A 35 9.161 -1.684 -3.465 1.00 0.00 N ATOM 519 CA GLY A 35 10.206 -0.752 -3.847 1.00 0.00 C ATOM 520 C GLY A 35 9.668 0.635 -4.137 1.00 0.00 C ATOM 521 O GLY A 35 9.777 1.129 -5.258 1.00 0.00 O ATOM 0 H GLY A 35 9.440 -2.380 -2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.945 -0.692 -3.048 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.721 -1.130 -4.730 1.00 0.00 H new ATOM 525 N GLY A 36 9.084 1.265 -3.123 1.00 0.00 N ATOM 526 CA GLY A 36 8.534 2.597 -3.295 1.00 0.00 C ATOM 527 C GLY A 36 7.837 2.769 -4.630 1.00 0.00 C ATOM 528 O GLY A 36 8.278 3.551 -5.472 1.00 0.00 O ATOM 0 H GLY A 36 8.982 0.877 -2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.827 2.801 -2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.335 3.331 -3.210 1.00 0.00 H new ATOM 532 N ASP A 37 6.748 2.034 -4.826 1.00 0.00 N ATOM 533 CA ASP A 37 5.989 2.108 -6.069 1.00 0.00 C ATOM 534 C ASP A 37 4.519 2.406 -5.792 1.00 0.00 C ATOM 535 O ASP A 37 3.865 1.699 -5.024 1.00 0.00 O ATOM 536 CB ASP A 37 6.118 0.799 -6.849 1.00 0.00 C ATOM 537 CG ASP A 37 5.986 1.000 -8.346 1.00 0.00 C ATOM 538 OD1 ASP A 37 6.367 2.085 -8.833 1.00 0.00 O ATOM 539 OD2 ASP A 37 5.502 0.074 -9.029 1.00 0.00 O ATOM 0 H ASP A 37 6.371 1.380 -4.140 1.00 0.00 H new ATOM 0 HA ASP A 37 6.399 2.921 -6.668 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.084 0.343 -6.631 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.352 0.101 -6.510 1.00 0.00 H new ATOM 544 N LEU A 38 4.005 3.458 -6.420 1.00 0.00 N ATOM 545 CA LEU A 38 2.612 3.851 -6.240 1.00 0.00 C ATOM 546 C LEU A 38 1.673 2.851 -6.908 1.00 0.00 C ATOM 547 O LEU A 38 0.627 2.504 -6.360 1.00 0.00 O ATOM 548 CB LEU A 38 2.378 5.249 -6.814 1.00 0.00 C ATOM 549 CG LEU A 38 2.586 6.415 -5.847 1.00 0.00 C ATOM 550 CD1 LEU A 38 1.377 6.577 -4.939 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.849 6.208 -5.025 1.00 0.00 C ATOM 0 H LEU A 38 4.532 4.054 -7.058 1.00 0.00 H new ATOM 0 HA LEU A 38 2.399 3.863 -5.171 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.044 5.386 -7.666 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.358 5.297 -7.196 1.00 0.00 H new ATOM 0 HG LEU A 38 2.702 7.329 -6.430 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.543 7.411 -4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.491 6.773 -5.544 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.229 5.663 -4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.981 7.048 -4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.763 5.285 -4.452 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.710 6.143 -5.691 1.00 0.00 H new ATOM 563 N LYS A 39 2.056 2.389 -8.094 1.00 0.00 N ATOM 564 CA LYS A 39 1.252 1.426 -8.836 1.00 0.00 C ATOM 565 C LYS A 39 1.290 0.056 -8.168 1.00 0.00 C ATOM 566 O LYS A 39 0.265 -0.448 -7.708 1.00 0.00 O ATOM 567 CB LYS A 39 1.752 1.316 -10.278 1.00 0.00 C ATOM 568 CG LYS A 39 1.231 0.093 -11.011 1.00 0.00 C ATOM 569 CD LYS A 39 1.153 0.332 -12.510 1.00 0.00 C ATOM 570 CE LYS A 39 -0.200 0.896 -12.915 1.00 0.00 C ATOM 571 NZ LYS A 39 -0.289 2.361 -12.662 1.00 0.00 N ATOM 0 H LYS A 39 2.919 2.667 -8.562 1.00 0.00 H new ATOM 0 HA LYS A 39 0.221 1.780 -8.842 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.456 2.211 -10.826 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.842 1.290 -10.275 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.883 -0.757 -10.811 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.243 -0.166 -10.631 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.941 1.022 -12.811 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.331 -0.605 -13.039 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.374 0.699 -13.973 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.987 0.384 -12.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.042 2.770 -13.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.505 2.527 -11.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.618 2.810 -12.900 1.00 0.00 H new ATOM 585 N GLN A 40 2.477 -0.540 -8.117 1.00 0.00 N ATOM 586 CA GLN A 40 2.647 -1.852 -7.504 1.00 0.00 C ATOM 587 C GLN A 40 2.223 -1.827 -6.038 1.00 0.00 C ATOM 588 O GLN A 40 2.107 -2.871 -5.398 1.00 0.00 O ATOM 589 CB GLN A 40 4.102 -2.307 -7.618 1.00 0.00 C ATOM 590 CG GLN A 40 4.390 -3.113 -8.875 1.00 0.00 C ATOM 591 CD GLN A 40 4.174 -4.600 -8.678 1.00 0.00 C ATOM 592 OE1 GLN A 40 5.082 -5.322 -8.265 1.00 0.00 O ATOM 593 NE2 GLN A 40 2.966 -5.067 -8.973 1.00 0.00 N ATOM 0 H GLN A 40 3.335 -0.135 -8.493 1.00 0.00 H new ATOM 0 HA GLN A 40 2.010 -2.559 -8.036 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.750 -1.431 -7.601 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.356 -2.908 -6.745 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.748 -2.761 -9.683 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.420 -2.938 -9.186 1.00 0.00 H new ATOM 0 HE21 GLN A 40 2.243 -4.433 -9.312 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.761 -6.060 -8.860 1.00 0.00 H new ATOM 602 N ALA A 41 1.996 -0.627 -5.514 1.00 0.00 N ATOM 603 CA ALA A 41 1.584 -0.467 -4.125 1.00 0.00 C ATOM 604 C ALA A 41 0.139 -0.910 -3.926 1.00 0.00 C ATOM 605 O ALA A 41 -0.163 -1.685 -3.019 1.00 0.00 O ATOM 606 CB ALA A 41 1.759 0.980 -3.686 1.00 0.00 C ATOM 0 H ALA A 41 2.090 0.248 -6.030 1.00 0.00 H new ATOM 0 HA ALA A 41 2.220 -1.102 -3.508 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.448 1.085 -2.647 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.807 1.265 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.148 1.627 -4.315 1.00 0.00 H new ATOM 612 N GLU A 42 -0.751 -0.413 -4.780 1.00 0.00 N ATOM 613 CA GLU A 42 -2.165 -0.758 -4.695 1.00 0.00 C ATOM 614 C GLU A 42 -2.368 -2.263 -4.845 1.00 0.00 C ATOM 615 O GLU A 42 -3.032 -2.895 -4.023 1.00 0.00 O ATOM 616 CB GLU A 42 -2.960 -0.015 -5.771 1.00 0.00 C ATOM 617 CG GLU A 42 -4.301 -0.655 -6.089 1.00 0.00 C ATOM 618 CD GLU A 42 -5.338 0.356 -6.536 1.00 0.00 C ATOM 619 OE1 GLU A 42 -4.989 1.254 -7.330 1.00 0.00 O ATOM 620 OE2 GLU A 42 -6.500 0.249 -6.092 1.00 0.00 O ATOM 0 H GLU A 42 -0.518 0.229 -5.538 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.528 -0.456 -3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.125 1.012 -5.444 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.364 0.033 -6.683 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.166 -1.402 -6.871 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.667 -1.180 -5.207 1.00 0.00 H new ATOM 627 N ILE A 43 -1.793 -2.829 -5.900 1.00 0.00 N ATOM 628 CA ILE A 43 -1.910 -4.259 -6.158 1.00 0.00 C ATOM 629 C ILE A 43 -1.573 -5.071 -4.913 1.00 0.00 C ATOM 630 O ILE A 43 -2.342 -5.938 -4.498 1.00 0.00 O ATOM 631 CB ILE A 43 -0.988 -4.700 -7.311 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.434 -4.056 -8.625 1.00 0.00 C ATOM 633 CG2 ILE A 43 -0.983 -6.217 -7.433 1.00 0.00 C ATOM 634 CD1 ILE A 43 -0.338 -3.985 -9.665 1.00 0.00 C ATOM 0 H ILE A 43 -1.241 -2.319 -6.590 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.946 -4.445 -6.441 1.00 0.00 H new ATOM 0 HB ILE A 43 0.027 -4.368 -7.093 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.273 -4.621 -9.031 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.797 -3.048 -8.422 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.327 -6.514 -8.252 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.623 -6.656 -6.502 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.995 -6.569 -7.633 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.725 -3.517 -10.570 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.493 -3.395 -9.278 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.009 -4.992 -9.897 1.00 0.00 H new ATOM 646 N TRP A 44 -0.420 -4.784 -4.320 1.00 0.00 N ATOM 647 CA TRP A 44 0.019 -5.487 -3.120 1.00 0.00 C ATOM 648 C TRP A 44 -1.071 -5.476 -2.053 1.00 0.00 C ATOM 649 O TRP A 44 -1.628 -6.519 -1.710 1.00 0.00 O ATOM 650 CB TRP A 44 1.295 -4.850 -2.568 1.00 0.00 C ATOM 651 CG TRP A 44 1.919 -5.637 -1.456 1.00 0.00 C ATOM 652 CD1 TRP A 44 2.676 -6.768 -1.576 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.838 -5.354 -0.055 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.070 -7.204 -0.334 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.570 -6.353 0.616 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.220 -4.352 0.699 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.698 -6.378 2.002 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.348 -4.378 2.074 1.00 0.00 C ATOM 659 CH2 TRP A 44 2.082 -5.385 2.714 1.00 0.00 C ATOM 0 H TRP A 44 0.228 -4.069 -4.651 1.00 0.00 H new ATOM 0 HA TRP A 44 0.226 -6.522 -3.392 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.018 -4.742 -3.377 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.066 -3.847 -2.209 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.928 -7.249 -2.510 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.642 -8.028 -0.149 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.652 -3.571 0.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.263 -7.153 2.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.874 -3.609 2.666 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.163 -5.377 3.791 1.00 0.00 H new ATOM 670 N LEU A 45 -1.372 -4.291 -1.533 1.00 0.00 N ATOM 671 CA LEU A 45 -2.397 -4.144 -0.505 1.00 0.00 C ATOM 672 C LEU A 45 -3.557 -5.104 -0.752 1.00 0.00 C ATOM 673 O LEU A 45 -3.993 -5.814 0.154 1.00 0.00 O ATOM 674 CB LEU A 45 -2.910 -2.704 -0.471 1.00 0.00 C ATOM 675 CG LEU A 45 -2.019 -1.691 0.250 1.00 0.00 C ATOM 676 CD1 LEU A 45 -2.401 -0.272 -0.138 1.00 0.00 C ATOM 677 CD2 LEU A 45 -2.113 -1.877 1.758 1.00 0.00 C ATOM 0 H LEU A 45 -0.921 -3.418 -1.806 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.948 -4.386 0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.053 -2.366 -1.497 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.890 -2.700 0.006 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.987 -1.863 -0.054 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.756 0.434 0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.282 -0.144 -1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.440 -0.087 0.136 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.473 -1.148 2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.145 -1.732 2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.789 -2.884 2.021 1.00 0.00 H new ATOM 689 N HIS A 46 -4.051 -5.121 -1.986 1.00 0.00 N ATOM 690 CA HIS A 46 -5.159 -5.995 -2.354 1.00 0.00 C ATOM 691 C HIS A 46 -4.794 -7.459 -2.126 1.00 0.00 C ATOM 692 O HIS A 46 -5.542 -8.205 -1.493 1.00 0.00 O ATOM 693 CB HIS A 46 -5.547 -5.775 -3.816 1.00 0.00 C ATOM 694 CG HIS A 46 -6.029 -4.387 -4.106 1.00 0.00 C ATOM 695 ND1 HIS A 46 -6.642 -3.591 -3.162 1.00 0.00 N ATOM 696 CD2 HIS A 46 -5.984 -3.654 -5.242 1.00 0.00 C ATOM 697 CE1 HIS A 46 -6.955 -2.429 -3.705 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.565 -2.440 -4.967 1.00 0.00 N ATOM 0 H HIS A 46 -3.702 -4.540 -2.748 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.011 -5.748 -1.720 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.686 -5.991 -4.448 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.328 -6.486 -4.087 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.569 -3.965 -6.189 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.446 -1.609 -3.203 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.677 -1.672 -5.629 1.00 0.00 H new ATOM 707 N LYS A 47 -3.641 -7.864 -2.648 1.00 0.00 N ATOM 708 CA LYS A 47 -3.176 -9.239 -2.502 1.00 0.00 C ATOM 709 C LYS A 47 -3.108 -9.637 -1.031 1.00 0.00 C ATOM 710 O LYS A 47 -3.543 -10.724 -0.653 1.00 0.00 O ATOM 711 CB LYS A 47 -1.800 -9.404 -3.150 1.00 0.00 C ATOM 712 CG LYS A 47 -1.861 -9.805 -4.614 1.00 0.00 C ATOM 713 CD LYS A 47 -2.629 -8.786 -5.439 1.00 0.00 C ATOM 714 CE LYS A 47 -2.904 -9.300 -6.844 1.00 0.00 C ATOM 715 NZ LYS A 47 -4.134 -10.139 -6.897 1.00 0.00 N ATOM 0 H LYS A 47 -3.011 -7.260 -3.176 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.889 -9.893 -3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.251 -8.466 -3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.236 -10.157 -2.599 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -0.849 -9.905 -5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.337 -10.782 -4.705 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.572 -8.552 -4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.060 -7.858 -5.495 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.011 -8.456 -7.525 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.051 -9.884 -7.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.287 -10.470 -7.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.023 -10.958 -6.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.952 -9.575 -6.591 1.00 0.00 H new ATOM 729 N GLU A 48 -2.562 -8.749 -0.206 1.00 0.00 N ATOM 730 CA GLU A 48 -2.439 -9.009 1.223 1.00 0.00 C ATOM 731 C GLU A 48 -3.810 -9.037 1.891 1.00 0.00 C ATOM 732 O GLU A 48 -4.061 -9.845 2.784 1.00 0.00 O ATOM 733 CB GLU A 48 -1.559 -7.946 1.884 1.00 0.00 C ATOM 734 CG GLU A 48 -0.078 -8.111 1.587 1.00 0.00 C ATOM 735 CD GLU A 48 0.184 -8.582 0.169 1.00 0.00 C ATOM 736 OE1 GLU A 48 0.233 -9.811 -0.047 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.339 -7.722 -0.723 1.00 0.00 O ATOM 0 H GLU A 48 -2.198 -7.844 -0.503 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.973 -9.986 1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.881 -6.960 1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.711 -7.980 2.963 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.429 -7.160 1.750 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.352 -8.826 2.289 1.00 0.00 H new ATOM 744 N ALA A 49 -4.694 -8.146 1.452 1.00 0.00 N ATOM 745 CA ALA A 49 -6.040 -8.069 2.005 1.00 0.00 C ATOM 746 C ALA A 49 -6.809 -9.363 1.763 1.00 0.00 C ATOM 747 O ALA A 49 -7.619 -9.779 2.591 1.00 0.00 O ATOM 748 CB ALA A 49 -6.790 -6.888 1.407 1.00 0.00 C ATOM 0 H ALA A 49 -4.501 -7.468 0.715 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.955 -7.924 3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.794 -6.843 1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.258 -5.965 1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.856 -7.009 0.326 1.00 0.00 H new ATOM 754 N GLN A 50 -6.550 -9.995 0.622 1.00 0.00 N ATOM 755 CA GLN A 50 -7.219 -11.242 0.271 1.00 0.00 C ATOM 756 C GLN A 50 -6.531 -12.433 0.930 1.00 0.00 C ATOM 757 O GLN A 50 -7.189 -13.358 1.406 1.00 0.00 O ATOM 758 CB GLN A 50 -7.239 -11.425 -1.248 1.00 0.00 C ATOM 759 CG GLN A 50 -7.284 -12.880 -1.685 1.00 0.00 C ATOM 760 CD GLN A 50 -7.985 -13.068 -3.016 1.00 0.00 C ATOM 761 OE1 GLN A 50 -8.524 -12.119 -3.586 1.00 0.00 O ATOM 762 NE2 GLN A 50 -7.980 -14.297 -3.519 1.00 0.00 N ATOM 0 H GLN A 50 -5.882 -9.664 -0.074 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.244 -11.190 0.637 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.105 -10.905 -1.657 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.353 -10.954 -1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.267 -13.266 -1.757 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -7.795 -13.469 -0.923 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.521 -15.054 -3.012 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.435 -14.484 -4.412 1.00 0.00 H new ATOM 771 N LYS A 51 -5.203 -12.405 0.952 1.00 0.00 N ATOM 772 CA LYS A 51 -4.424 -13.482 1.553 1.00 0.00 C ATOM 773 C LYS A 51 -4.644 -13.536 3.061 1.00 0.00 C ATOM 774 O LYS A 51 -4.810 -14.613 3.634 1.00 0.00 O ATOM 775 CB LYS A 51 -2.936 -13.293 1.250 1.00 0.00 C ATOM 776 CG LYS A 51 -2.564 -13.605 -0.189 1.00 0.00 C ATOM 777 CD LYS A 51 -1.339 -12.821 -0.631 1.00 0.00 C ATOM 778 CE LYS A 51 -0.065 -13.390 -0.026 1.00 0.00 C ATOM 779 NZ LYS A 51 0.454 -14.545 -0.811 1.00 0.00 N ATOM 0 H LYS A 51 -4.643 -11.648 0.560 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.759 -14.425 1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.656 -12.264 1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.355 -13.933 1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.371 -14.673 -0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -3.404 -13.368 -0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.267 -12.840 -1.718 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.448 -11.777 -0.337 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.695 -12.610 0.019 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.259 -13.705 0.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.323 -14.904 -0.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.261 -15.299 -0.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.663 -14.238 -1.782 1.00 0.00 H new ATOM 793 N GLU A 52 -4.645 -12.369 3.697 1.00 0.00 N ATOM 794 CA GLU A 52 -4.846 -12.286 5.139 1.00 0.00 C ATOM 795 C GLU A 52 -6.332 -12.290 5.483 1.00 0.00 C ATOM 796 O GLU A 52 -6.819 -13.189 6.168 1.00 0.00 O ATOM 797 CB GLU A 52 -4.186 -11.022 5.696 1.00 0.00 C ATOM 798 CG GLU A 52 -2.719 -10.888 5.326 1.00 0.00 C ATOM 799 CD GLU A 52 -1.920 -10.135 6.372 1.00 0.00 C ATOM 800 OE1 GLU A 52 -2.420 -9.109 6.877 1.00 0.00 O ATOM 801 OE2 GLU A 52 -0.793 -10.574 6.685 1.00 0.00 O ATOM 0 H GLU A 52 -4.509 -11.469 3.237 1.00 0.00 H new ATOM 0 HA GLU A 52 -4.383 -13.161 5.595 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.726 -10.149 5.329 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.280 -11.022 6.782 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.290 -11.881 5.192 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.635 -10.372 4.369 1.00 0.00 H new ATOM 808 N GLY A 53 -7.048 -11.278 5.002 1.00 0.00 N ATOM 809 CA GLY A 53 -8.472 -11.184 5.269 1.00 0.00 C ATOM 810 C GLY A 53 -8.824 -9.978 6.118 1.00 0.00 C ATOM 811 O GLY A 53 -9.124 -10.112 7.304 1.00 0.00 O ATOM 0 H GLY A 53 -6.668 -10.522 4.433 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.013 -11.130 4.324 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.804 -12.090 5.775 1.00 0.00 H new ATOM 815 N TRP A 54 -8.785 -8.798 5.510 1.00 0.00 N ATOM 816 CA TRP A 54 -9.101 -7.563 6.219 1.00 0.00 C ATOM 817 C TRP A 54 -10.543 -7.141 5.960 1.00 0.00 C ATOM 818 O TRP A 54 -11.266 -7.794 5.208 1.00 0.00 O ATOM 819 CB TRP A 54 -8.146 -6.447 5.792 1.00 0.00 C ATOM 820 CG TRP A 54 -6.706 -6.762 6.065 1.00 0.00 C ATOM 821 CD1 TRP A 54 -6.206 -7.452 7.132 1.00 0.00 C ATOM 822 CD2 TRP A 54 -5.581 -6.396 5.258 1.00 0.00 C ATOM 823 NE1 TRP A 54 -4.838 -7.537 7.037 1.00 0.00 N ATOM 824 CE2 TRP A 54 -4.430 -6.898 5.896 1.00 0.00 C ATOM 825 CE3 TRP A 54 -5.435 -5.695 4.058 1.00 0.00 C ATOM 826 CZ2 TRP A 54 -3.152 -6.719 5.374 1.00 0.00 C ATOM 827 CZ3 TRP A 54 -4.165 -5.518 3.541 1.00 0.00 C ATOM 828 CH2 TRP A 54 -3.038 -6.029 4.198 1.00 0.00 C ATOM 0 H TRP A 54 -8.538 -8.670 4.529 1.00 0.00 H new ATOM 0 HA TRP A 54 -8.981 -7.745 7.287 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -8.273 -6.257 4.726 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -8.415 -5.529 6.314 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -6.799 -7.869 7.933 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.225 -8.001 7.708 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -6.298 -5.299 3.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -2.282 -7.111 5.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -4.040 -4.977 2.615 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -2.060 -5.875 3.768 1.00 0.00 H new ATOM 839 N SER A 55 -10.956 -6.044 6.588 1.00 0.00 N ATOM 840 CA SER A 55 -12.314 -5.537 6.428 1.00 0.00 C ATOM 841 C SER A 55 -12.452 -4.755 5.124 1.00 0.00 C ATOM 842 O SER A 55 -13.332 -5.034 4.310 1.00 0.00 O ATOM 843 CB SER A 55 -12.691 -4.645 7.612 1.00 0.00 C ATOM 844 OG SER A 55 -14.031 -4.197 7.507 1.00 0.00 O ATOM 0 H SER A 55 -10.370 -5.490 7.212 1.00 0.00 H new ATOM 0 HA SER A 55 -12.992 -6.390 6.394 1.00 0.00 H new ATOM 0 HB2 SER A 55 -12.561 -5.197 8.543 1.00 0.00 H new ATOM 0 HB3 SER A 55 -12.020 -3.787 7.653 1.00 0.00 H new ATOM 0 HG SER A 55 -14.248 -3.630 8.276 1.00 0.00 H new ATOM 850 N LYS A 56 -11.575 -3.775 4.934 1.00 0.00 N ATOM 851 CA LYS A 56 -11.596 -2.952 3.731 1.00 0.00 C ATOM 852 C LYS A 56 -10.899 -3.662 2.575 1.00 0.00 C ATOM 853 O LYS A 56 -9.829 -4.245 2.747 1.00 0.00 O ATOM 854 CB LYS A 56 -10.922 -1.605 3.998 1.00 0.00 C ATOM 855 CG LYS A 56 -11.241 -0.548 2.954 1.00 0.00 C ATOM 856 CD LYS A 56 -12.684 -0.084 3.054 1.00 0.00 C ATOM 857 CE LYS A 56 -12.878 1.278 2.405 1.00 0.00 C ATOM 858 NZ LYS A 56 -12.930 1.182 0.920 1.00 0.00 N ATOM 0 H LYS A 56 -10.840 -3.531 5.598 1.00 0.00 H new ATOM 0 HA LYS A 56 -12.637 -2.781 3.455 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -11.231 -1.241 4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -9.842 -1.750 4.038 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.574 0.304 3.082 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -11.055 -0.951 1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -13.336 -0.813 2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -12.979 -0.034 4.102 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -13.801 1.727 2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -12.063 1.939 2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -13.063 2.131 0.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -12.040 0.777 0.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -13.724 0.571 0.639 1.00 0.00 H new ATOM 872 N ALA A 57 -11.511 -3.607 1.396 1.00 0.00 N ATOM 873 CA ALA A 57 -10.947 -4.241 0.212 1.00 0.00 C ATOM 874 C ALA A 57 -11.685 -3.805 -1.049 1.00 0.00 C ATOM 875 O ALA A 57 -12.817 -3.326 -0.982 1.00 0.00 O ATOM 876 CB ALA A 57 -10.989 -5.755 0.353 1.00 0.00 C ATOM 0 H ALA A 57 -12.398 -3.129 1.236 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.908 -3.924 0.121 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.564 -6.215 -0.539 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -10.411 -6.055 1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.022 -6.081 0.473 1.00 0.00 H new ATOM 882 N ALA A 58 -11.038 -3.973 -2.197 1.00 0.00 N ATOM 883 CA ALA A 58 -11.634 -3.598 -3.473 1.00 0.00 C ATOM 884 C ALA A 58 -12.240 -4.810 -4.173 1.00 0.00 C ATOM 885 O ALA A 58 -13.432 -4.829 -4.481 1.00 0.00 O ATOM 886 CB ALA A 58 -10.596 -2.935 -4.366 1.00 0.00 C ATOM 0 H ALA A 58 -10.100 -4.367 -2.270 1.00 0.00 H new ATOM 0 HA ALA A 58 -12.436 -2.886 -3.276 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -11.055 -2.660 -5.316 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -10.213 -2.040 -3.876 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -9.775 -3.629 -4.547 1.00 0.00 H new ATOM 892 N SER A 59 -11.412 -5.819 -4.423 1.00 0.00 N ATOM 893 CA SER A 59 -11.865 -7.033 -5.091 1.00 0.00 C ATOM 894 C SER A 59 -12.679 -7.905 -4.140 1.00 0.00 C ATOM 895 O SER A 59 -12.288 -8.126 -2.995 1.00 0.00 O ATOM 896 CB SER A 59 -10.670 -7.822 -5.629 1.00 0.00 C ATOM 897 OG SER A 59 -9.835 -8.264 -4.573 1.00 0.00 O ATOM 0 H SER A 59 -10.423 -5.820 -4.173 1.00 0.00 H new ATOM 0 HA SER A 59 -12.503 -6.742 -5.925 1.00 0.00 H new ATOM 0 HB2 SER A 59 -11.024 -8.680 -6.201 1.00 0.00 H new ATOM 0 HB3 SER A 59 -10.096 -7.198 -6.314 1.00 0.00 H new ATOM 0 HG SER A 59 -9.079 -8.767 -4.942 1.00 0.00 H new ATOM 903 N GLY A 60 -13.815 -8.399 -4.624 1.00 0.00 N ATOM 904 CA GLY A 60 -14.666 -9.241 -3.805 1.00 0.00 C ATOM 905 C GLY A 60 -14.936 -10.589 -4.444 1.00 0.00 C ATOM 906 O GLY A 60 -14.195 -11.552 -4.249 1.00 0.00 O ATOM 0 H GLY A 60 -14.161 -8.231 -5.569 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -14.196 -9.391 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -15.613 -8.731 -3.626 1.00 0.00 H new ATOM 910 N PRO A 61 -16.022 -10.670 -5.227 1.00 0.00 N ATOM 911 CA PRO A 61 -16.413 -11.905 -5.912 1.00 0.00 C ATOM 912 C PRO A 61 -15.453 -12.273 -7.038 1.00 0.00 C ATOM 913 O PRO A 61 -15.122 -13.444 -7.226 1.00 0.00 O ATOM 914 CB PRO A 61 -17.797 -11.575 -6.476 1.00 0.00 C ATOM 915 CG PRO A 61 -17.802 -10.093 -6.625 1.00 0.00 C ATOM 916 CD PRO A 61 -16.951 -9.562 -5.505 1.00 0.00 C ATOM 0 HA PRO A 61 -16.405 -12.763 -5.240 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -17.963 -12.070 -7.433 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -18.588 -11.908 -5.804 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -17.401 -9.797 -7.594 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -18.816 -9.698 -6.566 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -16.420 -8.657 -5.799 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -17.550 -9.311 -4.630 1.00 0.00 H new ATOM 924 N SER A 62 -15.010 -11.266 -7.784 1.00 0.00 N ATOM 925 CA SER A 62 -14.090 -11.485 -8.894 1.00 0.00 C ATOM 926 C SER A 62 -12.682 -11.022 -8.532 1.00 0.00 C ATOM 927 O SER A 62 -12.504 -10.126 -7.707 1.00 0.00 O ATOM 928 CB SER A 62 -14.577 -10.745 -10.141 1.00 0.00 C ATOM 929 OG SER A 62 -13.957 -11.253 -11.310 1.00 0.00 O ATOM 0 H SER A 62 -15.273 -10.291 -7.640 1.00 0.00 H new ATOM 0 HA SER A 62 -14.060 -12.554 -9.103 1.00 0.00 H new ATOM 0 HB2 SER A 62 -15.659 -10.844 -10.227 1.00 0.00 H new ATOM 0 HB3 SER A 62 -14.361 -9.681 -10.044 1.00 0.00 H new ATOM 0 HG SER A 62 -14.286 -10.765 -12.093 1.00 0.00 H new ATOM 935 N SER A 63 -11.684 -11.640 -9.156 1.00 0.00 N ATOM 936 CA SER A 63 -10.291 -11.295 -8.898 1.00 0.00 C ATOM 937 C SER A 63 -9.558 -10.985 -10.199 1.00 0.00 C ATOM 938 O SER A 63 -9.325 -11.871 -11.020 1.00 0.00 O ATOM 939 CB SER A 63 -9.588 -12.438 -8.163 1.00 0.00 C ATOM 940 OG SER A 63 -9.667 -13.644 -8.902 1.00 0.00 O ATOM 0 H SER A 63 -11.814 -12.382 -9.844 1.00 0.00 H new ATOM 0 HA SER A 63 -10.274 -10.404 -8.270 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.543 -12.178 -7.995 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.043 -12.578 -7.182 1.00 0.00 H new ATOM 0 HG SER A 63 -9.564 -13.450 -9.857 1.00 0.00 H new ATOM 946 N GLY A 64 -9.195 -9.718 -10.380 1.00 0.00 N ATOM 947 CA GLY A 64 -8.492 -9.312 -11.583 1.00 0.00 C ATOM 948 C GLY A 64 -8.515 -7.811 -11.789 1.00 0.00 C ATOM 949 O GLY A 64 -9.318 -7.106 -11.178 1.00 0.00 O ATOM 0 H GLY A 64 -9.375 -8.966 -9.715 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -7.458 -9.652 -11.528 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.943 -9.801 -12.446 1.00 0.00 H new TER 953 GLY A 64