USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 485 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 15 GLN : amide:sc= 0.0776 K(o=0.19,f=-0.98) USER MOD Set 1.2: A 31 TYR OH : rot -6:sc= 0.11 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0568) USER MOD Single : A 4 GLN : amide:sc= 0.0792 K(o=0.079,f=-1.2) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -164:sc= 0.446 USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= -0.113 (180deg=-0.79) USER MOD Single : A 22 ASN : amide:sc= -0.495 X(o=-0.49,f=-0.033) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.723 K(o=0.72,f=-0.63) USER MOD Single : A 29 CYS SG : rot -94:sc= 0.571 USER MOD Single : A 32 GLN : amide:sc= 0.261 K(o=0.26,f=-1.4) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 38 SER OG : rot 77:sc= 1.28 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 163:sc= -0.0327 (180deg=-0.243) USER MOD Single : A 52 GLN : amide:sc= -0.14 K(o=-0.14,f=-0.83) USER MOD Single : A 53 SER OG : rot 125:sc= 0.746 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -166:sc= -0.0662 (180deg=-0.36) USER MOD Single : A 60 HIS : no HD1:sc= -0.0173 X(o=-0.017,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.283 -6.344 9.067 1.00 0.00 N ATOM 2 CA MET A 1 20.160 -6.545 10.240 1.00 0.00 C ATOM 3 C MET A 1 20.068 -5.375 11.216 1.00 0.00 C ATOM 4 O MET A 1 19.597 -5.532 12.340 1.00 0.00 O ATOM 5 CB MET A 1 21.613 -6.731 9.796 1.00 0.00 C ATOM 6 CG MET A 1 22.590 -6.818 10.960 1.00 0.00 C ATOM 7 SD MET A 1 22.156 -8.109 12.138 1.00 0.00 S ATOM 8 CE MET A 1 23.368 -7.813 13.421 1.00 0.00 C ATOM 0 H1 MET A 1 19.370 -7.157 8.425 1.00 0.00 H new ATOM 0 H2 MET A 1 18.296 -6.256 9.383 1.00 0.00 H new ATOM 0 H3 MET A 1 19.565 -5.477 8.567 1.00 0.00 H new ATOM 0 HA MET A 1 19.819 -7.445 10.752 1.00 0.00 H new ATOM 0 HB2 MET A 1 21.690 -7.639 9.197 1.00 0.00 H new ATOM 0 HB3 MET A 1 21.899 -5.899 9.152 1.00 0.00 H new ATOM 0 HG2 MET A 1 23.592 -7.006 10.574 1.00 0.00 H new ATOM 0 HG3 MET A 1 22.621 -5.858 11.475 1.00 0.00 H new ATOM 0 HE1 MET A 1 23.230 -8.535 14.226 1.00 0.00 H new ATOM 0 HE2 MET A 1 24.370 -7.919 13.006 1.00 0.00 H new ATOM 0 HE3 MET A 1 23.243 -6.804 13.814 1.00 0.00 H new ATOM 20 N LYS A 2 20.513 -4.198 10.787 1.00 0.00 N ATOM 21 CA LYS A 2 20.641 -3.064 11.695 1.00 0.00 C ATOM 22 C LYS A 2 19.650 -1.953 11.368 1.00 0.00 C ATOM 23 O LYS A 2 19.563 -0.959 12.088 1.00 0.00 O ATOM 24 CB LYS A 2 22.074 -2.525 11.663 1.00 0.00 C ATOM 25 CG LYS A 2 22.558 -2.139 10.275 1.00 0.00 C ATOM 26 CD LYS A 2 24.035 -1.781 10.283 1.00 0.00 C ATOM 27 CE LYS A 2 24.550 -1.465 8.887 1.00 0.00 C ATOM 28 NZ LYS A 2 23.914 -0.251 8.313 1.00 0.00 N ATOM 0 H LYS A 2 20.789 -4.005 9.824 1.00 0.00 H new ATOM 0 HA LYS A 2 20.409 -3.419 12.699 1.00 0.00 H new ATOM 0 HB2 LYS A 2 22.138 -1.653 12.314 1.00 0.00 H new ATOM 0 HB3 LYS A 2 22.745 -3.280 12.074 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.386 -2.965 9.585 1.00 0.00 H new ATOM 0 HG3 LYS A 2 21.979 -1.292 9.908 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.196 -0.921 10.933 1.00 0.00 H new ATOM 0 HD3 LYS A 2 24.607 -2.609 10.702 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.630 -1.324 8.924 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.362 -2.315 8.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.367 -0.017 7.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 22.901 -0.430 8.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 24.027 0.545 8.972 1.00 0.00 H new ATOM 42 N ARG A 3 18.906 -2.109 10.284 1.00 0.00 N ATOM 43 CA ARG A 3 17.917 -1.108 9.913 1.00 0.00 C ATOM 44 C ARG A 3 16.505 -1.677 9.888 1.00 0.00 C ATOM 45 O ARG A 3 15.539 -0.918 9.863 1.00 0.00 O ATOM 46 CB ARG A 3 18.271 -0.469 8.566 1.00 0.00 C ATOM 47 CG ARG A 3 19.173 0.743 8.718 1.00 0.00 C ATOM 48 CD ARG A 3 18.461 1.850 9.478 1.00 0.00 C ATOM 49 NE ARG A 3 19.345 2.959 9.832 1.00 0.00 N ATOM 50 CZ ARG A 3 18.992 4.237 9.731 1.00 0.00 C ATOM 51 NH1 ARG A 3 17.832 4.559 9.166 1.00 0.00 N ATOM 52 NH2 ARG A 3 19.802 5.194 10.171 1.00 0.00 N ATOM 0 H ARG A 3 18.966 -2.908 9.653 1.00 0.00 H new ATOM 0 HA ARG A 3 17.937 -0.335 10.681 1.00 0.00 H new ATOM 0 HB2 ARG A 3 18.764 -1.208 7.935 1.00 0.00 H new ATOM 0 HB3 ARG A 3 17.354 -0.174 8.055 1.00 0.00 H new ATOM 0 HG2 ARG A 3 20.084 0.461 9.245 1.00 0.00 H new ATOM 0 HG3 ARG A 3 19.473 1.105 7.735 1.00 0.00 H new ATOM 0 HD2 ARG A 3 17.638 2.228 8.872 1.00 0.00 H new ATOM 0 HD3 ARG A 3 18.024 1.436 10.387 1.00 0.00 H new ATOM 0 HE ARG A 3 20.281 2.741 10.174 1.00 0.00 H new ATOM 0 HH11 ARG A 3 17.217 3.827 8.812 1.00 0.00 H new ATOM 0 HH12 ARG A 3 17.558 5.538 9.087 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.700 4.950 10.589 1.00 0.00 H new ATOM 0 HH22 ARG A 3 19.526 6.173 10.091 1.00 0.00 H new ATOM 66 N GLN A 4 16.390 -3.008 9.903 1.00 0.00 N ATOM 67 CA GLN A 4 15.083 -3.674 9.925 1.00 0.00 C ATOM 68 C GLN A 4 14.180 -3.164 8.803 1.00 0.00 C ATOM 69 O GLN A 4 12.960 -3.079 8.963 1.00 0.00 O ATOM 70 CB GLN A 4 14.393 -3.450 11.277 1.00 0.00 C ATOM 71 CG GLN A 4 14.820 -4.412 12.379 1.00 0.00 C ATOM 72 CD GLN A 4 16.280 -4.279 12.777 1.00 0.00 C ATOM 73 OE1 GLN A 4 16.866 -3.199 12.724 1.00 0.00 O ATOM 74 NE2 GLN A 4 16.876 -5.385 13.190 1.00 0.00 N ATOM 0 H GLN A 4 17.186 -3.646 9.900 1.00 0.00 H new ATOM 0 HA GLN A 4 15.254 -4.740 9.775 1.00 0.00 H new ATOM 0 HB2 GLN A 4 14.593 -2.430 11.607 1.00 0.00 H new ATOM 0 HB3 GLN A 4 13.315 -3.535 11.138 1.00 0.00 H new ATOM 0 HG2 GLN A 4 14.197 -4.243 13.257 1.00 0.00 H new ATOM 0 HG3 GLN A 4 14.635 -5.434 12.048 1.00 0.00 H new ATOM 0 HE21 GLN A 4 16.358 -6.263 13.220 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.854 -5.360 13.478 1.00 0.00 H new ATOM 83 N LYS A 5 14.785 -2.850 7.663 1.00 0.00 N ATOM 84 CA LYS A 5 14.063 -2.254 6.547 1.00 0.00 C ATOM 85 C LYS A 5 12.960 -3.170 6.035 1.00 0.00 C ATOM 86 O LYS A 5 11.845 -2.717 5.791 1.00 0.00 O ATOM 87 CB LYS A 5 15.028 -1.888 5.418 1.00 0.00 C ATOM 88 CG LYS A 5 15.972 -3.010 5.037 1.00 0.00 C ATOM 89 CD LYS A 5 16.886 -2.596 3.898 1.00 0.00 C ATOM 90 CE LYS A 5 17.907 -3.671 3.577 1.00 0.00 C ATOM 91 NZ LYS A 5 18.833 -3.252 2.493 1.00 0.00 N ATOM 0 H LYS A 5 15.779 -3.000 7.488 1.00 0.00 H new ATOM 0 HA LYS A 5 13.588 -1.343 6.911 1.00 0.00 H new ATOM 0 HB2 LYS A 5 14.452 -1.596 4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 5 15.613 -1.019 5.719 1.00 0.00 H new ATOM 0 HG2 LYS A 5 16.571 -3.294 5.902 1.00 0.00 H new ATOM 0 HG3 LYS A 5 15.397 -3.889 4.744 1.00 0.00 H new ATOM 0 HD2 LYS A 5 16.289 -2.385 3.011 1.00 0.00 H new ATOM 0 HD3 LYS A 5 17.401 -1.673 4.162 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.481 -3.906 4.474 1.00 0.00 H new ATOM 0 HE3 LYS A 5 17.391 -4.584 3.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 19.514 -4.015 2.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 18.289 -3.053 1.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.345 -2.395 2.785 1.00 0.00 H new ATOM 105 N ARG A 6 13.248 -4.462 5.903 1.00 0.00 N ATOM 106 CA ARG A 6 12.240 -5.396 5.419 1.00 0.00 C ATOM 107 C ARG A 6 11.120 -5.525 6.436 1.00 0.00 C ATOM 108 O ARG A 6 9.962 -5.652 6.075 1.00 0.00 O ATOM 109 CB ARG A 6 12.813 -6.786 5.137 1.00 0.00 C ATOM 110 CG ARG A 6 11.734 -7.745 4.660 1.00 0.00 C ATOM 111 CD ARG A 6 12.121 -9.197 4.832 1.00 0.00 C ATOM 112 NE ARG A 6 10.933 -10.048 4.820 1.00 0.00 N ATOM 113 CZ ARG A 6 10.949 -11.377 4.810 1.00 0.00 C ATOM 114 NH1 ARG A 6 12.093 -12.043 4.731 1.00 0.00 N ATOM 115 NH2 ARG A 6 9.802 -12.036 4.863 1.00 0.00 N ATOM 0 H ARG A 6 14.153 -4.879 6.120 1.00 0.00 H new ATOM 0 HA ARG A 6 11.862 -4.991 4.480 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.596 -6.712 4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.278 -7.180 6.041 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.813 -7.552 5.211 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.523 -7.552 3.608 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.798 -9.496 4.032 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.659 -9.327 5.771 1.00 0.00 H new ATOM 0 HE ARG A 6 10.023 -9.587 4.819 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.976 -11.535 4.677 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.090 -13.063 4.724 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.921 -11.524 4.911 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.799 -13.056 4.856 1.00 0.00 H new ATOM 129 N ASP A 7 11.483 -5.492 7.708 1.00 0.00 N ATOM 130 CA ASP A 7 10.509 -5.579 8.793 1.00 0.00 C ATOM 131 C ASP A 7 9.490 -4.447 8.675 1.00 0.00 C ATOM 132 O ASP A 7 8.268 -4.659 8.638 1.00 0.00 O ATOM 133 CB ASP A 7 11.237 -5.484 10.137 1.00 0.00 C ATOM 134 CG ASP A 7 10.324 -5.676 11.326 1.00 0.00 C ATOM 135 OD1 ASP A 7 10.044 -6.840 11.689 1.00 0.00 O ATOM 136 OD2 ASP A 7 9.883 -4.667 11.903 1.00 0.00 O ATOM 0 H ASP A 7 12.450 -5.405 8.019 1.00 0.00 H new ATOM 0 HA ASP A 7 9.984 -6.532 8.729 1.00 0.00 H new ATOM 0 HB2 ASP A 7 12.026 -6.235 10.169 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.721 -4.510 10.212 1.00 0.00 H new ATOM 141 N ARG A 8 10.028 -3.244 8.569 1.00 0.00 N ATOM 142 CA ARG A 8 9.232 -2.037 8.467 1.00 0.00 C ATOM 143 C ARG A 8 8.412 -2.031 7.178 1.00 0.00 C ATOM 144 O ARG A 8 7.249 -1.628 7.169 1.00 0.00 O ATOM 145 CB ARG A 8 10.166 -0.828 8.524 1.00 0.00 C ATOM 146 CG ARG A 8 9.447 0.508 8.514 1.00 0.00 C ATOM 147 CD ARG A 8 8.438 0.604 9.655 1.00 0.00 C ATOM 148 NE ARG A 8 7.907 1.959 9.816 1.00 0.00 N ATOM 149 CZ ARG A 8 6.763 2.249 10.445 1.00 0.00 C ATOM 150 NH1 ARG A 8 6.012 1.288 10.965 1.00 0.00 N ATOM 151 NH2 ARG A 8 6.380 3.515 10.568 1.00 0.00 N ATOM 0 H ARG A 8 11.034 -3.078 8.551 1.00 0.00 H new ATOM 0 HA ARG A 8 8.528 -1.994 9.298 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.775 -0.894 9.425 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.848 -0.868 7.675 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.174 1.315 8.600 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.935 0.641 7.561 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.615 -0.086 9.468 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.913 0.290 10.584 1.00 0.00 H new ATOM 0 HE ARG A 8 8.444 2.732 9.423 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.305 0.314 10.888 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.142 1.523 11.442 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.958 4.262 10.183 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.508 3.740 11.047 1.00 0.00 H new ATOM 165 N LEU A 9 9.016 -2.500 6.098 1.00 0.00 N ATOM 166 CA LEU A 9 8.352 -2.524 4.803 1.00 0.00 C ATOM 167 C LEU A 9 7.381 -3.699 4.697 1.00 0.00 C ATOM 168 O LEU A 9 6.444 -3.664 3.907 1.00 0.00 O ATOM 169 CB LEU A 9 9.394 -2.557 3.689 1.00 0.00 C ATOM 170 CG LEU A 9 10.181 -1.258 3.538 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.387 -1.455 2.641 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.281 -0.166 2.990 1.00 0.00 C ATOM 0 H LEU A 9 9.967 -2.870 6.092 1.00 0.00 H new ATOM 0 HA LEU A 9 7.760 -1.615 4.697 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.091 -3.372 3.882 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.896 -2.780 2.746 1.00 0.00 H new ATOM 0 HG LEU A 9 10.542 -0.957 4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.930 -0.514 2.550 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.042 -2.212 3.073 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.057 -1.780 1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.851 0.757 2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.896 -0.467 2.016 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.449 -0.003 3.675 1.00 0.00 H new ATOM 184 N GLU A 10 7.608 -4.726 5.506 1.00 0.00 N ATOM 185 CA GLU A 10 6.676 -5.841 5.635 1.00 0.00 C ATOM 186 C GLU A 10 5.338 -5.301 6.128 1.00 0.00 C ATOM 187 O GLU A 10 4.267 -5.704 5.676 1.00 0.00 O ATOM 188 CB GLU A 10 7.227 -6.860 6.639 1.00 0.00 C ATOM 189 CG GLU A 10 6.599 -8.238 6.546 1.00 0.00 C ATOM 190 CD GLU A 10 7.183 -9.073 5.426 1.00 0.00 C ATOM 191 OE1 GLU A 10 8.348 -9.508 5.548 1.00 0.00 O ATOM 192 OE2 GLU A 10 6.470 -9.330 4.437 1.00 0.00 O ATOM 0 H GLU A 10 8.440 -4.810 6.090 1.00 0.00 H new ATOM 0 HA GLU A 10 6.545 -6.333 4.671 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.303 -6.954 6.489 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.078 -6.474 7.648 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.737 -8.760 7.493 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.525 -8.133 6.393 1.00 0.00 H new ATOM 199 N ARG A 11 5.434 -4.340 7.038 1.00 0.00 N ATOM 200 CA ARG A 11 4.264 -3.665 7.585 1.00 0.00 C ATOM 201 C ARG A 11 3.726 -2.685 6.568 1.00 0.00 C ATOM 202 O ARG A 11 2.518 -2.571 6.388 1.00 0.00 O ATOM 203 CB ARG A 11 4.605 -2.928 8.880 1.00 0.00 C ATOM 204 CG ARG A 11 4.441 -3.769 10.133 1.00 0.00 C ATOM 205 CD ARG A 11 5.270 -5.038 10.080 1.00 0.00 C ATOM 206 NE ARG A 11 5.297 -5.724 11.366 1.00 0.00 N ATOM 207 CZ ARG A 11 6.372 -6.332 11.841 1.00 0.00 C ATOM 208 NH1 ARG A 11 7.464 -6.391 11.098 1.00 0.00 N ATOM 209 NH2 ARG A 11 6.351 -6.889 13.046 1.00 0.00 N ATOM 0 H ARG A 11 6.321 -4.008 7.416 1.00 0.00 H new ATOM 0 HA ARG A 11 3.509 -4.417 7.812 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.635 -2.575 8.824 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.970 -2.046 8.962 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.733 -3.182 11.004 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.390 -4.028 10.260 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.863 -5.706 9.321 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.288 -4.794 9.777 1.00 0.00 H new ATOM 0 HE ARG A 11 4.445 -5.736 11.927 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.472 -5.970 10.169 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.298 -6.857 11.454 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.503 -6.850 13.611 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.183 -7.356 13.406 1.00 0.00 H new ATOM 223 N ALA A 12 4.639 -1.987 5.909 1.00 0.00 N ATOM 224 CA ALA A 12 4.289 -1.071 4.835 1.00 0.00 C ATOM 225 C ALA A 12 3.493 -1.783 3.754 1.00 0.00 C ATOM 226 O ALA A 12 2.604 -1.201 3.148 1.00 0.00 O ATOM 227 CB ALA A 12 5.542 -0.452 4.231 1.00 0.00 C ATOM 0 H ALA A 12 5.639 -2.039 6.103 1.00 0.00 H new ATOM 0 HA ALA A 12 3.671 -0.279 5.258 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.260 0.230 3.429 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.084 0.097 5.001 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.180 -1.240 3.830 1.00 0.00 H new ATOM 233 N GLN A 13 3.797 -3.053 3.523 1.00 0.00 N ATOM 234 CA GLN A 13 3.102 -3.793 2.476 1.00 0.00 C ATOM 235 C GLN A 13 1.678 -4.127 2.903 1.00 0.00 C ATOM 236 O GLN A 13 0.730 -3.942 2.135 1.00 0.00 O ATOM 237 CB GLN A 13 3.855 -5.068 2.088 1.00 0.00 C ATOM 238 CG GLN A 13 3.113 -5.906 1.057 1.00 0.00 C ATOM 239 CD GLN A 13 3.994 -6.941 0.394 1.00 0.00 C ATOM 240 OE1 GLN A 13 4.970 -7.412 0.974 1.00 0.00 O ATOM 241 NE2 GLN A 13 3.645 -7.319 -0.824 1.00 0.00 N ATOM 0 H GLN A 13 4.503 -3.584 4.033 1.00 0.00 H new ATOM 0 HA GLN A 13 3.062 -3.150 1.597 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.834 -4.799 1.693 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.026 -5.669 2.981 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.273 -6.406 1.539 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.696 -5.249 0.294 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.828 -6.904 -1.272 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.193 -8.025 -1.315 1.00 0.00 H new ATOM 250 N SER A 14 1.525 -4.608 4.129 1.00 0.00 N ATOM 251 CA SER A 14 0.205 -4.932 4.651 1.00 0.00 C ATOM 252 C SER A 14 -0.595 -3.653 4.905 1.00 0.00 C ATOM 253 O SER A 14 -1.803 -3.604 4.663 1.00 0.00 O ATOM 254 CB SER A 14 0.324 -5.761 5.936 1.00 0.00 C ATOM 255 OG SER A 14 -0.945 -6.224 6.377 1.00 0.00 O ATOM 0 H SER A 14 2.293 -4.782 4.777 1.00 0.00 H new ATOM 0 HA SER A 14 -0.326 -5.528 3.909 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.982 -6.612 5.761 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.784 -5.157 6.718 1.00 0.00 H new ATOM 0 HG SER A 14 -0.835 -6.750 7.197 1.00 0.00 H new ATOM 261 N GLN A 15 0.084 -2.613 5.380 1.00 0.00 N ATOM 262 CA GLN A 15 -0.576 -1.344 5.642 1.00 0.00 C ATOM 263 C GLN A 15 -0.901 -0.650 4.333 1.00 0.00 C ATOM 264 O GLN A 15 -1.860 0.104 4.252 1.00 0.00 O ATOM 265 CB GLN A 15 0.282 -0.424 6.514 1.00 0.00 C ATOM 266 CG GLN A 15 -0.530 0.685 7.171 1.00 0.00 C ATOM 267 CD GLN A 15 0.274 1.556 8.119 1.00 0.00 C ATOM 268 OE1 GLN A 15 1.243 1.110 8.736 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.127 2.810 8.244 1.00 0.00 N ATOM 0 H GLN A 15 1.082 -2.626 5.589 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.496 -1.558 6.186 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.773 -1.016 7.286 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.069 0.019 5.904 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.963 1.314 6.394 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.360 0.239 7.719 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.934 3.142 7.716 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.371 3.445 8.868 1.00 0.00 H new ATOM 278 N GLY A 16 -0.093 -0.903 3.313 1.00 0.00 N ATOM 279 CA GLY A 16 -0.367 -0.369 1.995 1.00 0.00 C ATOM 280 C GLY A 16 -1.695 -0.855 1.469 1.00 0.00 C ATOM 281 O GLY A 16 -2.495 -0.073 0.954 1.00 0.00 O ATOM 0 H GLY A 16 0.751 -1.472 3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.366 0.720 2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.427 -0.663 1.309 1.00 0.00 H new ATOM 285 N TYR A 17 -1.934 -2.155 1.613 1.00 0.00 N ATOM 286 CA TYR A 17 -3.213 -2.739 1.235 1.00 0.00 C ATOM 287 C TYR A 17 -4.334 -2.030 1.984 1.00 0.00 C ATOM 288 O TYR A 17 -5.301 -1.565 1.387 1.00 0.00 O ATOM 289 CB TYR A 17 -3.230 -4.244 1.543 1.00 0.00 C ATOM 290 CG TYR A 17 -4.462 -4.961 1.034 1.00 0.00 C ATOM 291 CD1 TYR A 17 -5.633 -4.990 1.780 1.00 0.00 C ATOM 292 CD2 TYR A 17 -4.453 -5.608 -0.197 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.758 -5.634 1.314 1.00 0.00 C ATOM 294 CE2 TYR A 17 -5.578 -6.259 -0.668 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.726 -6.268 0.093 1.00 0.00 C ATOM 296 OH TYR A 17 -7.853 -6.897 -0.370 1.00 0.00 O ATOM 0 H TYR A 17 -1.259 -2.821 1.988 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.361 -2.612 0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.346 -4.705 1.103 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.159 -4.385 2.622 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.662 -4.499 2.742 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -3.553 -5.602 -0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.662 -5.641 1.905 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.557 -6.757 -1.626 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.613 -7.502 -1.103 1.00 0.00 H new ATOM 306 N LYS A 18 -4.174 -1.921 3.296 1.00 0.00 N ATOM 307 CA LYS A 18 -5.156 -1.251 4.135 1.00 0.00 C ATOM 308 C LYS A 18 -5.294 0.215 3.744 1.00 0.00 C ATOM 309 O LYS A 18 -6.383 0.773 3.794 1.00 0.00 O ATOM 310 CB LYS A 18 -4.754 -1.353 5.602 1.00 0.00 C ATOM 311 CG LYS A 18 -5.797 -0.805 6.560 1.00 0.00 C ATOM 312 CD LYS A 18 -7.095 -1.593 6.493 1.00 0.00 C ATOM 313 CE LYS A 18 -7.980 -1.288 7.688 1.00 0.00 C ATOM 314 NZ LYS A 18 -7.316 -1.655 8.966 1.00 0.00 N ATOM 0 H LYS A 18 -3.370 -2.290 3.803 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.117 -1.744 3.989 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.563 -2.398 5.846 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.818 -0.815 5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.407 -0.834 7.577 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.994 0.241 6.323 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.625 -1.350 5.572 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.875 -2.660 6.462 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.227 -0.226 7.697 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.919 -1.833 7.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.975 -2.203 9.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.471 -2.228 8.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.036 -0.791 9.473 1.00 0.00 H new ATOM 328 N ALA A 19 -4.184 0.826 3.344 1.00 0.00 N ATOM 329 CA ALA A 19 -4.167 2.223 2.940 1.00 0.00 C ATOM 330 C ALA A 19 -4.982 2.438 1.678 1.00 0.00 C ATOM 331 O ALA A 19 -5.390 3.554 1.382 1.00 0.00 O ATOM 332 CB ALA A 19 -2.743 2.706 2.742 1.00 0.00 C ATOM 0 H ALA A 19 -3.275 0.367 3.292 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.623 2.807 3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.753 3.753 2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.191 2.603 3.676 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.261 2.110 1.967 1.00 0.00 H new ATOM 338 N GLY A 20 -5.214 1.378 0.929 1.00 0.00 N ATOM 339 CA GLY A 20 -6.136 1.463 -0.179 1.00 0.00 C ATOM 340 C GLY A 20 -7.547 1.749 0.292 1.00 0.00 C ATOM 341 O GLY A 20 -8.317 2.431 -0.384 1.00 0.00 O ATOM 0 H GLY A 20 -4.784 0.463 1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.813 2.249 -0.862 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.121 0.528 -0.739 1.00 0.00 H new ATOM 345 N LEU A 21 -7.873 1.235 1.471 1.00 0.00 N ATOM 346 CA LEU A 21 -9.182 1.448 2.082 1.00 0.00 C ATOM 347 C LEU A 21 -9.138 2.675 2.985 1.00 0.00 C ATOM 348 O LEU A 21 -10.086 3.458 3.055 1.00 0.00 O ATOM 349 CB LEU A 21 -9.599 0.229 2.927 1.00 0.00 C ATOM 350 CG LEU A 21 -9.668 -1.123 2.200 1.00 0.00 C ATOM 351 CD1 LEU A 21 -10.278 -0.977 0.817 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.297 -1.775 2.116 1.00 0.00 C ATOM 0 H LEU A 21 -7.242 0.661 2.030 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.907 1.594 1.282 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.898 0.134 3.756 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.579 0.433 3.359 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.316 -1.774 2.786 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.312 -1.951 0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.289 -0.580 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.671 -0.295 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.379 -2.730 1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.616 -1.122 1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.911 -1.942 3.122 1.00 0.00 H new ATOM 364 N ASN A 22 -8.024 2.814 3.682 1.00 0.00 N ATOM 365 CA ASN A 22 -7.850 3.846 4.698 1.00 0.00 C ATOM 366 C ASN A 22 -7.393 5.176 4.107 1.00 0.00 C ATOM 367 O ASN A 22 -7.939 6.226 4.436 1.00 0.00 O ATOM 368 CB ASN A 22 -6.824 3.380 5.736 1.00 0.00 C ATOM 369 CG ASN A 22 -7.438 2.967 7.064 1.00 0.00 C ATOM 370 OD1 ASN A 22 -6.808 3.109 8.109 1.00 0.00 O ATOM 371 ND2 ASN A 22 -8.660 2.450 7.039 1.00 0.00 N ATOM 0 H ASN A 22 -7.209 2.213 3.561 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.823 4.006 5.163 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.265 2.538 5.328 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.108 4.183 5.912 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.107 2.155 7.907 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.152 2.348 6.152 1.00 0.00 H new ATOM 378 N GLY A 23 -6.397 5.130 3.233 1.00 0.00 N ATOM 379 CA GLY A 23 -5.768 6.354 2.769 1.00 0.00 C ATOM 380 C GLY A 23 -6.267 6.786 1.411 1.00 0.00 C ATOM 381 O GLY A 23 -6.270 7.974 1.093 1.00 0.00 O ATOM 0 H GLY A 23 -6.013 4.272 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.955 7.150 3.490 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.688 6.209 2.726 1.00 0.00 H new ATOM 385 N ARG A 24 -6.661 5.801 0.608 1.00 0.00 N ATOM 386 CA ARG A 24 -7.236 6.016 -0.723 1.00 0.00 C ATOM 387 C ARG A 24 -6.188 6.450 -1.756 1.00 0.00 C ATOM 388 O ARG A 24 -6.202 5.972 -2.888 1.00 0.00 O ATOM 389 CB ARG A 24 -8.376 7.034 -0.655 1.00 0.00 C ATOM 390 CG ARG A 24 -9.022 7.333 -1.998 1.00 0.00 C ATOM 391 CD ARG A 24 -10.206 8.276 -1.854 1.00 0.00 C ATOM 392 NE ARG A 24 -9.816 9.603 -1.372 1.00 0.00 N ATOM 393 CZ ARG A 24 -10.686 10.568 -1.069 1.00 0.00 C ATOM 394 NH1 ARG A 24 -11.991 10.357 -1.202 1.00 0.00 N ATOM 395 NH2 ARG A 24 -10.245 11.746 -0.641 1.00 0.00 N ATOM 0 H ARG A 24 -6.590 4.816 0.864 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.631 5.057 -1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.140 6.663 0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.994 7.963 -0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.284 7.775 -2.667 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.352 6.402 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.705 8.376 -2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.930 7.842 -1.164 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.821 9.801 -1.262 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.330 9.455 -1.537 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.654 11.097 -0.969 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.243 11.911 -0.545 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.908 12.485 -0.409 1.00 0.00 H new ATOM 409 N SER A 25 -5.304 7.359 -1.377 1.00 0.00 N ATOM 410 CA SER A 25 -4.255 7.845 -2.275 1.00 0.00 C ATOM 411 C SER A 25 -2.890 7.261 -1.925 1.00 0.00 C ATOM 412 O SER A 25 -2.690 6.726 -0.833 1.00 0.00 O ATOM 413 CB SER A 25 -4.187 9.369 -2.224 1.00 0.00 C ATOM 414 OG SER A 25 -5.413 9.943 -2.647 1.00 0.00 O ATOM 0 H SER A 25 -5.288 7.781 -0.448 1.00 0.00 H new ATOM 0 HA SER A 25 -4.511 7.519 -3.283 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.960 9.693 -1.209 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.376 9.723 -2.861 1.00 0.00 H new ATOM 0 HG SER A 25 -5.348 10.920 -2.605 1.00 0.00 H new ATOM 420 N GLN A 26 -1.953 7.386 -2.863 1.00 0.00 N ATOM 421 CA GLN A 26 -0.584 6.906 -2.678 1.00 0.00 C ATOM 422 C GLN A 26 0.195 7.873 -1.799 1.00 0.00 C ATOM 423 O GLN A 26 1.251 7.544 -1.260 1.00 0.00 O ATOM 424 CB GLN A 26 0.113 6.788 -4.029 1.00 0.00 C ATOM 425 CG GLN A 26 -0.769 6.186 -5.104 1.00 0.00 C ATOM 426 CD GLN A 26 -0.108 6.161 -6.469 1.00 0.00 C ATOM 427 OE1 GLN A 26 0.695 7.030 -6.806 1.00 0.00 O ATOM 428 NE2 GLN A 26 -0.442 5.158 -7.262 1.00 0.00 N ATOM 0 H GLN A 26 -2.120 7.821 -3.770 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.620 5.928 -2.198 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.441 7.777 -4.349 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.008 6.176 -3.917 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.038 5.169 -4.818 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.696 6.755 -5.166 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.112 4.458 -6.944 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.030 5.084 -8.192 1.00 0.00 H new ATOM 437 N GLU A 27 -0.346 9.076 -1.672 1.00 0.00 N ATOM 438 CA GLU A 27 0.249 10.127 -0.863 1.00 0.00 C ATOM 439 C GLU A 27 0.174 9.776 0.627 1.00 0.00 C ATOM 440 O GLU A 27 0.693 10.494 1.483 1.00 0.00 O ATOM 441 CB GLU A 27 -0.473 11.443 -1.156 1.00 0.00 C ATOM 442 CG GLU A 27 0.223 12.663 -0.597 1.00 0.00 C ATOM 443 CD GLU A 27 -0.384 13.948 -1.104 1.00 0.00 C ATOM 444 OE1 GLU A 27 -1.359 14.430 -0.496 1.00 0.00 O ATOM 445 OE2 GLU A 27 0.104 14.477 -2.129 1.00 0.00 O ATOM 0 H GLU A 27 -1.215 9.351 -2.130 1.00 0.00 H new ATOM 0 HA GLU A 27 1.304 10.231 -1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.574 11.558 -2.235 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.481 11.392 -0.745 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.170 12.643 0.492 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.279 12.631 -0.865 1.00 0.00 H new ATOM 452 N ALA A 28 -0.460 8.651 0.926 1.00 0.00 N ATOM 453 CA ALA A 28 -0.561 8.163 2.292 1.00 0.00 C ATOM 454 C ALA A 28 0.643 7.292 2.640 1.00 0.00 C ATOM 455 O ALA A 28 0.590 6.489 3.572 1.00 0.00 O ATOM 456 CB ALA A 28 -1.851 7.379 2.477 1.00 0.00 C ATOM 0 H ALA A 28 -0.915 8.056 0.234 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.573 9.020 2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.914 7.019 3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.703 8.025 2.266 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.862 6.530 1.794 1.00 0.00 H new ATOM 462 N CYS A 29 1.723 7.452 1.883 1.00 0.00 N ATOM 463 CA CYS A 29 2.962 6.724 2.132 1.00 0.00 C ATOM 464 C CYS A 29 3.976 7.633 2.830 1.00 0.00 C ATOM 465 O CYS A 29 4.711 8.375 2.181 1.00 0.00 O ATOM 466 CB CYS A 29 3.537 6.189 0.816 1.00 0.00 C ATOM 467 SG CYS A 29 5.093 5.283 1.001 1.00 0.00 S ATOM 0 H CYS A 29 1.765 8.086 1.085 1.00 0.00 H new ATOM 0 HA CYS A 29 2.748 5.877 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.801 5.534 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.695 7.025 0.135 1.00 0.00 H new ATOM 0 HG CYS A 29 6.092 6.094 0.814 1.00 0.00 H new ATOM 473 N PRO A 30 3.993 7.614 4.173 1.00 0.00 N ATOM 474 CA PRO A 30 4.847 8.498 4.976 1.00 0.00 C ATOM 475 C PRO A 30 6.270 7.971 5.215 1.00 0.00 C ATOM 476 O PRO A 30 7.145 8.725 5.644 1.00 0.00 O ATOM 477 CB PRO A 30 4.093 8.555 6.301 1.00 0.00 C ATOM 478 CG PRO A 30 3.466 7.207 6.427 1.00 0.00 C ATOM 479 CD PRO A 30 3.130 6.767 5.025 1.00 0.00 C ATOM 0 HA PRO A 30 5.004 9.453 4.474 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.766 8.760 7.133 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.341 9.344 6.297 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.149 6.503 6.903 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.570 7.251 7.047 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.339 5.707 4.877 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.074 6.918 4.800 1.00 0.00 H new ATOM 487 N TYR A 31 6.501 6.687 4.945 1.00 0.00 N ATOM 488 CA TYR A 31 7.778 6.045 5.288 1.00 0.00 C ATOM 489 C TYR A 31 8.916 6.556 4.407 1.00 0.00 C ATOM 490 O TYR A 31 9.802 7.285 4.850 1.00 0.00 O ATOM 491 CB TYR A 31 7.693 4.522 5.120 1.00 0.00 C ATOM 492 CG TYR A 31 6.373 3.911 5.521 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.132 3.499 6.825 1.00 0.00 C ATOM 494 CD2 TYR A 31 5.370 3.729 4.578 1.00 0.00 C ATOM 495 CE1 TYR A 31 4.925 2.928 7.176 1.00 0.00 C ATOM 496 CE2 TYR A 31 4.166 3.158 4.923 1.00 0.00 C ATOM 497 CZ TYR A 31 3.948 2.758 6.219 1.00 0.00 C ATOM 498 OH TYR A 31 2.751 2.187 6.560 1.00 0.00 O ATOM 0 H TYR A 31 5.827 6.070 4.492 1.00 0.00 H new ATOM 0 HA TYR A 31 7.981 6.295 6.329 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.889 4.275 4.077 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.484 4.061 5.711 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.899 3.627 7.575 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.537 4.040 3.558 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.747 2.616 8.195 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.396 3.025 4.178 1.00 0.00 H new ATOM 0 HH TYR A 31 2.791 1.873 7.487 1.00 0.00 H new ATOM 508 N GLN A 32 8.866 6.146 3.155 1.00 0.00 N ATOM 509 CA GLN A 32 9.890 6.452 2.176 1.00 0.00 C ATOM 510 C GLN A 32 9.202 6.523 0.821 1.00 0.00 C ATOM 511 O GLN A 32 7.987 6.344 0.745 1.00 0.00 O ATOM 512 CB GLN A 32 10.967 5.347 2.192 1.00 0.00 C ATOM 513 CG GLN A 32 12.216 5.662 1.381 1.00 0.00 C ATOM 514 CD GLN A 32 13.155 4.482 1.262 1.00 0.00 C ATOM 515 OE1 GLN A 32 13.223 3.627 2.143 1.00 0.00 O ATOM 516 NE2 GLN A 32 13.888 4.436 0.161 1.00 0.00 N ATOM 0 H GLN A 32 8.101 5.582 2.784 1.00 0.00 H new ATOM 0 HA GLN A 32 10.385 7.398 2.396 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.259 5.159 3.225 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.527 4.425 1.812 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.922 5.988 0.383 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.744 6.495 1.846 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.797 5.169 -0.543 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.543 3.668 0.016 1.00 0.00 H new ATOM 525 N GLN A 33 9.935 6.799 -0.237 1.00 0.00 N ATOM 526 CA GLN A 33 9.351 6.748 -1.554 1.00 0.00 C ATOM 527 C GLN A 33 9.650 5.436 -2.261 1.00 0.00 C ATOM 528 O GLN A 33 8.796 4.560 -2.325 1.00 0.00 O ATOM 529 CB GLN A 33 9.834 7.921 -2.383 1.00 0.00 C ATOM 530 CG GLN A 33 9.363 9.266 -1.859 1.00 0.00 C ATOM 531 CD GLN A 33 9.850 10.426 -2.702 1.00 0.00 C ATOM 532 OE1 GLN A 33 10.065 10.289 -3.907 1.00 0.00 O ATOM 533 NE2 GLN A 33 10.032 11.575 -2.074 1.00 0.00 N ATOM 0 H GLN A 33 10.921 7.057 -0.210 1.00 0.00 H new ATOM 0 HA GLN A 33 8.269 6.811 -1.438 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.924 7.912 -2.411 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.488 7.798 -3.409 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.274 9.278 -1.828 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.713 9.395 -0.835 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.842 11.646 -1.074 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.363 12.391 -2.589 1.00 0.00 H new ATOM 542 N VAL A 34 10.868 5.283 -2.748 1.00 0.00 N ATOM 543 CA VAL A 34 11.205 4.176 -3.635 1.00 0.00 C ATOM 544 C VAL A 34 10.973 2.810 -2.987 1.00 0.00 C ATOM 545 O VAL A 34 10.179 2.003 -3.483 1.00 0.00 O ATOM 546 CB VAL A 34 12.667 4.280 -4.109 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.085 3.039 -4.877 1.00 0.00 C ATOM 548 CG2 VAL A 34 12.855 5.525 -4.960 1.00 0.00 C ATOM 0 H VAL A 34 11.645 5.912 -2.545 1.00 0.00 H new ATOM 0 HA VAL A 34 10.535 4.254 -4.491 1.00 0.00 H new ATOM 0 HB VAL A 34 13.306 4.356 -3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.121 3.142 -5.198 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.990 2.164 -4.234 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.444 2.919 -5.751 1.00 0.00 H new ATOM 0 HG21 VAL A 34 13.892 5.588 -5.289 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.201 5.473 -5.830 1.00 0.00 H new ATOM 0 HG23 VAL A 34 12.607 6.409 -4.372 1.00 0.00 H new ATOM 558 N ASP A 35 11.638 2.564 -1.869 1.00 0.00 N ATOM 559 CA ASP A 35 11.591 1.245 -1.234 1.00 0.00 C ATOM 560 C ASP A 35 10.214 1.019 -0.648 1.00 0.00 C ATOM 561 O ASP A 35 9.600 -0.043 -0.818 1.00 0.00 O ATOM 562 CB ASP A 35 12.658 1.111 -0.140 1.00 0.00 C ATOM 563 CG ASP A 35 14.069 1.046 -0.691 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.638 2.110 -1.022 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.630 -0.066 -0.781 1.00 0.00 O ATOM 0 H ASP A 35 12.214 3.250 -1.382 1.00 0.00 H new ATOM 0 HA ASP A 35 11.798 0.490 -1.992 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.579 1.958 0.542 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.460 0.212 0.444 1.00 0.00 H new ATOM 570 N ALA A 36 9.718 2.055 0.006 1.00 0.00 N ATOM 571 CA ALA A 36 8.391 2.033 0.581 1.00 0.00 C ATOM 572 C ALA A 36 7.357 1.649 -0.461 1.00 0.00 C ATOM 573 O ALA A 36 6.614 0.711 -0.263 1.00 0.00 O ATOM 574 CB ALA A 36 8.058 3.382 1.180 1.00 0.00 C ATOM 0 H ALA A 36 10.223 2.929 0.151 1.00 0.00 H new ATOM 0 HA ALA A 36 8.373 1.283 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.057 3.352 1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.780 3.622 1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.097 4.145 0.402 1.00 0.00 H new ATOM 580 N ARG A 37 7.347 2.353 -1.584 1.00 0.00 N ATOM 581 CA ARG A 37 6.357 2.111 -2.630 1.00 0.00 C ATOM 582 C ARG A 37 6.525 0.737 -3.270 1.00 0.00 C ATOM 583 O ARG A 37 5.575 0.199 -3.833 1.00 0.00 O ATOM 584 CB ARG A 37 6.417 3.204 -3.697 1.00 0.00 C ATOM 585 CG ARG A 37 5.849 4.529 -3.218 1.00 0.00 C ATOM 586 CD ARG A 37 6.002 5.618 -4.261 1.00 0.00 C ATOM 587 NE ARG A 37 5.250 6.815 -3.897 1.00 0.00 N ATOM 588 CZ ARG A 37 4.507 7.526 -4.740 1.00 0.00 C ATOM 589 NH1 ARG A 37 4.454 7.208 -6.027 1.00 0.00 N ATOM 590 NH2 ARG A 37 3.833 8.578 -4.294 1.00 0.00 N ATOM 0 H ARG A 37 8.012 3.097 -1.796 1.00 0.00 H new ATOM 0 HA ARG A 37 5.377 2.135 -2.154 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.453 3.348 -4.004 1.00 0.00 H new ATOM 0 HB3 ARG A 37 5.866 2.875 -4.578 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.794 4.405 -2.974 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.355 4.831 -2.301 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.057 5.870 -4.374 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.657 5.250 -5.227 1.00 0.00 H new ATOM 0 HE ARG A 37 5.298 7.128 -2.927 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.986 6.412 -6.378 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.881 7.760 -6.665 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.886 8.838 -3.309 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.261 9.127 -4.936 1.00 0.00 H new ATOM 604 N SER A 38 7.718 0.164 -3.168 1.00 0.00 N ATOM 605 CA SER A 38 7.959 -1.166 -3.699 1.00 0.00 C ATOM 606 C SER A 38 7.178 -2.194 -2.890 1.00 0.00 C ATOM 607 O SER A 38 6.725 -3.209 -3.419 1.00 0.00 O ATOM 608 CB SER A 38 9.458 -1.486 -3.681 1.00 0.00 C ATOM 609 OG SER A 38 10.189 -0.514 -4.412 1.00 0.00 O ATOM 0 H SER A 38 8.527 0.599 -2.725 1.00 0.00 H new ATOM 0 HA SER A 38 7.618 -1.203 -4.734 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.815 -1.518 -2.652 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.629 -2.474 -4.109 1.00 0.00 H new ATOM 0 HG SER A 38 10.279 0.300 -3.874 1.00 0.00 H new ATOM 615 N TYR A 39 7.020 -1.921 -1.600 1.00 0.00 N ATOM 616 CA TYR A 39 6.194 -2.765 -0.746 1.00 0.00 C ATOM 617 C TYR A 39 4.771 -2.215 -0.603 1.00 0.00 C ATOM 618 O TYR A 39 3.787 -2.924 -0.810 1.00 0.00 O ATOM 619 CB TYR A 39 6.834 -2.915 0.635 1.00 0.00 C ATOM 620 CG TYR A 39 7.883 -4.004 0.711 1.00 0.00 C ATOM 621 CD1 TYR A 39 9.160 -3.814 0.197 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.592 -5.224 1.312 1.00 0.00 C ATOM 623 CE1 TYR A 39 10.117 -4.809 0.282 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.543 -6.223 1.398 1.00 0.00 C ATOM 625 CZ TYR A 39 9.804 -6.011 0.881 1.00 0.00 C ATOM 626 OH TYR A 39 10.760 -6.999 0.975 1.00 0.00 O ATOM 0 H TYR A 39 7.450 -1.127 -1.125 1.00 0.00 H new ATOM 0 HA TYR A 39 6.128 -3.743 -1.223 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.289 -1.966 0.919 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.053 -3.125 1.366 1.00 0.00 H new ATOM 0 HD1 TYR A 39 9.409 -2.875 -0.276 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.606 -5.394 1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 39 11.106 -4.645 -0.119 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.300 -7.165 1.868 1.00 0.00 H new ATOM 0 HH TYR A 39 10.378 -7.782 1.425 1.00 0.00 H new ATOM 636 N TRP A 40 4.691 -0.941 -0.270 1.00 0.00 N ATOM 637 CA TRP A 40 3.444 -0.276 0.091 1.00 0.00 C ATOM 638 C TRP A 40 2.495 -0.121 -1.101 1.00 0.00 C ATOM 639 O TRP A 40 1.338 -0.537 -1.035 1.00 0.00 O ATOM 640 CB TRP A 40 3.790 1.099 0.673 1.00 0.00 C ATOM 641 CG TRP A 40 2.651 1.819 1.329 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.261 1.713 2.630 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.782 2.780 0.727 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.196 2.540 2.874 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.884 3.211 1.720 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.678 3.321 -0.557 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.106 4.152 1.466 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.692 4.253 -0.806 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.186 4.666 0.203 1.00 0.00 C ATOM 0 H TRP A 40 5.503 -0.324 -0.241 1.00 0.00 H new ATOM 0 HA TRP A 40 2.921 -0.891 0.824 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.590 0.976 1.403 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.183 1.726 -0.127 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.724 1.070 3.363 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.714 2.640 3.768 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.357 3.015 -1.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.789 4.466 2.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.596 4.671 -1.797 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.941 5.405 -0.021 1.00 0.00 H new ATOM 660 N LEU A 41 2.991 0.461 -2.191 1.00 0.00 N ATOM 661 CA LEU A 41 2.138 0.826 -3.321 1.00 0.00 C ATOM 662 C LEU A 41 1.586 -0.423 -4.006 1.00 0.00 C ATOM 663 O LEU A 41 0.459 -0.422 -4.504 1.00 0.00 O ATOM 664 CB LEU A 41 2.919 1.697 -4.318 1.00 0.00 C ATOM 665 CG LEU A 41 2.090 2.707 -5.128 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.006 3.705 -5.817 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.226 2.009 -6.168 1.00 0.00 C ATOM 0 H LEU A 41 3.977 0.690 -2.316 1.00 0.00 H new ATOM 0 HA LEU A 41 1.294 1.405 -2.946 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.685 2.244 -3.769 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.436 1.039 -5.016 1.00 0.00 H new ATOM 0 HG LEU A 41 1.435 3.231 -4.432 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.407 4.415 -6.387 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.589 4.241 -5.068 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.680 3.176 -6.490 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.653 2.752 -6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.863 1.453 -6.857 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.542 1.321 -5.671 1.00 0.00 H new ATOM 679 N GLY A 42 2.379 -1.491 -4.012 1.00 0.00 N ATOM 680 CA GLY A 42 1.935 -2.742 -4.600 1.00 0.00 C ATOM 681 C GLY A 42 0.679 -3.263 -3.931 1.00 0.00 C ATOM 682 O GLY A 42 -0.288 -3.630 -4.604 1.00 0.00 O ATOM 0 H GLY A 42 3.321 -1.512 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.747 -2.597 -5.664 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.728 -3.485 -4.515 1.00 0.00 H new ATOM 686 N GLY A 43 0.684 -3.274 -2.602 1.00 0.00 N ATOM 687 CA GLY A 43 -0.492 -3.686 -1.861 1.00 0.00 C ATOM 688 C GLY A 43 -1.600 -2.660 -1.957 1.00 0.00 C ATOM 689 O GLY A 43 -2.780 -3.011 -1.991 1.00 0.00 O ATOM 0 H GLY A 43 1.482 -3.005 -2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.847 -4.643 -2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.228 -3.840 -0.815 1.00 0.00 H new ATOM 693 N TRP A 44 -1.211 -1.390 -2.015 1.00 0.00 N ATOM 694 CA TRP A 44 -2.164 -0.292 -2.134 1.00 0.00 C ATOM 695 C TRP A 44 -3.026 -0.443 -3.386 1.00 0.00 C ATOM 696 O TRP A 44 -4.258 -0.436 -3.307 1.00 0.00 O ATOM 697 CB TRP A 44 -1.420 1.051 -2.166 1.00 0.00 C ATOM 698 CG TRP A 44 -2.317 2.231 -2.401 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.971 2.963 -1.456 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.667 2.806 -3.667 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.705 3.957 -2.056 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.537 3.878 -3.412 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.331 2.514 -4.991 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.072 4.660 -4.433 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -2.864 3.288 -6.002 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.729 4.349 -5.718 1.00 0.00 C ATOM 0 H TRP A 44 -0.235 -1.095 -1.981 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.821 -0.318 -1.265 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.894 1.188 -1.221 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.663 1.019 -2.950 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.920 2.787 -0.392 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.282 4.643 -1.570 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.665 1.696 -5.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.735 5.484 -4.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.609 3.071 -7.029 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.134 4.934 -6.530 1.00 0.00 H new ATOM 717 N ARG A 45 -2.378 -0.590 -4.540 1.00 0.00 N ATOM 718 CA ARG A 45 -3.102 -0.665 -5.800 1.00 0.00 C ATOM 719 C ARG A 45 -3.921 -1.940 -5.856 1.00 0.00 C ATOM 720 O ARG A 45 -5.039 -1.947 -6.367 1.00 0.00 O ATOM 721 CB ARG A 45 -2.153 -0.612 -6.999 1.00 0.00 C ATOM 722 CG ARG A 45 -2.885 -0.335 -8.302 1.00 0.00 C ATOM 723 CD ARG A 45 -2.028 -0.613 -9.525 1.00 0.00 C ATOM 724 NE ARG A 45 -1.765 -2.042 -9.698 1.00 0.00 N ATOM 725 CZ ARG A 45 -2.480 -2.843 -10.490 1.00 0.00 C ATOM 726 NH1 ARG A 45 -3.524 -2.370 -11.162 1.00 0.00 N ATOM 727 NH2 ARG A 45 -2.148 -4.122 -10.606 1.00 0.00 N ATOM 0 H ARG A 45 -1.364 -0.659 -4.625 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.764 0.200 -5.852 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.405 0.163 -6.833 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.619 -1.559 -7.079 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.785 -0.949 -8.346 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.208 0.706 -8.319 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.528 -0.226 -10.413 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.082 -0.079 -9.434 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.987 -2.451 -9.181 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.784 -1.388 -11.075 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.065 -2.989 -11.765 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.348 -4.490 -10.091 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.692 -4.737 -11.211 1.00 0.00 H new ATOM 741 N ASP A 46 -3.359 -3.009 -5.307 1.00 0.00 N ATOM 742 CA ASP A 46 -4.023 -4.304 -5.296 1.00 0.00 C ATOM 743 C ASP A 46 -5.363 -4.216 -4.574 1.00 0.00 C ATOM 744 O ASP A 46 -6.383 -4.667 -5.090 1.00 0.00 O ATOM 745 CB ASP A 46 -3.128 -5.348 -4.626 1.00 0.00 C ATOM 746 CG ASP A 46 -3.719 -6.738 -4.686 1.00 0.00 C ATOM 747 OD1 ASP A 46 -4.022 -7.211 -5.800 1.00 0.00 O ATOM 748 OD2 ASP A 46 -3.852 -7.378 -3.622 1.00 0.00 O ATOM 0 H ASP A 46 -2.441 -3.003 -4.862 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.208 -4.606 -6.327 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.152 -5.350 -5.111 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.966 -5.070 -3.585 1.00 0.00 H new ATOM 753 N ALA A 47 -5.356 -3.600 -3.398 1.00 0.00 N ATOM 754 CA ALA A 47 -6.575 -3.423 -2.618 1.00 0.00 C ATOM 755 C ALA A 47 -7.579 -2.560 -3.362 1.00 0.00 C ATOM 756 O ALA A 47 -8.741 -2.949 -3.550 1.00 0.00 O ATOM 757 CB ALA A 47 -6.252 -2.793 -1.278 1.00 0.00 C ATOM 0 H ALA A 47 -4.518 -3.214 -2.963 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.017 -4.406 -2.458 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.170 -2.666 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.567 -3.439 -0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.786 -1.821 -1.436 1.00 0.00 H new ATOM 763 N ARG A 48 -7.123 -1.390 -3.798 1.00 0.00 N ATOM 764 CA ARG A 48 -7.991 -0.446 -4.476 1.00 0.00 C ATOM 765 C ARG A 48 -8.609 -1.083 -5.711 1.00 0.00 C ATOM 766 O ARG A 48 -9.819 -1.017 -5.903 1.00 0.00 O ATOM 767 CB ARG A 48 -7.227 0.827 -4.857 1.00 0.00 C ATOM 768 CG ARG A 48 -8.117 1.896 -5.471 1.00 0.00 C ATOM 769 CD ARG A 48 -7.369 3.198 -5.705 1.00 0.00 C ATOM 770 NE ARG A 48 -8.259 4.237 -6.227 1.00 0.00 N ATOM 771 CZ ARG A 48 -7.881 5.476 -6.535 1.00 0.00 C ATOM 772 NH1 ARG A 48 -6.617 5.856 -6.393 1.00 0.00 N ATOM 773 NH2 ARG A 48 -8.774 6.337 -7.001 1.00 0.00 N ATOM 0 H ARG A 48 -6.158 -1.077 -3.692 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.791 -0.169 -3.789 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.743 1.232 -3.969 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.436 0.572 -5.563 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -8.518 1.534 -6.418 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -8.967 2.080 -4.814 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -6.921 3.536 -4.770 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -6.552 3.030 -6.407 1.00 0.00 H new ATOM 0 HE ARG A 48 -9.240 3.994 -6.365 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.922 5.196 -6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.341 6.808 -6.633 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -9.745 6.049 -7.122 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -8.490 7.288 -7.239 1.00 0.00 H new ATOM 787 N ASP A 49 -7.782 -1.744 -6.517 1.00 0.00 N ATOM 788 CA ASP A 49 -8.245 -2.354 -7.761 1.00 0.00 C ATOM 789 C ASP A 49 -9.062 -3.617 -7.491 1.00 0.00 C ATOM 790 O ASP A 49 -9.820 -4.071 -8.345 1.00 0.00 O ATOM 791 CB ASP A 49 -7.059 -2.685 -8.674 1.00 0.00 C ATOM 792 CG ASP A 49 -7.497 -3.157 -10.049 1.00 0.00 C ATOM 793 OD1 ASP A 49 -7.771 -4.366 -10.214 1.00 0.00 O ATOM 794 OD2 ASP A 49 -7.568 -2.320 -10.974 1.00 0.00 O ATOM 0 H ASP A 49 -6.787 -1.871 -6.331 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.889 -1.631 -8.262 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.429 -1.802 -8.780 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.449 -3.457 -8.206 1.00 0.00 H new ATOM 799 N GLU A 50 -8.946 -4.157 -6.288 1.00 0.00 N ATOM 800 CA GLU A 50 -9.611 -5.410 -5.963 1.00 0.00 C ATOM 801 C GLU A 50 -11.085 -5.146 -5.766 1.00 0.00 C ATOM 802 O GLU A 50 -11.936 -5.927 -6.196 1.00 0.00 O ATOM 803 CB GLU A 50 -9.038 -6.054 -4.698 1.00 0.00 C ATOM 804 CG GLU A 50 -9.596 -7.447 -4.437 1.00 0.00 C ATOM 805 CD GLU A 50 -9.301 -7.955 -3.043 1.00 0.00 C ATOM 806 OE1 GLU A 50 -8.179 -8.454 -2.807 1.00 0.00 O ATOM 807 OE2 GLU A 50 -10.202 -7.872 -2.180 1.00 0.00 O ATOM 0 H GLU A 50 -8.403 -3.752 -5.526 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.448 -6.103 -6.789 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -7.953 -6.113 -4.786 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.254 -5.415 -3.842 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.675 -7.434 -4.591 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.178 -8.141 -5.166 1.00 0.00 H new ATOM 814 N LYS A 51 -11.379 -4.017 -5.148 1.00 0.00 N ATOM 815 CA LYS A 51 -12.756 -3.630 -4.919 1.00 0.00 C ATOM 816 C LYS A 51 -13.215 -2.816 -6.109 1.00 0.00 C ATOM 817 O LYS A 51 -14.407 -2.666 -6.368 1.00 0.00 O ATOM 818 CB LYS A 51 -12.889 -2.824 -3.626 1.00 0.00 C ATOM 819 CG LYS A 51 -12.209 -3.477 -2.435 1.00 0.00 C ATOM 820 CD LYS A 51 -12.605 -2.805 -1.131 1.00 0.00 C ATOM 821 CE LYS A 51 -14.002 -3.217 -0.695 1.00 0.00 C ATOM 822 NZ LYS A 51 -14.047 -4.637 -0.259 1.00 0.00 N ATOM 0 H LYS A 51 -10.686 -3.356 -4.798 1.00 0.00 H new ATOM 0 HA LYS A 51 -13.379 -4.517 -4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -12.463 -1.832 -3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -13.946 -2.685 -3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -12.475 -4.533 -2.397 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -11.127 -3.425 -2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.888 -3.066 -0.353 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -12.564 -1.722 -1.251 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -14.332 -2.575 0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -14.699 -3.068 -1.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -14.914 -4.804 0.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -14.042 -5.257 -1.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.217 -4.845 0.332 1.00 0.00 H new ATOM 836 N GLN A 52 -12.232 -2.320 -6.847 1.00 0.00 N ATOM 837 CA GLN A 52 -12.489 -1.540 -8.042 1.00 0.00 C ATOM 838 C GLN A 52 -13.012 -2.453 -9.146 1.00 0.00 C ATOM 839 O GLN A 52 -14.085 -2.229 -9.706 1.00 0.00 O ATOM 840 CB GLN A 52 -11.198 -0.863 -8.480 1.00 0.00 C ATOM 841 CG GLN A 52 -11.388 0.290 -9.451 1.00 0.00 C ATOM 842 CD GLN A 52 -12.148 1.456 -8.840 1.00 0.00 C ATOM 843 OE1 GLN A 52 -12.109 1.678 -7.631 1.00 0.00 O ATOM 844 NE2 GLN A 52 -12.826 2.224 -9.677 1.00 0.00 N ATOM 0 H GLN A 52 -11.243 -2.447 -6.634 1.00 0.00 H new ATOM 0 HA GLN A 52 -13.241 -0.778 -7.835 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -10.678 -0.495 -7.596 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -10.551 -1.608 -8.943 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -10.412 0.637 -9.791 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -11.924 -0.066 -10.330 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -12.835 2.008 -10.674 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -13.340 3.032 -9.325 1.00 0.00 H new ATOM 853 N SER A 53 -12.248 -3.500 -9.420 1.00 0.00 N ATOM 854 CA SER A 53 -12.611 -4.494 -10.417 1.00 0.00 C ATOM 855 C SER A 53 -13.639 -5.473 -9.853 1.00 0.00 C ATOM 856 O SER A 53 -14.188 -6.299 -10.581 1.00 0.00 O ATOM 857 CB SER A 53 -11.358 -5.241 -10.881 1.00 0.00 C ATOM 858 OG SER A 53 -10.399 -4.343 -11.420 1.00 0.00 O ATOM 0 H SER A 53 -11.358 -3.684 -8.956 1.00 0.00 H new ATOM 0 HA SER A 53 -13.060 -3.988 -11.272 1.00 0.00 H new ATOM 0 HB2 SER A 53 -10.922 -5.783 -10.042 1.00 0.00 H new ATOM 0 HB3 SER A 53 -11.630 -5.982 -11.633 1.00 0.00 H new ATOM 0 HG SER A 53 -9.544 -4.460 -10.956 1.00 0.00 H new ATOM 864 N GLY A 54 -13.895 -5.372 -8.549 1.00 0.00 N ATOM 865 CA GLY A 54 -14.894 -6.214 -7.914 1.00 0.00 C ATOM 866 C GLY A 54 -16.291 -5.878 -8.384 1.00 0.00 C ATOM 867 O GLY A 54 -17.188 -6.720 -8.337 1.00 0.00 O ATOM 0 H GLY A 54 -13.426 -4.720 -7.921 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -14.679 -7.260 -8.131 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -14.836 -6.095 -6.832 1.00 0.00 H new ATOM 871 N LEU A 55 -16.457 -4.640 -8.845 1.00 0.00 N ATOM 872 CA LEU A 55 -17.712 -4.172 -9.425 1.00 0.00 C ATOM 873 C LEU A 55 -18.856 -4.215 -8.417 1.00 0.00 C ATOM 874 O LEU A 55 -19.796 -4.999 -8.552 1.00 0.00 O ATOM 875 CB LEU A 55 -18.076 -4.987 -10.677 1.00 0.00 C ATOM 876 CG LEU A 55 -17.047 -4.937 -11.808 1.00 0.00 C ATOM 877 CD1 LEU A 55 -17.483 -5.829 -12.959 1.00 0.00 C ATOM 878 CD2 LEU A 55 -16.852 -3.506 -12.288 1.00 0.00 C ATOM 0 H LEU A 55 -15.723 -3.932 -8.826 1.00 0.00 H new ATOM 0 HA LEU A 55 -17.562 -3.132 -9.714 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -18.221 -6.027 -10.385 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -19.031 -4.628 -11.060 1.00 0.00 H new ATOM 0 HG LEU A 55 -16.095 -5.305 -11.426 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -16.741 -5.783 -13.756 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -17.575 -6.857 -12.608 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.446 -5.488 -13.339 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -16.117 -3.489 -13.093 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -17.800 -3.113 -12.655 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -16.499 -2.890 -11.461 1.00 0.00 H new ATOM 890 N TYR A 56 -18.777 -3.361 -7.402 1.00 0.00 N ATOM 891 CA TYR A 56 -19.863 -3.214 -6.447 1.00 0.00 C ATOM 892 C TYR A 56 -20.878 -2.199 -6.968 1.00 0.00 C ATOM 893 O TYR A 56 -21.733 -1.720 -6.221 1.00 0.00 O ATOM 894 CB TYR A 56 -19.322 -2.788 -5.077 1.00 0.00 C ATOM 895 CG TYR A 56 -18.490 -1.521 -5.084 1.00 0.00 C ATOM 896 CD1 TYR A 56 -19.091 -0.268 -5.090 1.00 0.00 C ATOM 897 CD2 TYR A 56 -17.101 -1.579 -5.065 1.00 0.00 C ATOM 898 CE1 TYR A 56 -18.333 0.887 -5.078 1.00 0.00 C ATOM 899 CE2 TYR A 56 -16.338 -0.427 -5.055 1.00 0.00 C ATOM 900 CZ TYR A 56 -16.959 0.800 -5.061 1.00 0.00 C ATOM 901 OH TYR A 56 -16.201 1.946 -5.048 1.00 0.00 O ATOM 0 H TYR A 56 -17.972 -2.762 -7.222 1.00 0.00 H new ATOM 0 HA TYR A 56 -20.361 -4.176 -6.327 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -20.163 -2.649 -4.398 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -18.717 -3.600 -4.673 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -20.168 -0.196 -5.104 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -16.610 -2.541 -5.058 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -18.816 1.853 -5.082 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -15.260 -0.490 -5.043 1.00 0.00 H new ATOM 0 HH TYR A 56 -15.250 1.709 -5.036 1.00 0.00 H new ATOM 911 N LYS A 57 -20.758 -1.905 -8.264 1.00 0.00 N ATOM 912 CA LYS A 57 -21.605 -0.951 -8.970 1.00 0.00 C ATOM 913 C LYS A 57 -21.184 0.473 -8.664 1.00 0.00 C ATOM 914 O LYS A 57 -21.684 1.114 -7.736 1.00 0.00 O ATOM 915 CB LYS A 57 -23.098 -1.169 -8.694 1.00 0.00 C ATOM 916 CG LYS A 57 -23.591 -2.523 -9.171 1.00 0.00 C ATOM 917 CD LYS A 57 -25.106 -2.591 -9.216 1.00 0.00 C ATOM 918 CE LYS A 57 -25.579 -3.964 -9.660 1.00 0.00 C ATOM 919 NZ LYS A 57 -24.980 -4.370 -10.961 1.00 0.00 N ATOM 0 H LYS A 57 -20.053 -2.335 -8.862 1.00 0.00 H new ATOM 0 HA LYS A 57 -21.464 -1.127 -10.036 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -23.283 -1.076 -7.624 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -23.672 -0.384 -9.186 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -23.189 -2.726 -10.164 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -23.212 -3.301 -8.508 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -25.513 -2.364 -8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -25.487 -1.833 -9.900 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -25.321 -4.699 -8.898 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -26.666 -3.962 -9.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -25.498 -5.188 -11.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -25.041 -3.579 -11.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -23.983 -4.628 -10.819 1.00 0.00 H new ATOM 933 N LEU A 58 -20.215 0.933 -9.444 1.00 0.00 N ATOM 934 CA LEU A 58 -19.722 2.296 -9.359 1.00 0.00 C ATOM 935 C LEU A 58 -20.792 3.268 -9.832 1.00 0.00 C ATOM 936 O LEU A 58 -20.994 4.334 -9.243 1.00 0.00 O ATOM 937 CB LEU A 58 -18.465 2.449 -10.214 1.00 0.00 C ATOM 938 CG LEU A 58 -17.259 1.622 -9.764 1.00 0.00 C ATOM 939 CD1 LEU A 58 -16.141 1.706 -10.791 1.00 0.00 C ATOM 940 CD2 LEU A 58 -16.769 2.092 -8.402 1.00 0.00 C ATOM 0 H LEU A 58 -19.749 0.368 -10.154 1.00 0.00 H new ATOM 0 HA LEU A 58 -19.476 2.519 -8.321 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -18.709 2.175 -11.240 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -18.179 3.501 -10.224 1.00 0.00 H new ATOM 0 HG LEU A 58 -17.569 0.580 -9.678 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -15.292 1.112 -10.454 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -16.496 1.322 -11.747 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -15.833 2.745 -10.909 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -15.911 1.493 -8.097 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -16.477 3.140 -8.462 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -17.568 1.980 -7.669 1.00 0.00 H new ATOM 952 N GLU A 59 -21.463 2.889 -10.912 1.00 0.00 N ATOM 953 CA GLU A 59 -22.574 3.665 -11.438 1.00 0.00 C ATOM 954 C GLU A 59 -23.765 3.552 -10.496 1.00 0.00 C ATOM 955 O GLU A 59 -24.114 2.454 -10.054 1.00 0.00 O ATOM 956 CB GLU A 59 -22.957 3.178 -12.835 1.00 0.00 C ATOM 957 CG GLU A 59 -23.973 4.072 -13.528 1.00 0.00 C ATOM 958 CD GLU A 59 -24.420 3.519 -14.860 1.00 0.00 C ATOM 959 OE1 GLU A 59 -23.680 3.675 -15.855 1.00 0.00 O ATOM 960 OE2 GLU A 59 -25.512 2.917 -14.917 1.00 0.00 O ATOM 0 H GLU A 59 -21.254 2.043 -11.442 1.00 0.00 H new ATOM 0 HA GLU A 59 -22.271 4.709 -11.513 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -22.059 3.117 -13.449 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -23.362 2.169 -12.762 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -24.841 4.198 -12.881 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -23.540 5.061 -13.676 1.00 0.00 H new ATOM 967 N HIS A 60 -24.380 4.684 -10.199 1.00 0.00 N ATOM 968 CA HIS A 60 -25.451 4.735 -9.214 1.00 0.00 C ATOM 969 C HIS A 60 -26.709 4.026 -9.692 1.00 0.00 C ATOM 970 O HIS A 60 -27.229 4.297 -10.775 1.00 0.00 O ATOM 971 CB HIS A 60 -25.777 6.181 -8.839 1.00 0.00 C ATOM 972 CG HIS A 60 -24.707 6.829 -8.023 1.00 0.00 C ATOM 973 ND1 HIS A 60 -24.179 8.066 -8.314 1.00 0.00 N ATOM 974 CD2 HIS A 60 -24.064 6.398 -6.915 1.00 0.00 C ATOM 975 CE1 HIS A 60 -23.256 8.364 -7.419 1.00 0.00 C ATOM 976 NE2 HIS A 60 -23.165 7.369 -6.558 1.00 0.00 N ATOM 0 H HIS A 60 -24.157 5.583 -10.626 1.00 0.00 H new ATOM 0 HA HIS A 60 -25.090 4.208 -8.331 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -25.933 6.760 -9.749 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -26.714 6.204 -8.283 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -24.228 5.461 -6.405 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -22.672 9.272 -7.396 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -22.531 7.329 -5.760 1.00 0.00 H new TER 985 HIS A 60