USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=14 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 50 THR OG1 : rot 150:sc= -0.0668 USER MOD Set 1.2: A 52 ASN : amide:sc= -0.205 K(o=-0.27,f=-2.3!) USER MOD Set 2.1: A 9 ASN : amide:sc= -2.89! K(o=-2.6!,f=0.071) USER MOD Set 2.2: A 11 SER OG : rot 173:sc= 0.287 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 120:sc= 0.00672 USER MOD Single : A 8 GLN : amide:sc= -2.61 K(o=-2.6,f=-3.2) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HE2:sc= -3.63! C(o=-3.6!,f=-2.9!) USER MOD Single : A 17 LYS NZ :NH3+ 157:sc= 1.19 (180deg=0.852) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.46! K(o=-2.5!,f=-1.1) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= -3.24! K(o=-3.2!,f=-2) USER MOD Single : A 34 ASN : amide:sc= 1.14 K(o=1.1,f=-0.0072) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -93:sc= 0.642 USER MOD Single : A 41 ASN : amide:sc= -2.71! C(o=-2.7!,f=-2.7!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -1.13 K(o=-1.1,f=-0.074) USER MOD Single : A 47 LYS NZ :NH3+ 161:sc= -0.65 (180deg=-0.664) USER MOD Single : A 55 SER OG : rot 66:sc= 0.192 USER MOD Single : A 56 SER OG : rot 180:sc= 0.0579 USER MOD Single : A 57 GLN : amide:sc= -8.02! C(o=-8!,f=-6.2!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -2.43 X(o=-2.4,f=-2.9!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -36:sc= 0.483 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -11.483 5.653 18.203 1.00 0.00 N ATOM 2 CA GLY A -1 -11.914 6.929 17.567 1.00 0.00 C ATOM 3 C GLY A -1 -10.871 7.363 16.537 1.00 0.00 C ATOM 4 O GLY A -1 -10.207 8.384 16.701 1.00 0.00 O ATOM 0 H1 GLY A -1 -12.192 5.357 18.904 1.00 0.00 H new ATOM 0 H2 GLY A -1 -11.388 4.917 17.475 1.00 0.00 H new ATOM 0 H3 GLY A -1 -10.567 5.793 18.675 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -12.883 6.799 17.086 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -12.036 7.703 18.325 1.00 0.00 H new ATOM 10 N SER A 0 -10.733 6.582 15.476 1.00 0.00 N ATOM 11 CA SER A 0 -9.769 6.898 14.434 1.00 0.00 C ATOM 12 C SER A 0 -10.486 7.057 13.092 1.00 0.00 C ATOM 13 O SER A 0 -10.186 6.356 12.126 1.00 0.00 O ATOM 14 CB SER A 0 -8.740 5.779 14.337 1.00 0.00 C ATOM 15 OG SER A 0 -8.192 5.532 15.624 1.00 0.00 O ATOM 0 H SER A 0 -11.272 5.731 15.315 1.00 0.00 H new ATOM 0 HA SER A 0 -9.266 7.833 14.681 1.00 0.00 H new ATOM 0 HB2 SER A 0 -9.206 4.874 13.948 1.00 0.00 H new ATOM 0 HB3 SER A 0 -7.949 6.056 13.640 1.00 0.00 H new ATOM 0 HG SER A 0 -7.531 4.811 15.565 1.00 0.00 H new ATOM 21 N MET A 1 -11.434 7.980 13.041 1.00 0.00 N ATOM 22 CA MET A 1 -12.184 8.217 11.819 1.00 0.00 C ATOM 23 C MET A 1 -11.263 8.783 10.737 1.00 0.00 C ATOM 24 O MET A 1 -10.480 9.698 10.985 1.00 0.00 O ATOM 25 CB MET A 1 -13.316 9.201 12.095 1.00 0.00 C ATOM 26 CG MET A 1 -14.119 9.427 10.818 1.00 0.00 C ATOM 27 SD MET A 1 -15.496 10.549 11.162 1.00 0.00 S ATOM 28 CE MET A 1 -16.165 10.610 9.482 1.00 0.00 C ATOM 0 H MET A 1 -11.701 8.573 13.827 1.00 0.00 H new ATOM 0 HA MET A 1 -12.601 7.272 11.470 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.965 8.814 12.881 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.910 10.147 12.454 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.479 9.847 10.043 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.496 8.477 10.440 1.00 0.00 H new ATOM 0 HE1 MET A 1 -17.040 11.260 9.462 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.407 11.000 8.803 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.452 9.606 9.168 1.00 0.00 H new ATOM 38 N ALA A 2 -11.368 8.235 9.536 1.00 0.00 N ATOM 39 CA ALA A 2 -10.546 8.695 8.428 1.00 0.00 C ATOM 40 C ALA A 2 -11.343 9.668 7.560 1.00 0.00 C ATOM 41 O ALA A 2 -11.916 9.284 6.543 1.00 0.00 O ATOM 42 CB ALA A 2 -10.100 7.505 7.585 1.00 0.00 C ATOM 0 H ALA A 2 -12.010 7.477 9.305 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.667 9.204 8.825 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.485 7.856 6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.520 6.819 8.202 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.976 6.988 7.193 1.00 0.00 H new ATOM 48 N ASP A 3 -11.378 10.926 7.971 1.00 0.00 N ATOM 49 CA ASP A 3 -12.109 11.937 7.223 1.00 0.00 C ATOM 50 C ASP A 3 -11.202 12.569 6.170 1.00 0.00 C ATOM 51 O ASP A 3 -11.604 12.777 5.025 1.00 0.00 O ATOM 52 CB ASP A 3 -12.614 13.015 8.173 1.00 0.00 C ATOM 53 CG ASP A 3 -13.382 14.078 7.389 1.00 0.00 C ATOM 54 OD1 ASP A 3 -14.404 13.740 6.816 1.00 0.00 O ATOM 55 OD2 ASP A 3 -12.933 15.212 7.371 1.00 0.00 O ATOM 0 H ASP A 3 -10.913 11.270 8.811 1.00 0.00 H new ATOM 0 HA ASP A 3 -12.956 11.464 6.726 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.260 12.571 8.931 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -11.775 13.472 8.698 1.00 0.00 H new ATOM 60 N THR A 4 -9.981 12.877 6.567 1.00 0.00 N ATOM 61 CA THR A 4 -9.029 13.488 5.655 1.00 0.00 C ATOM 62 C THR A 4 -7.607 13.028 6.002 1.00 0.00 C ATOM 63 O THR A 4 -6.660 13.813 5.988 1.00 0.00 O ATOM 64 CB THR A 4 -9.142 15.009 5.758 1.00 0.00 C ATOM 65 OG1 THR A 4 -8.231 15.624 4.854 1.00 0.00 O ATOM 66 CG2 THR A 4 -8.832 15.448 7.188 1.00 0.00 C ATOM 0 H THR A 4 -9.626 12.716 7.509 1.00 0.00 H new ATOM 0 HA THR A 4 -9.249 13.183 4.632 1.00 0.00 H new ATOM 0 HB THR A 4 -10.156 15.314 5.500 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.727 16.178 4.216 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.913 16.533 7.261 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.542 14.984 7.873 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.820 15.141 7.452 1.00 0.00 H new ATOM 74 N ARG A 5 -7.466 11.747 6.310 1.00 0.00 N ATOM 75 CA ARG A 5 -6.162 11.200 6.652 1.00 0.00 C ATOM 76 C ARG A 5 -5.318 11.047 5.387 1.00 0.00 C ATOM 77 O ARG A 5 -5.620 10.231 4.518 1.00 0.00 O ATOM 78 CB ARG A 5 -6.330 9.846 7.328 1.00 0.00 C ATOM 79 CG ARG A 5 -7.140 10.018 8.610 1.00 0.00 C ATOM 80 CD ARG A 5 -7.252 8.677 9.326 1.00 0.00 C ATOM 81 NE ARG A 5 -5.934 8.242 9.767 1.00 0.00 N ATOM 82 CZ ARG A 5 -5.757 7.063 10.353 1.00 0.00 C ATOM 83 NH1 ARG A 5 -6.772 6.256 10.540 1.00 0.00 N ATOM 84 NH2 ARG A 5 -4.560 6.707 10.743 1.00 0.00 N ATOM 0 H ARG A 5 -8.231 11.073 6.330 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.658 11.880 7.338 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.834 9.152 6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.354 9.417 7.556 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.661 10.750 9.260 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.133 10.401 8.376 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.921 8.766 10.182 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.686 7.933 8.658 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.131 8.854 9.623 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.706 6.531 10.235 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.629 5.352 10.991 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.769 7.334 10.597 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.418 5.803 11.194 1.00 0.00 H new ATOM 98 N ARG A 6 -4.267 11.846 5.287 1.00 0.00 N ATOM 99 CA ARG A 6 -3.397 11.802 4.122 1.00 0.00 C ATOM 100 C ARG A 6 -2.077 11.112 4.466 1.00 0.00 C ATOM 101 O ARG A 6 -1.560 10.316 3.685 1.00 0.00 O ATOM 102 CB ARG A 6 -3.121 13.220 3.648 1.00 0.00 C ATOM 103 CG ARG A 6 -4.440 13.981 3.563 1.00 0.00 C ATOM 104 CD ARG A 6 -4.173 15.464 3.342 1.00 0.00 C ATOM 105 NE ARG A 6 -5.361 16.227 3.695 1.00 0.00 N ATOM 106 CZ ARG A 6 -5.420 17.543 3.520 1.00 0.00 C ATOM 107 NH1 ARG A 6 -4.403 18.193 3.011 1.00 0.00 N ATOM 108 NH2 ARG A 6 -6.504 18.188 3.861 1.00 0.00 N ATOM 0 H ARG A 6 -3.997 12.529 5.994 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.891 11.236 3.332 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.441 13.721 4.337 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.633 13.203 2.674 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.045 13.586 2.747 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.011 13.839 4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.327 15.787 3.948 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.907 15.646 2.301 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.167 15.740 4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.557 17.689 2.745 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.457 19.203 2.880 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.295 17.681 4.258 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.559 19.198 3.731 1.00 0.00 H new ATOM 122 N ARG A 7 -1.534 11.427 5.632 1.00 0.00 N ATOM 123 CA ARG A 7 -0.278 10.832 6.051 1.00 0.00 C ATOM 124 C ARG A 7 -0.415 9.309 6.087 1.00 0.00 C ATOM 125 O ARG A 7 -1.402 8.774 6.587 1.00 0.00 O ATOM 126 CB ARG A 7 0.103 11.353 7.431 1.00 0.00 C ATOM 127 CG ARG A 7 1.610 11.239 7.615 1.00 0.00 C ATOM 128 CD ARG A 7 2.163 12.579 8.088 1.00 0.00 C ATOM 129 NE ARG A 7 1.606 12.917 9.391 1.00 0.00 N ATOM 130 CZ ARG A 7 1.796 14.119 9.931 1.00 0.00 C ATOM 131 NH1 ARG A 7 2.473 15.038 9.287 1.00 0.00 N ATOM 132 NH2 ARG A 7 1.305 14.385 11.113 1.00 0.00 N ATOM 0 H ARG A 7 -1.940 12.085 6.298 1.00 0.00 H new ATOM 0 HA ARG A 7 0.503 11.102 5.341 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.210 12.391 7.539 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.413 10.782 8.203 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.841 10.460 8.342 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.082 10.949 6.676 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.250 12.532 8.150 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.918 13.358 7.366 1.00 0.00 H new ATOM 0 HE ARG A 7 1.061 12.220 9.899 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.859 14.835 8.365 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.614 15.956 9.708 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.778 13.673 11.619 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.449 15.305 11.530 1.00 0.00 H new ATOM 146 N GLN A 8 0.573 8.621 5.539 1.00 0.00 N ATOM 147 CA GLN A 8 0.540 7.167 5.503 1.00 0.00 C ATOM 148 C GLN A 8 1.016 6.580 6.836 1.00 0.00 C ATOM 149 O GLN A 8 0.205 6.232 7.699 1.00 0.00 O ATOM 150 CB GLN A 8 1.411 6.660 4.350 1.00 0.00 C ATOM 151 CG GLN A 8 1.165 5.170 4.126 1.00 0.00 C ATOM 152 CD GLN A 8 2.016 4.345 5.092 1.00 0.00 C ATOM 153 OE1 GLN A 8 3.245 4.393 5.061 1.00 0.00 O ATOM 154 NE2 GLN A 8 1.404 3.587 5.956 1.00 0.00 N ATOM 0 H GLN A 8 1.401 9.040 5.116 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.488 6.842 5.342 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.184 7.215 3.440 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.463 6.834 4.575 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.109 4.942 4.273 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.408 4.904 3.097 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.385 3.554 5.974 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.944 3.026 6.615 1.00 0.00 H new ATOM 163 N ASN A 9 2.326 6.469 7.009 1.00 0.00 N ATOM 164 CA ASN A 9 2.861 5.918 8.235 1.00 0.00 C ATOM 165 C ASN A 9 2.840 6.986 9.316 1.00 0.00 C ATOM 166 O ASN A 9 3.360 8.075 9.137 1.00 0.00 O ATOM 167 CB ASN A 9 4.293 5.426 8.022 1.00 0.00 C ATOM 168 CG ASN A 9 5.278 6.378 8.707 1.00 0.00 C ATOM 169 OD1 ASN A 9 5.787 7.318 8.099 1.00 0.00 O ATOM 170 ND2 ASN A 9 5.558 6.171 9.965 1.00 0.00 N ATOM 0 H ASN A 9 3.026 6.751 6.322 1.00 0.00 H new ATOM 0 HA ASN A 9 2.247 5.071 8.541 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.405 4.420 8.426 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.512 5.367 6.956 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.204 6.792 10.452 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.131 5.389 10.461 1.00 0.00 H new ATOM 177 N HIS A 10 2.227 6.671 10.430 1.00 0.00 N ATOM 178 CA HIS A 10 2.161 7.614 11.525 1.00 0.00 C ATOM 179 C HIS A 10 3.230 7.291 12.568 1.00 0.00 C ATOM 180 O HIS A 10 3.555 8.118 13.420 1.00 0.00 O ATOM 181 CB HIS A 10 0.775 7.577 12.137 1.00 0.00 C ATOM 182 CG HIS A 10 -0.165 8.299 11.212 1.00 0.00 C ATOM 183 ND1 HIS A 10 -0.788 7.669 10.138 1.00 0.00 N ATOM 184 CD2 HIS A 10 -0.590 9.603 11.180 1.00 0.00 C ATOM 185 CE1 HIS A 10 -1.550 8.589 9.518 1.00 0.00 C ATOM 186 NE2 HIS A 10 -1.464 9.788 10.115 1.00 0.00 N ATOM 0 H HIS A 10 1.769 5.777 10.605 1.00 0.00 H new ATOM 0 HA HIS A 10 2.353 8.620 11.152 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.450 6.547 12.281 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.780 8.050 13.119 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -0.686 6.690 9.870 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.290 10.371 11.878 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.156 8.387 8.647 1.00 0.00 H new ATOM 195 N SER A 11 3.763 6.077 12.499 1.00 0.00 N ATOM 196 CA SER A 11 4.780 5.640 13.438 1.00 0.00 C ATOM 197 C SER A 11 5.944 6.632 13.485 1.00 0.00 C ATOM 198 O SER A 11 6.318 7.240 12.481 1.00 0.00 O ATOM 199 CB SER A 11 5.287 4.257 13.043 1.00 0.00 C ATOM 200 OG SER A 11 6.019 4.332 11.833 1.00 0.00 O ATOM 0 H SER A 11 3.505 5.380 11.801 1.00 0.00 H new ATOM 0 HA SER A 11 4.334 5.592 14.432 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.919 3.853 13.834 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.446 3.573 12.926 1.00 0.00 H new ATOM 0 HG SER A 11 6.439 3.466 11.650 1.00 0.00 H new ATOM 206 N CYS A 12 6.494 6.789 14.675 1.00 0.00 N ATOM 207 CA CYS A 12 7.594 7.695 14.905 1.00 0.00 C ATOM 208 C CYS A 12 8.814 7.335 14.033 1.00 0.00 C ATOM 209 O CYS A 12 8.895 6.243 13.465 1.00 0.00 O ATOM 210 CB CYS A 12 7.954 7.641 16.377 1.00 0.00 C ATOM 211 SG CYS A 12 8.876 6.132 16.734 1.00 0.00 S ATOM 0 H CYS A 12 6.186 6.288 15.509 1.00 0.00 H new ATOM 0 HA CYS A 12 7.294 8.705 14.628 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.550 8.513 16.646 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.048 7.675 16.982 1.00 0.00 H new ATOM 216 N ASP A 13 9.736 8.289 13.923 1.00 0.00 N ATOM 217 CA ASP A 13 10.951 8.147 13.110 1.00 0.00 C ATOM 218 C ASP A 13 11.616 6.760 13.165 1.00 0.00 C ATOM 219 O ASP A 13 11.849 6.142 12.129 1.00 0.00 O ATOM 220 CB ASP A 13 11.978 9.181 13.550 1.00 0.00 C ATOM 221 CG ASP A 13 11.921 10.393 12.628 1.00 0.00 C ATOM 222 OD1 ASP A 13 12.526 10.335 11.571 1.00 0.00 O ATOM 223 OD2 ASP A 13 11.264 11.348 12.986 1.00 0.00 O ATOM 0 H ASP A 13 9.665 9.189 14.397 1.00 0.00 H new ATOM 0 HA ASP A 13 10.624 8.294 12.081 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.783 9.486 14.578 1.00 0.00 H new ATOM 0 HB3 ASP A 13 12.977 8.745 13.531 1.00 0.00 H new ATOM 228 N PRO A 14 11.996 6.274 14.352 1.00 0.00 N ATOM 229 CA PRO A 14 12.706 4.998 14.493 1.00 0.00 C ATOM 230 C PRO A 14 11.954 3.773 13.963 1.00 0.00 C ATOM 231 O PRO A 14 12.570 2.852 13.430 1.00 0.00 O ATOM 232 CB PRO A 14 12.994 4.904 15.987 1.00 0.00 C ATOM 233 CG PRO A 14 11.940 5.782 16.631 1.00 0.00 C ATOM 234 CD PRO A 14 11.734 6.922 15.635 1.00 0.00 C ATOM 0 HA PRO A 14 13.605 4.988 13.877 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.924 3.875 16.341 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.999 5.254 16.220 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.015 5.232 16.802 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.272 6.156 17.600 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.723 7.327 15.686 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.419 7.750 15.819 1.00 0.00 H new ATOM 242 N CYS A 15 10.642 3.743 14.100 1.00 0.00 N ATOM 243 CA CYS A 15 9.892 2.601 13.619 1.00 0.00 C ATOM 244 C CYS A 15 9.674 2.686 12.112 1.00 0.00 C ATOM 245 O CYS A 15 9.961 1.739 11.389 1.00 0.00 O ATOM 246 CB CYS A 15 8.554 2.542 14.321 1.00 0.00 C ATOM 247 SG CYS A 15 8.825 2.384 16.092 1.00 0.00 S ATOM 0 H CYS A 15 10.084 4.480 14.531 1.00 0.00 H new ATOM 0 HA CYS A 15 10.464 1.698 13.834 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.977 3.442 14.108 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.973 1.697 13.953 1.00 0.00 H new ATOM 252 N ARG A 16 9.156 3.810 11.640 1.00 0.00 N ATOM 253 CA ARG A 16 8.907 3.959 10.214 1.00 0.00 C ATOM 254 C ARG A 16 10.169 3.596 9.422 1.00 0.00 C ATOM 255 O ARG A 16 10.095 2.926 8.392 1.00 0.00 O ATOM 256 CB ARG A 16 8.464 5.385 9.904 1.00 0.00 C ATOM 257 CG ARG A 16 9.607 6.346 10.174 1.00 0.00 C ATOM 258 CD ARG A 16 9.136 7.782 9.968 1.00 0.00 C ATOM 259 NE ARG A 16 10.292 8.652 9.822 1.00 0.00 N ATOM 260 CZ ARG A 16 11.005 8.679 8.700 1.00 0.00 C ATOM 261 NH1 ARG A 16 10.668 7.931 7.678 1.00 0.00 N ATOM 262 NH2 ARG A 16 12.049 9.462 8.619 1.00 0.00 N ATOM 0 H ARG A 16 8.904 4.618 12.210 1.00 0.00 H new ATOM 0 HA ARG A 16 8.107 3.281 9.918 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.151 5.461 8.863 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.602 5.649 10.516 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.970 6.216 11.193 1.00 0.00 H new ATOM 0 HG3 ARG A 16 10.442 6.129 9.508 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.504 7.846 9.082 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.530 8.103 10.815 1.00 0.00 H new ATOM 0 HE ARG A 16 10.562 9.256 10.598 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.853 7.321 7.739 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.221 7.959 6.821 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.311 10.046 9.413 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.601 9.489 7.762 1.00 0.00 H new ATOM 276 N LYS A 17 11.324 4.025 9.917 1.00 0.00 N ATOM 277 CA LYS A 17 12.583 3.719 9.256 1.00 0.00 C ATOM 278 C LYS A 17 12.853 2.213 9.314 1.00 0.00 C ATOM 279 O LYS A 17 13.247 1.600 8.324 1.00 0.00 O ATOM 280 CB LYS A 17 13.716 4.476 9.939 1.00 0.00 C ATOM 281 CG LYS A 17 13.762 5.903 9.405 1.00 0.00 C ATOM 282 CD LYS A 17 14.453 6.810 10.416 1.00 0.00 C ATOM 283 CE LYS A 17 14.829 8.126 9.740 1.00 0.00 C ATOM 284 NZ LYS A 17 14.990 9.195 10.767 1.00 0.00 N ATOM 0 H LYS A 17 11.413 4.581 10.767 1.00 0.00 H new ATOM 0 HA LYS A 17 12.523 4.026 8.212 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.565 4.484 11.018 1.00 0.00 H new ATOM 0 HB3 LYS A 17 14.666 3.975 9.754 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.296 5.929 8.455 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.751 6.262 9.212 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.793 6.999 11.263 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.345 6.322 10.809 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.756 8.005 9.179 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.058 8.410 9.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.600 9.949 10.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.058 9.590 11.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.425 8.793 11.622 1.00 0.00 H new ATOM 298 N GLY A 18 12.634 1.627 10.481 1.00 0.00 N ATOM 299 CA GLY A 18 12.854 0.196 10.661 1.00 0.00 C ATOM 300 C GLY A 18 11.613 -0.620 10.262 1.00 0.00 C ATOM 301 O GLY A 18 11.503 -1.795 10.608 1.00 0.00 O ATOM 0 H GLY A 18 12.306 2.115 11.315 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.707 -0.120 10.061 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.104 -0.006 11.702 1.00 0.00 H new ATOM 305 N LYS A 19 10.692 0.001 9.532 1.00 0.00 N ATOM 306 CA LYS A 19 9.482 -0.675 9.089 1.00 0.00 C ATOM 307 C LYS A 19 8.657 -1.183 10.277 1.00 0.00 C ATOM 308 O LYS A 19 8.302 -2.357 10.342 1.00 0.00 O ATOM 309 CB LYS A 19 9.843 -1.842 8.179 1.00 0.00 C ATOM 310 CG LYS A 19 10.535 -1.310 6.928 1.00 0.00 C ATOM 311 CD LYS A 19 10.692 -2.437 5.914 1.00 0.00 C ATOM 312 CE LYS A 19 11.300 -1.882 4.629 1.00 0.00 C ATOM 313 NZ LYS A 19 11.339 -2.953 3.593 1.00 0.00 N ATOM 0 H LYS A 19 10.763 0.974 9.235 1.00 0.00 H new ATOM 0 HA LYS A 19 8.877 0.047 8.540 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.498 -2.538 8.703 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.945 -2.395 7.904 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.952 -0.496 6.496 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.512 -0.901 7.186 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.330 -3.222 6.322 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.723 -2.890 5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.712 -1.037 4.271 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.307 -1.511 4.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.753 -2.574 2.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.918 -3.746 3.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.373 -3.287 3.402 1.00 0.00 H new ATOM 327 N ARG A 20 8.337 -0.290 11.200 1.00 0.00 N ATOM 328 CA ARG A 20 7.534 -0.656 12.354 1.00 0.00 C ATOM 329 C ARG A 20 6.412 0.362 12.522 1.00 0.00 C ATOM 330 O ARG A 20 6.627 1.567 12.410 1.00 0.00 O ATOM 331 CB ARG A 20 8.388 -0.698 13.619 1.00 0.00 C ATOM 332 CG ARG A 20 9.398 -1.837 13.520 1.00 0.00 C ATOM 333 CD ARG A 20 8.663 -3.175 13.565 1.00 0.00 C ATOM 334 NE ARG A 20 9.619 -4.266 13.702 1.00 0.00 N ATOM 335 CZ ARG A 20 10.333 -4.704 12.667 1.00 0.00 C ATOM 336 NH1 ARG A 20 10.164 -4.191 11.473 1.00 0.00 N ATOM 337 NH2 ARG A 20 11.199 -5.670 12.838 1.00 0.00 N ATOM 0 H ARG A 20 8.620 0.690 11.172 1.00 0.00 H new ATOM 0 HA ARG A 20 7.115 -1.649 12.193 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.908 0.251 13.750 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.753 -0.837 14.494 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.967 -1.753 12.594 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.113 -1.775 14.340 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.963 -3.187 14.401 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.076 -3.307 12.656 1.00 0.00 H new ATOM 0 HE ARG A 20 9.744 -4.705 14.614 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.480 -3.448 11.329 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.717 -4.534 10.687 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.325 -6.084 13.761 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.748 -6.009 12.048 1.00 0.00 H new ATOM 351 N ARG A 21 5.219 -0.128 12.786 1.00 0.00 N ATOM 352 CA ARG A 21 4.081 0.744 12.974 1.00 0.00 C ATOM 353 C ARG A 21 3.766 0.797 14.459 1.00 0.00 C ATOM 354 O ARG A 21 3.562 -0.236 15.092 1.00 0.00 O ATOM 355 CB ARG A 21 2.885 0.201 12.212 1.00 0.00 C ATOM 356 CG ARG A 21 3.352 -0.392 10.888 1.00 0.00 C ATOM 357 CD ARG A 21 2.143 -0.838 10.073 1.00 0.00 C ATOM 358 NE ARG A 21 2.582 -1.600 8.911 1.00 0.00 N ATOM 359 CZ ARG A 21 3.180 -1.012 7.876 1.00 0.00 C ATOM 360 NH1 ARG A 21 3.351 0.288 7.857 1.00 0.00 N ATOM 361 NH2 ARG A 21 3.583 -1.735 6.864 1.00 0.00 N ATOM 0 H ARG A 21 5.013 -1.123 12.875 1.00 0.00 H new ATOM 0 HA ARG A 21 4.305 1.743 12.601 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.378 -0.560 12.805 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.163 0.998 12.031 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.927 0.347 10.330 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.013 -1.239 11.070 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.482 -1.447 10.690 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.569 0.031 9.753 1.00 0.00 H new ATOM 0 HE ARG A 21 2.428 -2.608 8.890 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.025 0.857 8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.810 0.730 7.061 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.439 -2.745 6.869 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.041 -1.289 6.069 1.00 0.00 H new ATOM 375 N CYS A 22 3.750 1.988 15.023 1.00 0.00 N ATOM 376 CA CYS A 22 3.484 2.101 16.442 1.00 0.00 C ATOM 377 C CYS A 22 2.186 2.845 16.727 1.00 0.00 C ATOM 378 O CYS A 22 1.452 3.241 15.823 1.00 0.00 O ATOM 379 CB CYS A 22 4.632 2.807 17.148 1.00 0.00 C ATOM 380 SG CYS A 22 5.360 4.094 16.100 1.00 0.00 S ATOM 0 H CYS A 22 3.913 2.869 14.536 1.00 0.00 H new ATOM 0 HA CYS A 22 3.384 1.085 16.824 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.272 3.251 18.076 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.397 2.080 17.419 1.00 0.00 H new ATOM 385 N ASP A 23 1.933 3.025 18.012 1.00 0.00 N ATOM 386 CA ASP A 23 0.746 3.718 18.474 1.00 0.00 C ATOM 387 C ASP A 23 0.840 5.187 18.079 1.00 0.00 C ATOM 388 O ASP A 23 -0.145 5.793 17.665 1.00 0.00 O ATOM 389 CB ASP A 23 0.655 3.610 19.992 1.00 0.00 C ATOM 390 CG ASP A 23 1.047 2.200 20.444 1.00 0.00 C ATOM 391 OD1 ASP A 23 0.199 1.325 20.392 1.00 0.00 O ATOM 392 OD2 ASP A 23 2.199 2.018 20.818 1.00 0.00 O ATOM 0 H ASP A 23 2.543 2.696 18.761 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.139 3.270 18.023 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.312 4.345 20.457 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.359 3.837 20.320 1.00 0.00 H new ATOM 397 N ALA A 24 2.042 5.736 18.224 1.00 0.00 N ATOM 398 CA ALA A 24 2.311 7.129 17.895 1.00 0.00 C ATOM 399 C ALA A 24 1.511 7.565 16.669 1.00 0.00 C ATOM 400 O ALA A 24 1.862 7.243 15.536 1.00 0.00 O ATOM 401 CB ALA A 24 3.797 7.299 17.608 1.00 0.00 C ATOM 0 H ALA A 24 2.855 5.228 18.572 1.00 0.00 H new ATOM 0 HA ALA A 24 2.015 7.748 18.742 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.003 8.340 17.361 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.373 7.014 18.489 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.080 6.664 16.768 1.00 0.00 H new ATOM 407 N PRO A 25 0.421 8.309 16.888 1.00 0.00 N ATOM 408 CA PRO A 25 -0.438 8.798 15.820 1.00 0.00 C ATOM 409 C PRO A 25 0.120 10.069 15.190 1.00 0.00 C ATOM 410 O PRO A 25 1.277 10.419 15.399 1.00 0.00 O ATOM 411 CB PRO A 25 -1.760 9.070 16.525 1.00 0.00 C ATOM 412 CG PRO A 25 -1.392 9.359 17.976 1.00 0.00 C ATOM 413 CD PRO A 25 -0.024 8.715 18.218 1.00 0.00 C ATOM 0 HA PRO A 25 -0.531 8.088 14.998 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.279 9.917 16.075 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.428 8.212 16.452 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.352 10.433 18.159 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.139 8.947 18.654 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.673 9.419 18.673 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.099 7.861 18.891 1.00 0.00 H new ATOM 421 N GLU A 26 -0.712 10.774 14.444 1.00 0.00 N ATOM 422 CA GLU A 26 -0.280 12.013 13.827 1.00 0.00 C ATOM 423 C GLU A 26 -0.111 13.084 14.908 1.00 0.00 C ATOM 424 O GLU A 26 0.405 14.169 14.649 1.00 0.00 O ATOM 425 CB GLU A 26 -1.312 12.466 12.813 1.00 0.00 C ATOM 426 CG GLU A 26 -2.563 12.875 13.554 1.00 0.00 C ATOM 427 CD GLU A 26 -3.701 13.107 12.562 1.00 0.00 C ATOM 428 OE1 GLU A 26 -3.502 13.872 11.633 1.00 0.00 O ATOM 429 OE2 GLU A 26 -4.749 12.511 12.743 1.00 0.00 O ATOM 0 H GLU A 26 -1.679 10.513 14.253 1.00 0.00 H new ATOM 0 HA GLU A 26 0.672 11.855 13.320 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.927 13.302 12.228 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.533 11.661 12.112 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.843 12.100 14.268 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.377 13.784 14.126 1.00 0.00 H new ATOM 436 N ASN A 27 -0.566 12.771 16.116 1.00 0.00 N ATOM 437 CA ASN A 27 -0.482 13.701 17.216 1.00 0.00 C ATOM 438 C ASN A 27 0.247 13.065 18.404 1.00 0.00 C ATOM 439 O ASN A 27 -0.287 13.007 19.507 1.00 0.00 O ATOM 440 CB ASN A 27 -1.896 14.089 17.624 1.00 0.00 C ATOM 441 CG ASN A 27 -2.181 15.525 17.224 1.00 0.00 C ATOM 442 OD1 ASN A 27 -3.253 15.851 16.716 1.00 0.00 O ATOM 443 ND2 ASN A 27 -1.261 16.404 17.449 1.00 0.00 N ATOM 0 H ASN A 27 -0.996 11.876 16.350 1.00 0.00 H new ATOM 0 HA ASN A 27 0.079 14.583 16.908 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.615 13.422 17.149 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.016 13.973 18.701 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.419 17.382 17.205 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.377 16.120 17.871 1.00 0.00 H new ATOM 450 N ARG A 28 1.470 12.601 18.181 1.00 0.00 N ATOM 451 CA ARG A 28 2.245 11.997 19.246 1.00 0.00 C ATOM 452 C ARG A 28 2.566 13.061 20.300 1.00 0.00 C ATOM 453 O ARG A 28 2.679 12.766 21.489 1.00 0.00 O ATOM 454 CB ARG A 28 3.522 11.413 18.657 1.00 0.00 C ATOM 455 CG ARG A 28 4.738 12.091 19.262 1.00 0.00 C ATOM 456 CD ARG A 28 5.931 11.897 18.340 1.00 0.00 C ATOM 457 NE ARG A 28 7.028 12.743 18.785 1.00 0.00 N ATOM 458 CZ ARG A 28 7.674 12.504 19.922 1.00 0.00 C ATOM 459 NH1 ARG A 28 7.409 11.432 20.628 1.00 0.00 N ATOM 460 NH2 ARG A 28 8.602 13.335 20.326 1.00 0.00 N ATOM 0 H ARG A 28 1.940 12.633 17.277 1.00 0.00 H new ATOM 0 HA ARG A 28 1.680 11.196 19.723 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.562 10.341 18.849 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.525 11.544 17.575 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.543 13.154 19.405 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.951 11.671 20.245 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.240 10.852 18.342 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.657 12.147 17.315 1.00 0.00 H new ATOM 0 HE ARG A 28 7.308 13.538 18.211 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.701 10.772 20.306 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.911 11.258 21.499 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.825 14.160 19.769 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.101 13.157 21.197 1.00 0.00 H new ATOM 474 N ASN A 29 2.680 14.309 19.860 1.00 0.00 N ATOM 475 CA ASN A 29 2.949 15.399 20.782 1.00 0.00 C ATOM 476 C ASN A 29 1.714 15.596 21.655 1.00 0.00 C ATOM 477 O ASN A 29 1.781 15.593 22.881 1.00 0.00 O ATOM 478 CB ASN A 29 3.243 16.681 20.016 1.00 0.00 C ATOM 479 CG ASN A 29 3.436 17.833 21.004 1.00 0.00 C ATOM 480 OD1 ASN A 29 4.318 17.794 21.860 1.00 0.00 O ATOM 481 ND2 ASN A 29 2.635 18.860 20.921 1.00 0.00 N ATOM 0 H ASN A 29 2.591 14.586 18.882 1.00 0.00 H new ATOM 0 HA ASN A 29 3.818 15.159 21.395 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.138 16.556 19.407 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.423 16.906 19.334 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.737 19.640 21.570 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.907 18.882 20.207 1.00 0.00 H new ATOM 488 N GLU A 30 0.577 15.731 21.004 1.00 0.00 N ATOM 489 CA GLU A 30 -0.673 15.885 21.716 1.00 0.00 C ATOM 490 C GLU A 30 -0.994 14.593 22.479 1.00 0.00 C ATOM 491 O GLU A 30 -1.843 14.575 23.367 1.00 0.00 O ATOM 492 CB GLU A 30 -1.784 16.185 20.719 1.00 0.00 C ATOM 493 CG GLU A 30 -2.437 17.517 21.061 1.00 0.00 C ATOM 494 CD GLU A 30 -3.203 17.405 22.381 1.00 0.00 C ATOM 495 OE1 GLU A 30 -2.561 17.414 23.419 1.00 0.00 O ATOM 496 OE2 GLU A 30 -4.416 17.305 22.331 1.00 0.00 O ATOM 0 H GLU A 30 0.493 15.737 19.987 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.591 16.707 22.427 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.379 16.217 19.708 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.528 15.389 20.739 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.677 18.294 21.138 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.116 17.813 20.262 1.00 0.00 H new ATOM 503 N ALA A 31 -0.309 13.512 22.123 1.00 0.00 N ATOM 504 CA ALA A 31 -0.531 12.233 22.769 1.00 0.00 C ATOM 505 C ALA A 31 0.130 12.217 24.141 1.00 0.00 C ATOM 506 O ALA A 31 -0.520 11.947 25.147 1.00 0.00 O ATOM 507 CB ALA A 31 0.040 11.112 21.897 1.00 0.00 C ATOM 0 H ALA A 31 0.402 13.500 21.392 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.602 12.078 22.897 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.128 10.151 22.384 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.455 11.118 20.926 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.110 11.267 21.759 1.00 0.00 H new ATOM 513 N ASN A 32 1.425 12.490 24.185 1.00 0.00 N ATOM 514 CA ASN A 32 2.130 12.477 25.455 1.00 0.00 C ATOM 515 C ASN A 32 1.524 13.498 26.418 1.00 0.00 C ATOM 516 O ASN A 32 1.449 13.253 27.621 1.00 0.00 O ATOM 517 CB ASN A 32 3.619 12.738 25.252 1.00 0.00 C ATOM 518 CG ASN A 32 3.871 14.200 24.893 1.00 0.00 C ATOM 519 OD1 ASN A 32 3.997 15.062 25.763 1.00 0.00 O ATOM 520 ND2 ASN A 32 3.935 14.517 23.632 1.00 0.00 N ATOM 0 H ASN A 32 1.999 12.719 23.373 1.00 0.00 H new ATOM 0 HA ASN A 32 2.020 11.486 25.896 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.164 12.483 26.161 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.001 12.094 24.460 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.091 15.487 23.357 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.829 13.796 22.919 1.00 0.00 H new ATOM 527 N GLU A 33 1.076 14.629 25.894 1.00 0.00 N ATOM 528 CA GLU A 33 0.465 15.641 26.740 1.00 0.00 C ATOM 529 C GLU A 33 -0.799 15.065 27.387 1.00 0.00 C ATOM 530 O GLU A 33 -1.088 15.312 28.558 1.00 0.00 O ATOM 531 CB GLU A 33 0.106 16.864 25.901 1.00 0.00 C ATOM 532 CG GLU A 33 -0.478 17.951 26.799 1.00 0.00 C ATOM 533 CD GLU A 33 -1.947 18.189 26.439 1.00 0.00 C ATOM 534 OE1 GLU A 33 -2.727 17.258 26.559 1.00 0.00 O ATOM 535 OE2 GLU A 33 -2.266 19.300 26.049 1.00 0.00 O ATOM 0 H GLU A 33 1.123 14.866 24.903 1.00 0.00 H new ATOM 0 HA GLU A 33 1.167 15.938 27.519 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.993 17.239 25.390 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.614 16.590 25.130 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.394 17.655 27.845 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.089 18.875 26.682 1.00 0.00 H new ATOM 542 N ASN A 34 -1.547 14.299 26.607 1.00 0.00 N ATOM 543 CA ASN A 34 -2.780 13.690 27.087 1.00 0.00 C ATOM 544 C ASN A 34 -2.497 12.553 28.075 1.00 0.00 C ATOM 545 O ASN A 34 -3.194 12.402 29.077 1.00 0.00 O ATOM 546 CB ASN A 34 -3.556 13.148 25.895 1.00 0.00 C ATOM 547 CG ASN A 34 -4.624 14.156 25.473 1.00 0.00 C ATOM 548 OD1 ASN A 34 -5.684 14.259 26.089 1.00 0.00 O ATOM 549 ND2 ASN A 34 -4.374 14.919 24.448 1.00 0.00 N ATOM 0 H ASN A 34 -1.321 14.083 25.636 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.362 14.449 27.610 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.877 12.954 25.065 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.022 12.197 26.154 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -5.060 15.611 24.148 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.492 14.825 23.945 1.00 0.00 H new ATOM 556 N GLY A 35 -1.489 11.750 27.782 1.00 0.00 N ATOM 557 CA GLY A 35 -1.152 10.626 28.654 1.00 0.00 C ATOM 558 C GLY A 35 -0.097 9.718 28.005 1.00 0.00 C ATOM 559 O GLY A 35 0.684 9.064 28.696 1.00 0.00 O ATOM 0 H GLY A 35 -0.894 11.848 26.960 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.777 11.001 29.606 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.050 10.048 28.870 1.00 0.00 H new ATOM 563 N TRP A 36 -0.085 9.690 26.680 1.00 0.00 N ATOM 564 CA TRP A 36 0.864 8.887 25.920 1.00 0.00 C ATOM 565 C TRP A 36 2.300 9.304 26.291 1.00 0.00 C ATOM 566 O TRP A 36 2.503 10.135 27.173 1.00 0.00 O ATOM 567 CB TRP A 36 0.576 9.153 24.446 1.00 0.00 C ATOM 568 CG TRP A 36 1.193 8.208 23.469 1.00 0.00 C ATOM 569 CD1 TRP A 36 0.781 6.949 23.210 1.00 0.00 C ATOM 570 CD2 TRP A 36 2.302 8.461 22.576 1.00 0.00 C ATOM 571 NE1 TRP A 36 1.584 6.420 22.211 1.00 0.00 N ATOM 572 CE2 TRP A 36 2.539 7.317 21.789 1.00 0.00 C ATOM 573 CE3 TRP A 36 3.113 9.580 22.398 1.00 0.00 C ATOM 574 CZ2 TRP A 36 3.561 7.291 20.838 1.00 0.00 C ATOM 575 CZ3 TRP A 36 4.140 9.560 21.445 1.00 0.00 C ATOM 576 CH2 TRP A 36 4.367 8.418 20.662 1.00 0.00 C ATOM 0 H TRP A 36 -0.733 10.224 26.101 1.00 0.00 H new ATOM 0 HA TRP A 36 0.766 7.823 26.138 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -0.504 9.138 24.301 1.00 0.00 H new ATOM 0 HB3 TRP A 36 0.916 10.161 24.208 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.036 6.440 23.699 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.479 5.478 21.834 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.950 10.465 22.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 3.727 6.405 20.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 4.763 10.432 21.312 1.00 0.00 H new ATOM 0 HH2 TRP A 36 5.159 8.411 19.928 1.00 0.00 H new ATOM 587 N VAL A 37 3.291 8.730 25.622 1.00 0.00 N ATOM 588 CA VAL A 37 4.676 9.056 25.897 1.00 0.00 C ATOM 589 C VAL A 37 5.575 8.103 25.113 1.00 0.00 C ATOM 590 O VAL A 37 5.977 7.049 25.606 1.00 0.00 O ATOM 591 CB VAL A 37 4.957 8.945 27.389 1.00 0.00 C ATOM 592 CG1 VAL A 37 4.484 7.593 27.923 1.00 0.00 C ATOM 593 CG2 VAL A 37 6.451 9.094 27.614 1.00 0.00 C ATOM 0 H VAL A 37 3.157 8.037 24.886 1.00 0.00 H new ATOM 0 HA VAL A 37 4.879 10.082 25.589 1.00 0.00 H new ATOM 0 HB VAL A 37 4.418 9.730 27.920 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.693 7.530 28.991 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.412 7.491 27.756 1.00 0.00 H new ATOM 0 HG13 VAL A 37 5.010 6.792 27.403 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.668 9.017 28.679 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.980 8.306 27.078 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.779 10.066 27.247 1.00 0.00 H new ATOM 603 N SER A 38 5.856 8.469 23.875 1.00 0.00 N ATOM 604 CA SER A 38 6.663 7.647 23.010 1.00 0.00 C ATOM 605 C SER A 38 5.890 6.379 22.683 1.00 0.00 C ATOM 606 O SER A 38 5.052 5.913 23.454 1.00 0.00 O ATOM 607 CB SER A 38 7.988 7.290 23.664 1.00 0.00 C ATOM 608 OG SER A 38 8.573 8.458 24.225 1.00 0.00 O ATOM 0 H SER A 38 5.532 9.338 23.450 1.00 0.00 H new ATOM 0 HA SER A 38 6.883 8.203 22.099 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.832 6.541 24.440 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.662 6.851 22.928 1.00 0.00 H new ATOM 0 HG SER A 38 9.426 8.226 24.648 1.00 0.00 H new ATOM 614 N CYS A 39 6.166 5.841 21.531 1.00 0.00 N ATOM 615 CA CYS A 39 5.501 4.653 21.090 1.00 0.00 C ATOM 616 C CYS A 39 6.051 3.454 21.842 1.00 0.00 C ATOM 617 O CYS A 39 7.113 3.526 22.461 1.00 0.00 O ATOM 618 CB CYS A 39 5.720 4.485 19.602 1.00 0.00 C ATOM 619 SG CYS A 39 7.452 4.089 19.271 1.00 0.00 S ATOM 0 H CYS A 39 6.854 6.211 20.875 1.00 0.00 H new ATOM 0 HA CYS A 39 4.432 4.731 21.288 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.078 3.692 19.219 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.442 5.400 19.080 1.00 0.00 H new ATOM 624 N SER A 40 5.324 2.359 21.792 1.00 0.00 N ATOM 625 CA SER A 40 5.749 1.161 22.476 1.00 0.00 C ATOM 626 C SER A 40 7.187 0.801 22.098 1.00 0.00 C ATOM 627 O SER A 40 7.983 0.454 22.959 1.00 0.00 O ATOM 628 CB SER A 40 4.814 0.015 22.117 1.00 0.00 C ATOM 629 OG SER A 40 4.433 0.129 20.754 1.00 0.00 O ATOM 0 H SER A 40 4.441 2.275 21.288 1.00 0.00 H new ATOM 0 HA SER A 40 5.714 1.339 23.551 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.309 -0.941 22.289 1.00 0.00 H new ATOM 0 HB3 SER A 40 3.931 0.037 22.756 1.00 0.00 H new ATOM 0 HG SER A 40 3.595 0.632 20.690 1.00 0.00 H new ATOM 635 N ASN A 41 7.515 0.892 20.815 1.00 0.00 N ATOM 636 CA ASN A 41 8.860 0.559 20.359 1.00 0.00 C ATOM 637 C ASN A 41 9.914 1.343 21.141 1.00 0.00 C ATOM 638 O ASN A 41 10.768 0.766 21.806 1.00 0.00 O ATOM 639 CB ASN A 41 8.998 0.882 18.877 1.00 0.00 C ATOM 640 CG ASN A 41 8.212 -0.117 18.023 1.00 0.00 C ATOM 641 OD1 ASN A 41 8.413 -1.329 18.106 1.00 0.00 O ATOM 642 ND2 ASN A 41 7.314 0.356 17.201 1.00 0.00 N ATOM 0 H ASN A 41 6.876 1.190 20.078 1.00 0.00 H new ATOM 0 HA ASN A 41 9.019 -0.506 20.525 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.637 1.893 18.686 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.050 0.860 18.593 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.770 -0.281 16.619 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.157 1.362 17.141 1.00 0.00 H new ATOM 649 N CYS A 42 9.862 2.657 21.052 1.00 0.00 N ATOM 650 CA CYS A 42 10.832 3.479 21.759 1.00 0.00 C ATOM 651 C CYS A 42 10.920 3.055 23.226 1.00 0.00 C ATOM 652 O CYS A 42 11.980 3.103 23.820 1.00 0.00 O ATOM 653 CB CYS A 42 10.433 4.940 21.680 1.00 0.00 C ATOM 654 SG CYS A 42 10.867 5.600 20.054 1.00 0.00 S ATOM 0 H CYS A 42 9.172 3.175 20.508 1.00 0.00 H new ATOM 0 HA CYS A 42 11.806 3.344 21.289 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.362 5.045 21.852 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.938 5.508 22.461 1.00 0.00 H new ATOM 659 N LYS A 43 9.800 2.667 23.809 1.00 0.00 N ATOM 660 CA LYS A 43 9.796 2.258 25.209 1.00 0.00 C ATOM 661 C LYS A 43 10.500 0.899 25.419 1.00 0.00 C ATOM 662 O LYS A 43 11.250 0.732 26.378 1.00 0.00 O ATOM 663 CB LYS A 43 8.363 2.195 25.715 1.00 0.00 C ATOM 664 CG LYS A 43 7.838 3.619 25.866 1.00 0.00 C ATOM 665 CD LYS A 43 6.437 3.600 26.461 1.00 0.00 C ATOM 666 CE LYS A 43 5.440 3.106 25.417 1.00 0.00 C ATOM 667 NZ LYS A 43 4.053 3.412 25.866 1.00 0.00 N ATOM 0 H LYS A 43 8.892 2.625 23.346 1.00 0.00 H new ATOM 0 HA LYS A 43 10.356 3.000 25.778 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.740 1.634 25.018 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.322 1.673 26.671 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.506 4.195 26.507 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.822 4.114 24.895 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.412 2.951 27.337 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.161 4.599 26.797 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.636 3.584 24.457 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.556 2.033 25.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.375 3.075 25.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.868 2.936 26.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.946 4.439 25.987 1.00 0.00 H new ATOM 681 N ARG A 44 10.249 -0.071 24.543 1.00 0.00 N ATOM 682 CA ARG A 44 10.876 -1.399 24.698 1.00 0.00 C ATOM 683 C ARG A 44 12.385 -1.341 24.453 1.00 0.00 C ATOM 684 O ARG A 44 13.170 -1.930 25.195 1.00 0.00 O ATOM 685 CB ARG A 44 10.294 -2.452 23.731 1.00 0.00 C ATOM 686 CG ARG A 44 9.471 -1.816 22.635 1.00 0.00 C ATOM 687 CD ARG A 44 9.044 -2.879 21.626 1.00 0.00 C ATOM 688 NE ARG A 44 7.625 -3.161 21.774 1.00 0.00 N ATOM 689 CZ ARG A 44 6.942 -3.789 20.819 1.00 0.00 C ATOM 690 NH1 ARG A 44 7.537 -4.161 19.711 1.00 0.00 N ATOM 691 NH2 ARG A 44 5.668 -4.034 20.984 1.00 0.00 N ATOM 0 H ARG A 44 9.633 0.023 23.735 1.00 0.00 H new ATOM 0 HA ARG A 44 10.663 -1.693 25.726 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.107 -3.026 23.288 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.675 -3.154 24.289 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.592 -1.333 23.062 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.051 -1.040 22.136 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.251 -2.535 20.613 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.622 -3.790 21.778 1.00 0.00 H new ATOM 0 HE ARG A 44 7.144 -2.872 22.626 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.530 -3.970 19.576 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.007 -4.642 18.984 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.200 -3.744 21.843 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.142 -4.515 20.254 1.00 0.00 H new ATOM 705 N TRP A 45 12.776 -0.674 23.388 1.00 0.00 N ATOM 706 CA TRP A 45 14.178 -0.593 23.023 1.00 0.00 C ATOM 707 C TRP A 45 14.827 0.671 23.575 1.00 0.00 C ATOM 708 O TRP A 45 16.047 0.818 23.527 1.00 0.00 O ATOM 709 CB TRP A 45 14.275 -0.613 21.507 1.00 0.00 C ATOM 710 CG TRP A 45 13.477 -1.723 20.905 1.00 0.00 C ATOM 711 CD1 TRP A 45 12.131 -1.773 20.904 1.00 0.00 C ATOM 712 CD2 TRP A 45 13.931 -2.934 20.229 1.00 0.00 C ATOM 713 NE1 TRP A 45 11.723 -2.931 20.299 1.00 0.00 N ATOM 714 CE2 TRP A 45 12.785 -3.676 19.858 1.00 0.00 C ATOM 715 CE3 TRP A 45 15.189 -3.469 19.903 1.00 0.00 C ATOM 716 CZ2 TRP A 45 12.869 -4.891 19.197 1.00 0.00 C ATOM 717 CZ3 TRP A 45 15.285 -4.701 19.229 1.00 0.00 C ATOM 718 CH2 TRP A 45 14.125 -5.411 18.877 1.00 0.00 C ATOM 0 H TRP A 45 12.144 -0.179 22.758 1.00 0.00 H new ATOM 0 HA TRP A 45 14.710 -1.442 23.452 1.00 0.00 H new ATOM 0 HB2 TRP A 45 13.926 0.340 21.110 1.00 0.00 H new ATOM 0 HB3 TRP A 45 15.319 -0.718 21.213 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.477 -1.019 21.316 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.747 -3.206 20.190 1.00 0.00 H new ATOM 0 HE3 TRP A 45 16.087 -2.932 20.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 11.972 -5.431 18.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 16.256 -5.103 18.981 1.00 0.00 H new ATOM 0 HH2 TRP A 45 14.204 -6.356 18.360 1.00 0.00 H new ATOM 729 N ASN A 46 14.016 1.584 24.090 1.00 0.00 N ATOM 730 CA ASN A 46 14.542 2.822 24.632 1.00 0.00 C ATOM 731 C ASN A 46 15.306 3.532 23.522 1.00 0.00 C ATOM 732 O ASN A 46 16.524 3.691 23.570 1.00 0.00 O ATOM 733 CB ASN A 46 15.432 2.508 25.827 1.00 0.00 C ATOM 734 CG ASN A 46 14.568 1.914 26.939 1.00 0.00 C ATOM 735 OD1 ASN A 46 14.278 2.565 27.941 1.00 0.00 O ATOM 736 ND2 ASN A 46 14.130 0.696 26.788 1.00 0.00 N ATOM 0 H ASN A 46 13.002 1.490 24.143 1.00 0.00 H new ATOM 0 HA ASN A 46 13.744 3.477 24.982 1.00 0.00 H new ATOM 0 HB2 ASN A 46 16.215 1.806 25.541 1.00 0.00 H new ATOM 0 HB3 ASN A 46 15.928 3.413 26.177 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.540 0.274 27.505 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.377 0.165 25.953 1.00 0.00 H new ATOM 743 N LYS A 47 14.556 3.916 22.499 1.00 0.00 N ATOM 744 CA LYS A 47 15.114 4.564 21.332 1.00 0.00 C ATOM 745 C LYS A 47 14.945 6.091 21.431 1.00 0.00 C ATOM 746 O LYS A 47 15.462 6.718 22.354 1.00 0.00 O ATOM 747 CB LYS A 47 14.393 4.007 20.103 1.00 0.00 C ATOM 748 CG LYS A 47 14.279 2.489 20.235 1.00 0.00 C ATOM 749 CD LYS A 47 13.353 1.932 19.155 1.00 0.00 C ATOM 750 CE LYS A 47 13.978 2.141 17.780 1.00 0.00 C ATOM 751 NZ LYS A 47 13.116 1.505 16.740 1.00 0.00 N ATOM 0 H LYS A 47 13.545 3.785 22.459 1.00 0.00 H new ATOM 0 HA LYS A 47 16.183 4.365 21.257 1.00 0.00 H new ATOM 0 HB2 LYS A 47 13.402 4.452 20.015 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.941 4.266 19.197 1.00 0.00 H new ATOM 0 HG2 LYS A 47 15.266 2.034 20.148 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.895 2.231 21.222 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.177 0.870 19.327 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.384 2.428 19.203 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.086 3.206 17.576 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.978 1.708 17.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.345 1.904 15.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 13.286 0.479 16.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.116 1.688 16.959 1.00 0.00 H new ATOM 765 N ASP A 48 14.231 6.686 20.480 1.00 0.00 N ATOM 766 CA ASP A 48 14.023 8.121 20.484 1.00 0.00 C ATOM 767 C ASP A 48 12.746 8.467 19.724 1.00 0.00 C ATOM 768 O ASP A 48 12.753 8.601 18.501 1.00 0.00 O ATOM 769 CB ASP A 48 15.198 8.805 19.811 1.00 0.00 C ATOM 770 CG ASP A 48 15.027 10.322 19.903 1.00 0.00 C ATOM 771 OD1 ASP A 48 14.793 10.805 20.997 1.00 0.00 O ATOM 772 OD2 ASP A 48 15.131 10.973 18.877 1.00 0.00 O ATOM 0 H ASP A 48 13.791 6.195 19.702 1.00 0.00 H new ATOM 0 HA ASP A 48 13.934 8.462 21.516 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.130 8.504 20.289 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.262 8.498 18.767 1.00 0.00 H new ATOM 777 N CYS A 49 11.655 8.604 20.449 1.00 0.00 N ATOM 778 CA CYS A 49 10.387 8.930 19.823 1.00 0.00 C ATOM 779 C CYS A 49 10.389 10.378 19.343 1.00 0.00 C ATOM 780 O CYS A 49 10.372 11.308 20.146 1.00 0.00 O ATOM 781 CB CYS A 49 9.250 8.732 20.815 1.00 0.00 C ATOM 782 SG CYS A 49 7.846 8.013 19.941 1.00 0.00 S ATOM 0 H CYS A 49 11.618 8.496 21.463 1.00 0.00 H new ATOM 0 HA CYS A 49 10.245 8.269 18.968 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.566 8.077 21.627 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.969 9.685 21.264 1.00 0.00 H new ATOM 787 N THR A 50 10.406 10.565 18.033 1.00 0.00 N ATOM 788 CA THR A 50 10.397 11.905 17.478 1.00 0.00 C ATOM 789 C THR A 50 9.652 11.932 16.147 1.00 0.00 C ATOM 790 O THR A 50 9.601 10.937 15.424 1.00 0.00 O ATOM 791 CB THR A 50 11.824 12.399 17.272 1.00 0.00 C ATOM 792 OG1 THR A 50 11.804 13.612 16.532 1.00 0.00 O ATOM 793 CG2 THR A 50 12.628 11.351 16.514 1.00 0.00 C ATOM 0 H THR A 50 10.426 9.814 17.343 1.00 0.00 H new ATOM 0 HA THR A 50 9.885 12.561 18.182 1.00 0.00 H new ATOM 0 HB THR A 50 12.288 12.573 18.243 1.00 0.00 H new ATOM 0 HG1 THR A 50 12.571 14.165 16.789 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.647 11.709 16.369 1.00 0.00 H new ATOM 0 HG22 THR A 50 12.647 10.423 17.086 1.00 0.00 H new ATOM 0 HG23 THR A 50 12.166 11.170 15.544 1.00 0.00 H new ATOM 801 N PHE A 51 9.109 13.091 15.822 1.00 0.00 N ATOM 802 CA PHE A 51 8.405 13.281 14.580 1.00 0.00 C ATOM 803 C PHE A 51 9.241 14.187 13.696 1.00 0.00 C ATOM 804 O PHE A 51 8.738 15.081 13.023 1.00 0.00 O ATOM 805 CB PHE A 51 7.041 13.893 14.852 1.00 0.00 C ATOM 806 CG PHE A 51 6.043 12.785 15.096 1.00 0.00 C ATOM 807 CD1 PHE A 51 6.460 11.448 15.086 1.00 0.00 C ATOM 808 CD2 PHE A 51 4.696 13.092 15.322 1.00 0.00 C ATOM 809 CE1 PHE A 51 5.541 10.428 15.299 1.00 0.00 C ATOM 810 CE2 PHE A 51 3.773 12.065 15.534 1.00 0.00 C ATOM 811 CZ PHE A 51 4.197 10.730 15.523 1.00 0.00 C ATOM 0 H PHE A 51 9.147 13.921 16.414 1.00 0.00 H new ATOM 0 HA PHE A 51 8.249 12.327 14.076 1.00 0.00 H new ATOM 0 HB2 PHE A 51 7.091 14.552 15.719 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.727 14.503 14.005 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.499 11.209 14.912 1.00 0.00 H new ATOM 0 HD2 PHE A 51 4.371 14.122 15.332 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.868 9.399 15.291 1.00 0.00 H new ATOM 0 HE2 PHE A 51 2.733 12.300 15.706 1.00 0.00 H new ATOM 0 HZ PHE A 51 3.485 9.935 15.688 1.00 0.00 H new ATOM 821 N ASN A 52 10.529 13.920 13.700 1.00 0.00 N ATOM 822 CA ASN A 52 11.459 14.674 12.894 1.00 0.00 C ATOM 823 C ASN A 52 11.115 14.479 11.430 1.00 0.00 C ATOM 824 O ASN A 52 11.258 15.389 10.616 1.00 0.00 O ATOM 825 CB ASN A 52 12.857 14.160 13.139 1.00 0.00 C ATOM 826 CG ASN A 52 13.494 14.898 14.316 1.00 0.00 C ATOM 827 OD1 ASN A 52 12.893 15.787 14.916 1.00 0.00 O ATOM 828 ND2 ASN A 52 14.703 14.559 14.667 1.00 0.00 N ATOM 0 H ASN A 52 10.956 13.180 14.257 1.00 0.00 H new ATOM 0 HA ASN A 52 11.400 15.731 13.155 1.00 0.00 H new ATOM 0 HB2 ASN A 52 12.828 13.090 13.345 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.464 14.296 12.244 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.160 15.033 15.446 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.192 13.820 14.162 1.00 0.00 H new ATOM 835 N TRP A 53 10.642 13.287 11.104 1.00 0.00 N ATOM 836 CA TRP A 53 10.264 13.000 9.748 1.00 0.00 C ATOM 837 C TRP A 53 9.198 13.995 9.351 1.00 0.00 C ATOM 838 O TRP A 53 9.201 14.520 8.247 1.00 0.00 O ATOM 839 CB TRP A 53 9.751 11.568 9.627 1.00 0.00 C ATOM 840 CG TRP A 53 8.492 11.239 10.390 1.00 0.00 C ATOM 841 CD1 TRP A 53 8.373 11.075 11.727 1.00 0.00 C ATOM 842 CD2 TRP A 53 7.179 10.981 9.856 1.00 0.00 C ATOM 843 NE1 TRP A 53 7.069 10.733 12.028 1.00 0.00 N ATOM 844 CE2 TRP A 53 6.289 10.661 10.902 1.00 0.00 C ATOM 845 CE3 TRP A 53 6.705 11.005 8.558 1.00 0.00 C ATOM 846 CZ2 TRP A 53 4.952 10.365 10.642 1.00 0.00 C ATOM 847 CZ3 TRP A 53 5.372 10.718 8.292 1.00 0.00 C ATOM 848 CH2 TRP A 53 4.496 10.396 9.327 1.00 0.00 C ATOM 0 H TRP A 53 10.515 12.516 11.759 1.00 0.00 H new ATOM 0 HA TRP A 53 11.123 13.089 9.083 1.00 0.00 H new ATOM 0 HB2 TRP A 53 9.576 11.356 8.572 1.00 0.00 H new ATOM 0 HB3 TRP A 53 10.539 10.893 9.962 1.00 0.00 H new ATOM 0 HD1 TRP A 53 9.171 11.193 12.445 1.00 0.00 H new ATOM 0 HE1 TRP A 53 6.728 10.556 12.973 1.00 0.00 H new ATOM 0 HE3 TRP A 53 7.374 11.248 7.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 4.279 10.115 11.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.011 10.745 7.274 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.463 10.170 9.109 1.00 0.00 H new ATOM 859 N LEU A 54 8.314 14.258 10.291 1.00 0.00 N ATOM 860 CA LEU A 54 7.235 15.208 10.094 1.00 0.00 C ATOM 861 C LEU A 54 7.765 16.633 9.982 1.00 0.00 C ATOM 862 O LEU A 54 7.157 17.492 9.341 1.00 0.00 O ATOM 863 CB LEU A 54 6.326 15.100 11.291 1.00 0.00 C ATOM 864 CG LEU A 54 5.837 13.677 11.341 1.00 0.00 C ATOM 865 CD1 LEU A 54 4.859 13.502 12.467 1.00 0.00 C ATOM 866 CD2 LEU A 54 5.146 13.354 10.033 1.00 0.00 C ATOM 0 H LEU A 54 8.322 13.821 11.212 1.00 0.00 H new ATOM 0 HA LEU A 54 6.707 14.983 9.167 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.860 15.357 12.206 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.489 15.793 11.204 1.00 0.00 H new ATOM 0 HG LEU A 54 6.685 13.011 11.500 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.513 12.469 12.492 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.345 13.745 13.412 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.008 14.166 12.316 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.787 12.325 10.056 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.303 14.030 9.890 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.850 13.474 9.210 1.00 0.00 H new ATOM 878 N SER A 55 8.879 16.882 10.627 1.00 0.00 N ATOM 879 CA SER A 55 9.471 18.205 10.618 1.00 0.00 C ATOM 880 C SER A 55 10.145 18.513 9.272 1.00 0.00 C ATOM 881 O SER A 55 10.003 19.610 8.742 1.00 0.00 O ATOM 882 CB SER A 55 10.499 18.288 11.738 1.00 0.00 C ATOM 883 OG SER A 55 9.893 17.897 12.962 1.00 0.00 O ATOM 0 H SER A 55 9.397 16.188 11.166 1.00 0.00 H new ATOM 0 HA SER A 55 8.681 18.941 10.768 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.348 17.641 11.516 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.885 19.304 11.818 1.00 0.00 H new ATOM 0 HG SER A 55 9.653 16.948 12.920 1.00 0.00 H new ATOM 889 N SER A 56 10.901 17.560 8.742 1.00 0.00 N ATOM 890 CA SER A 56 11.621 17.766 7.483 1.00 0.00 C ATOM 891 C SER A 56 10.761 17.500 6.234 1.00 0.00 C ATOM 892 O SER A 56 11.300 17.251 5.157 1.00 0.00 O ATOM 893 CB SER A 56 12.839 16.850 7.459 1.00 0.00 C ATOM 894 OG SER A 56 12.468 15.557 7.918 1.00 0.00 O ATOM 0 H SER A 56 11.034 16.639 9.159 1.00 0.00 H new ATOM 0 HA SER A 56 11.909 18.817 7.446 1.00 0.00 H new ATOM 0 HB2 SER A 56 13.240 16.787 6.448 1.00 0.00 H new ATOM 0 HB3 SER A 56 13.628 17.259 8.090 1.00 0.00 H new ATOM 0 HG SER A 56 13.250 14.967 7.901 1.00 0.00 H new ATOM 900 N GLN A 57 9.444 17.543 6.363 1.00 0.00 N ATOM 901 CA GLN A 57 8.581 17.293 5.209 1.00 0.00 C ATOM 902 C GLN A 57 8.430 18.542 4.333 1.00 0.00 C ATOM 903 O GLN A 57 9.146 18.706 3.347 1.00 0.00 O ATOM 904 CB GLN A 57 7.225 16.803 5.689 1.00 0.00 C ATOM 905 CG GLN A 57 7.474 15.798 6.788 1.00 0.00 C ATOM 906 CD GLN A 57 6.260 14.923 7.019 1.00 0.00 C ATOM 907 OE1 GLN A 57 5.119 15.382 7.038 1.00 0.00 O ATOM 908 NE2 GLN A 57 6.481 13.663 7.219 1.00 0.00 N ATOM 0 H GLN A 57 8.953 17.744 7.234 1.00 0.00 H new ATOM 0 HA GLN A 57 9.045 16.525 4.591 1.00 0.00 H new ATOM 0 HB2 GLN A 57 6.624 17.635 6.058 1.00 0.00 H new ATOM 0 HB3 GLN A 57 6.669 16.347 4.870 1.00 0.00 H new ATOM 0 HG2 GLN A 57 8.330 15.175 6.527 1.00 0.00 H new ATOM 0 HG3 GLN A 57 7.729 16.320 7.710 1.00 0.00 H new ATOM 0 HE21 GLN A 57 7.435 13.303 7.199 1.00 0.00 H new ATOM 0 HE22 GLN A 57 5.701 13.030 7.397 1.00 0.00 H new ATOM 917 N ARG A 58 7.492 19.414 4.685 1.00 0.00 N ATOM 918 CA ARG A 58 7.268 20.624 3.906 1.00 0.00 C ATOM 919 C ARG A 58 8.538 21.473 3.885 1.00 0.00 C ATOM 920 O ARG A 58 8.829 22.154 2.904 1.00 0.00 O ATOM 921 CB ARG A 58 6.119 21.425 4.511 1.00 0.00 C ATOM 922 CG ARG A 58 5.729 22.551 3.559 1.00 0.00 C ATOM 923 CD ARG A 58 4.459 23.231 4.060 1.00 0.00 C ATOM 924 NE ARG A 58 4.030 24.241 3.103 1.00 0.00 N ATOM 925 CZ ARG A 58 2.912 24.938 3.284 1.00 0.00 C ATOM 926 NH1 ARG A 58 2.163 24.728 4.340 1.00 0.00 N ATOM 927 NH2 ARG A 58 2.557 25.839 2.405 1.00 0.00 N ATOM 0 H ARG A 58 6.881 19.307 5.495 1.00 0.00 H new ATOM 0 HA ARG A 58 7.010 20.346 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 58 5.263 20.774 4.692 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.416 21.836 5.476 1.00 0.00 H new ATOM 0 HG2 ARG A 58 6.539 23.278 3.489 1.00 0.00 H new ATOM 0 HG3 ARG A 58 5.569 22.154 2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 58 3.671 22.491 4.200 1.00 0.00 H new ATOM 0 HD3 ARG A 58 4.641 23.691 5.031 1.00 0.00 H new ATOM 0 HE ARG A 58 4.600 24.418 2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.437 24.027 5.028 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.307 25.266 4.473 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.137 26.006 1.583 1.00 0.00 H new ATOM 0 HH22 ARG A 58 1.700 26.375 2.542 1.00 0.00 H new ATOM 941 N SER A 59 9.295 21.414 4.967 1.00 0.00 N ATOM 942 CA SER A 59 10.532 22.163 5.056 1.00 0.00 C ATOM 943 C SER A 59 11.557 21.315 5.793 1.00 0.00 C ATOM 944 O SER A 59 11.218 20.624 6.745 1.00 0.00 O ATOM 945 CB SER A 59 10.299 23.464 5.814 1.00 0.00 C ATOM 946 OG SER A 59 11.535 24.146 5.972 1.00 0.00 O ATOM 0 H SER A 59 9.074 20.857 5.792 1.00 0.00 H new ATOM 0 HA SER A 59 10.893 22.403 4.056 1.00 0.00 H new ATOM 0 HB2 SER A 59 9.591 24.092 5.272 1.00 0.00 H new ATOM 0 HB3 SER A 59 9.859 23.256 6.789 1.00 0.00 H new ATOM 0 HG SER A 59 11.386 24.984 6.458 1.00 0.00 H new ATOM 952 N LYS A 60 12.800 21.359 5.352 1.00 0.00 N ATOM 953 CA LYS A 60 13.838 20.574 5.997 1.00 0.00 C ATOM 954 C LYS A 60 14.145 21.150 7.380 1.00 0.00 C ATOM 955 O LYS A 60 15.146 21.840 7.564 1.00 0.00 O ATOM 956 CB LYS A 60 15.101 20.582 5.145 1.00 0.00 C ATOM 957 CG LYS A 60 14.814 19.903 3.810 1.00 0.00 C ATOM 958 CD LYS A 60 16.102 19.815 2.997 1.00 0.00 C ATOM 959 CE LYS A 60 15.814 19.132 1.664 1.00 0.00 C ATOM 960 NZ LYS A 60 17.078 19.013 0.882 1.00 0.00 N ATOM 0 H LYS A 60 13.114 21.921 4.561 1.00 0.00 H new ATOM 0 HA LYS A 60 13.487 19.548 6.107 1.00 0.00 H new ATOM 0 HB2 LYS A 60 15.436 21.606 4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 60 15.907 20.063 5.664 1.00 0.00 H new ATOM 0 HG2 LYS A 60 14.408 18.905 3.977 1.00 0.00 H new ATOM 0 HG3 LYS A 60 14.061 20.465 3.258 1.00 0.00 H new ATOM 0 HD2 LYS A 60 16.507 20.813 2.827 1.00 0.00 H new ATOM 0 HD3 LYS A 60 16.856 19.255 3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 60 15.385 18.144 1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 60 15.078 19.706 1.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 16.881 18.547 -0.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 17.469 19.961 0.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 17.766 18.448 1.419 1.00 0.00 H new ATOM 974 N ASN A 61 13.279 20.866 8.346 1.00 0.00 N ATOM 975 CA ASN A 61 13.484 21.370 9.696 1.00 0.00 C ATOM 976 C ASN A 61 14.855 20.932 10.211 1.00 0.00 C ATOM 977 O ASN A 61 15.585 21.717 10.813 1.00 0.00 O ATOM 978 CB ASN A 61 12.396 20.843 10.625 1.00 0.00 C ATOM 979 CG ASN A 61 11.085 21.627 10.445 1.00 0.00 C ATOM 980 OD1 ASN A 61 10.138 21.447 11.208 1.00 0.00 O ATOM 981 ND2 ASN A 61 10.981 22.487 9.463 1.00 0.00 N ATOM 0 H ASN A 61 12.441 20.298 8.222 1.00 0.00 H new ATOM 0 HA ASN A 61 13.437 22.459 9.675 1.00 0.00 H new ATOM 0 HB2 ASN A 61 12.222 19.786 10.423 1.00 0.00 H new ATOM 0 HB3 ASN A 61 12.729 20.919 11.660 1.00 0.00 H new ATOM 0 HD21 ASN A 61 10.114 23.008 9.331 1.00 0.00 H new ATOM 0 HD22 ASN A 61 11.767 22.636 8.830 1.00 0.00 H new ATOM 988 N SER A 62 15.203 19.678 9.966 1.00 0.00 N ATOM 989 CA SER A 62 16.489 19.163 10.405 1.00 0.00 C ATOM 990 C SER A 62 17.588 19.633 9.452 1.00 0.00 C ATOM 991 O SER A 62 17.361 19.792 8.254 1.00 0.00 O ATOM 992 CB SER A 62 16.455 17.638 10.432 1.00 0.00 C ATOM 993 OG SER A 62 17.712 17.142 10.871 1.00 0.00 O ATOM 0 H SER A 62 14.619 19.005 9.470 1.00 0.00 H new ATOM 0 HA SER A 62 16.697 19.536 11.408 1.00 0.00 H new ATOM 0 HB2 SER A 62 15.664 17.293 11.098 1.00 0.00 H new ATOM 0 HB3 SER A 62 16.227 17.251 9.439 1.00 0.00 H new ATOM 0 HG SER A 62 17.689 16.162 10.890 1.00 0.00 H new ATOM 999 N SER A 63 18.778 19.844 9.991 1.00 0.00 N ATOM 1000 CA SER A 63 19.899 20.283 9.178 1.00 0.00 C ATOM 1001 C SER A 63 20.577 19.065 8.546 1.00 0.00 C ATOM 1002 O SER A 63 20.126 17.963 8.809 1.00 0.00 O ATOM 1003 CB SER A 63 20.898 21.039 10.048 1.00 0.00 C ATOM 1004 OG SER A 63 21.884 21.647 9.224 1.00 0.00 O ATOM 1005 OXT SER A 63 21.532 19.256 7.812 1.00 0.00 O ATOM 0 H SER A 63 18.991 19.719 10.981 1.00 0.00 H new ATOM 0 HA SER A 63 19.540 20.945 8.390 1.00 0.00 H new ATOM 0 HB2 SER A 63 20.382 21.798 10.636 1.00 0.00 H new ATOM 0 HB3 SER A 63 21.370 20.356 10.754 1.00 0.00 H new ATOM 0 HG SER A 63 22.087 21.058 8.467 1.00 0.00 H new TER 1011 SER A 63 HETATM 1012 ZN ZN A 64 7.562 4.168 16.919 1.00 0.00 ZN HETATM 1013 ZN ZN A 65 8.780 6.038 19.087 1.00 0.00 ZN