USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 313 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 52:sc= 0.478 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -1.25! C(o=-1.3!,f=-1.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0611 USER MOD Single : A 16 SER OG : rot -11:sc= 0.63! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.691) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 30 MET CE :methyl 138:sc= -0.552 (180deg=-1.58) USER MOD Single : A 32 GLN : amide:sc= -0.192 K(o=-0.19,f=-0.83) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -161:sc= -0.0262 (180deg=-0.258) USER MOD Single : A 41 SER OG : rot 180:sc=-0.00625 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.431 -36.245 -12.787 1.00 0.00 N ATOM 2 CA GLY A 1 -18.133 -35.940 -11.400 1.00 0.00 C ATOM 3 C GLY A 1 -18.011 -34.451 -11.147 1.00 0.00 C ATOM 4 O GLY A 1 -17.029 -33.992 -10.563 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.504 -37.275 -12.908 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.332 -35.800 -13.054 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.670 -35.879 -13.394 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.918 -36.350 -10.764 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.203 -36.431 -11.115 1.00 0.00 H new ATOM 8 N SER A 2 -19.010 -33.693 -11.588 1.00 0.00 N ATOM 9 CA SER A 2 -19.007 -32.245 -11.411 1.00 0.00 C ATOM 10 C SER A 2 -18.780 -31.877 -9.948 1.00 0.00 C ATOM 11 O SER A 2 -19.329 -32.509 -9.045 1.00 0.00 O ATOM 12 CB SER A 2 -20.328 -31.648 -11.900 1.00 0.00 C ATOM 13 OG SER A 2 -21.432 -32.245 -11.241 1.00 0.00 O ATOM 0 H SER A 2 -19.832 -34.057 -12.070 1.00 0.00 H new ATOM 0 HA SER A 2 -18.189 -31.833 -12.002 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.333 -30.573 -11.723 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.420 -31.794 -12.976 1.00 0.00 H new ATOM 0 HG SER A 2 -22.264 -31.845 -11.570 1.00 0.00 H new ATOM 19 N SER A 3 -17.967 -30.851 -9.722 1.00 0.00 N ATOM 20 CA SER A 3 -17.663 -30.400 -8.369 1.00 0.00 C ATOM 21 C SER A 3 -17.227 -28.937 -8.369 1.00 0.00 C ATOM 22 O SER A 3 -16.448 -28.510 -9.220 1.00 0.00 O ATOM 23 CB SER A 3 -16.567 -31.270 -7.752 1.00 0.00 C ATOM 24 OG SER A 3 -15.298 -30.957 -8.300 1.00 0.00 O ATOM 0 H SER A 3 -17.507 -30.316 -10.458 1.00 0.00 H new ATOM 0 HA SER A 3 -18.569 -30.492 -7.770 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.547 -31.123 -6.672 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.792 -32.322 -7.926 1.00 0.00 H new ATOM 0 HG SER A 3 -14.614 -31.526 -7.888 1.00 0.00 H new ATOM 30 N GLY A 4 -17.737 -28.174 -7.407 1.00 0.00 N ATOM 31 CA GLY A 4 -17.390 -26.769 -7.313 1.00 0.00 C ATOM 32 C GLY A 4 -16.880 -26.388 -5.937 1.00 0.00 C ATOM 33 O GLY A 4 -16.262 -27.201 -5.250 1.00 0.00 O ATOM 0 H GLY A 4 -18.384 -28.504 -6.691 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.628 -26.536 -8.057 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.265 -26.165 -7.553 1.00 0.00 H new ATOM 37 N SER A 5 -17.139 -25.148 -5.534 1.00 0.00 N ATOM 38 CA SER A 5 -16.697 -24.659 -4.233 1.00 0.00 C ATOM 39 C SER A 5 -17.298 -23.289 -3.934 1.00 0.00 C ATOM 40 O SER A 5 -17.717 -22.571 -4.842 1.00 0.00 O ATOM 41 CB SER A 5 -15.170 -24.579 -4.187 1.00 0.00 C ATOM 42 OG SER A 5 -14.697 -24.620 -2.851 1.00 0.00 O ATOM 0 H SER A 5 -17.653 -24.464 -6.090 1.00 0.00 H new ATOM 0 HA SER A 5 -17.041 -25.361 -3.473 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.742 -25.406 -4.753 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.836 -23.659 -4.666 1.00 0.00 H new ATOM 0 HG SER A 5 -13.718 -24.569 -2.849 1.00 0.00 H new ATOM 48 N SER A 6 -17.338 -22.934 -2.654 1.00 0.00 N ATOM 49 CA SER A 6 -17.892 -21.652 -2.233 1.00 0.00 C ATOM 50 C SER A 6 -16.866 -20.853 -1.435 1.00 0.00 C ATOM 51 O SER A 6 -16.852 -20.892 -0.206 1.00 0.00 O ATOM 52 CB SER A 6 -19.152 -21.868 -1.394 1.00 0.00 C ATOM 53 OG SER A 6 -18.895 -22.733 -0.301 1.00 0.00 O ATOM 0 H SER A 6 -16.994 -23.516 -1.890 1.00 0.00 H new ATOM 0 HA SER A 6 -18.153 -21.085 -3.127 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.516 -20.909 -1.025 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.940 -22.289 -2.018 1.00 0.00 H new ATOM 0 HG SER A 6 -18.112 -22.412 0.193 1.00 0.00 H new ATOM 59 N GLY A 7 -16.008 -20.127 -2.146 1.00 0.00 N ATOM 60 CA GLY A 7 -14.990 -19.328 -1.488 1.00 0.00 C ATOM 61 C GLY A 7 -15.410 -17.882 -1.314 1.00 0.00 C ATOM 62 O GLY A 7 -16.586 -17.547 -1.458 1.00 0.00 O ATOM 0 H GLY A 7 -16.000 -20.078 -3.165 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.769 -19.759 -0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.069 -19.368 -2.070 1.00 0.00 H new ATOM 66 N THR A 8 -14.446 -17.021 -1.002 1.00 0.00 N ATOM 67 CA THR A 8 -14.722 -15.604 -0.805 1.00 0.00 C ATOM 68 C THR A 8 -13.672 -14.739 -1.492 1.00 0.00 C ATOM 69 O THR A 8 -12.476 -15.017 -1.413 1.00 0.00 O ATOM 70 CB THR A 8 -14.769 -15.243 0.692 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.780 -16.015 1.350 1.00 0.00 O ATOM 72 CG2 THR A 8 -15.052 -13.761 0.883 1.00 0.00 C ATOM 0 H THR A 8 -13.467 -17.281 -0.880 1.00 0.00 H new ATOM 0 HA THR A 8 -15.698 -15.408 -1.249 1.00 0.00 H new ATOM 0 HB THR A 8 -13.796 -15.470 1.129 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.803 -15.781 2.301 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.080 -13.530 1.948 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.266 -13.176 0.406 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.013 -13.513 0.432 1.00 0.00 H new ATOM 80 N GLY A 9 -14.127 -13.686 -2.165 1.00 0.00 N ATOM 81 CA GLY A 9 -13.212 -12.796 -2.856 1.00 0.00 C ATOM 82 C GLY A 9 -11.987 -12.466 -2.027 1.00 0.00 C ATOM 83 O GLY A 9 -10.891 -12.949 -2.309 1.00 0.00 O ATOM 0 H GLY A 9 -15.112 -13.434 -2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.899 -13.257 -3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.732 -11.873 -3.113 1.00 0.00 H new ATOM 87 N GLU A 10 -12.173 -11.640 -1.002 1.00 0.00 N ATOM 88 CA GLU A 10 -11.072 -11.245 -0.131 1.00 0.00 C ATOM 89 C GLU A 10 -9.931 -10.633 -0.940 1.00 0.00 C ATOM 90 O GLU A 10 -8.760 -10.925 -0.699 1.00 0.00 O ATOM 91 CB GLU A 10 -10.561 -12.450 0.661 1.00 0.00 C ATOM 92 CG GLU A 10 -11.597 -13.044 1.601 1.00 0.00 C ATOM 93 CD GLU A 10 -11.010 -14.089 2.530 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.881 -13.879 3.020 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.680 -15.116 2.766 1.00 0.00 O ATOM 0 H GLU A 10 -13.074 -11.232 -0.755 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.445 -10.494 0.565 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.232 -13.220 -0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.687 -12.150 1.240 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.044 -12.246 2.194 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.399 -13.493 1.015 1.00 0.00 H new ATOM 102 N ARG A 11 -10.283 -9.784 -1.899 1.00 0.00 N ATOM 103 CA ARG A 11 -9.290 -9.132 -2.745 1.00 0.00 C ATOM 104 C ARG A 11 -8.403 -8.202 -1.923 1.00 0.00 C ATOM 105 O ARG A 11 -8.593 -6.985 -1.923 1.00 0.00 O ATOM 106 CB ARG A 11 -9.978 -8.344 -3.861 1.00 0.00 C ATOM 107 CG ARG A 11 -9.123 -8.180 -5.107 1.00 0.00 C ATOM 108 CD ARG A 11 -8.970 -9.495 -5.855 1.00 0.00 C ATOM 109 NE ARG A 11 -7.835 -10.274 -5.367 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.568 -9.951 -5.601 1.00 0.00 C ATOM 111 NH1 ARG A 11 -6.276 -8.871 -6.312 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.590 -10.710 -5.124 1.00 0.00 N ATOM 0 H ARG A 11 -11.248 -9.531 -2.110 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.663 -9.905 -3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.906 -8.848 -4.131 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.249 -7.358 -3.484 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.575 -7.437 -5.764 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.139 -7.803 -4.827 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.883 -10.080 -5.749 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.841 -9.294 -6.919 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.026 -11.111 -4.817 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.025 -8.285 -6.681 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.302 -8.626 -6.490 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.811 -11.542 -4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.617 -10.461 -5.304 1.00 0.00 H new ATOM 126 N HIS A 12 -7.433 -8.782 -1.223 1.00 0.00 N ATOM 127 CA HIS A 12 -6.516 -8.005 -0.397 1.00 0.00 C ATOM 128 C HIS A 12 -5.258 -7.639 -1.178 1.00 0.00 C ATOM 129 O HIS A 12 -4.460 -8.508 -1.531 1.00 0.00 O ATOM 130 CB HIS A 12 -6.140 -8.790 0.860 1.00 0.00 C ATOM 131 CG HIS A 12 -5.180 -9.910 0.602 1.00 0.00 C ATOM 132 ND1 HIS A 12 -5.574 -11.147 0.139 1.00 0.00 N ATOM 133 CD2 HIS A 12 -3.835 -9.974 0.744 1.00 0.00 C ATOM 134 CE1 HIS A 12 -4.514 -11.924 0.008 1.00 0.00 C ATOM 135 NE2 HIS A 12 -3.446 -11.236 0.369 1.00 0.00 N ATOM 0 H HIS A 12 -7.262 -9.787 -1.211 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.021 -7.084 -0.104 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.701 -8.107 1.587 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -7.046 -9.196 1.310 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -6.534 -11.420 -0.070 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.189 -9.180 1.088 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.520 -12.948 -0.336 1.00 0.00 H new ATOM 143 N TYR A 13 -5.088 -6.350 -1.446 1.00 0.00 N ATOM 144 CA TYR A 13 -3.928 -5.869 -2.189 1.00 0.00 C ATOM 145 C TYR A 13 -2.771 -5.553 -1.247 1.00 0.00 C ATOM 146 O TYR A 13 -2.909 -4.749 -0.325 1.00 0.00 O ATOM 147 CB TYR A 13 -4.295 -4.626 -3.000 1.00 0.00 C ATOM 148 CG TYR A 13 -5.384 -4.868 -4.020 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.683 -5.162 -3.623 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.115 -4.801 -5.382 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.681 -5.385 -4.552 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.107 -5.021 -6.318 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.388 -5.313 -5.898 1.00 0.00 C ATOM 154 OH TYR A 13 -8.380 -5.532 -6.826 1.00 0.00 O ATOM 0 H TYR A 13 -5.738 -5.618 -1.160 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.612 -6.658 -2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.616 -3.839 -2.318 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.405 -4.260 -3.511 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.916 -5.217 -2.570 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.113 -4.573 -5.714 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.685 -5.614 -4.226 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.881 -4.965 -7.373 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.009 -5.443 -7.729 1.00 0.00 H new ATOM 164 N GLU A 14 -1.630 -6.191 -1.486 1.00 0.00 N ATOM 165 CA GLU A 14 -0.448 -5.978 -0.659 1.00 0.00 C ATOM 166 C GLU A 14 0.460 -4.914 -1.271 1.00 0.00 C ATOM 167 O GLU A 14 0.384 -4.630 -2.467 1.00 0.00 O ATOM 168 CB GLU A 14 0.326 -7.287 -0.489 1.00 0.00 C ATOM 169 CG GLU A 14 1.099 -7.371 0.816 1.00 0.00 C ATOM 170 CD GLU A 14 1.290 -8.799 1.290 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.407 -9.699 0.432 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.323 -9.016 2.519 1.00 0.00 O ATOM 0 H GLU A 14 -1.499 -6.859 -2.245 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.779 -5.630 0.319 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.373 -8.122 -0.542 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.021 -7.399 -1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.074 -6.901 0.687 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.571 -6.805 1.584 1.00 0.00 H new ATOM 179 N CYS A 15 1.318 -4.330 -0.443 1.00 0.00 N ATOM 180 CA CYS A 15 2.240 -3.297 -0.900 1.00 0.00 C ATOM 181 C CYS A 15 3.571 -3.907 -1.328 1.00 0.00 C ATOM 182 O CYS A 15 4.288 -4.493 -0.517 1.00 0.00 O ATOM 183 CB CYS A 15 2.472 -2.265 0.206 1.00 0.00 C ATOM 184 SG CYS A 15 3.529 -0.867 -0.291 1.00 0.00 S ATOM 0 H CYS A 15 1.395 -4.554 0.549 1.00 0.00 H new ATOM 0 HA CYS A 15 1.793 -2.802 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.508 -1.878 0.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.925 -2.763 1.063 1.00 0.00 H new ATOM 189 N SER A 16 3.896 -3.766 -2.610 1.00 0.00 N ATOM 190 CA SER A 16 5.139 -4.306 -3.148 1.00 0.00 C ATOM 191 C SER A 16 6.347 -3.608 -2.530 1.00 0.00 C ATOM 192 O SER A 16 7.488 -4.013 -2.747 1.00 0.00 O ATOM 193 CB SER A 16 5.170 -4.152 -4.669 1.00 0.00 C ATOM 194 OG SER A 16 6.453 -4.459 -5.187 1.00 0.00 O ATOM 0 H SER A 16 3.315 -3.282 -3.295 1.00 0.00 H new ATOM 0 HA SER A 16 5.185 -5.365 -2.896 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.426 -4.809 -5.119 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.900 -3.131 -4.940 1.00 0.00 H new ATOM 0 HG SER A 16 7.094 -4.536 -4.449 1.00 0.00 H new ATOM 200 N GLU A 17 6.085 -2.556 -1.759 1.00 0.00 N ATOM 201 CA GLU A 17 7.151 -1.801 -1.111 1.00 0.00 C ATOM 202 C GLU A 17 7.515 -2.421 0.235 1.00 0.00 C ATOM 203 O GLU A 17 8.672 -2.764 0.481 1.00 0.00 O ATOM 204 CB GLU A 17 6.727 -0.344 -0.916 1.00 0.00 C ATOM 205 CG GLU A 17 7.890 0.634 -0.928 1.00 0.00 C ATOM 206 CD GLU A 17 8.846 0.390 -2.079 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.387 0.382 -3.240 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.054 0.206 -1.819 1.00 0.00 O ATOM 0 H GLU A 17 5.145 -2.208 -1.569 1.00 0.00 H new ATOM 0 HA GLU A 17 8.029 -1.833 -1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.025 -0.070 -1.703 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.196 -0.252 0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.504 1.651 -0.991 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.434 0.557 0.014 1.00 0.00 H new ATOM 215 N CYS A 18 6.519 -2.561 1.104 1.00 0.00 N ATOM 216 CA CYS A 18 6.732 -3.137 2.426 1.00 0.00 C ATOM 217 C CYS A 18 6.078 -4.512 2.532 1.00 0.00 C ATOM 218 O CYS A 18 6.681 -5.462 3.029 1.00 0.00 O ATOM 219 CB CYS A 18 6.173 -2.210 3.506 1.00 0.00 C ATOM 220 SG CYS A 18 4.398 -1.843 3.326 1.00 0.00 S ATOM 0 H CYS A 18 5.556 -2.283 0.916 1.00 0.00 H new ATOM 0 HA CYS A 18 7.806 -3.252 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.342 -2.664 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.730 -1.273 3.490 1.00 0.00 H new ATOM 225 N GLY A 19 4.839 -4.609 2.060 1.00 0.00 N ATOM 226 CA GLY A 19 4.123 -5.871 2.110 1.00 0.00 C ATOM 227 C GLY A 19 2.849 -5.782 2.926 1.00 0.00 C ATOM 228 O GLY A 19 2.324 -6.796 3.386 1.00 0.00 O ATOM 0 H GLY A 19 4.318 -3.837 1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.880 -6.188 1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.771 -6.637 2.536 1.00 0.00 H new ATOM 232 N LYS A 20 2.349 -4.564 3.109 1.00 0.00 N ATOM 233 CA LYS A 20 1.128 -4.345 3.875 1.00 0.00 C ATOM 234 C LYS A 20 -0.104 -4.713 3.054 1.00 0.00 C ATOM 235 O LYS A 20 -0.280 -4.233 1.935 1.00 0.00 O ATOM 236 CB LYS A 20 1.038 -2.884 4.323 1.00 0.00 C ATOM 237 CG LYS A 20 -0.078 -2.621 5.320 1.00 0.00 C ATOM 238 CD LYS A 20 0.206 -1.389 6.162 1.00 0.00 C ATOM 239 CE LYS A 20 -0.504 -1.457 7.506 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.872 -0.873 7.440 1.00 0.00 N ATOM 0 H LYS A 20 2.771 -3.713 2.737 1.00 0.00 H new ATOM 0 HA LYS A 20 1.161 -4.988 4.755 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.988 -2.590 4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.888 -2.253 3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.020 -2.489 4.787 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.198 -3.488 5.970 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.280 -1.295 6.321 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.116 -0.497 5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.568 -2.495 7.831 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.083 -0.924 8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.323 -0.938 8.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.810 0.125 7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.440 -1.397 6.744 1.00 0.00 H new ATOM 254 N ALA A 21 -0.953 -5.565 3.618 1.00 0.00 N ATOM 255 CA ALA A 21 -2.169 -5.994 2.939 1.00 0.00 C ATOM 256 C ALA A 21 -3.335 -5.066 3.264 1.00 0.00 C ATOM 257 O ALA A 21 -3.576 -4.738 4.426 1.00 0.00 O ATOM 258 CB ALA A 21 -2.510 -7.426 3.321 1.00 0.00 C ATOM 0 H ALA A 21 -0.821 -5.972 4.544 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.991 -5.949 1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.421 -7.733 2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.691 -8.084 3.033 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.664 -7.488 4.398 1.00 0.00 H new ATOM 264 N PHE A 22 -4.056 -4.645 2.230 1.00 0.00 N ATOM 265 CA PHE A 22 -5.196 -3.753 2.406 1.00 0.00 C ATOM 266 C PHE A 22 -6.477 -4.399 1.887 1.00 0.00 C ATOM 267 O PHE A 22 -6.439 -5.443 1.236 1.00 0.00 O ATOM 268 CB PHE A 22 -4.950 -2.428 1.681 1.00 0.00 C ATOM 269 CG PHE A 22 -3.789 -1.651 2.231 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.506 -1.864 1.750 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.979 -0.707 3.227 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.436 -1.151 2.255 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.911 0.010 3.735 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.638 -0.212 3.247 1.00 0.00 C ATOM 0 H PHE A 22 -3.871 -4.907 1.262 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.313 -3.560 3.472 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.775 -2.628 0.624 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.850 -1.816 1.745 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.342 -2.595 0.972 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.973 -0.529 3.611 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.441 -1.328 1.874 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.072 0.742 4.512 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.802 0.348 3.641 1.00 0.00 H new ATOM 284 N ALA A 23 -7.611 -3.771 2.181 1.00 0.00 N ATOM 285 CA ALA A 23 -8.904 -4.283 1.744 1.00 0.00 C ATOM 286 C ALA A 23 -9.258 -3.766 0.353 1.00 0.00 C ATOM 287 O ALA A 23 -9.684 -4.529 -0.513 1.00 0.00 O ATOM 288 CB ALA A 23 -9.987 -3.903 2.742 1.00 0.00 C ATOM 0 H ALA A 23 -7.660 -2.907 2.720 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.838 -5.370 1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.947 -4.292 2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.748 -4.327 3.717 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.043 -2.817 2.822 1.00 0.00 H new ATOM 294 N ARG A 24 -9.078 -2.465 0.148 1.00 0.00 N ATOM 295 CA ARG A 24 -9.380 -1.846 -1.137 1.00 0.00 C ATOM 296 C ARG A 24 -8.107 -1.630 -1.949 1.00 0.00 C ATOM 297 O ARG A 24 -6.999 -1.839 -1.455 1.00 0.00 O ATOM 298 CB ARG A 24 -10.097 -0.511 -0.928 1.00 0.00 C ATOM 299 CG ARG A 24 -10.899 -0.446 0.362 1.00 0.00 C ATOM 300 CD ARG A 24 -11.442 0.953 0.610 1.00 0.00 C ATOM 301 NE ARG A 24 -12.776 1.131 0.042 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.325 2.319 -0.186 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.657 3.427 0.102 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.543 2.399 -0.706 1.00 0.00 N ATOM 0 H ARG A 24 -8.725 -1.820 0.855 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.034 -2.519 -1.691 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.360 0.292 -0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.765 -0.331 -1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.725 -1.155 0.314 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.269 -0.747 1.199 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.476 1.144 1.683 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.763 1.687 0.177 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.315 0.298 -0.192 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.719 3.369 0.499 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.080 4.338 -0.074 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.058 1.548 -0.931 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.964 3.311 -0.881 1.00 0.00 H new ATOM 318 N LYS A 25 -8.272 -1.210 -3.199 1.00 0.00 N ATOM 319 CA LYS A 25 -7.138 -0.964 -4.081 1.00 0.00 C ATOM 320 C LYS A 25 -6.560 0.429 -3.848 1.00 0.00 C ATOM 321 O LYS A 25 -5.366 0.580 -3.591 1.00 0.00 O ATOM 322 CB LYS A 25 -7.560 -1.114 -5.544 1.00 0.00 C ATOM 323 CG LYS A 25 -6.514 -0.628 -6.532 1.00 0.00 C ATOM 324 CD LYS A 25 -5.452 -1.685 -6.784 1.00 0.00 C ATOM 325 CE LYS A 25 -4.319 -1.588 -5.774 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.039 -2.116 -6.323 1.00 0.00 N ATOM 0 H LYS A 25 -9.182 -1.033 -3.624 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.368 -1.701 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.778 -2.163 -5.745 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.485 -0.560 -5.705 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.996 -0.364 -7.473 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.044 0.278 -6.149 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.904 -2.676 -6.732 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.053 -1.569 -7.792 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.185 -0.548 -5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.585 -2.144 -4.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.599 -2.751 -5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.228 -2.642 -7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.395 -1.325 -6.525 1.00 0.00 H new ATOM 340 N SER A 26 -7.415 1.442 -3.939 1.00 0.00 N ATOM 341 CA SER A 26 -6.988 2.822 -3.741 1.00 0.00 C ATOM 342 C SER A 26 -6.367 3.006 -2.360 1.00 0.00 C ATOM 343 O SER A 26 -5.405 3.756 -2.193 1.00 0.00 O ATOM 344 CB SER A 26 -8.174 3.774 -3.910 1.00 0.00 C ATOM 345 OG SER A 26 -8.510 3.933 -5.278 1.00 0.00 O ATOM 0 H SER A 26 -8.407 1.333 -4.149 1.00 0.00 H new ATOM 0 HA SER A 26 -6.234 3.054 -4.493 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.035 3.388 -3.363 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.930 4.744 -3.477 1.00 0.00 H new ATOM 0 HG SER A 26 -9.272 4.544 -5.359 1.00 0.00 H new ATOM 351 N THR A 27 -6.925 2.315 -1.370 1.00 0.00 N ATOM 352 CA THR A 27 -6.429 2.402 -0.003 1.00 0.00 C ATOM 353 C THR A 27 -4.926 2.153 0.053 1.00 0.00 C ATOM 354 O THR A 27 -4.198 2.842 0.769 1.00 0.00 O ATOM 355 CB THR A 27 -7.140 1.392 0.918 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.498 1.793 1.127 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.425 1.284 2.257 1.00 0.00 C ATOM 0 H THR A 27 -7.721 1.689 -1.491 1.00 0.00 H new ATOM 0 HA THR A 27 -6.641 3.413 0.346 1.00 0.00 H new ATOM 0 HB THR A 27 -7.120 0.415 0.434 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.944 1.145 1.712 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.945 0.565 2.890 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.400 0.951 2.096 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.417 2.259 2.745 1.00 0.00 H new ATOM 365 N LEU A 28 -4.466 1.164 -0.706 1.00 0.00 N ATOM 366 CA LEU A 28 -3.048 0.824 -0.743 1.00 0.00 C ATOM 367 C LEU A 28 -2.222 1.990 -1.278 1.00 0.00 C ATOM 368 O LEU A 28 -1.178 2.331 -0.720 1.00 0.00 O ATOM 369 CB LEU A 28 -2.823 -0.415 -1.612 1.00 0.00 C ATOM 370 CG LEU A 28 -1.381 -0.677 -2.047 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.469 -0.785 -0.834 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.300 -1.940 -2.891 1.00 0.00 C ATOM 0 H LEU A 28 -5.054 0.584 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.724 0.610 0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.181 -1.287 -1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.440 -0.324 -2.506 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.046 0.164 -2.654 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.553 -0.972 -1.163 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.504 0.146 -0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.802 -1.607 -0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.266 -2.111 -3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.654 -2.790 -2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.922 -1.825 -3.779 1.00 0.00 H new ATOM 384 N ILE A 29 -2.698 2.599 -2.358 1.00 0.00 N ATOM 385 CA ILE A 29 -2.006 3.729 -2.965 1.00 0.00 C ATOM 386 C ILE A 29 -1.712 4.813 -1.933 1.00 0.00 C ATOM 387 O ILE A 29 -0.568 5.235 -1.769 1.00 0.00 O ATOM 388 CB ILE A 29 -2.827 4.341 -4.116 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.760 3.443 -5.352 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.323 5.739 -4.441 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.581 2.179 -5.227 1.00 0.00 C ATOM 0 H ILE A 29 -3.560 2.329 -2.831 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.067 3.346 -3.364 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.868 4.416 -3.801 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.105 4.006 -6.219 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.720 3.174 -5.540 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.913 6.158 -5.256 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.418 6.374 -3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.276 5.688 -4.740 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.486 1.592 -6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.222 1.594 -4.380 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.628 2.439 -5.070 1.00 0.00 H new ATOM 403 N MET A 30 -2.754 5.258 -1.238 1.00 0.00 N ATOM 404 CA MET A 30 -2.607 6.291 -0.219 1.00 0.00 C ATOM 405 C MET A 30 -1.457 5.961 0.727 1.00 0.00 C ATOM 406 O MET A 30 -0.657 6.831 1.074 1.00 0.00 O ATOM 407 CB MET A 30 -3.907 6.443 0.574 1.00 0.00 C ATOM 408 CG MET A 30 -5.151 6.478 -0.299 1.00 0.00 C ATOM 409 SD MET A 30 -4.981 7.594 -1.705 1.00 0.00 S ATOM 410 CE MET A 30 -5.920 6.715 -2.951 1.00 0.00 C ATOM 0 H MET A 30 -3.708 4.920 -1.362 1.00 0.00 H new ATOM 0 HA MET A 30 -2.383 7.232 -0.721 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.991 5.616 1.279 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.859 7.360 1.162 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.364 5.472 -0.662 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.005 6.787 0.304 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.530 7.422 -3.513 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.236 6.206 -3.630 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.566 5.981 -2.469 1.00 0.00 H new ATOM 420 N HIS A 31 -1.380 4.700 1.142 1.00 0.00 N ATOM 421 CA HIS A 31 -0.326 4.257 2.048 1.00 0.00 C ATOM 422 C HIS A 31 1.042 4.356 1.381 1.00 0.00 C ATOM 423 O HIS A 31 1.973 4.937 1.937 1.00 0.00 O ATOM 424 CB HIS A 31 -0.584 2.818 2.498 1.00 0.00 C ATOM 425 CG HIS A 31 0.665 2.061 2.828 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.186 1.987 4.103 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.498 1.340 2.041 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.286 1.255 4.085 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.497 0.850 2.846 1.00 0.00 N ATOM 0 H HIS A 31 -2.034 3.968 0.866 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.333 4.910 2.921 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.233 2.831 3.373 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.121 2.290 1.710 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.785 2.428 4.930 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.396 1.180 0.978 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.907 1.027 4.939 1.00 0.00 H new ATOM 437 N GLN A 32 1.155 3.785 0.186 1.00 0.00 N ATOM 438 CA GLN A 32 2.410 3.809 -0.556 1.00 0.00 C ATOM 439 C GLN A 32 3.111 5.154 -0.397 1.00 0.00 C ATOM 440 O GLN A 32 4.334 5.244 -0.505 1.00 0.00 O ATOM 441 CB GLN A 32 2.157 3.524 -2.037 1.00 0.00 C ATOM 442 CG GLN A 32 1.648 2.118 -2.308 1.00 0.00 C ATOM 443 CD GLN A 32 1.388 1.865 -3.780 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.510 2.768 -4.608 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.028 0.631 -4.114 1.00 0.00 N ATOM 0 H GLN A 32 0.393 3.300 -0.289 1.00 0.00 H new ATOM 0 HA GLN A 32 3.058 3.032 -0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.432 4.243 -2.418 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.082 3.680 -2.592 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.377 1.395 -1.942 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.728 1.954 -1.747 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.939 -0.087 -3.395 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.840 0.401 -5.090 1.00 0.00 H new ATOM 454 N ARG A 33 2.328 6.197 -0.140 1.00 0.00 N ATOM 455 CA ARG A 33 2.874 7.538 0.032 1.00 0.00 C ATOM 456 C ARG A 33 4.034 7.530 1.024 1.00 0.00 C ATOM 457 O ARG A 33 5.078 8.133 0.778 1.00 0.00 O ATOM 458 CB ARG A 33 1.784 8.497 0.514 1.00 0.00 C ATOM 459 CG ARG A 33 0.644 8.670 -0.477 1.00 0.00 C ATOM 460 CD ARG A 33 -0.560 9.336 0.171 1.00 0.00 C ATOM 461 NE ARG A 33 -0.480 10.792 0.108 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.746 11.496 -0.987 1.00 0.00 C ATOM 463 NH1 ARG A 33 -1.108 10.880 -2.104 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.651 12.820 -0.966 1.00 0.00 N ATOM 0 H ARG A 33 1.314 6.139 -0.046 1.00 0.00 H new ATOM 0 HA ARG A 33 3.247 7.878 -0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.381 8.131 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.231 9.471 0.714 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.982 9.270 -1.322 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.354 7.697 -0.873 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.470 9.001 -0.326 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.631 9.022 1.212 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.205 11.297 0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.183 9.863 -2.124 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.312 11.423 -2.943 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.374 13.298 -0.109 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.855 13.359 -1.807 1.00 0.00 H new ATOM 478 N ILE A 34 3.842 6.843 2.145 1.00 0.00 N ATOM 479 CA ILE A 34 4.871 6.756 3.173 1.00 0.00 C ATOM 480 C ILE A 34 6.218 6.370 2.571 1.00 0.00 C ATOM 481 O ILE A 34 7.271 6.763 3.074 1.00 0.00 O ATOM 482 CB ILE A 34 4.496 5.733 4.261 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.674 4.307 3.735 1.00 0.00 C ATOM 484 CG2 ILE A 34 3.065 5.956 4.727 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.432 3.242 4.781 1.00 0.00 C ATOM 0 H ILE A 34 2.983 6.339 2.364 1.00 0.00 H new ATOM 0 HA ILE A 34 4.948 7.744 3.626 1.00 0.00 H new ATOM 0 HB ILE A 34 5.161 5.871 5.113 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.990 4.148 2.901 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.685 4.197 3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.815 5.225 5.496 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.968 6.961 5.137 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.385 5.841 3.883 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.576 2.257 4.337 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.133 3.375 5.605 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.412 3.326 5.156 1.00 0.00 H new ATOM 497 N HIS A 35 6.177 5.599 1.489 1.00 0.00 N ATOM 498 CA HIS A 35 7.395 5.161 0.816 1.00 0.00 C ATOM 499 C HIS A 35 7.884 6.222 -0.166 1.00 0.00 C ATOM 500 O HIS A 35 8.425 5.902 -1.225 1.00 0.00 O ATOM 501 CB HIS A 35 7.150 3.843 0.080 1.00 0.00 C ATOM 502 CG HIS A 35 6.711 2.729 0.979 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.474 2.262 2.029 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.578 1.987 0.981 1.00 0.00 C ATOM 505 CE1 HIS A 35 6.830 1.282 2.636 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.677 1.095 2.020 1.00 0.00 N ATOM 0 H HIS A 35 5.314 5.265 1.060 1.00 0.00 H new ATOM 0 HA HIS A 35 8.165 5.009 1.573 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.392 4.000 -0.687 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.065 3.547 -0.432 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.392 2.618 2.295 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.751 2.080 0.293 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.186 0.727 3.492 1.00 0.00 H new ATOM 514 N THR A 36 7.690 7.488 0.193 1.00 0.00 N ATOM 515 CA THR A 36 8.110 8.595 -0.656 1.00 0.00 C ATOM 516 C THR A 36 7.892 9.934 0.039 1.00 0.00 C ATOM 517 O THR A 36 6.851 10.163 0.653 1.00 0.00 O ATOM 518 CB THR A 36 7.350 8.595 -1.996 1.00 0.00 C ATOM 519 OG1 THR A 36 7.749 9.721 -2.785 1.00 0.00 O ATOM 520 CG2 THR A 36 5.847 8.639 -1.765 1.00 0.00 C ATOM 0 H THR A 36 7.245 7.771 1.066 1.00 0.00 H new ATOM 0 HA THR A 36 9.174 8.459 -0.850 1.00 0.00 H new ATOM 0 HB THR A 36 7.594 7.675 -2.527 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.263 9.713 -3.636 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.331 8.638 -2.725 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.542 7.766 -1.188 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.590 9.545 -1.216 1.00 0.00 H new ATOM 528 N GLY A 37 8.881 10.817 -0.062 1.00 0.00 N ATOM 529 CA GLY A 37 8.777 12.123 0.562 1.00 0.00 C ATOM 530 C GLY A 37 9.494 12.187 1.896 1.00 0.00 C ATOM 531 O GLY A 37 10.440 12.956 2.062 1.00 0.00 O ATOM 0 H GLY A 37 9.753 10.651 -0.565 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.193 12.876 -0.107 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.725 12.371 0.706 1.00 0.00 H new ATOM 535 N GLU A 38 9.042 11.378 2.848 1.00 0.00 N ATOM 536 CA GLU A 38 9.646 11.348 4.175 1.00 0.00 C ATOM 537 C GLU A 38 10.955 10.565 4.160 1.00 0.00 C ATOM 538 O GLU A 38 11.175 9.717 3.295 1.00 0.00 O ATOM 539 CB GLU A 38 8.679 10.728 5.186 1.00 0.00 C ATOM 540 CG GLU A 38 9.154 10.833 6.626 1.00 0.00 C ATOM 541 CD GLU A 38 8.210 10.159 7.602 1.00 0.00 C ATOM 542 OE1 GLU A 38 8.054 8.922 7.518 1.00 0.00 O ATOM 543 OE2 GLU A 38 7.627 10.866 8.450 1.00 0.00 O ATOM 0 H GLU A 38 8.260 10.735 2.726 1.00 0.00 H new ATOM 0 HA GLU A 38 9.861 12.375 4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.709 11.217 5.096 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.531 9.677 4.937 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.143 10.382 6.712 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.259 11.884 6.894 1.00 0.00 H new ATOM 550 N LYS A 39 11.823 10.855 5.123 1.00 0.00 N ATOM 551 CA LYS A 39 13.111 10.179 5.223 1.00 0.00 C ATOM 552 C LYS A 39 13.111 9.177 6.373 1.00 0.00 C ATOM 553 O LYS A 39 13.467 9.497 7.507 1.00 0.00 O ATOM 554 CB LYS A 39 14.232 11.201 5.423 1.00 0.00 C ATOM 555 CG LYS A 39 13.926 12.239 6.488 1.00 0.00 C ATOM 556 CD LYS A 39 13.247 13.463 5.896 1.00 0.00 C ATOM 557 CE LYS A 39 14.245 14.368 5.191 1.00 0.00 C ATOM 558 NZ LYS A 39 15.167 15.033 6.153 1.00 0.00 N ATOM 0 H LYS A 39 11.658 11.555 5.846 1.00 0.00 H new ATOM 0 HA LYS A 39 13.283 9.638 4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.148 10.675 5.693 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.423 11.708 4.477 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.284 11.800 7.252 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.850 12.538 6.982 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.478 13.148 5.190 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.745 14.020 6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.825 13.783 4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.708 15.125 4.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.604 15.861 5.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.633 15.339 6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.910 14.364 6.441 1.00 0.00 H new ATOM 572 N PRO A 40 12.706 7.933 6.075 1.00 0.00 N ATOM 573 CA PRO A 40 12.653 6.858 7.070 1.00 0.00 C ATOM 574 C PRO A 40 14.041 6.406 7.509 1.00 0.00 C ATOM 575 O PRO A 40 14.199 5.792 8.564 1.00 0.00 O ATOM 576 CB PRO A 40 11.929 5.728 6.334 1.00 0.00 C ATOM 577 CG PRO A 40 12.195 5.986 4.890 1.00 0.00 C ATOM 578 CD PRO A 40 12.268 7.481 4.744 1.00 0.00 C ATOM 0 HA PRO A 40 12.155 7.175 7.986 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.306 4.752 6.638 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.860 5.737 6.548 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.127 5.517 4.575 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.403 5.571 4.267 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.974 7.775 3.967 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.301 7.906 4.473 1.00 0.00 H new ATOM 586 N SER A 41 15.044 6.713 6.693 1.00 0.00 N ATOM 587 CA SER A 41 16.419 6.334 6.996 1.00 0.00 C ATOM 588 C SER A 41 17.235 7.549 7.428 1.00 0.00 C ATOM 589 O SER A 41 18.418 7.661 7.111 1.00 0.00 O ATOM 590 CB SER A 41 17.070 5.676 5.777 1.00 0.00 C ATOM 591 OG SER A 41 17.376 6.637 4.782 1.00 0.00 O ATOM 0 H SER A 41 14.930 7.223 5.817 1.00 0.00 H new ATOM 0 HA SER A 41 16.400 5.619 7.819 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.981 5.160 6.081 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.399 4.922 5.365 1.00 0.00 H new ATOM 0 HG SER A 41 17.792 6.192 4.015 1.00 0.00 H new ATOM 597 N GLY A 42 16.591 8.459 8.153 1.00 0.00 N ATOM 598 CA GLY A 42 17.271 9.654 8.617 1.00 0.00 C ATOM 599 C GLY A 42 18.692 9.376 9.064 1.00 0.00 C ATOM 600 O GLY A 42 18.994 8.323 9.625 1.00 0.00 O ATOM 0 H GLY A 42 15.611 8.390 8.427 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.283 10.395 7.818 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.711 10.088 9.445 1.00 0.00 H new ATOM 604 N PRO A 43 19.594 10.337 8.814 1.00 0.00 N ATOM 605 CA PRO A 43 21.006 10.213 9.185 1.00 0.00 C ATOM 606 C PRO A 43 21.216 10.274 10.695 1.00 0.00 C ATOM 607 O PRO A 43 21.298 11.355 11.277 1.00 0.00 O ATOM 608 CB PRO A 43 21.659 11.420 8.506 1.00 0.00 C ATOM 609 CG PRO A 43 20.560 12.416 8.366 1.00 0.00 C ATOM 610 CD PRO A 43 19.304 11.618 8.149 1.00 0.00 C ATOM 0 HA PRO A 43 21.425 9.255 8.878 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.478 11.816 9.106 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.075 11.151 7.535 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.479 13.036 9.259 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.746 13.087 7.527 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.435 12.110 8.586 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.093 11.481 7.088 1.00 0.00 H new ATOM 618 N SER A 44 21.303 9.106 11.323 1.00 0.00 N ATOM 619 CA SER A 44 21.500 9.026 12.765 1.00 0.00 C ATOM 620 C SER A 44 22.656 8.091 13.105 1.00 0.00 C ATOM 621 O SER A 44 22.455 6.902 13.353 1.00 0.00 O ATOM 622 CB SER A 44 20.220 8.543 13.450 1.00 0.00 C ATOM 623 OG SER A 44 20.243 8.835 14.837 1.00 0.00 O ATOM 0 H SER A 44 21.240 8.202 10.855 1.00 0.00 H new ATOM 0 HA SER A 44 21.744 10.024 13.129 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.355 9.020 12.989 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.108 7.469 13.303 1.00 0.00 H new ATOM 0 HG SER A 44 19.414 8.518 15.252 1.00 0.00 H new ATOM 629 N SER A 45 23.868 8.637 13.114 1.00 0.00 N ATOM 630 CA SER A 45 25.058 7.851 13.419 1.00 0.00 C ATOM 631 C SER A 45 24.893 7.105 14.740 1.00 0.00 C ATOM 632 O SER A 45 24.359 7.645 15.708 1.00 0.00 O ATOM 633 CB SER A 45 26.290 8.757 13.483 1.00 0.00 C ATOM 634 OG SER A 45 26.368 9.426 14.730 1.00 0.00 O ATOM 0 H SER A 45 24.052 9.620 12.914 1.00 0.00 H new ATOM 0 HA SER A 45 25.194 7.119 12.623 1.00 0.00 H new ATOM 0 HB2 SER A 45 27.191 8.163 13.329 1.00 0.00 H new ATOM 0 HB3 SER A 45 26.249 9.489 12.676 1.00 0.00 H new ATOM 0 HG SER A 45 27.164 9.997 14.746 1.00 0.00 H new ATOM 640 N GLY A 46 25.356 5.859 14.770 1.00 0.00 N ATOM 641 CA GLY A 46 25.251 5.058 15.976 1.00 0.00 C ATOM 642 C GLY A 46 26.451 5.221 16.887 1.00 0.00 C ATOM 643 O GLY A 46 26.942 4.225 17.415 1.00 0.00 O ATOM 0 H GLY A 46 25.802 5.390 13.981 1.00 0.00 H new ATOM 0 HA2 GLY A 46 24.347 5.338 16.517 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.146 4.008 15.703 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.099 0.014 1.856 1.00 0.00 ZN