USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 390 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 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ -157:sc= -0.262 (180deg=-0.419) USER MOD Set 1.2: A 54 THR OG1 : rot -100:sc= 0.264 USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0623 (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 -65:sc= 1.15 USER MOD Single : A 10 LYS NZ :NH3+ -120:sc= 1.41 (180deg=-0.0761) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -3.95! C(o=-4!,f=-2.7!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -147:sc= 1.25 (180deg=0.922) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 31 THR OG1 : rot 173:sc= -0.215 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 159:sc= -4.02! (180deg=-5.99!) USER MOD Single : A 47 SER OG : rot -54:sc= 0.00627 USER MOD Single : A 48 SER OG : rot -39:sc= 0.697 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -0.0266 X(o=-0.027,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= -0.0248 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -55.991 24.075 4.436 1.00 0.00 N ATOM 2 CA GLY A 1 -56.238 22.942 3.562 1.00 0.00 C ATOM 3 C GLY A 1 -55.540 21.683 4.035 1.00 0.00 C ATOM 4 O GLY A 1 -55.141 21.584 5.195 1.00 0.00 O ATOM 0 H1 GLY A 1 -56.881 24.587 4.600 1.00 0.00 H new ATOM 0 H2 GLY A 1 -55.613 23.737 5.344 1.00 0.00 H new ATOM 0 H3 GLY A 1 -55.301 24.713 3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -57.311 22.759 3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -55.901 23.184 2.554 1.00 0.00 H new ATOM 8 N SER A 2 -55.392 20.717 3.134 1.00 0.00 N ATOM 9 CA SER A 2 -54.742 19.455 3.467 1.00 0.00 C ATOM 10 C SER A 2 -53.568 19.185 2.530 1.00 0.00 C ATOM 11 O SER A 2 -53.571 19.610 1.376 1.00 0.00 O ATOM 12 CB SER A 2 -55.746 18.304 3.389 1.00 0.00 C ATOM 13 OG SER A 2 -57.074 18.773 3.547 1.00 0.00 O ATOM 0 H SER A 2 -55.713 20.784 2.168 1.00 0.00 H new ATOM 0 HA SER A 2 -54.362 19.528 4.486 1.00 0.00 H new ATOM 0 HB2 SER A 2 -55.648 17.797 2.429 1.00 0.00 H new ATOM 0 HB3 SER A 2 -55.522 17.569 4.162 1.00 0.00 H new ATOM 0 HG SER A 2 -57.696 18.018 3.491 1.00 0.00 H new ATOM 18 N SER A 3 -52.566 18.474 3.038 1.00 0.00 N ATOM 19 CA SER A 3 -51.383 18.149 2.249 1.00 0.00 C ATOM 20 C SER A 3 -50.753 16.844 2.726 1.00 0.00 C ATOM 21 O SER A 3 -51.170 16.271 3.732 1.00 0.00 O ATOM 22 CB SER A 3 -50.360 19.284 2.335 1.00 0.00 C ATOM 23 OG SER A 3 -49.691 19.462 1.098 1.00 0.00 O ATOM 0 H SER A 3 -52.550 18.112 3.992 1.00 0.00 H new ATOM 0 HA SER A 3 -51.691 18.025 1.211 1.00 0.00 H new ATOM 0 HB2 SER A 3 -50.862 20.210 2.617 1.00 0.00 H new ATOM 0 HB3 SER A 3 -49.633 19.064 3.117 1.00 0.00 H new ATOM 0 HG SER A 3 -49.044 20.194 1.178 1.00 0.00 H new ATOM 28 N GLY A 4 -49.745 16.380 1.994 1.00 0.00 N ATOM 29 CA GLY A 4 -49.072 15.145 2.357 1.00 0.00 C ATOM 30 C GLY A 4 -47.597 15.350 2.638 1.00 0.00 C ATOM 31 O GLY A 4 -47.047 16.415 2.362 1.00 0.00 O ATOM 0 H GLY A 4 -49.382 16.836 1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -49.551 14.719 3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -49.188 14.421 1.550 1.00 0.00 H new ATOM 35 N SER A 5 -46.954 14.325 3.190 1.00 0.00 N ATOM 36 CA SER A 5 -45.534 14.399 3.514 1.00 0.00 C ATOM 37 C SER A 5 -44.694 14.520 2.246 1.00 0.00 C ATOM 38 O SER A 5 -44.320 13.517 1.638 1.00 0.00 O ATOM 39 CB SER A 5 -45.106 13.163 4.307 1.00 0.00 C ATOM 40 OG SER A 5 -43.807 13.329 4.847 1.00 0.00 O ATOM 0 H SER A 5 -47.394 13.434 3.422 1.00 0.00 H new ATOM 0 HA SER A 5 -45.371 15.288 4.124 1.00 0.00 H new ATOM 0 HB2 SER A 5 -45.817 12.979 5.112 1.00 0.00 H new ATOM 0 HB3 SER A 5 -45.125 12.287 3.659 1.00 0.00 H new ATOM 0 HG SER A 5 -43.557 12.526 5.351 1.00 0.00 H new ATOM 45 N SER A 6 -44.400 15.756 1.854 1.00 0.00 N ATOM 46 CA SER A 6 -43.607 16.010 0.657 1.00 0.00 C ATOM 47 C SER A 6 -42.293 16.697 1.013 1.00 0.00 C ATOM 48 O SER A 6 -42.176 17.919 0.929 1.00 0.00 O ATOM 49 CB SER A 6 -44.397 16.873 -0.329 1.00 0.00 C ATOM 50 OG SER A 6 -43.530 17.682 -1.106 1.00 0.00 O ATOM 0 H SER A 6 -44.699 16.597 2.348 1.00 0.00 H new ATOM 0 HA SER A 6 -43.381 15.052 0.190 1.00 0.00 H new ATOM 0 HB2 SER A 6 -44.988 16.233 -0.985 1.00 0.00 H new ATOM 0 HB3 SER A 6 -45.098 17.505 0.216 1.00 0.00 H new ATOM 0 HG SER A 6 -43.078 18.329 -0.525 1.00 0.00 H new ATOM 55 N GLY A 7 -41.305 15.902 1.411 1.00 0.00 N ATOM 56 CA GLY A 7 -40.011 16.450 1.774 1.00 0.00 C ATOM 57 C GLY A 7 -39.098 16.623 0.576 1.00 0.00 C ATOM 58 O GLY A 7 -39.375 17.427 -0.314 1.00 0.00 O ATOM 0 H GLY A 7 -41.377 14.888 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -40.152 17.415 2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -39.532 15.793 2.500 1.00 0.00 H new ATOM 62 N PHE A 8 -38.004 15.868 0.554 1.00 0.00 N ATOM 63 CA PHE A 8 -37.046 15.944 -0.543 1.00 0.00 C ATOM 64 C PHE A 8 -36.381 14.590 -0.779 1.00 0.00 C ATOM 65 O PHE A 8 -36.218 13.797 0.148 1.00 0.00 O ATOM 66 CB PHE A 8 -35.982 17.002 -0.246 1.00 0.00 C ATOM 67 CG PHE A 8 -36.119 18.242 -1.082 1.00 0.00 C ATOM 68 CD1 PHE A 8 -36.211 18.156 -2.462 1.00 0.00 C ATOM 69 CD2 PHE A 8 -36.157 19.493 -0.488 1.00 0.00 C ATOM 70 CE1 PHE A 8 -36.338 19.296 -3.234 1.00 0.00 C ATOM 71 CE2 PHE A 8 -36.283 20.635 -1.255 1.00 0.00 C ATOM 72 CZ PHE A 8 -36.374 20.537 -2.631 1.00 0.00 C ATOM 0 H PHE A 8 -37.759 15.197 1.283 1.00 0.00 H new ATOM 0 HA PHE A 8 -37.587 16.226 -1.446 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -36.038 17.276 0.808 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -34.995 16.570 -0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -36.183 17.188 -2.940 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -36.087 19.576 0.587 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -36.409 19.215 -4.309 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -36.310 21.604 -0.780 1.00 0.00 H new ATOM 0 HZ PHE A 8 -36.473 21.429 -3.232 1.00 0.00 H new ATOM 81 N VAL A 9 -36.002 14.333 -2.026 1.00 0.00 N ATOM 82 CA VAL A 9 -35.356 13.077 -2.386 1.00 0.00 C ATOM 83 C VAL A 9 -34.295 13.292 -3.460 1.00 0.00 C ATOM 84 O VAL A 9 -34.607 13.380 -4.648 1.00 0.00 O ATOM 85 CB VAL A 9 -36.380 12.043 -2.891 1.00 0.00 C ATOM 86 CG1 VAL A 9 -37.079 12.551 -4.141 1.00 0.00 C ATOM 87 CG2 VAL A 9 -35.701 10.707 -3.155 1.00 0.00 C ATOM 0 H VAL A 9 -36.131 14.979 -2.805 1.00 0.00 H new ATOM 0 HA VAL A 9 -34.881 12.695 -1.482 1.00 0.00 H new ATOM 0 HB VAL A 9 -37.134 11.895 -2.117 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -37.799 11.807 -4.483 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -37.599 13.482 -3.914 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -36.341 12.729 -4.923 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -36.439 9.988 -3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -34.926 10.836 -3.910 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -35.251 10.339 -2.233 1.00 0.00 H new ATOM 97 N LYS A 10 -33.039 13.375 -3.035 1.00 0.00 N ATOM 98 CA LYS A 10 -31.930 13.578 -3.960 1.00 0.00 C ATOM 99 C LYS A 10 -30.852 12.518 -3.758 1.00 0.00 C ATOM 100 O LYS A 10 -31.051 11.548 -3.026 1.00 0.00 O ATOM 101 CB LYS A 10 -31.330 14.974 -3.770 1.00 0.00 C ATOM 102 CG LYS A 10 -32.340 16.097 -3.934 1.00 0.00 C ATOM 103 CD LYS A 10 -32.349 16.635 -5.356 1.00 0.00 C ATOM 104 CE LYS A 10 -33.623 17.412 -5.650 1.00 0.00 C ATOM 105 NZ LYS A 10 -33.715 18.655 -4.836 1.00 0.00 N ATOM 0 H LYS A 10 -32.763 13.305 -2.055 1.00 0.00 H new ATOM 0 HA LYS A 10 -32.316 13.490 -4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -30.886 15.038 -2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -30.523 15.114 -4.489 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -33.335 15.734 -3.675 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -32.104 16.904 -3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -31.484 17.281 -5.507 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -32.255 15.808 -6.060 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -33.656 17.668 -6.709 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -34.488 16.781 -5.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -34.570 18.620 -4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -32.876 18.734 -4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -33.764 19.480 -5.467 1.00 0.00 H new ATOM 115 N THR A 11 -29.709 12.711 -4.409 1.00 0.00 N ATOM 116 CA THR A 11 -28.600 11.772 -4.301 1.00 0.00 C ATOM 117 C THR A 11 -27.452 12.368 -3.494 1.00 0.00 C ATOM 118 O THR A 11 -27.152 13.557 -3.608 1.00 0.00 O ATOM 119 CB THR A 11 -28.078 11.358 -5.689 1.00 0.00 C ATOM 120 OG1 THR A 11 -29.025 11.722 -6.698 1.00 0.00 O ATOM 121 CG2 THR A 11 -27.819 9.859 -5.745 1.00 0.00 C ATOM 0 H THR A 11 -29.527 13.510 -5.017 1.00 0.00 H new ATOM 0 HA THR A 11 -28.981 10.890 -3.787 1.00 0.00 H new ATOM 0 HB THR A 11 -27.138 11.880 -5.870 1.00 0.00 H new ATOM 0 HG1 THR A 11 -28.684 11.457 -7.578 1.00 0.00 H new ATOM 0 HG21 THR A 11 -27.451 9.590 -6.735 1.00 0.00 H new ATOM 0 HG22 THR A 11 -27.074 9.590 -4.996 1.00 0.00 H new ATOM 0 HG23 THR A 11 -28.746 9.322 -5.544 1.00 0.00 H new ATOM 129 N VAL A 12 -26.811 11.535 -2.681 1.00 0.00 N ATOM 130 CA VAL A 12 -25.694 11.980 -1.857 1.00 0.00 C ATOM 131 C VAL A 12 -24.516 11.019 -1.963 1.00 0.00 C ATOM 132 O VAL A 12 -24.643 9.831 -1.667 1.00 0.00 O ATOM 133 CB VAL A 12 -26.103 12.111 -0.377 1.00 0.00 C ATOM 134 CG1 VAL A 12 -26.605 10.779 0.158 1.00 0.00 C ATOM 135 CG2 VAL A 12 -24.939 12.625 0.455 1.00 0.00 C ATOM 0 H VAL A 12 -27.046 10.548 -2.575 1.00 0.00 H new ATOM 0 HA VAL A 12 -25.396 12.959 -2.232 1.00 0.00 H new ATOM 0 HB VAL A 12 -26.916 12.833 -0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -26.889 10.891 1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -27.471 10.457 -0.421 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -25.815 10.032 0.074 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -25.247 12.711 1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -24.103 11.930 0.380 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -24.632 13.603 0.085 1.00 0.00 H new ATOM 145 N GLU A 13 -23.369 11.541 -2.386 1.00 0.00 N ATOM 146 CA GLU A 13 -22.167 10.728 -2.532 1.00 0.00 C ATOM 147 C GLU A 13 -21.586 10.366 -1.167 1.00 0.00 C ATOM 148 O GLU A 13 -22.256 10.493 -0.142 1.00 0.00 O ATOM 149 CB GLU A 13 -21.119 11.470 -3.363 1.00 0.00 C ATOM 150 CG GLU A 13 -21.675 12.080 -4.638 1.00 0.00 C ATOM 151 CD GLU A 13 -20.631 12.858 -5.417 1.00 0.00 C ATOM 152 OE1 GLU A 13 -20.176 13.907 -4.914 1.00 0.00 O ATOM 153 OE2 GLU A 13 -20.269 12.417 -6.528 1.00 0.00 O ATOM 0 H GLU A 13 -23.247 12.523 -2.634 1.00 0.00 H new ATOM 0 HA GLU A 13 -22.443 9.808 -3.047 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -20.678 12.260 -2.755 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -20.316 10.779 -3.621 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -22.078 11.288 -5.269 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -22.504 12.742 -4.388 1.00 0.00 H new ATOM 158 N ASP A 14 -20.337 9.915 -1.164 1.00 0.00 N ATOM 159 CA ASP A 14 -19.666 9.534 0.073 1.00 0.00 C ATOM 160 C ASP A 14 -18.150 9.583 -0.094 1.00 0.00 C ATOM 161 O ASP A 14 -17.641 10.071 -1.103 1.00 0.00 O ATOM 162 CB ASP A 14 -20.099 8.132 0.505 1.00 0.00 C ATOM 163 CG ASP A 14 -20.662 7.322 -0.646 1.00 0.00 C ATOM 164 OD1 ASP A 14 -21.675 7.752 -1.234 1.00 0.00 O ATOM 165 OD2 ASP A 14 -20.090 6.255 -0.956 1.00 0.00 O ATOM 0 H ASP A 14 -19.769 9.804 -2.004 1.00 0.00 H new ATOM 0 HA ASP A 14 -19.952 10.247 0.846 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -19.245 7.606 0.932 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -20.850 8.212 1.291 1.00 0.00 H new ATOM 169 N LYS A 15 -17.433 9.074 0.903 1.00 0.00 N ATOM 170 CA LYS A 15 -15.975 9.057 0.866 1.00 0.00 C ATOM 171 C LYS A 15 -15.413 8.197 1.993 1.00 0.00 C ATOM 172 O LYS A 15 -16.138 7.799 2.905 1.00 0.00 O ATOM 173 CB LYS A 15 -15.427 10.482 0.976 1.00 0.00 C ATOM 174 CG LYS A 15 -16.172 11.346 1.978 1.00 0.00 C ATOM 175 CD LYS A 15 -15.950 12.826 1.714 1.00 0.00 C ATOM 176 CE LYS A 15 -15.909 13.623 3.008 1.00 0.00 C ATOM 177 NZ LYS A 15 -17.268 13.808 3.589 1.00 0.00 N ATOM 0 H LYS A 15 -17.838 8.668 1.746 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.664 8.626 -0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.375 10.437 1.259 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.473 10.956 -0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.238 11.123 1.930 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.840 11.102 2.987 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.015 12.963 1.171 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.748 13.207 1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.272 13.111 3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.459 14.598 2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -17.197 14.356 4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.869 14.319 2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.688 12.879 3.792 1.00 0.00 H new ATOM 187 N TYR A 16 -14.117 7.912 1.924 1.00 0.00 N ATOM 188 CA TYR A 16 -13.458 7.098 2.938 1.00 0.00 C ATOM 189 C TYR A 16 -12.435 7.919 3.717 1.00 0.00 C ATOM 190 O TYR A 16 -12.110 9.047 3.341 1.00 0.00 O ATOM 191 CB TYR A 16 -12.774 5.895 2.289 1.00 0.00 C ATOM 192 CG TYR A 16 -13.646 5.168 1.289 1.00 0.00 C ATOM 193 CD1 TYR A 16 -13.779 5.634 -0.013 1.00 0.00 C ATOM 194 CD2 TYR A 16 -14.334 4.016 1.646 1.00 0.00 C ATOM 195 CE1 TYR A 16 -14.575 4.975 -0.930 1.00 0.00 C ATOM 196 CE2 TYR A 16 -15.131 3.350 0.735 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.248 3.833 -0.551 1.00 0.00 C ATOM 198 OH TYR A 16 -16.042 3.172 -1.461 1.00 0.00 O ATOM 0 H TYR A 16 -13.502 8.233 1.176 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.219 6.745 3.634 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.865 6.230 1.789 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.470 5.196 3.069 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.251 6.527 -0.314 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.245 3.634 2.652 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.669 5.352 -1.938 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.660 2.455 1.029 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.444 2.387 -1.035 1.00 0.00 H new ATOM 207 N LYS A 17 -11.931 7.346 4.804 1.00 0.00 N ATOM 208 CA LYS A 17 -10.943 8.023 5.637 1.00 0.00 C ATOM 209 C LYS A 17 -10.031 7.013 6.327 1.00 0.00 C ATOM 210 O LYS A 17 -10.481 5.955 6.770 1.00 0.00 O ATOM 211 CB LYS A 17 -11.639 8.895 6.683 1.00 0.00 C ATOM 212 CG LYS A 17 -10.780 9.186 7.902 1.00 0.00 C ATOM 213 CD LYS A 17 -11.265 8.420 9.121 1.00 0.00 C ATOM 214 CE LYS A 17 -12.196 9.265 9.977 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.428 8.520 10.358 1.00 0.00 N ATOM 0 H LYS A 17 -12.190 6.415 5.129 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.334 8.657 4.993 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.931 9.838 6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.555 8.400 7.005 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.745 8.918 7.691 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.796 10.255 8.113 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.783 7.516 8.801 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.409 8.103 9.717 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.672 9.584 10.878 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.471 10.168 9.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.036 9.130 10.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.942 8.237 9.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.167 7.672 10.900 1.00 0.00 H new ATOM 225 N CYS A 18 -8.748 7.346 6.417 1.00 0.00 N ATOM 226 CA CYS A 18 -7.773 6.470 7.054 1.00 0.00 C ATOM 227 C CYS A 18 -8.083 6.299 8.538 1.00 0.00 C ATOM 228 O CYS A 18 -8.455 7.253 9.219 1.00 0.00 O ATOM 229 CB CYS A 18 -6.360 7.032 6.879 1.00 0.00 C ATOM 230 SG CYS A 18 -5.082 6.132 7.814 1.00 0.00 S ATOM 0 H CYS A 18 -8.359 8.217 6.056 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.831 5.493 6.573 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.101 7.013 5.820 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.355 8.077 7.190 1.00 0.00 H new ATOM 234 N GLU A 19 -7.927 5.074 9.033 1.00 0.00 N ATOM 235 CA GLU A 19 -8.192 4.778 10.435 1.00 0.00 C ATOM 236 C GLU A 19 -6.975 5.101 11.298 1.00 0.00 C ATOM 237 O GLU A 19 -6.795 4.533 12.376 1.00 0.00 O ATOM 238 CB GLU A 19 -8.575 3.307 10.606 1.00 0.00 C ATOM 239 CG GLU A 19 -10.075 3.062 10.583 1.00 0.00 C ATOM 240 CD GLU A 19 -10.840 4.045 11.447 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.631 4.039 12.679 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.647 4.821 10.892 1.00 0.00 O ATOM 0 H GLU A 19 -7.619 4.272 8.483 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.024 5.402 10.760 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.108 2.724 9.812 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.170 2.942 11.550 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.435 3.130 9.556 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.279 2.048 10.926 1.00 0.00 H new ATOM 247 N LYS A 20 -6.142 6.017 10.817 1.00 0.00 N ATOM 248 CA LYS A 20 -4.942 6.418 11.542 1.00 0.00 C ATOM 249 C LYS A 20 -4.836 7.938 11.622 1.00 0.00 C ATOM 250 O LYS A 20 -4.873 8.517 12.707 1.00 0.00 O ATOM 251 CB LYS A 20 -3.697 5.843 10.865 1.00 0.00 C ATOM 252 CG LYS A 20 -2.801 5.056 11.806 1.00 0.00 C ATOM 253 CD LYS A 20 -1.867 4.131 11.044 1.00 0.00 C ATOM 254 CE LYS A 20 -1.122 3.195 11.983 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.031 3.749 13.363 1.00 0.00 N ATOM 0 H LYS A 20 -6.276 6.497 9.927 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.011 6.024 12.556 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.006 5.195 10.045 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.122 6.659 10.427 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.215 5.746 12.414 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.415 4.471 12.490 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.440 3.546 10.324 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.151 4.724 10.475 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.629 2.231 12.012 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.119 3.016 11.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.225 3.316 13.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.896 4.779 13.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.909 3.539 13.880 1.00 0.00 H new ATOM 265 N CYS A 21 -4.706 8.577 10.464 1.00 0.00 N ATOM 266 CA CYS A 21 -4.596 10.030 10.401 1.00 0.00 C ATOM 267 C CYS A 21 -5.931 10.661 10.016 1.00 0.00 C ATOM 268 O CYS A 21 -6.032 11.878 9.859 1.00 0.00 O ATOM 269 CB CYS A 21 -3.518 10.438 9.395 1.00 0.00 C ATOM 270 SG CYS A 21 -3.667 9.619 7.773 1.00 0.00 S ATOM 0 H CYS A 21 -4.674 8.112 9.557 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.316 10.391 11.391 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.561 11.518 9.250 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.538 10.211 9.816 1.00 0.00 H new ATOM 274 N HIS A 22 -6.953 9.824 9.868 1.00 0.00 N ATOM 275 CA HIS A 22 -8.283 10.299 9.503 1.00 0.00 C ATOM 276 C HIS A 22 -8.251 11.024 8.161 1.00 0.00 C ATOM 277 O HIS A 22 -9.090 11.883 7.888 1.00 0.00 O ATOM 278 CB HIS A 22 -8.829 11.230 10.586 1.00 0.00 C ATOM 279 CG HIS A 22 -7.967 11.301 11.808 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.525 12.489 12.349 1.00 0.00 N ATOM 281 CD2 HIS A 22 -7.464 10.321 12.594 1.00 0.00 C ATOM 282 CE1 HIS A 22 -6.787 12.237 13.415 1.00 0.00 C ATOM 283 NE2 HIS A 22 -6.735 10.928 13.586 1.00 0.00 N ATOM 0 H HIS A 22 -6.886 8.814 9.995 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.940 9.434 9.413 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.938 12.232 10.170 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.825 10.894 10.874 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.609 9.259 12.465 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.308 12.975 14.041 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.235 10.447 14.333 1.00 0.00 H new ATOM 290 N LEU A 23 -7.279 10.673 7.327 1.00 0.00 N ATOM 291 CA LEU A 23 -7.137 11.290 6.013 1.00 0.00 C ATOM 292 C LEU A 23 -8.278 10.875 5.090 1.00 0.00 C ATOM 293 O LEU A 23 -8.425 9.698 4.757 1.00 0.00 O ATOM 294 CB LEU A 23 -5.795 10.905 5.389 1.00 0.00 C ATOM 295 CG LEU A 23 -4.702 11.973 5.434 1.00 0.00 C ATOM 296 CD1 LEU A 23 -3.326 11.333 5.337 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.901 12.987 4.317 1.00 0.00 C ATOM 0 H LEU A 23 -6.577 9.964 7.537 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.174 12.372 6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.425 10.013 5.895 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.966 10.633 4.348 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.770 12.496 6.388 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.561 12.109 5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.184 10.647 6.172 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.245 10.784 4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.114 13.740 4.364 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.860 12.479 3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.872 13.469 4.432 1.00 0.00 H new ATOM 308 N VAL A 24 -9.085 11.848 4.678 1.00 0.00 N ATOM 309 CA VAL A 24 -10.211 11.585 3.791 1.00 0.00 C ATOM 310 C VAL A 24 -9.733 11.152 2.410 1.00 0.00 C ATOM 311 O VAL A 24 -9.152 11.943 1.666 1.00 0.00 O ATOM 312 CB VAL A 24 -11.112 12.824 3.646 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.180 12.586 2.588 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.745 13.183 4.982 1.00 0.00 C ATOM 0 H VAL A 24 -8.979 12.827 4.945 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.788 10.777 4.242 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.496 13.664 3.325 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.808 13.473 2.499 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.703 12.381 1.629 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.795 11.734 2.877 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.379 14.061 4.860 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.348 12.347 5.335 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.962 13.398 5.709 1.00 0.00 H new ATOM 324 N LEU A 25 -9.981 9.891 2.072 1.00 0.00 N ATOM 325 CA LEU A 25 -9.576 9.352 0.778 1.00 0.00 C ATOM 326 C LEU A 25 -10.790 8.892 -0.023 1.00 0.00 C ATOM 327 O LEU A 25 -11.886 8.746 0.518 1.00 0.00 O ATOM 328 CB LEU A 25 -8.605 8.185 0.971 1.00 0.00 C ATOM 329 CG LEU A 25 -8.182 7.895 2.411 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.851 6.421 2.583 1.00 0.00 C ATOM 331 CD2 LEU A 25 -6.991 8.760 2.802 1.00 0.00 C ATOM 0 H LEU A 25 -10.460 9.223 2.676 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.075 10.144 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.063 7.285 0.560 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.709 8.383 0.383 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.015 8.139 3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.552 6.233 3.614 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.729 5.821 2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.034 6.151 1.913 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.704 8.540 3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.153 8.548 2.138 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.263 9.812 2.718 1.00 0.00 H new ATOM 342 N CYS A 26 -10.586 8.662 -1.316 1.00 0.00 N ATOM 343 CA CYS A 26 -11.661 8.217 -2.194 1.00 0.00 C ATOM 344 C CYS A 26 -11.472 6.756 -2.588 1.00 0.00 C ATOM 345 O CYS A 26 -12.409 6.096 -3.036 1.00 0.00 O ATOM 346 CB CYS A 26 -11.720 9.092 -3.448 1.00 0.00 C ATOM 347 SG CYS A 26 -13.408 9.559 -3.949 1.00 0.00 S ATOM 0 H CYS A 26 -9.684 8.777 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.601 8.310 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.140 9.998 -3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.242 8.561 -4.271 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.355 10.299 -5.016 1.00 0.00 H new ATOM 351 N SER A 27 -10.252 6.256 -2.418 1.00 0.00 N ATOM 352 CA SER A 27 -9.937 4.873 -2.758 1.00 0.00 C ATOM 353 C SER A 27 -8.904 4.298 -1.794 1.00 0.00 C ATOM 354 O SER A 27 -7.734 4.119 -2.133 1.00 0.00 O ATOM 355 CB SER A 27 -9.416 4.786 -4.195 1.00 0.00 C ATOM 356 OG SER A 27 -9.635 3.496 -4.738 1.00 0.00 O ATOM 0 H SER A 27 -9.465 6.788 -2.047 1.00 0.00 H new ATOM 0 HA SER A 27 -10.852 4.286 -2.674 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.915 5.533 -4.812 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.351 5.016 -4.214 1.00 0.00 H new ATOM 0 HG SER A 27 -9.295 3.466 -5.657 1.00 0.00 H new ATOM 361 N PRO A 28 -9.346 3.999 -0.564 1.00 0.00 N ATOM 362 CA PRO A 28 -8.477 3.439 0.475 1.00 0.00 C ATOM 363 C PRO A 28 -8.061 2.004 0.170 1.00 0.00 C ATOM 364 O PRO A 28 -8.194 1.534 -0.960 1.00 0.00 O ATOM 365 CB PRO A 28 -9.350 3.488 1.731 1.00 0.00 C ATOM 366 CG PRO A 28 -10.749 3.456 1.222 1.00 0.00 C ATOM 367 CD PRO A 28 -10.728 4.186 -0.092 1.00 0.00 C ATOM 0 HA PRO A 28 -7.542 3.992 0.568 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.148 2.641 2.387 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.160 4.392 2.310 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.094 2.430 1.093 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.431 3.936 1.924 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.452 3.771 -0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.971 5.241 0.031 1.00 0.00 H new ATOM 372 N LYS A 29 -7.558 1.311 1.187 1.00 0.00 N ATOM 373 CA LYS A 29 -7.124 -0.072 1.029 1.00 0.00 C ATOM 374 C LYS A 29 -7.843 -0.984 2.018 1.00 0.00 C ATOM 375 O LYS A 29 -7.211 -1.626 2.856 1.00 0.00 O ATOM 376 CB LYS A 29 -5.610 -0.179 1.228 1.00 0.00 C ATOM 377 CG LYS A 29 -4.844 1.034 0.729 1.00 0.00 C ATOM 378 CD LYS A 29 -5.009 1.220 -0.769 1.00 0.00 C ATOM 379 CE LYS A 29 -4.594 2.616 -1.206 1.00 0.00 C ATOM 380 NZ LYS A 29 -5.229 3.006 -2.495 1.00 0.00 N ATOM 0 H LYS A 29 -7.441 1.685 2.129 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.375 -0.392 0.018 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.400 -0.320 2.288 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.246 -1.066 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.195 1.926 1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.787 0.921 0.968 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.409 0.479 -1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.048 1.045 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.869 3.335 -0.434 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.510 2.657 -1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.580 3.617 -3.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.439 2.152 -3.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.112 3.521 -2.305 1.00 0.00 H new ATOM 390 N GLN A 30 -9.167 -1.037 1.912 1.00 0.00 N ATOM 391 CA GLN A 30 -9.971 -1.872 2.798 1.00 0.00 C ATOM 392 C GLN A 30 -9.231 -3.156 3.155 1.00 0.00 C ATOM 393 O GLN A 30 -8.855 -3.935 2.278 1.00 0.00 O ATOM 394 CB GLN A 30 -11.311 -2.207 2.140 1.00 0.00 C ATOM 395 CG GLN A 30 -12.503 -2.037 3.066 1.00 0.00 C ATOM 396 CD GLN A 30 -13.827 -2.232 2.355 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.869 -2.439 1.142 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.919 -2.166 3.108 1.00 0.00 N ATOM 0 H GLN A 30 -9.705 -0.512 1.222 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.155 -1.313 3.716 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.447 -1.570 1.266 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.283 -3.236 1.782 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.426 -2.752 3.885 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.476 -1.041 3.508 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.838 -1.992 4.110 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.839 -2.289 2.684 1.00 0.00 H new ATOM 405 N THR A 31 -9.023 -3.373 4.450 1.00 0.00 N ATOM 406 CA THR A 31 -8.325 -4.562 4.924 1.00 0.00 C ATOM 407 C THR A 31 -9.256 -5.770 4.953 1.00 0.00 C ATOM 408 O THR A 31 -10.335 -5.746 4.362 1.00 0.00 O ATOM 409 CB THR A 31 -7.740 -4.345 6.332 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.793 -4.321 7.302 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.953 -3.045 6.397 1.00 0.00 C ATOM 0 H THR A 31 -9.328 -2.740 5.190 1.00 0.00 H new ATOM 0 HA THR A 31 -7.510 -4.751 4.225 1.00 0.00 H new ATOM 0 HB THR A 31 -7.064 -5.171 6.552 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.408 -4.297 8.203 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.550 -2.914 7.401 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.134 -3.079 5.679 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.611 -2.209 6.158 1.00 0.00 H new ATOM 419 N GLU A 32 -8.831 -6.821 5.645 1.00 0.00 N ATOM 420 CA GLU A 32 -9.627 -8.038 5.750 1.00 0.00 C ATOM 421 C GLU A 32 -10.550 -7.981 6.964 1.00 0.00 C ATOM 422 O GLU A 32 -11.117 -8.994 7.376 1.00 0.00 O ATOM 423 CB GLU A 32 -8.716 -9.264 5.844 1.00 0.00 C ATOM 424 CG GLU A 32 -9.271 -10.490 5.140 1.00 0.00 C ATOM 425 CD GLU A 32 -9.257 -11.725 6.019 1.00 0.00 C ATOM 426 OE1 GLU A 32 -8.173 -12.321 6.188 1.00 0.00 O ATOM 427 OE2 GLU A 32 -10.331 -12.097 6.537 1.00 0.00 O ATOM 0 H GLU A 32 -7.940 -6.855 6.141 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.240 -8.119 4.853 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.745 -9.018 5.415 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.550 -9.503 6.894 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.293 -10.288 4.820 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.687 -10.683 4.240 1.00 0.00 H new ATOM 432 N CYS A 33 -10.694 -6.790 7.536 1.00 0.00 N ATOM 433 CA CYS A 33 -11.546 -6.600 8.704 1.00 0.00 C ATOM 434 C CYS A 33 -12.662 -5.602 8.405 1.00 0.00 C ATOM 435 O CYS A 33 -13.744 -5.673 8.987 1.00 0.00 O ATOM 436 CB CYS A 33 -10.715 -6.112 9.892 1.00 0.00 C ATOM 437 SG CYS A 33 -10.221 -4.362 9.786 1.00 0.00 S ATOM 0 H CYS A 33 -10.231 -5.942 7.209 1.00 0.00 H new ATOM 0 HA CYS A 33 -11.998 -7.560 8.955 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.287 -6.262 10.808 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.819 -6.727 9.972 1.00 0.00 H new ATOM 441 N GLY A 34 -12.391 -4.673 7.494 1.00 0.00 N ATOM 442 CA GLY A 34 -13.381 -3.676 7.134 1.00 0.00 C ATOM 443 C GLY A 34 -12.820 -2.268 7.156 1.00 0.00 C ATOM 444 O GLY A 34 -13.054 -1.484 6.236 1.00 0.00 O ATOM 0 H GLY A 34 -11.503 -4.593 6.999 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.767 -3.895 6.138 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.223 -3.739 7.823 1.00 0.00 H new ATOM 448 N HIS A 35 -12.079 -1.944 8.212 1.00 0.00 N ATOM 449 CA HIS A 35 -11.484 -0.620 8.351 1.00 0.00 C ATOM 450 C HIS A 35 -10.719 -0.233 7.089 1.00 0.00 C ATOM 451 O HIS A 35 -10.584 -1.033 6.163 1.00 0.00 O ATOM 452 CB HIS A 35 -10.549 -0.583 9.561 1.00 0.00 C ATOM 453 CG HIS A 35 -11.264 -0.668 10.873 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.338 -1.828 11.616 1.00 0.00 N ATOM 455 CD2 HIS A 35 -11.939 0.271 11.577 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.029 -1.598 12.719 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.405 -0.333 12.719 1.00 0.00 N ATOM 0 H HIS A 35 -11.877 -2.580 8.983 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.289 0.100 8.501 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.841 -1.409 9.488 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.968 0.339 9.532 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.084 1.303 11.293 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.249 -2.322 13.489 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -12.953 0.122 13.449 1.00 0.00 H new ATOM 464 N ARG A 36 -10.221 0.999 7.060 1.00 0.00 N ATOM 465 CA ARG A 36 -9.470 1.493 5.911 1.00 0.00 C ATOM 466 C ARG A 36 -8.319 2.389 6.359 1.00 0.00 C ATOM 467 O ARG A 36 -8.354 2.968 7.444 1.00 0.00 O ATOM 468 CB ARG A 36 -10.394 2.263 4.966 1.00 0.00 C ATOM 469 CG ARG A 36 -11.378 1.377 4.220 1.00 0.00 C ATOM 470 CD ARG A 36 -12.730 2.056 4.063 1.00 0.00 C ATOM 471 NE ARG A 36 -13.803 1.293 4.695 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.941 1.834 5.113 1.00 0.00 C ATOM 473 NH1 ARG A 36 -15.154 3.134 4.968 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.870 1.073 5.679 1.00 0.00 N ATOM 0 H ARG A 36 -10.324 1.673 7.818 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.054 0.635 5.382 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.949 3.005 5.539 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.788 2.807 4.242 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.976 1.132 3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.502 0.436 4.757 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.688 3.053 4.501 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.951 2.183 3.003 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.671 0.290 4.822 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.442 3.722 4.534 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.029 3.546 5.290 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.710 0.072 5.793 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.744 1.489 6.000 1.00 0.00 H new ATOM 485 N PHE A 37 -7.299 2.498 5.514 1.00 0.00 N ATOM 486 CA PHE A 37 -6.136 3.323 5.822 1.00 0.00 C ATOM 487 C PHE A 37 -5.623 4.029 4.570 1.00 0.00 C ATOM 488 O PHE A 37 -6.087 3.766 3.461 1.00 0.00 O ATOM 489 CB PHE A 37 -5.024 2.466 6.430 1.00 0.00 C ATOM 490 CG PHE A 37 -5.272 2.092 7.863 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.103 1.030 8.183 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.673 2.802 8.892 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.333 0.683 9.500 1.00 0.00 C ATOM 494 CE2 PHE A 37 -4.898 2.460 10.211 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.731 1.399 10.516 1.00 0.00 C ATOM 0 H PHE A 37 -7.254 2.026 4.611 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.439 4.080 6.546 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.913 1.557 5.839 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.080 3.007 6.362 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.577 0.467 7.393 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.023 3.632 8.659 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.983 -0.147 9.735 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.424 3.020 11.003 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.910 1.131 11.547 1.00 0.00 H new ATOM 504 N CYS A 38 -4.663 4.928 4.757 1.00 0.00 N ATOM 505 CA CYS A 38 -4.086 5.674 3.645 1.00 0.00 C ATOM 506 C CYS A 38 -2.796 5.019 3.162 1.00 0.00 C ATOM 507 O CYS A 38 -2.234 4.158 3.839 1.00 0.00 O ATOM 508 CB CYS A 38 -3.811 7.120 4.063 1.00 0.00 C ATOM 509 SG CYS A 38 -2.462 7.302 5.274 1.00 0.00 S ATOM 0 H CYS A 38 -4.268 5.158 5.669 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.804 5.669 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.568 7.703 3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.722 7.544 4.484 1.00 0.00 H new ATOM 513 N GLU A 39 -2.332 5.433 1.988 1.00 0.00 N ATOM 514 CA GLU A 39 -1.109 4.885 1.413 1.00 0.00 C ATOM 515 C GLU A 39 -0.014 4.773 2.471 1.00 0.00 C ATOM 516 O GLU A 39 0.467 3.681 2.769 1.00 0.00 O ATOM 517 CB GLU A 39 -0.626 5.761 0.255 1.00 0.00 C ATOM 518 CG GLU A 39 -1.258 5.406 -1.081 1.00 0.00 C ATOM 519 CD GLU A 39 -0.590 6.109 -2.247 1.00 0.00 C ATOM 520 OE1 GLU A 39 -0.894 7.298 -2.477 1.00 0.00 O ATOM 521 OE2 GLU A 39 0.236 5.469 -2.930 1.00 0.00 O ATOM 0 H GLU A 39 -2.784 6.146 1.416 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.331 3.887 1.036 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.843 6.804 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.457 5.672 0.170 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.201 4.328 -1.231 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.315 5.670 -1.060 1.00 0.00 H new ATOM 526 N SER A 40 0.375 5.913 3.034 1.00 0.00 N ATOM 527 CA SER A 40 1.416 5.945 4.055 1.00 0.00 C ATOM 528 C SER A 40 1.136 4.916 5.147 1.00 0.00 C ATOM 529 O SER A 40 1.646 3.796 5.106 1.00 0.00 O ATOM 530 CB SER A 40 1.515 7.343 4.669 1.00 0.00 C ATOM 531 OG SER A 40 2.225 8.225 3.817 1.00 0.00 O ATOM 0 H SER A 40 -0.015 6.826 2.800 1.00 0.00 H new ATOM 0 HA SER A 40 2.365 5.697 3.580 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.514 7.735 4.851 1.00 0.00 H new ATOM 0 HB3 SER A 40 2.015 7.285 5.636 1.00 0.00 H new ATOM 0 HG SER A 40 2.273 9.112 4.231 1.00 0.00 H new ATOM 536 N CYS A 41 0.323 5.305 6.123 1.00 0.00 N ATOM 537 CA CYS A 41 -0.025 4.419 7.227 1.00 0.00 C ATOM 538 C CYS A 41 -0.112 2.971 6.756 1.00 0.00 C ATOM 539 O CYS A 41 0.478 2.075 7.358 1.00 0.00 O ATOM 540 CB CYS A 41 -1.355 4.845 7.851 1.00 0.00 C ATOM 541 SG CYS A 41 -1.341 6.523 8.561 1.00 0.00 S ATOM 0 H CYS A 41 -0.107 6.228 6.172 1.00 0.00 H new ATOM 0 HA CYS A 41 0.761 4.491 7.979 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.134 4.790 7.091 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.621 4.134 8.633 1.00 0.00 H new ATOM 545 N MET A 42 -0.852 2.750 5.674 1.00 0.00 N ATOM 546 CA MET A 42 -1.014 1.410 5.120 1.00 0.00 C ATOM 547 C MET A 42 0.339 0.740 4.912 1.00 0.00 C ATOM 548 O MET A 42 0.582 -0.358 5.412 1.00 0.00 O ATOM 549 CB MET A 42 -1.776 1.472 3.794 1.00 0.00 C ATOM 550 CG MET A 42 -1.742 0.169 3.013 1.00 0.00 C ATOM 551 SD MET A 42 -2.555 -1.184 3.882 1.00 0.00 S ATOM 552 CE MET A 42 -3.874 -0.306 4.717 1.00 0.00 C ATOM 0 H MET A 42 -1.348 3.481 5.164 1.00 0.00 H new ATOM 0 HA MET A 42 -1.587 0.816 5.832 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.814 1.740 3.993 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.354 2.266 3.178 1.00 0.00 H new ATOM 0 HG2 MET A 42 -2.224 0.317 2.047 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.706 -0.103 2.814 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.667 -1.006 4.981 1.00 0.00 H new ATOM 0 HE2 MET A 42 -3.485 0.160 5.622 1.00 0.00 H new ATOM 0 HE3 MET A 42 -4.274 0.463 4.056 1.00 0.00 H new ATOM 560 N ALA A 43 1.216 1.407 4.168 1.00 0.00 N ATOM 561 CA ALA A 43 2.546 0.875 3.895 1.00 0.00 C ATOM 562 C ALA A 43 3.319 0.639 5.188 1.00 0.00 C ATOM 563 O ALA A 43 4.177 -0.241 5.258 1.00 0.00 O ATOM 564 CB ALA A 43 3.315 1.820 2.984 1.00 0.00 C ATOM 0 H ALA A 43 1.030 2.316 3.744 1.00 0.00 H new ATOM 0 HA ALA A 43 2.430 -0.085 3.391 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.306 1.411 2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.778 1.935 2.043 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.413 2.792 3.467 1.00 0.00 H new ATOM 570 N ALA A 44 3.011 1.431 6.209 1.00 0.00 N ATOM 571 CA ALA A 44 3.677 1.307 7.500 1.00 0.00 C ATOM 572 C ALA A 44 3.295 0.002 8.191 1.00 0.00 C ATOM 573 O ALA A 44 4.159 -0.809 8.528 1.00 0.00 O ATOM 574 CB ALA A 44 3.333 2.495 8.387 1.00 0.00 C ATOM 0 H ALA A 44 2.305 2.166 6.168 1.00 0.00 H new ATOM 0 HA ALA A 44 4.753 1.295 7.327 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.837 2.390 9.348 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.660 3.416 7.905 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.255 2.531 8.545 1.00 0.00 H new ATOM 580 N LEU A 45 1.999 -0.195 8.400 1.00 0.00 N ATOM 581 CA LEU A 45 1.502 -1.403 9.051 1.00 0.00 C ATOM 582 C LEU A 45 2.023 -2.653 8.349 1.00 0.00 C ATOM 583 O LEU A 45 2.644 -3.515 8.972 1.00 0.00 O ATOM 584 CB LEU A 45 -0.027 -1.409 9.061 1.00 0.00 C ATOM 585 CG LEU A 45 -0.700 -0.146 9.597 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.210 -0.240 9.445 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.323 0.082 11.054 1.00 0.00 C ATOM 0 H LEU A 45 1.272 0.466 8.128 1.00 0.00 H new ATOM 0 HA LEU A 45 1.865 -1.408 10.079 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.376 -1.578 8.042 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.363 -2.257 9.658 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.349 0.705 9.013 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.672 0.668 9.832 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.463 -0.355 8.391 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.579 -1.101 10.003 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.811 0.986 11.419 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.645 -0.771 11.651 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.758 0.195 11.137 1.00 0.00 H new ATOM 598 N LEU A 46 1.769 -2.744 7.048 1.00 0.00 N ATOM 599 CA LEU A 46 2.215 -3.889 6.260 1.00 0.00 C ATOM 600 C LEU A 46 3.701 -4.153 6.475 1.00 0.00 C ATOM 601 O LEU A 46 4.157 -5.292 6.396 1.00 0.00 O ATOM 602 CB LEU A 46 1.936 -3.649 4.775 1.00 0.00 C ATOM 603 CG LEU A 46 0.493 -3.301 4.410 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.407 -2.819 2.970 1.00 0.00 C ATOM 605 CD2 LEU A 46 -0.417 -4.502 4.628 1.00 0.00 C ATOM 0 H LEU A 46 1.257 -2.040 6.517 1.00 0.00 H new ATOM 0 HA LEU A 46 1.659 -4.766 6.591 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.581 -2.841 4.431 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.223 -4.544 4.223 1.00 0.00 H new ATOM 0 HG LEU A 46 0.159 -2.494 5.062 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.628 -2.576 2.729 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.027 -1.931 2.846 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.761 -3.604 2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.440 -4.236 4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.084 -5.330 4.002 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.380 -4.802 5.675 1.00 0.00 H new ATOM 616 N SER A 47 4.452 -3.089 6.749 1.00 0.00 N ATOM 617 CA SER A 47 5.887 -3.206 6.974 1.00 0.00 C ATOM 618 C SER A 47 6.193 -3.376 8.458 1.00 0.00 C ATOM 619 O SER A 47 7.276 -3.023 8.926 1.00 0.00 O ATOM 620 CB SER A 47 6.612 -1.972 6.431 1.00 0.00 C ATOM 621 OG SER A 47 7.957 -2.274 6.104 1.00 0.00 O ATOM 0 H SER A 47 4.090 -2.138 6.820 1.00 0.00 H new ATOM 0 HA SER A 47 6.241 -4.090 6.444 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.094 -1.602 5.547 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.585 -1.174 7.173 1.00 0.00 H new ATOM 0 HG SER A 47 8.401 -2.673 6.881 1.00 0.00 H new ATOM 626 N SER A 48 5.230 -3.920 9.196 1.00 0.00 N ATOM 627 CA SER A 48 5.392 -4.135 10.628 1.00 0.00 C ATOM 628 C SER A 48 5.536 -5.621 10.943 1.00 0.00 C ATOM 629 O SER A 48 5.420 -6.037 12.096 1.00 0.00 O ATOM 630 CB SER A 48 4.201 -3.553 11.392 1.00 0.00 C ATOM 631 OG SER A 48 4.416 -3.607 12.791 1.00 0.00 O ATOM 0 H SER A 48 4.329 -4.220 8.824 1.00 0.00 H new ATOM 0 HA SER A 48 6.302 -3.625 10.945 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.039 -2.520 11.086 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.297 -4.107 11.138 1.00 0.00 H new ATOM 0 HG SER A 48 4.862 -4.449 13.021 1.00 0.00 H new ATOM 636 N SER A 49 5.789 -6.416 9.908 1.00 0.00 N ATOM 637 CA SER A 49 5.944 -7.858 10.071 1.00 0.00 C ATOM 638 C SER A 49 4.591 -8.528 10.287 1.00 0.00 C ATOM 639 O SER A 49 4.197 -9.414 9.528 1.00 0.00 O ATOM 640 CB SER A 49 6.869 -8.161 11.251 1.00 0.00 C ATOM 641 OG SER A 49 7.920 -9.030 10.863 1.00 0.00 O ATOM 0 H SER A 49 5.891 -6.087 8.948 1.00 0.00 H new ATOM 0 HA SER A 49 6.387 -8.257 9.158 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.286 -7.231 11.639 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.296 -8.616 12.059 1.00 0.00 H new ATOM 0 HG SER A 49 8.499 -9.208 11.634 1.00 0.00 H new ATOM 646 N SER A 50 3.883 -8.100 11.327 1.00 0.00 N ATOM 647 CA SER A 50 2.575 -8.660 11.645 1.00 0.00 C ATOM 648 C SER A 50 1.494 -7.585 11.591 1.00 0.00 C ATOM 649 O SER A 50 0.946 -7.168 12.612 1.00 0.00 O ATOM 650 CB SER A 50 2.598 -9.307 13.031 1.00 0.00 C ATOM 651 OG SER A 50 1.913 -10.548 13.028 1.00 0.00 O ATOM 0 H SER A 50 4.194 -7.367 11.964 1.00 0.00 H new ATOM 0 HA SER A 50 2.342 -9.421 10.900 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.630 -9.459 13.347 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.138 -8.636 13.756 1.00 0.00 H new ATOM 0 HG SER A 50 1.944 -10.941 13.925 1.00 0.00 H new ATOM 656 N PRO A 51 1.181 -7.124 10.372 1.00 0.00 N ATOM 657 CA PRO A 51 0.162 -6.091 10.153 1.00 0.00 C ATOM 658 C PRO A 51 -1.248 -6.600 10.432 1.00 0.00 C ATOM 659 O PRO A 51 -1.694 -7.581 9.838 1.00 0.00 O ATOM 660 CB PRO A 51 0.323 -5.744 8.671 1.00 0.00 C ATOM 661 CG PRO A 51 0.912 -6.966 8.056 1.00 0.00 C ATOM 662 CD PRO A 51 1.793 -7.576 9.111 1.00 0.00 C ATOM 0 HA PRO A 51 0.293 -5.240 10.821 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.636 -5.495 8.216 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.974 -4.880 8.535 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.132 -7.663 7.748 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.487 -6.716 7.164 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.810 -8.664 9.040 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.824 -7.234 9.020 1.00 0.00 H new ATOM 667 N LYS A 52 -1.946 -5.925 11.340 1.00 0.00 N ATOM 668 CA LYS A 52 -3.307 -6.307 11.697 1.00 0.00 C ATOM 669 C LYS A 52 -4.301 -5.225 11.286 1.00 0.00 C ATOM 670 O LYS A 52 -5.083 -5.408 10.354 1.00 0.00 O ATOM 671 CB LYS A 52 -3.408 -6.562 13.202 1.00 0.00 C ATOM 672 CG LYS A 52 -2.188 -7.254 13.786 1.00 0.00 C ATOM 673 CD LYS A 52 -2.022 -6.939 15.262 1.00 0.00 C ATOM 674 CE LYS A 52 -0.555 -6.927 15.668 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.346 -7.534 17.011 1.00 0.00 N ATOM 0 H LYS A 52 -1.591 -5.111 11.842 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.553 -7.224 11.162 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.555 -5.611 13.714 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.290 -7.171 13.400 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.281 -8.332 13.651 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.296 -6.940 13.244 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.469 -5.969 15.481 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.559 -7.679 15.856 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.031 -7.472 14.928 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.188 -5.901 15.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.666 -7.507 17.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.885 -6.999 17.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.673 -8.521 17.000 1.00 0.00 H new ATOM 685 N CYS A 53 -4.263 -4.096 11.987 1.00 0.00 N ATOM 686 CA CYS A 53 -5.159 -2.984 11.695 1.00 0.00 C ATOM 687 C CYS A 53 -5.292 -2.062 12.903 1.00 0.00 C ATOM 688 O CYS A 53 -6.105 -2.303 13.797 1.00 0.00 O ATOM 689 CB CYS A 53 -6.536 -3.506 11.283 1.00 0.00 C ATOM 690 SG CYS A 53 -7.888 -2.306 11.518 1.00 0.00 S ATOM 0 H CYS A 53 -3.621 -3.928 12.761 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.733 -2.413 10.870 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.503 -3.799 10.234 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.759 -4.405 11.858 1.00 0.00 H new ATOM 694 N THR A 54 -4.489 -1.002 12.925 1.00 0.00 N ATOM 695 CA THR A 54 -4.517 -0.044 14.022 1.00 0.00 C ATOM 696 C THR A 54 -5.921 0.090 14.601 1.00 0.00 C ATOM 697 O THR A 54 -6.093 0.229 15.811 1.00 0.00 O ATOM 698 CB THR A 54 -4.027 1.344 13.569 1.00 0.00 C ATOM 699 OG1 THR A 54 -2.813 1.681 14.249 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.081 2.406 13.843 1.00 0.00 C ATOM 0 H THR A 54 -3.811 -0.786 12.194 1.00 0.00 H new ATOM 0 HA THR A 54 -3.845 -0.426 14.791 1.00 0.00 H new ATOM 0 HB THR A 54 -3.842 1.307 12.495 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.012 2.287 14.993 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.712 3.378 13.515 1.00 0.00 H new ATOM 0 HG22 THR A 54 -5.994 2.162 13.299 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.293 2.441 14.912 1.00 0.00 H new ATOM 708 N ALA A 55 -6.922 0.045 13.728 1.00 0.00 N ATOM 709 CA ALA A 55 -8.312 0.158 14.153 1.00 0.00 C ATOM 710 C ALA A 55 -8.644 -0.873 15.226 1.00 0.00 C ATOM 711 O ALA A 55 -8.753 -0.542 16.408 1.00 0.00 O ATOM 712 CB ALA A 55 -9.243 0.000 12.961 1.00 0.00 C ATOM 0 H ALA A 55 -6.796 -0.069 12.722 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.455 1.150 14.583 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.277 0.087 13.293 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.031 0.778 12.228 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.089 -0.978 12.506 1.00 0.00 H new ATOM 718 N CYS A 56 -8.802 -2.124 14.809 1.00 0.00 N ATOM 719 CA CYS A 56 -9.122 -3.205 15.734 1.00 0.00 C ATOM 720 C CYS A 56 -7.983 -4.218 15.802 1.00 0.00 C ATOM 721 O CYS A 56 -7.833 -4.931 16.794 1.00 0.00 O ATOM 722 CB CYS A 56 -10.415 -3.903 15.308 1.00 0.00 C ATOM 723 SG CYS A 56 -10.374 -4.572 13.613 1.00 0.00 S ATOM 0 H CYS A 56 -8.714 -2.415 13.835 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.260 -2.773 16.725 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.623 -4.716 16.003 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.241 -3.196 15.389 1.00 0.00 H new ATOM 727 N GLN A 57 -7.183 -4.273 14.743 1.00 0.00 N ATOM 728 CA GLN A 57 -6.058 -5.199 14.683 1.00 0.00 C ATOM 729 C GLN A 57 -6.511 -6.577 14.214 1.00 0.00 C ATOM 730 O GLN A 57 -6.921 -7.413 15.019 1.00 0.00 O ATOM 731 CB GLN A 57 -5.387 -5.308 16.053 1.00 0.00 C ATOM 732 CG GLN A 57 -5.342 -3.994 16.815 1.00 0.00 C ATOM 733 CD GLN A 57 -3.952 -3.657 17.318 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.469 -4.248 18.284 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.300 -2.703 16.663 1.00 0.00 N ATOM 0 H GLN A 57 -7.292 -3.688 13.915 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.338 -4.810 13.963 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -5.920 -6.047 16.651 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.370 -5.677 15.922 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.694 -3.191 16.168 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -6.028 -4.045 17.661 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.739 -2.239 15.867 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.361 -2.434 16.956 1.00 0.00 H new ATOM 742 N GLU A 58 -6.434 -6.807 12.907 1.00 0.00 N ATOM 743 CA GLU A 58 -6.838 -8.084 12.332 1.00 0.00 C ATOM 744 C GLU A 58 -5.772 -8.612 11.375 1.00 0.00 C ATOM 745 O GLU A 58 -5.005 -9.511 11.718 1.00 0.00 O ATOM 746 CB GLU A 58 -8.172 -7.939 11.596 1.00 0.00 C ATOM 747 CG GLU A 58 -8.436 -9.045 10.589 1.00 0.00 C ATOM 748 CD GLU A 58 -9.800 -9.682 10.767 1.00 0.00 C ATOM 749 OE1 GLU A 58 -10.646 -9.088 11.468 1.00 0.00 O ATOM 750 OE2 GLU A 58 -10.023 -10.775 10.204 1.00 0.00 O ATOM 0 H GLU A 58 -6.096 -6.126 12.227 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.957 -8.798 13.147 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.981 -7.924 12.327 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.190 -6.979 11.081 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -8.357 -8.639 9.580 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -7.666 -9.811 10.686 1.00 0.00 H new ATOM 755 N SER A 59 -5.732 -8.046 10.174 1.00 0.00 N ATOM 756 CA SER A 59 -4.764 -8.461 9.164 1.00 0.00 C ATOM 757 C SER A 59 -4.755 -7.490 7.989 1.00 0.00 C ATOM 758 O SER A 59 -5.807 -7.083 7.497 1.00 0.00 O ATOM 759 CB SER A 59 -5.083 -9.875 8.672 1.00 0.00 C ATOM 760 OG SER A 59 -6.279 -9.891 7.912 1.00 0.00 O ATOM 0 H SER A 59 -6.358 -7.298 9.875 1.00 0.00 H new ATOM 0 HA SER A 59 -3.775 -8.458 9.621 1.00 0.00 H new ATOM 0 HB2 SER A 59 -4.258 -10.248 8.065 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.181 -10.547 9.525 1.00 0.00 H new ATOM 0 HG SER A 59 -6.461 -10.805 7.607 1.00 0.00 H new ATOM 765 N ILE A 60 -3.558 -7.124 7.541 1.00 0.00 N ATOM 766 CA ILE A 60 -3.411 -6.202 6.422 1.00 0.00 C ATOM 767 C ILE A 60 -2.363 -6.701 5.433 1.00 0.00 C ATOM 768 O ILE A 60 -1.192 -6.858 5.779 1.00 0.00 O ATOM 769 CB ILE A 60 -3.017 -4.792 6.902 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.422 -4.596 8.364 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.663 -3.734 6.021 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.854 -3.339 8.986 1.00 0.00 C ATOM 0 H ILE A 60 -2.677 -7.452 7.936 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.380 -6.151 5.926 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.935 -4.687 6.828 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.510 -4.565 8.430 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.092 -5.459 8.943 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.376 -2.743 6.372 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.330 -3.865 4.991 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.747 -3.835 6.067 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.183 -3.266 10.023 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.765 -3.376 8.952 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.205 -2.468 8.432 1.00 0.00 H new ATOM 783 N VAL A 61 -2.792 -6.948 4.199 1.00 0.00 N ATOM 784 CA VAL A 61 -1.890 -7.426 3.157 1.00 0.00 C ATOM 785 C VAL A 61 -2.188 -6.754 1.821 1.00 0.00 C ATOM 786 O VAL A 61 -3.325 -6.769 1.347 1.00 0.00 O ATOM 787 CB VAL A 61 -1.991 -8.953 2.986 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.139 -9.416 1.815 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.579 -9.661 4.268 1.00 0.00 C ATOM 0 H VAL A 61 -3.758 -6.825 3.896 1.00 0.00 H new ATOM 0 HA VAL A 61 -0.878 -7.169 3.471 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.029 -9.210 2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.223 -10.498 1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.485 -8.934 0.900 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.098 -9.149 1.994 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.656 -10.739 4.129 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.550 -9.400 4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.235 -9.352 5.081 1.00 0.00 H new ATOM 799 N LYS A 62 -1.161 -6.166 1.219 1.00 0.00 N ATOM 800 CA LYS A 62 -1.310 -5.490 -0.065 1.00 0.00 C ATOM 801 C LYS A 62 -2.073 -6.365 -1.054 1.00 0.00 C ATOM 802 O LYS A 62 -2.958 -5.887 -1.765 1.00 0.00 O ATOM 803 CB LYS A 62 0.063 -5.131 -0.638 1.00 0.00 C ATOM 804 CG LYS A 62 1.033 -6.299 -0.671 1.00 0.00 C ATOM 805 CD LYS A 62 2.476 -5.825 -0.721 1.00 0.00 C ATOM 806 CE LYS A 62 2.807 -5.186 -2.061 1.00 0.00 C ATOM 807 NZ LYS A 62 4.207 -5.466 -2.478 1.00 0.00 N ATOM 0 H LYS A 62 -0.215 -6.143 1.600 1.00 0.00 H new ATOM 0 HA LYS A 62 -1.879 -4.575 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.064 -4.747 -1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.496 -4.327 -0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.884 -6.922 0.211 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.824 -6.922 -1.540 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.652 -5.106 0.079 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.143 -6.668 -0.544 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.120 -5.559 -2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.656 -4.108 -1.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.393 -5.013 -3.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.864 -5.088 -1.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.345 -6.493 -2.564 1.00 0.00 H new ATOM 817 N ASP A 63 -1.726 -7.646 -1.094 1.00 0.00 N ATOM 818 CA ASP A 63 -2.381 -8.588 -1.995 1.00 0.00 C ATOM 819 C ASP A 63 -3.840 -8.793 -1.600 1.00 0.00 C ATOM 820 O ASP A 63 -4.704 -8.989 -2.455 1.00 0.00 O ATOM 821 CB ASP A 63 -1.644 -9.929 -1.989 1.00 0.00 C ATOM 822 CG ASP A 63 -0.164 -9.775 -1.699 1.00 0.00 C ATOM 823 OD1 ASP A 63 0.187 -9.523 -0.527 1.00 0.00 O ATOM 824 OD2 ASP A 63 0.643 -9.906 -2.642 1.00 0.00 O ATOM 0 H ASP A 63 -0.995 -8.057 -0.513 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.351 -8.171 -3.002 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.092 -10.583 -1.241 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.773 -10.416 -2.956 1.00 0.00 H new ATOM 828 N LYS A 64 -4.107 -8.749 -0.299 1.00 0.00 N ATOM 829 CA LYS A 64 -5.461 -8.929 0.211 1.00 0.00 C ATOM 830 C LYS A 64 -6.179 -7.590 0.336 1.00 0.00 C ATOM 831 O LYS A 64 -7.345 -7.533 0.726 1.00 0.00 O ATOM 832 CB LYS A 64 -5.427 -9.630 1.570 1.00 0.00 C ATOM 833 CG LYS A 64 -4.615 -10.915 1.572 1.00 0.00 C ATOM 834 CD LYS A 64 -5.366 -12.050 0.897 1.00 0.00 C ATOM 835 CE LYS A 64 -4.790 -13.405 1.280 1.00 0.00 C ATOM 836 NZ LYS A 64 -5.839 -14.328 1.795 1.00 0.00 N ATOM 0 H LYS A 64 -3.403 -8.590 0.422 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.009 -9.550 -0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.012 -8.947 2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.448 -9.855 1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.668 -10.749 1.059 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.377 -11.195 2.598 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.419 -12.009 1.177 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.319 -11.926 -0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.307 -13.853 0.412 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.020 -13.271 2.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.406 -15.240 2.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.283 -13.913 2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.561 -14.477 1.061 1.00 0.00 H new ATOM 846 N VAL A 65 -5.475 -6.513 0.000 1.00 0.00 N ATOM 847 CA VAL A 65 -6.046 -5.173 0.073 1.00 0.00 C ATOM 848 C VAL A 65 -6.690 -4.779 -1.251 1.00 0.00 C ATOM 849 O VAL A 65 -6.279 -5.239 -2.317 1.00 0.00 O ATOM 850 CB VAL A 65 -4.978 -4.127 0.444 1.00 0.00 C ATOM 851 CG1 VAL A 65 -4.913 -3.032 -0.611 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.263 -3.539 1.818 1.00 0.00 C ATOM 0 H VAL A 65 -4.509 -6.543 -0.325 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.808 -5.195 0.852 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.007 -4.621 0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.153 -2.302 -0.332 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.658 -3.471 -1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.882 -2.538 -0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.499 -2.802 2.064 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.242 -3.059 1.812 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.253 -4.334 2.563 1.00 0.00 H new ATOM 862 N PHE A 66 -7.703 -3.921 -1.177 1.00 0.00 N ATOM 863 CA PHE A 66 -8.405 -3.463 -2.371 1.00 0.00 C ATOM 864 C PHE A 66 -7.767 -2.193 -2.925 1.00 0.00 C ATOM 865 O PHE A 66 -7.808 -1.158 -2.260 1.00 0.00 O ATOM 866 CB PHE A 66 -9.881 -3.209 -2.054 1.00 0.00 C ATOM 867 CG PHE A 66 -10.733 -4.443 -2.134 1.00 0.00 C ATOM 868 CD1 PHE A 66 -10.412 -5.571 -1.397 1.00 0.00 C ATOM 869 CD2 PHE A 66 -11.853 -4.475 -2.948 1.00 0.00 C ATOM 870 CE1 PHE A 66 -11.195 -6.708 -1.470 1.00 0.00 C ATOM 871 CE2 PHE A 66 -12.639 -5.609 -3.025 1.00 0.00 C ATOM 872 CZ PHE A 66 -12.310 -6.727 -2.284 1.00 0.00 C ATOM 0 H PHE A 66 -8.056 -3.529 -0.304 1.00 0.00 H new ATOM 0 HA PHE A 66 -8.331 -4.245 -3.127 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -9.962 -2.786 -1.053 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -10.270 -2.463 -2.747 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -9.541 -5.562 -0.759 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -12.115 -3.603 -3.529 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -10.935 -7.581 -0.890 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -13.510 -5.621 -3.664 1.00 0.00 H new ATOM 0 HZ PHE A 66 -12.923 -7.614 -2.341 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.195 7.499 7.497 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -9.983 -3.307 11.871 1.00 0.00 ZN