USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=19 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+ -150:sc= -0.226! (180deg=-0.528) USER MOD Set 1.2: A 54 THR OG1 : rot -90:sc= 0.35 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= -0.054 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -83:sc= 1.17 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.167 USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00949) 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= -3.9! C(o=-3.9!,f=-2.8!) USER MOD Single : A 26 CYS SG : rot -24:sc=0.000898 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0107 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -5.91! C(o=-5.9!,f=-8.7!) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.08 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 177:sc= -8.23! (180deg=-8.65!) USER MOD Single : A 47 SER OG : rot -55:sc= 0.0599 USER MOD Single : A 48 SER OG : rot -49:sc= 0.39 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 60:sc= 1.15 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= -0.017 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 -48.475 -6.796 -1.976 1.00 0.00 N ATOM 2 CA GLY A 1 -48.751 -7.287 -3.313 1.00 0.00 C ATOM 3 C GLY A 1 -47.486 -7.552 -4.106 1.00 0.00 C ATOM 4 O GLY A 1 -47.070 -8.700 -4.260 1.00 0.00 O ATOM 0 H1 GLY A 1 -49.371 -6.630 -1.475 1.00 0.00 H new ATOM 0 H2 GLY A 1 -47.913 -7.500 -1.457 1.00 0.00 H new ATOM 0 H3 GLY A 1 -47.942 -5.905 -2.037 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -49.333 -8.206 -3.246 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -49.364 -6.559 -3.845 1.00 0.00 H new ATOM 8 N SER A 2 -46.873 -6.486 -4.612 1.00 0.00 N ATOM 9 CA SER A 2 -45.651 -6.609 -5.398 1.00 0.00 C ATOM 10 C SER A 2 -44.905 -5.280 -5.453 1.00 0.00 C ATOM 11 O SER A 2 -45.510 -4.222 -5.632 1.00 0.00 O ATOM 12 CB SER A 2 -45.977 -7.083 -6.815 1.00 0.00 C ATOM 13 OG SER A 2 -45.351 -8.323 -7.096 1.00 0.00 O ATOM 0 H SER A 2 -47.203 -5.528 -4.492 1.00 0.00 H new ATOM 0 HA SER A 2 -45.010 -7.346 -4.915 1.00 0.00 H new ATOM 0 HB2 SER A 2 -47.056 -7.183 -6.929 1.00 0.00 H new ATOM 0 HB3 SER A 2 -45.649 -6.335 -7.536 1.00 0.00 H new ATOM 0 HG SER A 2 -45.577 -8.604 -8.007 1.00 0.00 H new ATOM 18 N SER A 3 -43.587 -5.342 -5.299 1.00 0.00 N ATOM 19 CA SER A 3 -42.756 -4.142 -5.327 1.00 0.00 C ATOM 20 C SER A 3 -42.320 -3.818 -6.752 1.00 0.00 C ATOM 21 O SER A 3 -42.671 -4.523 -7.697 1.00 0.00 O ATOM 22 CB SER A 3 -41.527 -4.327 -4.434 1.00 0.00 C ATOM 23 OG SER A 3 -40.379 -4.637 -5.205 1.00 0.00 O ATOM 0 H SER A 3 -43.070 -6.209 -5.154 1.00 0.00 H new ATOM 0 HA SER A 3 -43.349 -3.309 -4.949 1.00 0.00 H new ATOM 0 HB2 SER A 3 -41.349 -3.417 -3.861 1.00 0.00 H new ATOM 0 HB3 SER A 3 -41.713 -5.125 -3.715 1.00 0.00 H new ATOM 0 HG SER A 3 -39.607 -4.749 -4.612 1.00 0.00 H new ATOM 28 N GLY A 4 -41.551 -2.743 -6.898 1.00 0.00 N ATOM 29 CA GLY A 4 -41.079 -2.342 -8.211 1.00 0.00 C ATOM 30 C GLY A 4 -40.516 -0.935 -8.220 1.00 0.00 C ATOM 31 O GLY A 4 -39.449 -0.682 -7.661 1.00 0.00 O ATOM 0 H GLY A 4 -41.247 -2.143 -6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -40.311 -3.039 -8.546 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -41.901 -2.406 -8.924 1.00 0.00 H new ATOM 35 N SER A 5 -41.234 -0.016 -8.857 1.00 0.00 N ATOM 36 CA SER A 5 -40.798 1.373 -8.942 1.00 0.00 C ATOM 37 C SER A 5 -40.087 1.798 -7.659 1.00 0.00 C ATOM 38 O SER A 5 -40.727 2.089 -6.649 1.00 0.00 O ATOM 39 CB SER A 5 -41.994 2.291 -9.203 1.00 0.00 C ATOM 40 OG SER A 5 -41.726 3.186 -10.268 1.00 0.00 O ATOM 0 H SER A 5 -42.121 -0.208 -9.322 1.00 0.00 H new ATOM 0 HA SER A 5 -40.097 1.458 -9.772 1.00 0.00 H new ATOM 0 HB2 SER A 5 -42.872 1.691 -9.440 1.00 0.00 H new ATOM 0 HB3 SER A 5 -42.228 2.855 -8.300 1.00 0.00 H new ATOM 0 HG SER A 5 -42.506 3.761 -10.416 1.00 0.00 H new ATOM 45 N SER A 6 -38.760 1.831 -7.710 1.00 0.00 N ATOM 46 CA SER A 6 -37.960 2.216 -6.552 1.00 0.00 C ATOM 47 C SER A 6 -36.518 2.503 -6.960 1.00 0.00 C ATOM 48 O SER A 6 -35.714 1.587 -7.122 1.00 0.00 O ATOM 49 CB SER A 6 -37.994 1.112 -5.493 1.00 0.00 C ATOM 50 OG SER A 6 -37.499 -0.110 -6.014 1.00 0.00 O ATOM 0 H SER A 6 -38.215 1.596 -8.540 1.00 0.00 H new ATOM 0 HA SER A 6 -38.388 3.126 -6.131 1.00 0.00 H new ATOM 0 HB2 SER A 6 -37.398 1.412 -4.631 1.00 0.00 H new ATOM 0 HB3 SER A 6 -39.016 0.973 -5.140 1.00 0.00 H new ATOM 0 HG SER A 6 -38.213 -0.570 -6.503 1.00 0.00 H new ATOM 55 N GLY A 7 -36.199 3.783 -7.123 1.00 0.00 N ATOM 56 CA GLY A 7 -34.855 4.170 -7.510 1.00 0.00 C ATOM 57 C GLY A 7 -34.468 5.535 -6.976 1.00 0.00 C ATOM 58 O GLY A 7 -35.322 6.296 -6.519 1.00 0.00 O ATOM 0 H GLY A 7 -36.848 4.559 -6.994 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -34.147 3.426 -7.145 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -34.780 4.174 -8.597 1.00 0.00 H new ATOM 62 N PHE A 8 -33.178 5.847 -7.033 1.00 0.00 N ATOM 63 CA PHE A 8 -32.679 7.129 -6.549 1.00 0.00 C ATOM 64 C PHE A 8 -32.639 8.157 -7.676 1.00 0.00 C ATOM 65 O PHE A 8 -32.467 7.807 -8.844 1.00 0.00 O ATOM 66 CB PHE A 8 -31.282 6.962 -5.946 1.00 0.00 C ATOM 67 CG PHE A 8 -31.263 6.119 -4.703 1.00 0.00 C ATOM 68 CD1 PHE A 8 -31.733 6.625 -3.500 1.00 0.00 C ATOM 69 CD2 PHE A 8 -30.777 4.823 -4.735 1.00 0.00 C ATOM 70 CE1 PHE A 8 -31.716 5.852 -2.355 1.00 0.00 C ATOM 71 CE2 PHE A 8 -30.758 4.045 -3.593 1.00 0.00 C ATOM 72 CZ PHE A 8 -31.229 4.560 -2.401 1.00 0.00 C ATOM 0 H PHE A 8 -32.459 5.230 -7.410 1.00 0.00 H new ATOM 0 HA PHE A 8 -33.360 7.488 -5.777 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -30.625 6.512 -6.690 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -30.875 7.946 -5.714 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -32.116 7.634 -3.458 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -30.408 4.415 -5.664 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -32.083 6.258 -1.424 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -30.375 3.036 -3.632 1.00 0.00 H new ATOM 0 HZ PHE A 8 -31.217 3.954 -1.507 1.00 0.00 H new ATOM 81 N VAL A 9 -32.799 9.426 -7.317 1.00 0.00 N ATOM 82 CA VAL A 9 -32.781 10.506 -8.297 1.00 0.00 C ATOM 83 C VAL A 9 -31.951 11.684 -7.800 1.00 0.00 C ATOM 84 O VAL A 9 -32.135 12.819 -8.242 1.00 0.00 O ATOM 85 CB VAL A 9 -34.205 10.996 -8.619 1.00 0.00 C ATOM 86 CG1 VAL A 9 -34.781 11.773 -7.446 1.00 0.00 C ATOM 87 CG2 VAL A 9 -34.203 11.842 -9.883 1.00 0.00 C ATOM 0 H VAL A 9 -32.943 9.732 -6.355 1.00 0.00 H new ATOM 0 HA VAL A 9 -32.330 10.103 -9.204 1.00 0.00 H new ATOM 0 HB VAL A 9 -34.840 10.127 -8.793 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -35.788 12.111 -7.693 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -34.819 11.130 -6.567 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -34.150 12.636 -7.236 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -35.217 12.180 -10.096 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -33.555 12.707 -9.741 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -33.836 11.246 -10.719 1.00 0.00 H new ATOM 97 N LYS A 10 -31.035 11.409 -6.878 1.00 0.00 N ATOM 98 CA LYS A 10 -30.173 12.445 -6.321 1.00 0.00 C ATOM 99 C LYS A 10 -28.742 11.941 -6.173 1.00 0.00 C ATOM 100 O LYS A 10 -28.510 10.753 -5.948 1.00 0.00 O ATOM 101 CB LYS A 10 -30.706 12.904 -4.960 1.00 0.00 C ATOM 102 CG LYS A 10 -31.940 13.785 -5.057 1.00 0.00 C ATOM 103 CD LYS A 10 -32.739 13.770 -3.764 1.00 0.00 C ATOM 104 CE LYS A 10 -32.191 14.771 -2.758 1.00 0.00 C ATOM 105 NZ LYS A 10 -31.495 14.096 -1.628 1.00 0.00 N ATOM 0 H LYS A 10 -30.870 10.476 -6.500 1.00 0.00 H new ATOM 0 HA LYS A 10 -30.173 13.290 -7.009 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -30.942 12.027 -4.357 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -29.921 13.449 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -31.641 14.807 -5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -32.569 13.442 -5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -33.783 14.001 -3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -32.716 12.769 -3.333 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -31.499 15.448 -3.259 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -33.007 15.380 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -31.136 14.812 -0.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -32.162 13.469 -1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -30.700 13.535 -1.995 1.00 0.00 H new ATOM 115 N THR A 11 -27.782 12.852 -6.301 1.00 0.00 N ATOM 116 CA THR A 11 -26.373 12.501 -6.181 1.00 0.00 C ATOM 117 C THR A 11 -26.091 11.803 -4.855 1.00 0.00 C ATOM 118 O THR A 11 -26.962 11.716 -3.990 1.00 0.00 O ATOM 119 CB THR A 11 -25.472 13.744 -6.296 1.00 0.00 C ATOM 120 OG1 THR A 11 -26.274 14.931 -6.322 1.00 0.00 O ATOM 121 CG2 THR A 11 -24.615 13.678 -7.551 1.00 0.00 C ATOM 0 H THR A 11 -27.956 13.840 -6.488 1.00 0.00 H new ATOM 0 HA THR A 11 -26.146 11.821 -7.002 1.00 0.00 H new ATOM 0 HB THR A 11 -24.814 13.769 -5.427 1.00 0.00 H new ATOM 0 HG1 THR A 11 -25.693 15.717 -6.394 1.00 0.00 H new ATOM 0 HG21 THR A 11 -23.987 14.567 -7.610 1.00 0.00 H new ATOM 0 HG22 THR A 11 -23.984 12.790 -7.514 1.00 0.00 H new ATOM 0 HG23 THR A 11 -25.259 13.630 -8.429 1.00 0.00 H new ATOM 129 N VAL A 12 -24.867 11.307 -4.702 1.00 0.00 N ATOM 130 CA VAL A 12 -24.470 10.618 -3.480 1.00 0.00 C ATOM 131 C VAL A 12 -23.116 11.114 -2.985 1.00 0.00 C ATOM 132 O VAL A 12 -22.070 10.657 -3.447 1.00 0.00 O ATOM 133 CB VAL A 12 -24.399 9.094 -3.692 1.00 0.00 C ATOM 134 CG1 VAL A 12 -23.877 8.404 -2.441 1.00 0.00 C ATOM 135 CG2 VAL A 12 -25.764 8.548 -4.082 1.00 0.00 C ATOM 0 H VAL A 12 -24.134 11.370 -5.409 1.00 0.00 H new ATOM 0 HA VAL A 12 -25.231 10.838 -2.731 1.00 0.00 H new ATOM 0 HB VAL A 12 -23.704 8.889 -4.506 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -23.834 7.328 -2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -22.878 8.775 -2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -24.544 8.613 -1.605 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -25.696 7.470 -4.228 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -26.482 8.763 -3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -26.094 9.020 -5.008 1.00 0.00 H new ATOM 145 N GLU A 13 -23.143 12.051 -2.042 1.00 0.00 N ATOM 146 CA GLU A 13 -21.917 12.609 -1.486 1.00 0.00 C ATOM 147 C GLU A 13 -21.388 11.737 -0.350 1.00 0.00 C ATOM 148 O GLU A 13 -22.044 11.574 0.678 1.00 0.00 O ATOM 149 CB GLU A 13 -22.162 14.032 -0.978 1.00 0.00 C ATOM 150 CG GLU A 13 -22.897 14.914 -1.972 1.00 0.00 C ATOM 151 CD GLU A 13 -22.267 16.287 -2.110 1.00 0.00 C ATOM 152 OE1 GLU A 13 -21.090 16.361 -2.517 1.00 0.00 O ATOM 153 OE2 GLU A 13 -22.954 17.288 -1.812 1.00 0.00 O ATOM 0 H GLU A 13 -24.000 12.439 -1.648 1.00 0.00 H new ATOM 0 HA GLU A 13 -21.169 12.637 -2.279 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -22.736 13.985 -0.053 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -21.204 14.492 -0.735 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -22.910 14.425 -2.946 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -23.935 15.024 -1.657 1.00 0.00 H new ATOM 158 N ASP A 14 -20.199 11.178 -0.546 1.00 0.00 N ATOM 159 CA ASP A 14 -19.581 10.323 0.461 1.00 0.00 C ATOM 160 C ASP A 14 -18.129 10.023 0.102 1.00 0.00 C ATOM 161 O ASP A 14 -17.713 10.193 -1.045 1.00 0.00 O ATOM 162 CB ASP A 14 -20.365 9.016 0.601 1.00 0.00 C ATOM 163 CG ASP A 14 -20.475 8.264 -0.710 1.00 0.00 C ATOM 164 OD1 ASP A 14 -19.817 8.676 -1.688 1.00 0.00 O ATOM 165 OD2 ASP A 14 -21.221 7.263 -0.759 1.00 0.00 O ATOM 0 H ASP A 14 -19.644 11.301 -1.393 1.00 0.00 H new ATOM 0 HA ASP A 14 -19.599 10.853 1.413 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -19.878 8.381 1.341 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -21.365 9.234 0.977 1.00 0.00 H new ATOM 169 N LYS A 15 -17.361 9.577 1.089 1.00 0.00 N ATOM 170 CA LYS A 15 -15.954 9.253 0.879 1.00 0.00 C ATOM 171 C LYS A 15 -15.420 8.387 2.016 1.00 0.00 C ATOM 172 O LYS A 15 -16.143 8.070 2.961 1.00 0.00 O ATOM 173 CB LYS A 15 -15.125 10.534 0.767 1.00 0.00 C ATOM 174 CG LYS A 15 -15.716 11.708 1.529 1.00 0.00 C ATOM 175 CD LYS A 15 -15.764 11.436 3.023 1.00 0.00 C ATOM 176 CE LYS A 15 -15.715 12.726 3.827 1.00 0.00 C ATOM 177 NZ LYS A 15 -16.890 13.598 3.549 1.00 0.00 N ATOM 0 H LYS A 15 -17.689 9.431 2.044 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.871 8.692 -0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.119 10.340 1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.030 10.805 -0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -15.122 12.602 1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.722 11.911 1.163 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.676 10.890 3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.926 10.799 3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.682 12.490 4.891 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.798 13.266 3.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.846 14.443 4.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.880 13.886 2.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.766 13.075 3.750 1.00 0.00 H new ATOM 187 N TYR A 16 -14.151 8.009 1.919 1.00 0.00 N ATOM 188 CA TYR A 16 -13.520 7.180 2.938 1.00 0.00 C ATOM 189 C TYR A 16 -12.492 7.980 3.733 1.00 0.00 C ATOM 190 O TYR A 16 -12.156 9.109 3.376 1.00 0.00 O ATOM 191 CB TYR A 16 -12.850 5.964 2.295 1.00 0.00 C ATOM 192 CG TYR A 16 -13.772 5.170 1.398 1.00 0.00 C ATOM 193 CD1 TYR A 16 -13.918 5.498 0.055 1.00 0.00 C ATOM 194 CD2 TYR A 16 -14.496 4.093 1.891 1.00 0.00 C ATOM 195 CE1 TYR A 16 -14.760 4.776 -0.769 1.00 0.00 C ATOM 196 CE2 TYR A 16 -15.339 3.364 1.075 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.468 3.709 -0.255 1.00 0.00 C ATOM 198 OH TYR A 16 -16.307 2.987 -1.071 1.00 0.00 O ATOM 0 H TYR A 16 -13.538 8.264 1.144 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.296 6.839 3.623 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.990 6.298 1.714 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.470 5.311 3.081 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.364 6.331 -0.351 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.398 3.820 2.931 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.863 5.045 -1.810 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.894 2.529 1.476 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.729 2.269 -0.554 1.00 0.00 H new ATOM 207 N LYS A 17 -11.993 7.384 4.811 1.00 0.00 N ATOM 208 CA LYS A 17 -11.002 8.038 5.657 1.00 0.00 C ATOM 209 C LYS A 17 -10.094 7.010 6.325 1.00 0.00 C ATOM 210 O LYS A 17 -10.549 5.947 6.748 1.00 0.00 O ATOM 211 CB LYS A 17 -11.693 8.892 6.722 1.00 0.00 C ATOM 212 CG LYS A 17 -10.832 9.155 7.945 1.00 0.00 C ATOM 213 CD LYS A 17 -11.320 8.369 9.151 1.00 0.00 C ATOM 214 CE LYS A 17 -12.244 9.205 10.023 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.529 8.505 10.300 1.00 0.00 N ATOM 0 H LYS A 17 -12.259 6.449 5.119 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.390 8.682 5.025 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.982 9.845 6.280 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.611 8.395 7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.798 8.885 7.728 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.842 10.220 8.176 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.845 7.474 8.816 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.465 8.035 9.740 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.745 9.435 10.965 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.447 10.156 9.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.131 9.107 10.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.017 8.308 9.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.337 7.610 10.793 1.00 0.00 H new ATOM 225 N CYS A 18 -8.809 7.335 6.419 1.00 0.00 N ATOM 226 CA CYS A 18 -7.836 6.440 7.036 1.00 0.00 C ATOM 227 C CYS A 18 -8.152 6.233 8.514 1.00 0.00 C ATOM 228 O CYS A 18 -8.527 7.170 9.216 1.00 0.00 O ATOM 229 CB CYS A 18 -6.423 7.004 6.879 1.00 0.00 C ATOM 230 SG CYS A 18 -5.153 6.098 7.821 1.00 0.00 S ATOM 0 H CYS A 18 -8.417 8.212 6.076 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.893 5.476 6.531 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.154 6.993 5.823 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.422 8.047 7.197 1.00 0.00 H new ATOM 234 N GLU A 19 -7.995 4.997 8.979 1.00 0.00 N ATOM 235 CA GLU A 19 -8.264 4.665 10.374 1.00 0.00 C ATOM 236 C GLU A 19 -7.049 4.966 11.247 1.00 0.00 C ATOM 237 O GLU A 19 -6.862 4.357 12.301 1.00 0.00 O ATOM 238 CB GLU A 19 -8.649 3.190 10.506 1.00 0.00 C ATOM 239 CG GLU A 19 -10.147 2.944 10.443 1.00 0.00 C ATOM 240 CD GLU A 19 -10.936 3.934 11.277 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.972 3.771 12.515 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.517 4.872 10.693 1.00 0.00 O ATOM 0 H GLU A 19 -7.683 4.210 8.411 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.097 5.281 10.714 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.163 2.624 9.712 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.266 2.806 11.452 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.478 3.003 9.406 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.360 1.932 10.788 1.00 0.00 H new ATOM 247 N LYS A 20 -6.226 5.908 10.802 1.00 0.00 N ATOM 248 CA LYS A 20 -5.029 6.293 11.541 1.00 0.00 C ATOM 249 C LYS A 20 -4.922 7.810 11.653 1.00 0.00 C ATOM 250 O LYS A 20 -4.981 8.368 12.749 1.00 0.00 O ATOM 251 CB LYS A 20 -3.781 5.730 10.859 1.00 0.00 C ATOM 252 CG LYS A 20 -2.917 4.881 11.775 1.00 0.00 C ATOM 253 CD LYS A 20 -2.004 3.959 10.983 1.00 0.00 C ATOM 254 CE LYS A 20 -1.299 2.962 11.889 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.274 3.420 13.306 1.00 0.00 N ATOM 0 H LYS A 20 -6.366 6.420 9.931 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.104 5.878 12.546 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.085 5.130 10.002 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.184 6.556 10.474 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.316 5.529 12.414 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.554 4.288 12.431 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.587 3.423 10.234 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.263 4.552 10.446 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.802 1.997 11.828 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.278 2.811 11.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.423 3.050 13.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.261 4.460 13.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.121 3.071 13.799 1.00 0.00 H new ATOM 265 N CYS A 21 -4.765 8.472 10.512 1.00 0.00 N ATOM 266 CA CYS A 21 -4.650 9.926 10.480 1.00 0.00 C ATOM 267 C CYS A 21 -5.983 10.569 10.107 1.00 0.00 C ATOM 268 O CYS A 21 -6.082 11.790 9.983 1.00 0.00 O ATOM 269 CB CYS A 21 -3.569 10.352 9.486 1.00 0.00 C ATOM 270 SG CYS A 21 -3.717 9.570 7.847 1.00 0.00 S ATOM 0 H CYS A 21 -4.714 8.025 9.597 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.370 10.265 11.477 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.608 11.435 9.365 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.591 10.113 9.904 1.00 0.00 H new ATOM 274 N HIS A 22 -7.005 9.738 9.927 1.00 0.00 N ATOM 275 CA HIS A 22 -8.332 10.225 9.568 1.00 0.00 C ATOM 276 C HIS A 22 -8.294 10.976 8.241 1.00 0.00 C ATOM 277 O HIS A 22 -9.124 11.850 7.986 1.00 0.00 O ATOM 278 CB HIS A 22 -8.880 11.135 10.667 1.00 0.00 C ATOM 279 CG HIS A 22 -8.028 11.166 11.899 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.583 12.335 12.478 1.00 0.00 N ATOM 281 CD2 HIS A 22 -7.541 10.161 12.664 1.00 0.00 C ATOM 282 CE1 HIS A 22 -6.857 12.049 13.544 1.00 0.00 C ATOM 283 NE2 HIS A 22 -6.817 10.736 13.679 1.00 0.00 N ATOM 0 H HIS A 22 -6.939 8.725 10.024 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.991 9.363 9.459 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.975 12.148 10.275 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.882 10.802 10.937 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.694 9.104 12.505 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.378 12.766 14.194 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.328 10.231 14.418 1.00 0.00 H new ATOM 290 N LEU A 23 -7.326 10.631 7.398 1.00 0.00 N ATOM 291 CA LEU A 23 -7.180 11.274 6.097 1.00 0.00 C ATOM 292 C LEU A 23 -8.308 10.862 5.157 1.00 0.00 C ATOM 293 O LEU A 23 -8.457 9.686 4.827 1.00 0.00 O ATOM 294 CB LEU A 23 -5.828 10.913 5.478 1.00 0.00 C ATOM 295 CG LEU A 23 -4.742 11.987 5.566 1.00 0.00 C ATOM 296 CD1 LEU A 23 -3.360 11.359 5.468 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.934 13.030 4.475 1.00 0.00 C ATOM 0 H LEU A 23 -6.631 9.910 7.592 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.230 12.353 6.244 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.458 10.010 5.963 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.985 10.669 4.427 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.826 12.482 6.533 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.601 12.138 5.533 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.223 10.651 6.285 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.264 10.837 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.153 13.786 4.553 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.878 12.549 3.498 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.909 13.503 4.591 1.00 0.00 H new ATOM 308 N VAL A 24 -9.098 11.840 4.727 1.00 0.00 N ATOM 309 CA VAL A 24 -10.211 11.581 3.821 1.00 0.00 C ATOM 310 C VAL A 24 -9.712 11.204 2.430 1.00 0.00 C ATOM 311 O VAL A 24 -9.103 12.019 1.736 1.00 0.00 O ATOM 312 CB VAL A 24 -11.139 12.805 3.708 1.00 0.00 C ATOM 313 CG1 VAL A 24 -11.991 12.715 2.450 1.00 0.00 C ATOM 314 CG2 VAL A 24 -12.014 12.926 4.946 1.00 0.00 C ATOM 0 H VAL A 24 -8.988 12.819 4.991 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.773 10.746 4.240 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.523 13.701 3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.640 13.588 2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.344 12.680 1.574 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.600 11.812 2.487 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.663 13.796 4.849 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.623 12.028 5.050 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.383 13.040 5.828 1.00 0.00 H new ATOM 324 N LEU A 25 -9.976 9.966 2.029 1.00 0.00 N ATOM 325 CA LEU A 25 -9.554 9.481 0.719 1.00 0.00 C ATOM 326 C LEU A 25 -10.747 8.976 -0.085 1.00 0.00 C ATOM 327 O LEU A 25 -11.846 8.818 0.447 1.00 0.00 O ATOM 328 CB LEU A 25 -8.521 8.363 0.876 1.00 0.00 C ATOM 329 CG LEU A 25 -8.189 7.953 2.312 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.859 6.469 2.381 1.00 0.00 C ATOM 331 CD2 LEU A 25 -7.032 8.783 2.849 1.00 0.00 C ATOM 0 H LEU A 25 -10.480 9.280 2.591 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.102 10.313 0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.883 7.484 0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.599 8.676 0.386 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.064 8.139 2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.625 6.196 3.410 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.716 5.889 2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.999 6.258 1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.809 8.478 3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.152 8.628 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.305 9.838 2.836 1.00 0.00 H new ATOM 342 N CYS A 26 -10.524 8.724 -1.371 1.00 0.00 N ATOM 343 CA CYS A 26 -11.580 8.236 -2.250 1.00 0.00 C ATOM 344 C CYS A 26 -11.435 6.737 -2.492 1.00 0.00 C ATOM 345 O CYS A 26 -12.428 6.015 -2.591 1.00 0.00 O ATOM 346 CB CYS A 26 -11.549 8.986 -3.583 1.00 0.00 C ATOM 347 SG CYS A 26 -12.830 8.454 -4.765 1.00 0.00 S ATOM 0 H CYS A 26 -9.621 8.850 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.538 8.416 -1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.667 10.052 -3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.569 8.852 -4.041 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.200 7.239 -4.486 1.00 0.00 H new ATOM 351 N SER A 27 -10.192 6.275 -2.586 1.00 0.00 N ATOM 352 CA SER A 27 -9.918 4.862 -2.820 1.00 0.00 C ATOM 353 C SER A 27 -8.915 4.328 -1.803 1.00 0.00 C ATOM 354 O SER A 27 -7.727 4.170 -2.087 1.00 0.00 O ATOM 355 CB SER A 27 -9.383 4.654 -4.239 1.00 0.00 C ATOM 356 OG SER A 27 -8.906 3.331 -4.414 1.00 0.00 O ATOM 0 H SER A 27 -9.359 6.858 -2.504 1.00 0.00 H new ATOM 0 HA SER A 27 -10.852 4.312 -2.706 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.172 4.858 -4.962 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.579 5.363 -4.436 1.00 0.00 H new ATOM 0 HG SER A 27 -8.571 3.222 -5.329 1.00 0.00 H new ATOM 361 N PRO A 28 -9.403 4.042 -0.587 1.00 0.00 N ATOM 362 CA PRO A 28 -8.568 3.520 0.499 1.00 0.00 C ATOM 363 C PRO A 28 -8.107 2.089 0.240 1.00 0.00 C ATOM 364 O PRO A 28 -8.176 1.599 -0.887 1.00 0.00 O ATOM 365 CB PRO A 28 -9.495 3.571 1.716 1.00 0.00 C ATOM 366 CG PRO A 28 -10.871 3.498 1.147 1.00 0.00 C ATOM 367 CD PRO A 28 -10.809 4.205 -0.178 1.00 0.00 C ATOM 0 HA PRO A 28 -7.651 4.096 0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.303 2.740 2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.350 4.489 2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.187 2.462 1.022 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.593 3.974 1.810 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.492 3.761 -0.902 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -11.081 5.256 -0.085 1.00 0.00 H new ATOM 372 N LYS A 29 -7.638 1.425 1.291 1.00 0.00 N ATOM 373 CA LYS A 29 -7.167 0.050 1.177 1.00 0.00 C ATOM 374 C LYS A 29 -7.914 -0.862 2.146 1.00 0.00 C ATOM 375 O LYS A 29 -7.300 -1.589 2.926 1.00 0.00 O ATOM 376 CB LYS A 29 -5.663 -0.020 1.452 1.00 0.00 C ATOM 377 CG LYS A 29 -4.868 1.078 0.769 1.00 0.00 C ATOM 378 CD LYS A 29 -5.101 1.084 -0.733 1.00 0.00 C ATOM 379 CE LYS A 29 -3.911 1.667 -1.479 1.00 0.00 C ATOM 380 NZ LYS A 29 -3.707 1.007 -2.799 1.00 0.00 N ATOM 0 H LYS A 29 -7.574 1.817 2.231 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.361 -0.291 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.496 0.037 2.528 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.287 -0.988 1.122 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.150 2.045 1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.806 0.940 0.973 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.285 0.066 -1.078 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.995 1.664 -0.961 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.063 2.736 -1.627 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.012 1.554 -0.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.887 1.432 -3.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.536 -0.009 -2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.555 1.136 -3.387 1.00 0.00 H new ATOM 390 N GLN A 30 -9.241 -0.820 2.087 1.00 0.00 N ATOM 391 CA GLN A 30 -10.070 -1.643 2.959 1.00 0.00 C ATOM 392 C GLN A 30 -9.424 -3.004 3.199 1.00 0.00 C ATOM 393 O GLN A 30 -9.421 -3.866 2.320 1.00 0.00 O ATOM 394 CB GLN A 30 -11.462 -1.826 2.350 1.00 0.00 C ATOM 395 CG GLN A 30 -12.586 -1.770 3.372 1.00 0.00 C ATOM 396 CD GLN A 30 -13.953 -1.957 2.746 1.00 0.00 C ATOM 397 OE1 GLN A 30 -14.151 -1.680 1.563 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.908 -2.427 3.539 1.00 0.00 N ATOM 0 H GLN A 30 -9.765 -0.225 1.445 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.164 -1.132 3.917 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.626 -1.052 1.600 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.500 -2.785 1.833 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.426 -2.542 4.125 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.555 -0.811 3.888 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.701 -2.644 4.514 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.849 -2.571 3.173 1.00 0.00 H new ATOM 405 N THR A 31 -8.876 -3.190 4.396 1.00 0.00 N ATOM 406 CA THR A 31 -8.226 -4.444 4.752 1.00 0.00 C ATOM 407 C THR A 31 -9.191 -5.618 4.631 1.00 0.00 C ATOM 408 O THR A 31 -10.137 -5.576 3.843 1.00 0.00 O ATOM 409 CB THR A 31 -7.668 -4.401 6.187 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.731 -4.568 7.131 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.952 -3.083 6.449 1.00 0.00 C ATOM 0 H THR A 31 -8.870 -2.487 5.135 1.00 0.00 H new ATOM 0 HA THR A 31 -7.401 -4.581 4.053 1.00 0.00 H new ATOM 0 HB THR A 31 -6.952 -5.215 6.300 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.445 -4.237 8.008 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.566 -3.075 7.468 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.125 -2.972 5.747 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.651 -2.257 6.319 1.00 0.00 H new ATOM 419 N GLU A 32 -8.946 -6.663 5.414 1.00 0.00 N ATOM 420 CA GLU A 32 -9.795 -7.849 5.393 1.00 0.00 C ATOM 421 C GLU A 32 -10.730 -7.870 6.599 1.00 0.00 C ATOM 422 O GLU A 32 -11.349 -8.892 6.901 1.00 0.00 O ATOM 423 CB GLU A 32 -8.938 -9.117 5.375 1.00 0.00 C ATOM 424 CG GLU A 32 -9.669 -10.337 4.838 1.00 0.00 C ATOM 425 CD GLU A 32 -10.359 -11.131 5.931 1.00 0.00 C ATOM 426 OE1 GLU A 32 -9.669 -11.561 6.878 1.00 0.00 O ATOM 427 OE2 GLU A 32 -11.590 -11.319 5.838 1.00 0.00 O ATOM 0 H GLU A 32 -8.167 -6.713 6.071 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.400 -7.816 4.487 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -8.051 -8.938 4.767 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.593 -9.327 6.387 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.408 -10.019 4.103 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.960 -10.981 4.318 1.00 0.00 H new ATOM 432 N CYS A 33 -10.827 -6.737 7.285 1.00 0.00 N ATOM 433 CA CYS A 33 -11.684 -6.623 8.459 1.00 0.00 C ATOM 434 C CYS A 33 -12.821 -5.637 8.210 1.00 0.00 C ATOM 435 O CYS A 33 -13.916 -5.785 8.751 1.00 0.00 O ATOM 436 CB CYS A 33 -10.866 -6.180 9.673 1.00 0.00 C ATOM 437 SG CYS A 33 -10.292 -4.452 9.592 1.00 0.00 S ATOM 0 H CYS A 33 -10.322 -5.883 7.048 1.00 0.00 H new ATOM 0 HA CYS A 33 -12.115 -7.604 8.659 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.470 -6.310 10.571 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -10.000 -6.835 9.773 1.00 0.00 H new ATOM 441 N GLY A 34 -12.552 -4.628 7.386 1.00 0.00 N ATOM 442 CA GLY A 34 -13.561 -3.632 7.078 1.00 0.00 C ATOM 443 C GLY A 34 -13.012 -2.219 7.116 1.00 0.00 C ATOM 444 O GLY A 34 -13.275 -1.420 6.217 1.00 0.00 O ATOM 0 H GLY A 34 -11.653 -4.483 6.927 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.974 -3.831 6.089 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.382 -3.719 7.790 1.00 0.00 H new ATOM 448 N HIS A 35 -12.247 -1.911 8.158 1.00 0.00 N ATOM 449 CA HIS A 35 -11.659 -0.584 8.308 1.00 0.00 C ATOM 450 C HIS A 35 -10.911 -0.174 7.044 1.00 0.00 C ATOM 451 O HIS A 35 -10.874 -0.919 6.064 1.00 0.00 O ATOM 452 CB HIS A 35 -10.711 -0.557 9.508 1.00 0.00 C ATOM 453 CG HIS A 35 -11.402 -0.757 10.822 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.441 -1.971 11.474 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.082 0.112 11.606 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.117 -1.841 12.602 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.516 -0.586 12.707 1.00 0.00 N ATOM 0 H HIS A 35 -12.020 -2.561 8.910 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.467 0.128 8.476 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.956 -1.333 9.382 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.186 0.398 9.525 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.252 1.159 11.404 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.310 -2.627 13.317 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.058 -0.198 13.479 1.00 0.00 H new ATOM 464 N ARG A 36 -10.316 1.014 7.073 1.00 0.00 N ATOM 465 CA ARG A 36 -9.571 1.523 5.928 1.00 0.00 C ATOM 466 C ARG A 36 -8.384 2.366 6.385 1.00 0.00 C ATOM 467 O ARG A 36 -8.351 2.851 7.516 1.00 0.00 O ATOM 468 CB ARG A 36 -10.484 2.356 5.028 1.00 0.00 C ATOM 469 CG ARG A 36 -11.562 1.540 4.332 1.00 0.00 C ATOM 470 CD ARG A 36 -12.788 2.385 4.023 1.00 0.00 C ATOM 471 NE ARG A 36 -14.003 1.578 3.943 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.391 0.939 2.845 1.00 0.00 C ATOM 473 NH1 ARG A 36 -13.663 1.013 1.739 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.509 0.225 2.852 1.00 0.00 N ATOM 0 H ARG A 36 -10.335 1.642 7.877 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.195 0.671 5.363 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.958 3.134 5.626 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.877 2.859 4.275 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.164 1.123 3.407 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.848 0.699 4.964 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.908 3.145 4.795 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.638 2.909 3.079 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.586 1.501 4.777 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.803 1.561 1.730 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.963 0.521 0.897 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.071 0.166 3.701 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.806 -0.265 2.008 1.00 0.00 H new ATOM 485 N PHE A 37 -7.409 2.536 5.497 1.00 0.00 N ATOM 486 CA PHE A 37 -6.219 3.319 5.809 1.00 0.00 C ATOM 487 C PHE A 37 -5.694 4.028 4.564 1.00 0.00 C ATOM 488 O PHE A 37 -6.157 3.780 3.451 1.00 0.00 O ATOM 489 CB PHE A 37 -5.130 2.418 6.394 1.00 0.00 C ATOM 490 CG PHE A 37 -5.372 2.039 7.827 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.131 0.925 8.145 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.839 2.798 8.858 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.356 0.574 9.463 1.00 0.00 C ATOM 494 CE2 PHE A 37 -5.060 2.451 10.178 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.820 1.338 10.480 1.00 0.00 C ATOM 0 H PHE A 37 -7.420 2.142 4.556 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.493 4.073 6.547 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.059 1.511 5.794 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.169 2.927 6.318 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.552 0.323 7.353 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.245 3.670 8.627 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.950 -0.297 9.697 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.639 3.050 10.972 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.995 1.066 11.510 1.00 0.00 H new ATOM 504 N CYS A 38 -4.723 4.914 4.761 1.00 0.00 N ATOM 505 CA CYS A 38 -4.134 5.662 3.657 1.00 0.00 C ATOM 506 C CYS A 38 -2.844 5.000 3.178 1.00 0.00 C ATOM 507 O CYS A 38 -2.285 4.144 3.863 1.00 0.00 O ATOM 508 CB CYS A 38 -3.851 7.104 4.083 1.00 0.00 C ATOM 509 SG CYS A 38 -2.509 7.269 5.304 1.00 0.00 S ATOM 0 H CYS A 38 -4.327 5.131 5.676 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.848 5.667 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.598 7.690 3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.762 7.534 4.500 1.00 0.00 H new ATOM 513 N GLU A 39 -2.380 5.404 2.000 1.00 0.00 N ATOM 514 CA GLU A 39 -1.158 4.849 1.431 1.00 0.00 C ATOM 515 C GLU A 39 -0.068 4.730 2.492 1.00 0.00 C ATOM 516 O GLU A 39 0.391 3.632 2.806 1.00 0.00 O ATOM 517 CB GLU A 39 -0.665 5.722 0.275 1.00 0.00 C ATOM 518 CG GLU A 39 -1.177 5.277 -1.085 1.00 0.00 C ATOM 519 CD GLU A 39 -0.183 5.545 -2.199 1.00 0.00 C ATOM 520 OE1 GLU A 39 0.674 6.436 -2.028 1.00 0.00 O ATOM 521 OE2 GLU A 39 -0.264 4.863 -3.241 1.00 0.00 O ATOM 0 H GLU A 39 -2.831 6.113 1.422 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.384 3.852 1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.975 6.752 0.451 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.425 5.714 0.264 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.403 4.211 -1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.111 5.794 -1.304 1.00 0.00 H new ATOM 526 N SER A 40 0.341 5.868 3.042 1.00 0.00 N ATOM 527 CA SER A 40 1.379 5.894 4.066 1.00 0.00 C ATOM 528 C SER A 40 1.093 4.866 5.156 1.00 0.00 C ATOM 529 O SER A 40 1.612 3.749 5.123 1.00 0.00 O ATOM 530 CB SER A 40 1.484 7.290 4.682 1.00 0.00 C ATOM 531 OG SER A 40 2.380 8.107 3.946 1.00 0.00 O ATOM 0 H SER A 40 -0.031 6.785 2.796 1.00 0.00 H new ATOM 0 HA SER A 40 2.328 5.642 3.592 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.499 7.755 4.706 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.824 7.211 5.715 1.00 0.00 H new ATOM 0 HG SER A 40 2.428 8.994 4.359 1.00 0.00 H new ATOM 536 N CYS A 41 0.264 5.250 6.120 1.00 0.00 N ATOM 537 CA CYS A 41 -0.092 4.364 7.221 1.00 0.00 C ATOM 538 C CYS A 41 -0.161 2.914 6.752 1.00 0.00 C ATOM 539 O CYS A 41 0.398 2.018 7.384 1.00 0.00 O ATOM 540 CB CYS A 41 -1.435 4.780 7.825 1.00 0.00 C ATOM 541 SG CYS A 41 -1.425 6.434 8.589 1.00 0.00 S ATOM 0 H CYS A 41 -0.174 6.170 6.161 1.00 0.00 H new ATOM 0 HA CYS A 41 0.683 4.445 7.984 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.195 4.756 7.044 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.727 4.046 8.576 1.00 0.00 H new ATOM 545 N MET A 42 -0.852 2.690 5.638 1.00 0.00 N ATOM 546 CA MET A 42 -0.993 1.349 5.083 1.00 0.00 C ATOM 547 C MET A 42 0.370 0.688 4.905 1.00 0.00 C ATOM 548 O MET A 42 0.636 -0.370 5.475 1.00 0.00 O ATOM 549 CB MET A 42 -1.726 1.404 3.740 1.00 0.00 C ATOM 550 CG MET A 42 -1.737 0.077 3.000 1.00 0.00 C ATOM 551 SD MET A 42 -3.220 -0.892 3.333 1.00 0.00 S ATOM 552 CE MET A 42 -3.391 -0.653 5.100 1.00 0.00 C ATOM 0 H MET A 42 -1.322 3.420 5.103 1.00 0.00 H new ATOM 0 HA MET A 42 -1.577 0.752 5.784 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.754 1.725 3.909 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.256 2.159 3.109 1.00 0.00 H new ATOM 0 HG2 MET A 42 -1.662 0.262 1.929 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.858 -0.501 3.286 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.297 -1.149 5.448 1.00 0.00 H new ATOM 0 HE2 MET A 42 -2.526 -1.077 5.610 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.454 0.413 5.319 1.00 0.00 H new ATOM 560 N ALA A 43 1.229 1.318 4.110 1.00 0.00 N ATOM 561 CA ALA A 43 2.565 0.792 3.860 1.00 0.00 C ATOM 562 C ALA A 43 3.353 0.652 5.157 1.00 0.00 C ATOM 563 O ALA A 43 4.311 -0.117 5.234 1.00 0.00 O ATOM 564 CB ALA A 43 3.310 1.688 2.882 1.00 0.00 C ATOM 0 H ALA A 43 1.023 2.193 3.628 1.00 0.00 H new ATOM 0 HA ALA A 43 2.461 -0.200 3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.306 1.283 2.704 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.763 1.732 1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.395 2.691 3.300 1.00 0.00 H new ATOM 570 N ALA A 44 2.943 1.400 6.176 1.00 0.00 N ATOM 571 CA ALA A 44 3.610 1.358 7.472 1.00 0.00 C ATOM 572 C ALA A 44 3.256 0.083 8.230 1.00 0.00 C ATOM 573 O ALA A 44 4.138 -0.622 8.724 1.00 0.00 O ATOM 574 CB ALA A 44 3.243 2.584 8.295 1.00 0.00 C ATOM 0 H ALA A 44 2.152 2.042 6.129 1.00 0.00 H new ATOM 0 HA ALA A 44 4.686 1.360 7.300 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.748 2.539 9.260 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.553 3.484 7.765 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.164 2.608 8.451 1.00 0.00 H new ATOM 580 N LEU A 45 1.963 -0.205 8.322 1.00 0.00 N ATOM 581 CA LEU A 45 1.493 -1.396 9.022 1.00 0.00 C ATOM 582 C LEU A 45 2.043 -2.662 8.373 1.00 0.00 C ATOM 583 O LEU A 45 2.490 -3.581 9.061 1.00 0.00 O ATOM 584 CB LEU A 45 -0.037 -1.436 9.028 1.00 0.00 C ATOM 585 CG LEU A 45 -0.738 -0.221 9.636 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.242 -0.318 9.437 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.402 -0.097 11.116 1.00 0.00 C ATOM 0 H LEU A 45 1.221 0.369 7.921 1.00 0.00 H new ATOM 0 HA LEU A 45 1.854 -1.350 10.049 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.381 -1.552 8.000 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.355 -2.324 9.573 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.381 0.674 9.126 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.724 0.555 9.876 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.466 -0.359 8.371 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.616 -1.220 9.921 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.909 0.773 11.533 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.731 -0.994 11.640 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.675 0.019 11.236 1.00 0.00 H new ATOM 598 N LEU A 46 2.011 -2.703 7.047 1.00 0.00 N ATOM 599 CA LEU A 46 2.509 -3.856 6.304 1.00 0.00 C ATOM 600 C LEU A 46 3.946 -4.178 6.700 1.00 0.00 C ATOM 601 O LEU A 46 4.372 -5.333 6.646 1.00 0.00 O ATOM 602 CB LEU A 46 2.430 -3.592 4.799 1.00 0.00 C ATOM 603 CG LEU A 46 1.039 -3.277 4.246 1.00 0.00 C ATOM 604 CD1 LEU A 46 1.132 -2.823 2.797 1.00 0.00 C ATOM 605 CD2 LEU A 46 0.128 -4.488 4.371 1.00 0.00 C ATOM 0 H LEU A 46 1.645 -1.951 6.463 1.00 0.00 H new ATOM 0 HA LEU A 46 1.882 -4.713 6.549 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.091 -2.759 4.561 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.818 -4.466 4.276 1.00 0.00 H new ATOM 0 HG LEU A 46 0.610 -2.465 4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.133 -2.603 2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.749 -1.926 2.736 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.581 -3.614 2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.857 -4.245 3.973 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.551 -5.321 3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.036 -4.767 5.421 1.00 0.00 H new ATOM 616 N SER A 47 4.690 -3.151 7.099 1.00 0.00 N ATOM 617 CA SER A 47 6.080 -3.325 7.503 1.00 0.00 C ATOM 618 C SER A 47 6.186 -3.532 9.011 1.00 0.00 C ATOM 619 O SER A 47 7.179 -3.152 9.632 1.00 0.00 O ATOM 620 CB SER A 47 6.911 -2.111 7.084 1.00 0.00 C ATOM 621 OG SER A 47 8.289 -2.432 7.024 1.00 0.00 O ATOM 0 H SER A 47 4.353 -2.190 7.151 1.00 0.00 H new ATOM 0 HA SER A 47 6.469 -4.212 7.004 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.575 -1.755 6.110 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.755 -1.297 7.792 1.00 0.00 H new ATOM 0 HG SER A 47 8.574 -2.812 7.881 1.00 0.00 H new ATOM 626 N SER A 48 5.155 -4.137 9.592 1.00 0.00 N ATOM 627 CA SER A 48 5.130 -4.392 11.029 1.00 0.00 C ATOM 628 C SER A 48 5.279 -5.882 11.319 1.00 0.00 C ATOM 629 O SER A 48 4.756 -6.388 12.312 1.00 0.00 O ATOM 630 CB SER A 48 3.825 -3.871 11.636 1.00 0.00 C ATOM 631 OG SER A 48 3.894 -3.853 13.053 1.00 0.00 O ATOM 0 H SER A 48 4.327 -4.460 9.091 1.00 0.00 H new ATOM 0 HA SER A 48 5.970 -3.866 11.482 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.623 -2.866 11.266 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.995 -4.501 11.317 1.00 0.00 H new ATOM 0 HG SER A 48 4.218 -4.720 13.376 1.00 0.00 H new ATOM 636 N SER A 49 5.998 -6.579 10.444 1.00 0.00 N ATOM 637 CA SER A 49 6.215 -8.012 10.603 1.00 0.00 C ATOM 638 C SER A 49 4.954 -8.698 11.124 1.00 0.00 C ATOM 639 O SER A 49 5.025 -9.745 11.767 1.00 0.00 O ATOM 640 CB SER A 49 7.382 -8.270 11.559 1.00 0.00 C ATOM 641 OG SER A 49 8.302 -9.191 11.000 1.00 0.00 O ATOM 0 H SER A 49 6.440 -6.174 9.618 1.00 0.00 H new ATOM 0 HA SER A 49 6.457 -8.429 9.625 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.890 -7.331 11.780 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.003 -8.657 12.505 1.00 0.00 H new ATOM 0 HG SER A 49 9.040 -9.339 11.628 1.00 0.00 H new ATOM 646 N SER A 50 3.802 -8.099 10.840 1.00 0.00 N ATOM 647 CA SER A 50 2.526 -8.648 11.284 1.00 0.00 C ATOM 648 C SER A 50 1.436 -7.582 11.251 1.00 0.00 C ATOM 649 O SER A 50 0.889 -7.185 12.279 1.00 0.00 O ATOM 650 CB SER A 50 2.656 -9.219 12.697 1.00 0.00 C ATOM 651 OG SER A 50 2.889 -10.616 12.663 1.00 0.00 O ATOM 0 H SER A 50 3.726 -7.234 10.305 1.00 0.00 H new ATOM 0 HA SER A 50 2.246 -9.450 10.601 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.474 -8.723 13.219 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.747 -9.012 13.261 1.00 0.00 H new ATOM 0 HG SER A 50 3.721 -10.797 12.178 1.00 0.00 H new ATOM 656 N PRO A 51 1.110 -7.106 10.040 1.00 0.00 N ATOM 657 CA PRO A 51 0.082 -6.080 9.842 1.00 0.00 C ATOM 658 C PRO A 51 -1.322 -6.606 10.121 1.00 0.00 C ATOM 659 O PRO A 51 -1.762 -7.584 9.517 1.00 0.00 O ATOM 660 CB PRO A 51 0.231 -5.709 8.365 1.00 0.00 C ATOM 661 CG PRO A 51 0.828 -6.916 7.729 1.00 0.00 C ATOM 662 CD PRO A 51 1.721 -7.533 8.770 1.00 0.00 C ATOM 0 HA PRO A 51 0.210 -5.237 10.522 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.733 -5.463 7.920 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.873 -4.837 8.239 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.053 -7.615 7.415 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.395 -6.648 6.838 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.749 -8.619 8.683 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.748 -7.179 8.679 1.00 0.00 H new ATOM 667 N LYS A 52 -2.023 -5.949 11.039 1.00 0.00 N ATOM 668 CA LYS A 52 -3.379 -6.347 11.397 1.00 0.00 C ATOM 669 C LYS A 52 -4.383 -5.264 11.018 1.00 0.00 C ATOM 670 O LYS A 52 -5.171 -5.432 10.086 1.00 0.00 O ATOM 671 CB LYS A 52 -3.467 -6.637 12.898 1.00 0.00 C ATOM 672 CG LYS A 52 -2.261 -7.376 13.447 1.00 0.00 C ATOM 673 CD LYS A 52 -1.986 -6.999 14.893 1.00 0.00 C ATOM 674 CE LYS A 52 -0.503 -7.089 15.221 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.212 -6.620 16.604 1.00 0.00 N ATOM 0 H LYS A 52 -1.674 -5.138 11.549 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.623 -7.253 10.842 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.581 -5.695 13.435 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.363 -7.226 13.094 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.428 -8.451 13.376 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.386 -7.149 12.838 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.340 -5.985 15.079 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.547 -7.659 15.555 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.168 -8.120 15.109 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.064 -6.491 14.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.808 -6.697 16.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.508 -5.628 16.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.733 -7.207 17.286 1.00 0.00 H new ATOM 685 N CYS A 53 -4.350 -4.152 11.744 1.00 0.00 N ATOM 686 CA CYS A 53 -5.256 -3.040 11.482 1.00 0.00 C ATOM 687 C CYS A 53 -5.385 -2.144 12.712 1.00 0.00 C ATOM 688 O CYS A 53 -6.159 -2.433 13.626 1.00 0.00 O ATOM 689 CB CYS A 53 -6.633 -3.563 11.072 1.00 0.00 C ATOM 690 SG CYS A 53 -7.990 -2.377 11.342 1.00 0.00 S ATOM 0 H CYS A 53 -3.705 -3.997 12.519 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.841 -2.450 10.665 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.607 -3.835 10.017 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.845 -4.474 11.631 1.00 0.00 H new ATOM 694 N THR A 54 -4.624 -1.054 12.726 1.00 0.00 N ATOM 695 CA THR A 54 -4.652 -0.116 13.841 1.00 0.00 C ATOM 696 C THR A 54 -6.044 -0.040 14.460 1.00 0.00 C ATOM 697 O THR A 54 -6.187 0.057 15.678 1.00 0.00 O ATOM 698 CB THR A 54 -4.220 1.294 13.400 1.00 0.00 C ATOM 699 OG1 THR A 54 -2.987 1.650 14.035 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.289 2.320 13.746 1.00 0.00 C ATOM 0 H THR A 54 -3.980 -0.799 11.977 1.00 0.00 H new ATOM 0 HA THR A 54 -3.947 -0.487 14.585 1.00 0.00 H new ATOM 0 HB THR A 54 -4.082 1.286 12.319 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.175 2.098 14.886 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.962 3.309 13.425 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.218 2.063 13.238 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.454 2.324 14.823 1.00 0.00 H new ATOM 708 N ALA A 55 -7.066 -0.084 13.611 1.00 0.00 N ATOM 709 CA ALA A 55 -8.446 -0.022 14.076 1.00 0.00 C ATOM 710 C ALA A 55 -8.726 -1.104 15.113 1.00 0.00 C ATOM 711 O ALA A 55 -8.807 -0.827 16.310 1.00 0.00 O ATOM 712 CB ALA A 55 -9.405 -0.154 12.901 1.00 0.00 C ATOM 0 H ALA A 55 -6.964 -0.162 12.599 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.600 0.947 14.550 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.432 -0.106 13.263 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.230 0.658 12.196 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.240 -1.109 12.402 1.00 0.00 H new ATOM 718 N CYS A 56 -8.875 -2.339 14.646 1.00 0.00 N ATOM 719 CA CYS A 56 -9.147 -3.465 15.532 1.00 0.00 C ATOM 720 C CYS A 56 -7.978 -4.446 15.540 1.00 0.00 C ATOM 721 O CYS A 56 -7.768 -5.168 16.516 1.00 0.00 O ATOM 722 CB CYS A 56 -10.427 -4.184 15.101 1.00 0.00 C ATOM 723 SG CYS A 56 -10.404 -4.774 13.377 1.00 0.00 S ATOM 0 H CYS A 56 -8.812 -2.586 13.658 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.279 -3.076 16.542 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.594 -5.034 15.763 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.272 -3.508 15.231 1.00 0.00 H new ATOM 727 N GLN A 57 -7.222 -4.466 14.448 1.00 0.00 N ATOM 728 CA GLN A 57 -6.074 -5.358 14.330 1.00 0.00 C ATOM 729 C GLN A 57 -6.509 -6.743 13.863 1.00 0.00 C ATOM 730 O GLN A 57 -6.837 -7.607 14.676 1.00 0.00 O ATOM 731 CB GLN A 57 -5.344 -5.464 15.669 1.00 0.00 C ATOM 732 CG GLN A 57 -5.311 -4.159 16.449 1.00 0.00 C ATOM 733 CD GLN A 57 -3.910 -3.775 16.884 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.489 -4.077 18.001 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.179 -3.103 16.001 1.00 0.00 N ATOM 0 H GLN A 57 -7.383 -3.875 13.632 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.395 -4.940 13.587 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -5.827 -6.229 16.277 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.322 -5.797 15.491 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.728 -3.362 15.834 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -5.949 -4.249 17.328 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.568 -2.874 15.086 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.229 -2.817 16.238 1.00 0.00 H new ATOM 742 N GLU A 58 -6.509 -6.947 12.549 1.00 0.00 N ATOM 743 CA GLU A 58 -6.904 -8.229 11.976 1.00 0.00 C ATOM 744 C GLU A 58 -5.856 -8.729 10.987 1.00 0.00 C ATOM 745 O GLU A 58 -5.126 -9.680 11.268 1.00 0.00 O ATOM 746 CB GLU A 58 -8.260 -8.104 11.278 1.00 0.00 C ATOM 747 CG GLU A 58 -8.526 -9.203 10.265 1.00 0.00 C ATOM 748 CD GLU A 58 -8.760 -10.553 10.916 1.00 0.00 C ATOM 749 OE1 GLU A 58 -9.862 -10.767 11.462 1.00 0.00 O ATOM 750 OE2 GLU A 58 -7.839 -11.396 10.878 1.00 0.00 O ATOM 0 H GLU A 58 -6.240 -6.242 11.862 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.986 -8.951 12.788 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -9.049 -8.116 12.030 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.313 -7.138 10.776 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.397 -8.937 9.666 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -7.680 -9.275 9.582 1.00 0.00 H new ATOM 755 N SER A 59 -5.786 -8.080 9.828 1.00 0.00 N ATOM 756 CA SER A 59 -4.830 -8.462 8.795 1.00 0.00 C ATOM 757 C SER A 59 -4.821 -7.442 7.661 1.00 0.00 C ATOM 758 O SER A 59 -5.874 -6.994 7.206 1.00 0.00 O ATOM 759 CB SER A 59 -5.167 -9.849 8.247 1.00 0.00 C ATOM 760 OG SER A 59 -6.355 -9.818 7.473 1.00 0.00 O ATOM 0 H SER A 59 -6.380 -7.288 9.581 1.00 0.00 H new ATOM 0 HA SER A 59 -3.837 -8.489 9.244 1.00 0.00 H new ATOM 0 HB2 SER A 59 -4.341 -10.212 7.636 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.286 -10.551 9.073 1.00 0.00 H new ATOM 0 HG SER A 59 -6.547 -10.717 7.133 1.00 0.00 H new ATOM 765 N ILE A 60 -3.626 -7.080 7.210 1.00 0.00 N ATOM 766 CA ILE A 60 -3.478 -6.113 6.128 1.00 0.00 C ATOM 767 C ILE A 60 -2.430 -6.572 5.120 1.00 0.00 C ATOM 768 O ILE A 60 -1.229 -6.470 5.367 1.00 0.00 O ATOM 769 CB ILE A 60 -3.085 -4.724 6.664 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.508 -4.579 8.128 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.715 -3.630 5.814 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.941 -3.349 8.801 1.00 0.00 C ATOM 0 H ILE A 60 -2.745 -7.441 7.576 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.447 -6.042 5.634 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.001 -4.623 6.607 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.596 -4.544 8.182 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.190 -5.464 8.679 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.428 -2.654 6.206 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.369 -3.724 4.785 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.800 -3.727 5.842 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.282 -3.311 9.836 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.852 -3.392 8.779 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.280 -2.457 8.274 1.00 0.00 H new ATOM 783 N VAL A 61 -2.895 -7.077 3.981 1.00 0.00 N ATOM 784 CA VAL A 61 -1.998 -7.549 2.933 1.00 0.00 C ATOM 785 C VAL A 61 -2.289 -6.856 1.607 1.00 0.00 C ATOM 786 O VAL A 61 -3.396 -6.946 1.075 1.00 0.00 O ATOM 787 CB VAL A 61 -2.115 -9.073 2.739 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.293 -9.524 1.540 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.680 -9.805 3.999 1.00 0.00 C ATOM 0 H VAL A 61 -3.887 -7.169 3.761 1.00 0.00 H new ATOM 0 HA VAL A 61 -0.984 -7.307 3.251 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.159 -9.318 2.546 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.388 -10.603 1.419 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.656 -9.025 0.642 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.246 -9.268 1.700 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.769 -10.880 3.844 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.643 -9.556 4.225 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.315 -9.505 4.832 1.00 0.00 H new ATOM 799 N LYS A 62 -1.288 -6.163 1.076 1.00 0.00 N ATOM 800 CA LYS A 62 -1.434 -5.453 -0.189 1.00 0.00 C ATOM 801 C LYS A 62 -2.238 -6.281 -1.187 1.00 0.00 C ATOM 802 O LYS A 62 -3.155 -5.772 -1.832 1.00 0.00 O ATOM 803 CB LYS A 62 -0.058 -5.125 -0.775 1.00 0.00 C ATOM 804 CG LYS A 62 0.891 -6.310 -0.802 1.00 0.00 C ATOM 805 CD LYS A 62 2.340 -5.868 -0.684 1.00 0.00 C ATOM 806 CE LYS A 62 2.907 -5.453 -2.033 1.00 0.00 C ATOM 807 NZ LYS A 62 4.045 -4.504 -1.888 1.00 0.00 N ATOM 0 H LYS A 62 -0.365 -6.078 1.503 1.00 0.00 H new ATOM 0 HA LYS A 62 -1.971 -4.524 0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.185 -4.749 -1.790 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.394 -4.322 -0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.649 -6.989 0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.754 -6.866 -1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.412 -5.034 0.014 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.937 -6.681 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.239 -6.338 -2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.122 -4.990 -2.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.403 -4.245 -2.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.722 -3.648 -1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.805 -4.955 -1.340 1.00 0.00 H new ATOM 817 N ASP A 63 -1.890 -7.557 -1.307 1.00 0.00 N ATOM 818 CA ASP A 63 -2.582 -8.455 -2.224 1.00 0.00 C ATOM 819 C ASP A 63 -4.062 -8.559 -1.869 1.00 0.00 C ATOM 820 O ASP A 63 -4.925 -8.557 -2.748 1.00 0.00 O ATOM 821 CB ASP A 63 -1.939 -9.842 -2.196 1.00 0.00 C ATOM 822 CG ASP A 63 -2.162 -10.611 -3.483 1.00 0.00 C ATOM 823 OD1 ASP A 63 -1.806 -10.083 -4.558 1.00 0.00 O ATOM 824 OD2 ASP A 63 -2.693 -11.739 -3.417 1.00 0.00 O ATOM 0 H ASP A 63 -1.133 -7.993 -0.781 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.496 -8.044 -3.230 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.868 -9.739 -2.019 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.347 -10.411 -1.361 1.00 0.00 H new ATOM 828 N LYS A 64 -4.350 -8.654 -0.575 1.00 0.00 N ATOM 829 CA LYS A 64 -5.724 -8.759 -0.102 1.00 0.00 C ATOM 830 C LYS A 64 -6.338 -7.377 0.100 1.00 0.00 C ATOM 831 O LYS A 64 -7.535 -7.251 0.358 1.00 0.00 O ATOM 832 CB LYS A 64 -5.776 -9.548 1.208 1.00 0.00 C ATOM 833 CG LYS A 64 -4.928 -10.809 1.193 1.00 0.00 C ATOM 834 CD LYS A 64 -5.781 -12.053 1.017 1.00 0.00 C ATOM 835 CE LYS A 64 -5.070 -13.294 1.532 1.00 0.00 C ATOM 836 NZ LYS A 64 -5.655 -14.543 0.968 1.00 0.00 N ATOM 0 H LYS A 64 -3.648 -8.660 0.165 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.303 -9.287 -0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.442 -8.906 2.023 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.811 -9.819 1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.200 -10.749 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.366 -10.881 2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.725 -11.926 1.548 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.024 -12.183 -0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.012 -13.240 1.274 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.132 -13.323 2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.143 -15.367 1.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.658 -14.608 1.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.573 -14.527 -0.069 1.00 0.00 H new ATOM 846 N VAL A 65 -5.512 -6.344 -0.021 1.00 0.00 N ATOM 847 CA VAL A 65 -5.973 -4.971 0.145 1.00 0.00 C ATOM 848 C VAL A 65 -6.344 -4.349 -1.197 1.00 0.00 C ATOM 849 O VAL A 65 -5.621 -4.499 -2.183 1.00 0.00 O ATOM 850 CB VAL A 65 -4.903 -4.098 0.826 1.00 0.00 C ATOM 851 CG1 VAL A 65 -4.461 -2.976 -0.102 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.429 -3.538 2.139 1.00 0.00 C ATOM 0 H VAL A 65 -4.518 -6.432 -0.234 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.858 -5.009 0.781 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.035 -4.721 1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.705 -2.369 0.396 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.042 -3.402 -1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.319 -2.352 -0.353 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.660 -2.924 2.607 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.313 -2.929 1.947 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.692 -4.359 2.805 1.00 0.00 H new ATOM 862 N PHE A 66 -7.473 -3.651 -1.227 1.00 0.00 N ATOM 863 CA PHE A 66 -7.941 -3.006 -2.449 1.00 0.00 C ATOM 864 C PHE A 66 -9.232 -2.233 -2.197 1.00 0.00 C ATOM 865 O PHE A 66 -9.253 -1.363 -1.327 1.00 0.00 O ATOM 866 CB PHE A 66 -8.164 -4.047 -3.548 1.00 0.00 C ATOM 867 CG PHE A 66 -8.768 -5.328 -3.047 1.00 0.00 C ATOM 868 CD1 PHE A 66 -10.141 -5.452 -2.907 1.00 0.00 C ATOM 869 CD2 PHE A 66 -7.963 -6.406 -2.716 1.00 0.00 C ATOM 870 CE1 PHE A 66 -10.699 -6.629 -2.445 1.00 0.00 C ATOM 871 CE2 PHE A 66 -8.516 -7.586 -2.255 1.00 0.00 C ATOM 872 CZ PHE A 66 -9.887 -7.698 -2.120 1.00 0.00 C ATOM 0 H PHE A 66 -8.082 -3.517 -0.420 1.00 0.00 H new ATOM 0 HA PHE A 66 -7.174 -2.303 -2.774 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -8.815 -3.623 -4.313 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -7.210 -4.267 -4.027 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -10.782 -4.621 -3.161 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -6.891 -6.323 -2.819 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -11.770 -6.713 -2.338 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -7.878 -8.419 -2.001 1.00 0.00 H new ATOM 0 HZ PHE A 66 -10.322 -8.619 -1.761 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.257 7.455 7.525 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.068 -3.419 11.692 1.00 0.00 ZN