USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 399 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 38 HIS HE2 : A 38 HIS NE2 : A 63 ZNZN :(H bumps) USER MOD NoAdj-H: A 41 HIS HE2 : A 41 HIS NE2 : A 62 ZNZN :(H bumps) USER MOD Set 1.1: A 15 GLN : amide:sc= 0 X(o=-0.42,f=-0.0015) USER MOD Set 1.2: A 60 HIS : no HD1:sc= -0.416 X(o=-0.42,f=-0.0015) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.615 K(o=-0.61,f=-4.5!) USER MOD Single : A 16 ASN : amide:sc= -0.787 K(o=-0.79,f=-2.3!) USER MOD Single : A 25 HIS : no HD1:sc= -1.37 X(o=-1.4,f=-1.2) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 150:sc= -0.121 USER MOD Single : A 32 HIS : no HD1:sc= -0.308 X(o=-0.31,f=-0.15) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 156:sc= 1.27 (180deg=0.367) USER MOD Single : A 53 TYR OH : rot 173:sc= -0.459 USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 46:sc= 0.0575 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 10 -15.862 -4.822 17.496 1.00 0.00 N ATOM 2 CA GLU A 10 -14.949 -4.541 16.366 1.00 0.00 C ATOM 3 C GLU A 10 -14.825 -5.768 15.466 1.00 0.00 C ATOM 4 O GLU A 10 -14.131 -6.729 15.802 1.00 0.00 O ATOM 5 CB GLU A 10 -13.563 -4.130 16.886 1.00 0.00 C ATOM 6 CG GLU A 10 -12.588 -3.712 15.788 1.00 0.00 C ATOM 7 CD GLU A 10 -11.212 -3.367 16.331 1.00 0.00 C ATOM 8 OE1 GLU A 10 -11.011 -2.214 16.769 1.00 0.00 O ATOM 9 OE2 GLU A 10 -10.327 -4.248 16.327 1.00 0.00 O ATOM 0 HA GLU A 10 -15.364 -3.718 15.785 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.680 -3.304 17.588 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.133 -4.963 17.442 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.496 -4.520 15.062 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.992 -2.850 15.257 1.00 0.00 H new ATOM 18 N ASN A 11 -15.521 -5.740 14.336 1.00 0.00 N ATOM 19 CA ASN A 11 -15.420 -6.801 13.329 1.00 0.00 C ATOM 20 C ASN A 11 -14.711 -6.278 12.093 1.00 0.00 C ATOM 21 O ASN A 11 -14.954 -6.732 10.971 1.00 0.00 O ATOM 22 CB ASN A 11 -16.810 -7.341 12.954 1.00 0.00 C ATOM 23 CG ASN A 11 -17.374 -8.304 13.986 1.00 0.00 C ATOM 24 OD1 ASN A 11 -18.077 -7.906 14.915 1.00 0.00 O ATOM 25 ND2 ASN A 11 -17.075 -9.584 13.822 1.00 0.00 N ATOM 0 H ASN A 11 -16.167 -4.990 14.089 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.841 -7.621 13.754 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -17.498 -6.504 12.833 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.749 -7.846 11.990 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -17.431 -10.279 14.478 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -16.489 -9.875 13.039 1.00 0.00 H new ATOM 32 N VAL A 12 -13.810 -5.333 12.312 1.00 0.00 N ATOM 33 CA VAL A 12 -13.066 -4.714 11.226 1.00 0.00 C ATOM 34 C VAL A 12 -12.043 -5.697 10.660 1.00 0.00 C ATOM 35 O VAL A 12 -10.877 -5.701 11.056 1.00 0.00 O ATOM 36 CB VAL A 12 -12.353 -3.411 11.680 1.00 0.00 C ATOM 37 CG1 VAL A 12 -11.639 -2.744 10.503 1.00 0.00 C ATOM 38 CG2 VAL A 12 -13.344 -2.448 12.331 1.00 0.00 C ATOM 0 H VAL A 12 -13.575 -4.976 13.238 1.00 0.00 H new ATOM 0 HA VAL A 12 -13.783 -4.447 10.450 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.602 -3.677 12.424 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.147 -1.833 10.845 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -10.895 -3.427 10.094 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.366 -2.495 9.730 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.822 -1.543 12.641 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -14.124 -2.190 11.615 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.794 -2.923 13.202 1.00 0.00 H new ATOM 48 N SER A 13 -12.506 -6.562 9.767 1.00 0.00 N ATOM 49 CA SER A 13 -11.636 -7.522 9.099 1.00 0.00 C ATOM 50 C SER A 13 -10.975 -6.858 7.897 1.00 0.00 C ATOM 51 O SER A 13 -9.969 -7.335 7.369 1.00 0.00 O ATOM 52 CB SER A 13 -12.454 -8.741 8.656 1.00 0.00 C ATOM 53 OG SER A 13 -13.194 -9.277 9.745 1.00 0.00 O ATOM 0 H SER A 13 -13.485 -6.619 9.487 1.00 0.00 H new ATOM 0 HA SER A 13 -10.860 -7.855 9.789 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.135 -8.456 7.854 1.00 0.00 H new ATOM 0 HB3 SER A 13 -11.788 -9.504 8.253 1.00 0.00 H new ATOM 0 HG SER A 13 -13.710 -10.052 9.440 1.00 0.00 H new ATOM 59 N GLN A 14 -11.557 -5.739 7.488 1.00 0.00 N ATOM 60 CA GLN A 14 -11.081 -4.982 6.346 1.00 0.00 C ATOM 61 C GLN A 14 -9.867 -4.145 6.741 1.00 0.00 C ATOM 62 O GLN A 14 -10.002 -3.090 7.373 1.00 0.00 O ATOM 63 CB GLN A 14 -12.204 -4.085 5.795 1.00 0.00 C ATOM 64 CG GLN A 14 -13.381 -4.854 5.185 1.00 0.00 C ATOM 65 CD GLN A 14 -14.114 -5.745 6.182 1.00 0.00 C ATOM 66 OE1 GLN A 14 -14.200 -5.440 7.373 1.00 0.00 O ATOM 67 NE2 GLN A 14 -14.635 -6.865 5.701 1.00 0.00 N ATOM 0 H GLN A 14 -12.375 -5.332 7.942 1.00 0.00 H new ATOM 0 HA GLN A 14 -10.782 -5.677 5.561 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -12.577 -3.452 6.601 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -11.786 -3.423 5.037 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -14.088 -4.141 4.760 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -13.015 -5.469 4.363 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -14.544 -7.085 4.709 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -15.127 -7.507 6.323 1.00 0.00 H new ATOM 76 N GLN A 15 -8.683 -4.652 6.409 1.00 0.00 N ATOM 77 CA GLN A 15 -7.435 -3.936 6.645 1.00 0.00 C ATOM 78 C GLN A 15 -7.450 -2.616 5.877 1.00 0.00 C ATOM 79 O GLN A 15 -7.454 -2.607 4.645 1.00 0.00 O ATOM 80 CB GLN A 15 -6.246 -4.802 6.211 1.00 0.00 C ATOM 81 CG GLN A 15 -4.886 -4.151 6.437 1.00 0.00 C ATOM 82 CD GLN A 15 -3.735 -5.059 6.045 1.00 0.00 C ATOM 83 OE1 GLN A 15 -3.222 -5.823 6.865 1.00 0.00 O ATOM 84 NE2 GLN A 15 -3.323 -4.987 4.787 1.00 0.00 N ATOM 0 H GLN A 15 -8.563 -5.565 5.971 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.333 -3.721 7.709 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.280 -5.746 6.755 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.351 -5.040 5.153 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.829 -3.228 5.861 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.788 -3.878 7.488 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.774 -4.341 4.139 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.555 -5.577 4.467 1.00 0.00 H new ATOM 93 N ASN A 16 -7.480 -1.507 6.606 1.00 0.00 N ATOM 94 CA ASN A 16 -7.633 -0.195 5.991 1.00 0.00 C ATOM 95 C ASN A 16 -6.331 0.281 5.354 1.00 0.00 C ATOM 96 O ASN A 16 -5.234 -0.106 5.763 1.00 0.00 O ATOM 97 CB ASN A 16 -8.145 0.841 7.012 1.00 0.00 C ATOM 98 CG ASN A 16 -7.189 1.106 8.176 1.00 0.00 C ATOM 99 OD1 ASN A 16 -5.969 1.024 8.043 1.00 0.00 O ATOM 100 ND2 ASN A 16 -7.743 1.437 9.334 1.00 0.00 N ATOM 0 H ASN A 16 -7.400 -1.490 7.623 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.376 -0.294 5.200 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.336 1.781 6.493 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.099 0.498 7.412 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.154 1.631 10.144 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.758 1.497 9.415 1.00 0.00 H new ATOM 107 N CYS A 17 -6.476 1.105 4.333 1.00 0.00 N ATOM 108 CA CYS A 17 -5.354 1.778 3.708 1.00 0.00 C ATOM 109 C CYS A 17 -5.079 3.091 4.435 1.00 0.00 C ATOM 110 O CYS A 17 -5.845 4.040 4.284 1.00 0.00 O ATOM 111 CB CYS A 17 -5.680 2.085 2.247 1.00 0.00 C ATOM 112 SG CYS A 17 -4.500 3.223 1.462 1.00 0.00 S ATOM 0 H CYS A 17 -7.379 1.327 3.913 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.479 1.130 3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.701 1.152 1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.680 2.515 2.189 1.00 0.00 H new ATOM 117 N PRO A 18 -3.977 3.187 5.200 1.00 0.00 N ATOM 118 CA PRO A 18 -3.629 4.415 5.930 1.00 0.00 C ATOM 119 C PRO A 18 -3.355 5.570 4.971 1.00 0.00 C ATOM 120 O PRO A 18 -3.606 6.733 5.284 1.00 0.00 O ATOM 121 CB PRO A 18 -2.352 4.043 6.706 1.00 0.00 C ATOM 122 CG PRO A 18 -2.288 2.551 6.686 1.00 0.00 C ATOM 123 CD PRO A 18 -3.000 2.110 5.436 1.00 0.00 C ATOM 0 HA PRO A 18 -4.437 4.750 6.580 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.469 4.479 6.239 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.391 4.420 7.728 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.254 2.207 6.685 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.763 2.130 7.572 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.311 2.002 4.598 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.490 1.146 5.572 1.00 0.00 H new ATOM 131 N ILE A 19 -2.885 5.209 3.778 1.00 0.00 N ATOM 132 CA ILE A 19 -2.440 6.174 2.768 1.00 0.00 C ATOM 133 C ILE A 19 -3.550 7.172 2.406 1.00 0.00 C ATOM 134 O ILE A 19 -3.275 8.265 1.915 1.00 0.00 O ATOM 135 CB ILE A 19 -1.959 5.454 1.473 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.162 4.177 1.810 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.115 6.397 0.613 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.034 4.401 2.711 1.00 0.00 C ATOM 0 H ILE A 19 -2.801 4.237 3.482 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.606 6.721 3.207 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.843 5.162 0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.832 3.462 2.288 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.820 3.722 0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.789 5.875 -0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.711 7.265 0.333 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.243 6.723 1.179 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.534 3.450 2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.729 5.089 2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.299 4.825 3.658 1.00 0.00 H new ATOM 150 N CYS A 20 -4.805 6.785 2.635 1.00 0.00 N ATOM 151 CA CYS A 20 -5.944 7.666 2.348 1.00 0.00 C ATOM 152 C CYS A 20 -7.175 7.253 3.163 1.00 0.00 C ATOM 153 O CYS A 20 -8.289 7.701 2.890 1.00 0.00 O ATOM 154 CB CYS A 20 -6.273 7.639 0.845 1.00 0.00 C ATOM 155 SG CYS A 20 -6.895 6.030 0.250 1.00 0.00 S ATOM 0 H CYS A 20 -5.061 5.874 3.016 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.668 8.681 2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.018 8.406 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.377 7.901 0.283 1.00 0.00 H new ATOM 160 N LEU A 21 -6.953 6.414 4.183 1.00 0.00 N ATOM 161 CA LEU A 21 -8.030 5.859 5.010 1.00 0.00 C ATOM 162 C LEU A 21 -9.193 5.346 4.153 1.00 0.00 C ATOM 163 O LEU A 21 -10.292 5.902 4.159 1.00 0.00 O ATOM 164 CB LEU A 21 -8.497 6.887 6.052 1.00 0.00 C ATOM 165 CG LEU A 21 -7.405 7.328 7.044 1.00 0.00 C ATOM 166 CD1 LEU A 21 -7.945 8.357 8.030 1.00 0.00 C ATOM 167 CD2 LEU A 21 -6.821 6.123 7.783 1.00 0.00 C ATOM 0 H LEU A 21 -6.022 6.101 4.457 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.633 4.998 5.547 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.875 7.767 5.532 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.331 6.465 6.613 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.604 7.797 6.473 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.153 8.651 8.719 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.296 9.233 7.485 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.772 7.923 8.592 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.052 6.460 8.478 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.612 5.616 8.336 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.382 5.432 7.063 1.00 0.00 H new ATOM 179 N GLU A 22 -8.914 4.278 3.407 1.00 0.00 N ATOM 180 CA GLU A 22 -9.894 3.640 2.524 1.00 0.00 C ATOM 181 C GLU A 22 -9.818 2.122 2.671 1.00 0.00 C ATOM 182 O GLU A 22 -9.026 1.613 3.462 1.00 0.00 O ATOM 183 CB GLU A 22 -9.647 4.042 1.059 1.00 0.00 C ATOM 184 CG GLU A 22 -10.122 5.448 0.707 1.00 0.00 C ATOM 185 CD GLU A 22 -11.633 5.594 0.811 1.00 0.00 C ATOM 186 OE1 GLU A 22 -12.352 5.034 -0.049 1.00 0.00 O ATOM 187 OE2 GLU A 22 -12.117 6.252 1.755 1.00 0.00 O ATOM 0 H GLU A 22 -7.999 3.828 3.397 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.890 3.977 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.580 3.968 0.849 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.150 3.327 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.644 6.167 1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.805 5.692 -0.307 1.00 0.00 H new ATOM 194 N ASP A 23 -10.625 1.412 1.894 1.00 0.00 N ATOM 195 CA ASP A 23 -10.702 -0.048 1.968 1.00 0.00 C ATOM 196 C ASP A 23 -9.513 -0.713 1.266 1.00 0.00 C ATOM 197 O ASP A 23 -8.917 -0.140 0.350 1.00 0.00 O ATOM 198 CB ASP A 23 -12.019 -0.528 1.338 1.00 0.00 C ATOM 199 CG ASP A 23 -12.158 -2.043 1.320 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.550 -2.623 2.356 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.879 -2.660 0.267 1.00 0.00 O ATOM 0 H ASP A 23 -11.244 1.826 1.196 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.669 -0.335 3.019 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.856 -0.099 1.890 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.084 -0.152 0.317 1.00 0.00 H new ATOM 206 N ILE A 24 -9.159 -1.909 1.735 1.00 0.00 N ATOM 207 CA ILE A 24 -8.157 -2.759 1.093 1.00 0.00 C ATOM 208 C ILE A 24 -8.524 -4.229 1.312 1.00 0.00 C ATOM 209 O ILE A 24 -9.079 -4.583 2.356 1.00 0.00 O ATOM 210 CB ILE A 24 -6.726 -2.462 1.634 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.051 -1.371 0.789 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.865 -3.725 1.691 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.644 -1.036 1.230 1.00 0.00 C ATOM 0 H ILE A 24 -9.563 -2.318 2.578 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.149 -2.542 0.025 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.826 -2.098 2.657 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.028 -1.694 -0.252 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.658 -0.467 0.829 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.876 -3.474 2.074 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.334 -4.456 2.350 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.771 -4.147 0.690 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.236 -0.258 0.585 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.660 -0.681 2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.020 -1.927 1.163 1.00 0.00 H new ATOM 225 N HIS A 25 -8.225 -5.082 0.330 1.00 0.00 N ATOM 226 CA HIS A 25 -8.581 -6.498 0.414 1.00 0.00 C ATOM 227 C HIS A 25 -7.353 -7.385 0.153 1.00 0.00 C ATOM 228 O HIS A 25 -6.254 -6.878 -0.075 1.00 0.00 O ATOM 229 CB HIS A 25 -9.729 -6.814 -0.563 1.00 0.00 C ATOM 230 CG HIS A 25 -10.515 -8.040 -0.198 1.00 0.00 C ATOM 231 ND1 HIS A 25 -11.015 -8.924 -1.129 1.00 0.00 N ATOM 232 CD2 HIS A 25 -10.889 -8.525 1.011 1.00 0.00 C ATOM 233 CE1 HIS A 25 -11.658 -9.895 -0.512 1.00 0.00 C ATOM 234 NE2 HIS A 25 -11.596 -9.678 0.785 1.00 0.00 N ATOM 0 H HIS A 25 -7.740 -4.818 -0.528 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.929 -6.716 1.424 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.404 -5.960 -0.604 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.317 -6.943 -1.564 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.671 -8.085 1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.152 -10.728 -0.990 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -12.007 -10.272 1.505 1.00 0.00 H new ATOM 243 N THR A 26 -7.557 -8.702 0.175 1.00 0.00 N ATOM 244 CA THR A 26 -6.467 -9.677 0.218 1.00 0.00 C ATOM 245 C THR A 26 -5.694 -9.806 -1.104 1.00 0.00 C ATOM 246 O THR A 26 -4.491 -10.068 -1.091 1.00 0.00 O ATOM 247 CB THR A 26 -7.031 -11.063 0.606 1.00 0.00 C ATOM 248 OG1 THR A 26 -7.955 -10.916 1.695 1.00 0.00 O ATOM 249 CG2 THR A 26 -5.918 -12.029 1.005 1.00 0.00 C ATOM 0 H THR A 26 -8.485 -9.124 0.163 1.00 0.00 H new ATOM 0 HA THR A 26 -5.760 -9.311 0.962 1.00 0.00 H new ATOM 0 HB THR A 26 -7.540 -11.477 -0.264 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.314 -11.794 1.940 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.351 -12.993 1.271 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.231 -12.158 0.168 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.376 -11.626 1.860 1.00 0.00 H new ATOM 257 N SER A 27 -6.376 -9.638 -2.235 1.00 0.00 N ATOM 258 CA SER A 27 -5.774 -9.925 -3.541 1.00 0.00 C ATOM 259 C SER A 27 -4.519 -9.083 -3.792 1.00 0.00 C ATOM 260 O SER A 27 -4.586 -7.854 -3.869 1.00 0.00 O ATOM 261 CB SER A 27 -6.786 -9.695 -4.668 1.00 0.00 C ATOM 262 OG SER A 27 -6.245 -10.061 -5.931 1.00 0.00 O ATOM 0 H SER A 27 -7.340 -9.307 -2.277 1.00 0.00 H new ATOM 0 HA SER A 27 -5.479 -10.974 -3.531 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.688 -10.276 -4.474 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.081 -8.646 -4.686 1.00 0.00 H new ATOM 0 HG SER A 27 -6.966 -10.367 -6.520 1.00 0.00 H new ATOM 268 N ARG A 28 -3.379 -9.766 -3.942 1.00 0.00 N ATOM 269 CA ARG A 28 -2.110 -9.107 -4.262 1.00 0.00 C ATOM 270 C ARG A 28 -2.079 -8.729 -5.743 1.00 0.00 C ATOM 271 O ARG A 28 -1.147 -8.072 -6.211 1.00 0.00 O ATOM 272 CB ARG A 28 -0.902 -10.013 -3.939 1.00 0.00 C ATOM 273 CG ARG A 28 -0.741 -10.376 -2.461 1.00 0.00 C ATOM 274 CD ARG A 28 -1.789 -11.377 -2.000 1.00 0.00 C ATOM 275 NE ARG A 28 -1.635 -11.735 -0.591 1.00 0.00 N ATOM 276 CZ ARG A 28 -2.338 -12.692 0.016 1.00 0.00 C ATOM 277 NH1 ARG A 28 -3.236 -13.396 -0.666 1.00 0.00 N ATOM 278 NH2 ARG A 28 -2.144 -12.939 1.304 1.00 0.00 N ATOM 0 H ARG A 28 -3.310 -10.779 -3.846 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.038 -8.210 -3.647 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.993 -10.934 -4.516 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.007 -9.515 -4.276 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.253 -10.791 -2.296 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.813 -9.472 -1.856 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.783 -10.958 -2.159 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.721 -12.277 -2.611 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.948 -11.222 -0.039 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.389 -13.205 -1.656 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.772 -14.127 -0.199 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.458 -12.397 1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.681 -13.671 1.770 1.00 0.00 H new ATOM 292 N VAL A 29 -3.096 -9.176 -6.477 1.00 0.00 N ATOM 293 CA VAL A 29 -3.226 -8.864 -7.896 1.00 0.00 C ATOM 294 C VAL A 29 -3.966 -7.539 -8.066 1.00 0.00 C ATOM 295 O VAL A 29 -3.682 -6.762 -8.981 1.00 0.00 O ATOM 296 CB VAL A 29 -3.988 -9.984 -8.649 1.00 0.00 C ATOM 297 CG1 VAL A 29 -3.993 -9.721 -10.154 1.00 0.00 C ATOM 298 CG2 VAL A 29 -3.387 -11.353 -8.330 1.00 0.00 C ATOM 0 H VAL A 29 -3.846 -9.760 -6.108 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.225 -8.786 -8.320 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.023 -9.983 -8.308 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.533 -10.520 -10.661 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.482 -8.768 -10.355 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.967 -9.687 -10.521 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.936 -12.126 -8.868 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.341 -11.371 -8.636 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.455 -11.539 -7.258 1.00 0.00 H new ATOM 308 N VAL A 30 -4.923 -7.294 -7.173 1.00 0.00 N ATOM 309 CA VAL A 30 -5.667 -6.038 -7.157 1.00 0.00 C ATOM 310 C VAL A 30 -4.855 -4.963 -6.441 1.00 0.00 C ATOM 311 O VAL A 30 -4.580 -3.898 -7.001 1.00 0.00 O ATOM 312 CB VAL A 30 -7.043 -6.204 -6.459 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.799 -4.875 -6.411 1.00 0.00 C ATOM 314 CG2 VAL A 30 -7.873 -7.277 -7.166 1.00 0.00 C ATOM 0 H VAL A 30 -5.202 -7.954 -6.447 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.844 -5.739 -8.190 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.868 -6.524 -5.432 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.760 -5.020 -5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.213 -4.143 -5.856 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.964 -4.514 -7.426 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.835 -7.382 -6.665 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.034 -6.987 -8.204 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.342 -8.228 -7.134 1.00 0.00 H new ATOM 324 N ALA A 31 -4.459 -5.260 -5.206 1.00 0.00 N ATOM 325 CA ALA A 31 -3.635 -4.357 -4.415 1.00 0.00 C ATOM 326 C ALA A 31 -2.166 -4.730 -4.574 1.00 0.00 C ATOM 327 O ALA A 31 -1.786 -5.878 -4.349 1.00 0.00 O ATOM 328 CB ALA A 31 -4.050 -4.407 -2.946 1.00 0.00 C ATOM 0 H ALA A 31 -4.700 -6.129 -4.730 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.779 -3.337 -4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.425 -3.727 -2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.094 -4.108 -2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.928 -5.422 -2.568 1.00 0.00 H new ATOM 334 N HIS A 32 -1.348 -3.762 -4.971 1.00 0.00 N ATOM 335 CA HIS A 32 0.073 -4.003 -5.199 1.00 0.00 C ATOM 336 C HIS A 32 0.774 -4.303 -3.876 1.00 0.00 C ATOM 337 O HIS A 32 0.572 -3.598 -2.885 1.00 0.00 O ATOM 338 CB HIS A 32 0.727 -2.790 -5.881 1.00 0.00 C ATOM 339 CG HIS A 32 2.143 -3.038 -6.328 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.512 -3.119 -7.654 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.281 -3.229 -5.616 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.808 -3.352 -7.736 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.296 -3.421 -6.514 1.00 0.00 N ATOM 0 H HIS A 32 -1.645 -2.801 -5.142 1.00 0.00 H new ATOM 0 HA HIS A 32 0.175 -4.865 -5.858 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.128 -2.503 -6.745 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.716 -1.946 -5.191 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.370 -3.230 -4.540 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.373 -3.467 -8.649 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.273 -3.590 -6.276 1.00 0.00 H new ATOM 352 N VAL A 33 1.589 -5.352 -3.867 1.00 0.00 N ATOM 353 CA VAL A 33 2.332 -5.737 -2.673 1.00 0.00 C ATOM 354 C VAL A 33 3.673 -4.996 -2.597 1.00 0.00 C ATOM 355 O VAL A 33 4.526 -5.130 -3.478 1.00 0.00 O ATOM 356 CB VAL A 33 2.556 -7.275 -2.619 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.274 -7.781 -3.870 1.00 0.00 C ATOM 358 CG2 VAL A 33 3.316 -7.669 -1.353 1.00 0.00 C ATOM 0 H VAL A 33 1.752 -5.952 -4.675 1.00 0.00 H new ATOM 0 HA VAL A 33 1.733 -5.452 -1.808 1.00 0.00 H new ATOM 0 HB VAL A 33 1.576 -7.751 -2.590 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.414 -8.860 -3.798 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.675 -7.551 -4.751 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.246 -7.294 -3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.461 -8.749 -1.337 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.286 -7.172 -1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.744 -7.367 -0.476 1.00 0.00 H new ATOM 368 N LEU A 34 3.823 -4.176 -1.561 1.00 0.00 N ATOM 369 CA LEU A 34 5.078 -3.472 -1.291 1.00 0.00 C ATOM 370 C LEU A 34 6.184 -4.468 -0.933 1.00 0.00 C ATOM 371 O LEU A 34 5.900 -5.558 -0.437 1.00 0.00 O ATOM 372 CB LEU A 34 4.900 -2.472 -0.133 1.00 0.00 C ATOM 373 CG LEU A 34 4.018 -1.249 -0.426 1.00 0.00 C ATOM 374 CD1 LEU A 34 3.915 -0.356 0.809 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.567 -0.459 -1.612 1.00 0.00 C ATOM 0 H LEU A 34 3.084 -3.980 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 34 5.360 -2.929 -2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.476 -3.005 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.886 -2.119 0.170 1.00 0.00 H new ATOM 0 HG LEU A 34 3.019 -1.602 -0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.287 0.506 0.584 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.475 -0.921 1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.910 -0.015 1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.927 0.403 -1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.577 -0.118 -1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.589 -1.097 -2.495 1.00 0.00 H new ATOM 387 N PRO A 35 7.466 -4.092 -1.147 1.00 0.00 N ATOM 388 CA PRO A 35 8.616 -4.949 -0.809 1.00 0.00 C ATOM 389 C PRO A 35 8.661 -5.306 0.680 1.00 0.00 C ATOM 390 O PRO A 35 9.387 -6.210 1.092 1.00 0.00 O ATOM 391 CB PRO A 35 9.838 -4.092 -1.192 1.00 0.00 C ATOM 392 CG PRO A 35 9.318 -3.080 -2.156 1.00 0.00 C ATOM 393 CD PRO A 35 7.895 -2.813 -1.749 1.00 0.00 C ATOM 0 HA PRO A 35 8.572 -5.905 -1.331 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.274 -3.613 -0.315 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.620 -4.701 -1.644 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.912 -2.167 -2.121 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.368 -3.454 -3.179 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.828 -1.991 -1.036 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.276 -2.544 -2.605 1.00 0.00 H new ATOM 401 N CYS A 36 7.884 -4.578 1.482 1.00 0.00 N ATOM 402 CA CYS A 36 7.833 -4.789 2.931 1.00 0.00 C ATOM 403 C CYS A 36 6.578 -5.580 3.322 1.00 0.00 C ATOM 404 O CYS A 36 6.233 -5.671 4.499 1.00 0.00 O ATOM 405 CB CYS A 36 7.863 -3.434 3.639 1.00 0.00 C ATOM 406 SG CYS A 36 7.974 -3.496 5.460 1.00 0.00 S ATOM 0 H CYS A 36 7.275 -3.830 1.150 1.00 0.00 H new ATOM 0 HA CYS A 36 8.700 -5.373 3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.713 -2.866 3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.963 -2.882 3.367 1.00 0.00 H new ATOM 411 N GLY A 37 5.890 -6.129 2.318 1.00 0.00 N ATOM 412 CA GLY A 37 4.787 -7.049 2.562 1.00 0.00 C ATOM 413 C GLY A 37 3.458 -6.366 2.845 1.00 0.00 C ATOM 414 O GLY A 37 2.571 -6.962 3.458 1.00 0.00 O ATOM 0 H GLY A 37 6.080 -5.950 1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.672 -7.699 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.042 -7.688 3.407 1.00 0.00 H new ATOM 418 N HIS A 38 3.310 -5.117 2.412 1.00 0.00 N ATOM 419 CA HIS A 38 2.043 -4.392 2.587 1.00 0.00 C ATOM 420 C HIS A 38 1.262 -4.345 1.287 1.00 0.00 C ATOM 421 O HIS A 38 1.837 -4.470 0.213 1.00 0.00 O ATOM 422 CB HIS A 38 2.287 -2.969 3.076 1.00 0.00 C ATOM 423 CG HIS A 38 3.109 -2.904 4.310 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.878 -3.660 5.436 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.194 -2.157 4.574 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.819 -3.352 6.329 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.643 -2.440 5.849 1.00 0.00 N ATOM 0 H HIS A 38 4.041 -4.585 1.941 1.00 0.00 H new ATOM 0 HA HIS A 38 1.463 -4.931 3.336 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.782 -2.402 2.288 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.327 -2.487 3.261 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.123 -4.334 5.564 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.644 -1.447 3.896 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.896 -3.790 7.313 1.00 0.00 H new ATOM 435 N LEU A 39 -0.046 -4.167 1.390 1.00 0.00 N ATOM 436 CA LEU A 39 -0.902 -4.056 0.224 1.00 0.00 C ATOM 437 C LEU A 39 -1.491 -2.652 0.116 1.00 0.00 C ATOM 438 O LEU A 39 -1.827 -2.029 1.123 1.00 0.00 O ATOM 439 CB LEU A 39 -2.015 -5.101 0.313 1.00 0.00 C ATOM 440 CG LEU A 39 -1.558 -6.553 0.109 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.713 -7.526 0.342 1.00 0.00 C ATOM 442 CD2 LEU A 39 -0.973 -6.734 -1.289 1.00 0.00 C ATOM 0 H LEU A 39 -0.540 -4.096 2.280 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.309 -4.237 -0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.492 -5.020 1.290 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.774 -4.866 -0.433 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.781 -6.773 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.364 -8.548 0.192 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.082 -7.415 1.362 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.518 -7.310 -0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.654 -7.768 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.730 -6.492 -2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.117 -6.071 -1.414 1.00 0.00 H new ATOM 454 N LEU A 40 -1.579 -2.153 -1.114 1.00 0.00 N ATOM 455 CA LEU A 40 -2.211 -0.865 -1.403 1.00 0.00 C ATOM 456 C LEU A 40 -2.648 -0.815 -2.869 1.00 0.00 C ATOM 457 O LEU A 40 -2.036 -1.453 -3.726 1.00 0.00 O ATOM 458 CB LEU A 40 -1.276 0.323 -1.075 1.00 0.00 C ATOM 459 CG LEU A 40 0.237 0.036 -1.057 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.721 -0.491 -2.403 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.007 1.297 -0.667 1.00 0.00 C ATOM 0 H LEU A 40 -1.215 -2.629 -1.940 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.088 -0.772 -0.762 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.463 1.112 -1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.558 0.717 -0.099 1.00 0.00 H new ATOM 0 HG LEU A 40 0.424 -0.738 -0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.793 -0.683 -2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.197 -1.417 -2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.520 0.249 -3.177 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.076 1.082 -0.657 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.802 2.087 -1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.693 1.623 0.325 1.00 0.00 H new ATOM 473 N HIS A 41 -3.713 -0.066 -3.148 1.00 0.00 N ATOM 474 CA HIS A 41 -4.221 0.074 -4.518 1.00 0.00 C ATOM 475 C HIS A 41 -3.207 0.780 -5.421 1.00 0.00 C ATOM 476 O HIS A 41 -2.273 1.425 -4.936 1.00 0.00 O ATOM 477 CB HIS A 41 -5.574 0.815 -4.558 1.00 0.00 C ATOM 478 CG HIS A 41 -5.940 1.530 -3.301 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.554 0.941 -2.224 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.725 2.809 -2.951 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.680 1.868 -1.270 1.00 0.00 C ATOM 482 NE2 HIS A 41 -6.182 3.032 -1.657 1.00 0.00 N ATOM 0 H HIS A 41 -4.242 0.454 -2.448 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.378 -0.936 -4.897 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.552 1.536 -5.375 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.359 0.095 -4.790 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -6.859 -0.030 -2.163 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -5.265 3.555 -3.582 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.131 1.690 -0.305 1.00 0.00 H new ATOM 490 N ARG A 42 -3.447 0.679 -6.729 1.00 0.00 N ATOM 491 CA ARG A 42 -2.513 1.134 -7.767 1.00 0.00 C ATOM 492 C ARG A 42 -1.997 2.553 -7.522 1.00 0.00 C ATOM 493 O ARG A 42 -0.808 2.750 -7.264 1.00 0.00 O ATOM 494 CB ARG A 42 -3.188 1.063 -9.143 1.00 0.00 C ATOM 495 CG ARG A 42 -3.637 -0.339 -9.539 1.00 0.00 C ATOM 496 CD ARG A 42 -2.465 -1.311 -9.614 1.00 0.00 C ATOM 497 NE ARG A 42 -1.456 -0.877 -10.581 1.00 0.00 N ATOM 498 CZ ARG A 42 -0.821 -1.693 -11.420 1.00 0.00 C ATOM 499 NH1 ARG A 42 -1.092 -2.992 -11.424 1.00 0.00 N ATOM 500 NH2 ARG A 42 0.086 -1.211 -12.257 1.00 0.00 N ATOM 0 H ARG A 42 -4.305 0.275 -7.105 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.651 0.467 -7.732 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.053 1.726 -9.147 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.496 1.439 -9.896 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.366 -0.705 -8.816 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.139 -0.300 -10.506 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.007 -1.404 -8.629 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.831 -2.300 -9.890 1.00 0.00 H new ATOM 0 HE ARG A 42 -1.224 0.116 -10.615 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.789 -3.369 -10.782 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.603 -3.613 -12.069 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.299 -0.213 -12.259 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.571 -1.838 -12.899 1.00 0.00 H new ATOM 514 N THR A 43 -2.889 3.534 -7.600 1.00 0.00 N ATOM 515 CA THR A 43 -2.502 4.937 -7.481 1.00 0.00 C ATOM 516 C THR A 43 -1.803 5.197 -6.147 1.00 0.00 C ATOM 517 O THR A 43 -0.788 5.895 -6.088 1.00 0.00 O ATOM 518 CB THR A 43 -3.732 5.861 -7.625 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.403 5.569 -8.862 1.00 0.00 O ATOM 520 CG2 THR A 43 -3.331 7.334 -7.595 1.00 0.00 C ATOM 0 H THR A 43 -3.887 3.384 -7.745 1.00 0.00 H new ATOM 0 HA THR A 43 -1.804 5.160 -8.288 1.00 0.00 H new ATOM 0 HB THR A 43 -4.399 5.677 -6.783 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.185 6.152 -8.956 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.220 7.955 -7.699 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.840 7.558 -6.648 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.646 7.541 -8.417 1.00 0.00 H new ATOM 528 N CYS A 44 -2.325 4.589 -5.087 1.00 0.00 N ATOM 529 CA CYS A 44 -1.748 4.750 -3.753 1.00 0.00 C ATOM 530 C CYS A 44 -0.350 4.131 -3.687 1.00 0.00 C ATOM 531 O CYS A 44 0.500 4.586 -2.922 1.00 0.00 O ATOM 532 CB CYS A 44 -2.660 4.125 -2.691 1.00 0.00 C ATOM 533 SG CYS A 44 -3.488 5.318 -1.587 1.00 0.00 S ATOM 0 H CYS A 44 -3.144 3.982 -5.123 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.660 5.817 -3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.422 3.529 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.069 3.440 -2.083 1.00 0.00 H new ATOM 538 N TYR A 45 -0.121 3.093 -4.495 1.00 0.00 N ATOM 539 CA TYR A 45 1.181 2.440 -4.555 1.00 0.00 C ATOM 540 C TYR A 45 2.235 3.407 -5.065 1.00 0.00 C ATOM 541 O TYR A 45 3.245 3.639 -4.408 1.00 0.00 O ATOM 542 CB TYR A 45 1.145 1.200 -5.465 1.00 0.00 C ATOM 543 CG TYR A 45 2.529 0.698 -5.854 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.436 0.273 -4.886 1.00 0.00 C ATOM 545 CD2 TYR A 45 2.937 0.676 -7.186 1.00 0.00 C ATOM 546 CE1 TYR A 45 4.701 -0.161 -5.234 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.202 0.245 -7.538 1.00 0.00 C ATOM 548 CZ TYR A 45 5.079 -0.173 -6.560 1.00 0.00 C ATOM 549 OH TYR A 45 6.342 -0.599 -6.909 1.00 0.00 O ATOM 0 H TYR A 45 -0.823 2.689 -5.115 1.00 0.00 H new ATOM 0 HA TYR A 45 1.435 2.122 -3.544 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.606 0.401 -4.957 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.585 1.438 -6.369 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.146 0.283 -3.846 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.253 1.001 -7.956 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.391 -0.489 -4.471 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.502 0.236 -8.575 1.00 0.00 H new ATOM 0 HH TYR A 45 6.448 -0.547 -7.882 1.00 0.00 H new ATOM 559 N GLU A 46 1.980 3.970 -6.237 1.00 0.00 N ATOM 560 CA GLU A 46 2.939 4.849 -6.889 1.00 0.00 C ATOM 561 C GLU A 46 3.265 6.048 -6.009 1.00 0.00 C ATOM 562 O GLU A 46 4.433 6.347 -5.772 1.00 0.00 O ATOM 563 CB GLU A 46 2.400 5.304 -8.246 1.00 0.00 C ATOM 564 CG GLU A 46 2.208 4.159 -9.231 1.00 0.00 C ATOM 565 CD GLU A 46 1.657 4.626 -10.568 1.00 0.00 C ATOM 566 OE1 GLU A 46 2.450 5.089 -11.414 1.00 0.00 O ATOM 567 OE2 GLU A 46 0.423 4.541 -10.774 1.00 0.00 O ATOM 0 H GLU A 46 1.114 3.833 -6.757 1.00 0.00 H new ATOM 0 HA GLU A 46 3.862 4.292 -7.050 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.447 5.812 -8.099 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.087 6.033 -8.676 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.163 3.658 -9.391 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.530 3.423 -8.799 1.00 0.00 H new ATOM 574 N GLU A 47 2.230 6.708 -5.501 1.00 0.00 N ATOM 575 CA GLU A 47 2.409 7.887 -4.660 1.00 0.00 C ATOM 576 C GLU A 47 3.277 7.564 -3.440 1.00 0.00 C ATOM 577 O GLU A 47 4.181 8.329 -3.091 1.00 0.00 O ATOM 578 CB GLU A 47 1.045 8.439 -4.228 1.00 0.00 C ATOM 579 CG GLU A 47 0.137 8.809 -5.398 1.00 0.00 C ATOM 580 CD GLU A 47 0.702 9.928 -6.266 1.00 0.00 C ATOM 581 OE1 GLU A 47 1.557 9.652 -7.134 1.00 0.00 O ATOM 582 OE2 GLU A 47 0.295 11.096 -6.084 1.00 0.00 O ATOM 0 H GLU A 47 1.257 6.446 -5.657 1.00 0.00 H new ATOM 0 HA GLU A 47 2.925 8.651 -5.242 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.541 7.697 -3.609 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.200 9.321 -3.606 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.027 7.926 -6.016 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.836 9.113 -5.012 1.00 0.00 H new ATOM 589 N MET A 48 3.019 6.418 -2.812 1.00 0.00 N ATOM 590 CA MET A 48 3.792 5.985 -1.650 1.00 0.00 C ATOM 591 C MET A 48 5.220 5.624 -2.065 1.00 0.00 C ATOM 592 O MET A 48 6.190 6.034 -1.427 1.00 0.00 O ATOM 593 CB MET A 48 3.105 4.782 -0.978 1.00 0.00 C ATOM 594 CG MET A 48 3.792 4.288 0.295 1.00 0.00 C ATOM 595 SD MET A 48 5.387 3.498 -0.012 1.00 0.00 S ATOM 596 CE MET A 48 5.943 3.181 1.661 1.00 0.00 C ATOM 0 H MET A 48 2.280 5.772 -3.089 1.00 0.00 H new ATOM 0 HA MET A 48 3.840 6.805 -0.933 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.077 5.054 -0.738 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.059 3.960 -1.693 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.936 5.130 0.972 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.136 3.581 0.802 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.918 2.694 1.634 1.00 0.00 H new ATOM 0 HE2 MET A 48 6.023 4.124 2.203 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.227 2.532 2.165 1.00 0.00 H new ATOM 606 N LEU A 49 5.327 4.891 -3.168 1.00 0.00 N ATOM 607 CA LEU A 49 6.601 4.363 -3.655 1.00 0.00 C ATOM 608 C LEU A 49 7.526 5.504 -4.094 1.00 0.00 C ATOM 609 O LEU A 49 8.748 5.426 -3.940 1.00 0.00 O ATOM 610 CB LEU A 49 6.320 3.383 -4.817 1.00 0.00 C ATOM 611 CG LEU A 49 7.445 2.396 -5.195 1.00 0.00 C ATOM 612 CD1 LEU A 49 8.579 3.091 -5.938 1.00 0.00 C ATOM 613 CD2 LEU A 49 7.965 1.673 -3.953 1.00 0.00 C ATOM 0 H LEU A 49 4.530 4.644 -3.754 1.00 0.00 H new ATOM 0 HA LEU A 49 7.111 3.828 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.433 2.803 -4.563 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.074 3.970 -5.702 1.00 0.00 H new ATOM 0 HG LEU A 49 7.022 1.655 -5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.351 2.363 -6.187 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.193 3.538 -6.854 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.005 3.870 -5.305 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.757 0.982 -4.240 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.358 2.403 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.150 1.118 -3.487 1.00 0.00 H new ATOM 625 N LYS A 50 6.928 6.565 -4.627 1.00 0.00 N ATOM 626 CA LYS A 50 7.670 7.748 -5.069 1.00 0.00 C ATOM 627 C LYS A 50 8.453 8.366 -3.912 1.00 0.00 C ATOM 628 O LYS A 50 9.553 8.889 -4.098 1.00 0.00 O ATOM 629 CB LYS A 50 6.701 8.783 -5.665 1.00 0.00 C ATOM 630 CG LYS A 50 6.177 8.417 -7.055 1.00 0.00 C ATOM 631 CD LYS A 50 4.880 9.150 -7.397 1.00 0.00 C ATOM 632 CE LYS A 50 5.000 10.659 -7.226 1.00 0.00 C ATOM 633 NZ LYS A 50 3.704 11.339 -7.484 1.00 0.00 N ATOM 0 H LYS A 50 5.920 6.632 -4.766 1.00 0.00 H new ATOM 0 HA LYS A 50 8.382 7.440 -5.835 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.854 8.904 -4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.205 9.748 -5.721 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.935 8.656 -7.801 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.008 7.341 -7.106 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.600 8.925 -8.426 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.077 8.778 -6.760 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.337 10.886 -6.215 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.757 11.045 -7.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.688 12.254 -6.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.591 11.495 -8.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.925 10.744 -7.137 1.00 0.00 H new ATOM 647 N GLU A 51 7.884 8.292 -2.716 1.00 0.00 N ATOM 648 CA GLU A 51 8.495 8.889 -1.533 1.00 0.00 C ATOM 649 C GLU A 51 9.299 7.852 -0.750 1.00 0.00 C ATOM 650 O GLU A 51 10.379 8.147 -0.238 1.00 0.00 O ATOM 651 CB GLU A 51 7.409 9.511 -0.651 1.00 0.00 C ATOM 652 CG GLU A 51 6.606 10.594 -1.361 1.00 0.00 C ATOM 653 CD GLU A 51 5.535 11.204 -0.478 1.00 0.00 C ATOM 654 OE1 GLU A 51 5.869 12.074 0.353 1.00 0.00 O ATOM 655 OE2 GLU A 51 4.355 10.823 -0.609 1.00 0.00 O ATOM 0 H GLU A 51 6.996 7.822 -2.538 1.00 0.00 H new ATOM 0 HA GLU A 51 9.185 9.670 -1.851 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.731 8.727 -0.314 1.00 0.00 H new ATOM 0 HB3 GLU A 51 7.872 9.936 0.239 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.282 11.379 -1.699 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.140 10.170 -2.250 1.00 0.00 H new ATOM 662 N GLY A 52 8.767 6.635 -0.678 1.00 0.00 N ATOM 663 CA GLY A 52 9.429 5.560 0.045 1.00 0.00 C ATOM 664 C GLY A 52 9.514 5.833 1.536 1.00 0.00 C ATOM 665 O GLY A 52 10.415 5.334 2.215 1.00 0.00 O ATOM 0 H GLY A 52 7.882 6.372 -1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.889 4.628 -0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.434 5.422 -0.354 1.00 0.00 H new ATOM 669 N TYR A 53 8.568 6.624 2.041 1.00 0.00 N ATOM 670 CA TYR A 53 8.547 7.022 3.450 1.00 0.00 C ATOM 671 C TYR A 53 8.184 5.840 4.353 1.00 0.00 C ATOM 672 O TYR A 53 7.918 4.738 3.870 1.00 0.00 O ATOM 673 CB TYR A 53 7.560 8.186 3.665 1.00 0.00 C ATOM 674 CG TYR A 53 6.107 7.849 3.354 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.641 7.813 2.043 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.202 7.577 4.376 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.321 7.514 1.761 1.00 0.00 C ATOM 678 CE2 TYR A 53 3.880 7.275 4.100 1.00 0.00 C ATOM 679 CZ TYR A 53 3.445 7.245 2.792 1.00 0.00 C ATOM 680 OH TYR A 53 2.130 6.940 2.514 1.00 0.00 O ATOM 0 H TYR A 53 7.799 7.005 1.490 1.00 0.00 H new ATOM 0 HA TYR A 53 9.548 7.357 3.720 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.629 8.517 4.701 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.867 9.025 3.041 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.323 8.022 1.232 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.537 7.602 5.402 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.977 7.491 0.737 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.192 7.064 4.905 1.00 0.00 H new ATOM 0 HH TYR A 53 1.676 6.668 3.339 1.00 0.00 H new ATOM 690 N ARG A 54 8.178 6.082 5.665 1.00 0.00 N ATOM 691 CA ARG A 54 7.842 5.052 6.649 1.00 0.00 C ATOM 692 C ARG A 54 6.461 4.467 6.372 1.00 0.00 C ATOM 693 O ARG A 54 5.466 5.191 6.342 1.00 0.00 O ATOM 694 CB ARG A 54 7.890 5.635 8.070 1.00 0.00 C ATOM 695 CG ARG A 54 9.292 6.025 8.523 1.00 0.00 C ATOM 696 CD ARG A 54 10.198 4.809 8.660 1.00 0.00 C ATOM 697 NE ARG A 54 11.591 5.193 8.884 1.00 0.00 N ATOM 698 CZ ARG A 54 12.432 4.547 9.690 1.00 0.00 C ATOM 699 NH1 ARG A 54 12.014 3.518 10.419 1.00 0.00 N ATOM 700 NH2 ARG A 54 13.691 4.946 9.778 1.00 0.00 N ATOM 0 H ARG A 54 8.404 6.989 6.073 1.00 0.00 H new ATOM 0 HA ARG A 54 8.579 4.253 6.568 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.245 6.513 8.115 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.482 4.904 8.768 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.725 6.723 7.806 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.234 6.545 9.479 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.854 4.190 9.489 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.129 4.201 7.758 1.00 0.00 H new ATOM 0 HE ARG A 54 11.943 6.012 8.389 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.041 3.216 10.364 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.666 3.030 11.033 1.00 0.00 H new ATOM 0 HH21 ARG A 54 14.012 5.744 9.230 1.00 0.00 H new ATOM 0 HH22 ARG A 54 14.340 4.455 10.394 1.00 0.00 H new ATOM 714 N CYS A 55 6.418 3.158 6.162 1.00 0.00 N ATOM 715 CA CYS A 55 5.178 2.461 5.850 1.00 0.00 C ATOM 716 C CYS A 55 4.281 2.338 7.083 1.00 0.00 C ATOM 717 O CYS A 55 4.531 1.505 7.956 1.00 0.00 O ATOM 718 CB CYS A 55 5.479 1.073 5.275 1.00 0.00 C ATOM 719 SG CYS A 55 6.916 0.227 5.999 1.00 0.00 S ATOM 0 H CYS A 55 7.238 2.552 6.203 1.00 0.00 H new ATOM 0 HA CYS A 55 4.644 3.049 5.103 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.600 0.443 5.412 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.638 1.169 4.201 1.00 0.00 H new ATOM 724 N PRO A 56 3.192 3.133 7.149 1.00 0.00 N ATOM 725 CA PRO A 56 2.297 3.155 8.316 1.00 0.00 C ATOM 726 C PRO A 56 1.543 1.837 8.489 1.00 0.00 C ATOM 727 O PRO A 56 0.963 1.574 9.542 1.00 0.00 O ATOM 728 CB PRO A 56 1.327 4.305 8.005 1.00 0.00 C ATOM 729 CG PRO A 56 1.337 4.420 6.519 1.00 0.00 C ATOM 730 CD PRO A 56 2.735 4.062 6.090 1.00 0.00 C ATOM 0 HA PRO A 56 2.843 3.291 9.249 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.326 4.090 8.378 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.650 5.233 8.476 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.606 3.748 6.070 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.078 5.430 6.203 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.745 3.588 5.108 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.374 4.943 6.025 1.00 0.00 H new ATOM 738 N LEU A 57 1.569 0.999 7.452 1.00 0.00 N ATOM 739 CA LEU A 57 0.890 -0.288 7.496 1.00 0.00 C ATOM 740 C LEU A 57 1.657 -1.262 8.391 1.00 0.00 C ATOM 741 O LEU A 57 1.123 -2.287 8.795 1.00 0.00 O ATOM 742 CB LEU A 57 0.718 -0.874 6.081 1.00 0.00 C ATOM 743 CG LEU A 57 -0.107 -0.013 5.096 1.00 0.00 C ATOM 744 CD1 LEU A 57 0.740 1.102 4.485 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.736 -0.872 4.000 1.00 0.00 C ATOM 0 H LEU A 57 2.053 1.192 6.575 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.103 -0.134 7.917 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.707 -1.037 5.652 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.243 -1.851 6.167 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.911 0.450 5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.129 1.688 3.798 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.116 1.749 5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.579 0.666 3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.309 -0.237 3.324 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.049 -1.381 3.441 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.397 -1.611 4.452 1.00 0.00 H new ATOM 757 N CYS A 58 2.909 -0.917 8.708 1.00 0.00 N ATOM 758 CA CYS A 58 3.744 -1.735 9.597 1.00 0.00 C ATOM 759 C CYS A 58 3.146 -1.776 11.004 1.00 0.00 C ATOM 760 O CYS A 58 3.385 -2.712 11.763 1.00 0.00 O ATOM 761 CB CYS A 58 5.186 -1.190 9.637 1.00 0.00 C ATOM 762 SG CYS A 58 6.416 -2.284 8.864 1.00 0.00 S ATOM 0 H CYS A 58 3.369 -0.075 8.362 1.00 0.00 H new ATOM 0 HA CYS A 58 3.772 -2.752 9.205 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.211 -0.222 9.136 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.470 -1.019 10.675 1.00 0.00 H new ATOM 767 N MET A 59 2.361 -0.754 11.335 1.00 0.00 N ATOM 768 CA MET A 59 1.711 -0.657 12.639 1.00 0.00 C ATOM 769 C MET A 59 0.573 -1.678 12.757 1.00 0.00 C ATOM 770 O MET A 59 0.228 -2.118 13.858 1.00 0.00 O ATOM 771 CB MET A 59 1.189 0.776 12.846 1.00 0.00 C ATOM 772 CG MET A 59 0.572 1.050 14.217 1.00 0.00 C ATOM 773 SD MET A 59 -1.061 0.310 14.425 1.00 0.00 S ATOM 774 CE MET A 59 -1.494 0.912 16.057 1.00 0.00 C ATOM 0 H MET A 59 2.158 0.027 10.710 1.00 0.00 H new ATOM 0 HA MET A 59 2.438 -0.884 13.418 1.00 0.00 H new ATOM 0 HB2 MET A 59 2.013 1.472 12.690 1.00 0.00 H new ATOM 0 HB3 MET A 59 0.443 0.988 12.080 1.00 0.00 H new ATOM 0 HG2 MET A 59 1.238 0.667 14.991 1.00 0.00 H new ATOM 0 HG3 MET A 59 0.497 2.127 14.365 1.00 0.00 H new ATOM 0 HE1 MET A 59 -2.481 0.540 16.332 1.00 0.00 H new ATOM 0 HE2 MET A 59 -0.759 0.560 16.781 1.00 0.00 H new ATOM 0 HE3 MET A 59 -1.505 2.002 16.052 1.00 0.00 H new ATOM 784 N HIS A 60 0.012 -2.073 11.615 1.00 0.00 N ATOM 785 CA HIS A 60 -1.119 -3.003 11.581 1.00 0.00 C ATOM 786 C HIS A 60 -0.693 -4.346 10.989 1.00 0.00 C ATOM 787 O HIS A 60 0.112 -4.398 10.061 1.00 0.00 O ATOM 788 CB HIS A 60 -2.275 -2.408 10.757 1.00 0.00 C ATOM 789 CG HIS A 60 -3.517 -3.258 10.735 1.00 0.00 C ATOM 790 ND1 HIS A 60 -4.647 -2.956 11.460 1.00 0.00 N ATOM 791 CD2 HIS A 60 -3.801 -4.403 10.068 1.00 0.00 C ATOM 792 CE1 HIS A 60 -5.565 -3.875 11.245 1.00 0.00 C ATOM 793 NE2 HIS A 60 -5.081 -4.767 10.403 1.00 0.00 N ATOM 0 H HIS A 60 0.324 -1.762 10.695 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.460 -3.165 12.604 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.527 -1.427 11.160 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -1.935 -2.254 9.733 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.141 -4.932 9.396 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -6.551 -3.895 11.685 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -5.575 -5.590 10.058 1.00 0.00 H new ATOM 802 N SER A 61 -1.240 -5.426 11.536 1.00 0.00 N ATOM 803 CA SER A 61 -1.007 -6.768 11.016 1.00 0.00 C ATOM 804 C SER A 61 -2.060 -7.740 11.565 1.00 0.00 C ATOM 805 O SER A 61 -3.038 -8.033 10.839 1.00 0.00 O ATOM 806 CB SER A 61 0.425 -7.234 11.341 1.00 0.00 C ATOM 807 OG SER A 61 0.781 -6.950 12.690 1.00 0.00 O ATOM 808 OXT SER A 61 -1.929 -8.179 12.724 1.00 0.00 O ATOM 0 H SER A 61 -1.855 -5.396 12.349 1.00 0.00 H new ATOM 0 HA SER A 61 -1.105 -6.750 9.931 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.508 -8.306 11.161 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.128 -6.743 10.669 1.00 0.00 H new ATOM 0 HG SER A 61 0.046 -7.211 13.284 1.00 0.00 H new TER 814 SER A 61 HETATM 815 ZN ZN A 62 -5.292 4.419 -0.389 1.00 0.00 ZN HETATM 816 ZN ZN A 63 6.525 -2.013 6.558 1.00 0.00 ZN