USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 410 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 CYS SG : rot 58:sc= -1.25 USER MOD Set 1.2: A 46 CYS SG : rot -139:sc= -0.306 USER MOD Set 1.3: A 59 HIS : no HE2:sc= -4.63! C(o=-7.6!,f=-10!) USER MOD Set 1.4: A 63 HIS : no HD1:sc= -1.4! K(o=-7.6!,f=-8.7) USER MOD Set 2.1: A 10 CYS SG : rot 80:sc= 0.354 USER MOD Set 2.2: A 15 CYS SG : rot -160:sc= -1.27 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -0.507 K(o=-1.5,f=-2.8) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -0.102 K(o=-1.5,f=-2.5) USER MOD Set 3.1: A 27 HIS : no HD1:sc= -10.6! C(o=-11!,f=-14!) USER MOD Set 3.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 20 SER OG : rot 81:sc= 1.05 USER MOD Set 4.2: A 21 ASN : amide:sc= 0.88 K(o=1.9,f=-3.8!) USER MOD Single : A 8 MET CE :methyl -169:sc= 0 (180deg=-0.131) USER MOD Single : A 23 GLN : amide:sc=-0.00317 X(o=-0.0032,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0542 K(o=-0.054,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.035) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0548 K(o=-0.055,f=-1.4!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0184 K(o=-0.018,f=-1.5) USER MOD Single : A 53 LYS NZ :NH3+ -158:sc= -0.437 (180deg=-1.11) USER MOD Single : A 54 LYS NZ :NH3+ 160:sc= -0.0463 (180deg=-0.382) USER MOD Single : A 55 HIS : no HD1:sc= -0.309 X(o=-0.31,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 149:sc= -0.214 (180deg=-1.32) USER MOD Single : A 60 MET CE :methyl -156:sc= -0.746 (180deg=-1.96!) USER MOD Single : A 61 LYS NZ :NH3+ 143:sc= -1.3 (180deg=-3.57!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -28.258 -5.453 1.439 1.00 0.00 N ATOM 60 CA GLY A 7 -27.236 -4.423 1.411 1.00 0.00 C ATOM 61 C GLY A 7 -26.146 -4.715 0.400 1.00 0.00 C ATOM 62 O GLY A 7 -25.836 -5.874 0.128 1.00 0.00 O ATOM 0 HA2 GLY A 7 -27.698 -3.464 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -26.792 -4.329 2.402 1.00 0.00 H new ATOM 66 N MET A 8 -25.563 -3.660 -0.161 1.00 0.00 N ATOM 67 CA MET A 8 -24.501 -3.809 -1.149 1.00 0.00 C ATOM 68 C MET A 8 -23.237 -3.081 -0.704 1.00 0.00 C ATOM 69 O MET A 8 -23.285 -1.965 -0.185 1.00 0.00 O ATOM 70 CB MET A 8 -24.960 -3.275 -2.507 1.00 0.00 C ATOM 71 CG MET A 8 -26.059 -4.107 -3.148 1.00 0.00 C ATOM 72 SD MET A 8 -26.068 -3.978 -4.947 1.00 0.00 S ATOM 73 CE MET A 8 -26.232 -2.207 -5.158 1.00 0.00 C ATOM 0 H MET A 8 -25.808 -2.693 0.052 1.00 0.00 H new ATOM 0 HA MET A 8 -24.273 -4.871 -1.242 1.00 0.00 H new ATOM 0 HB2 MET A 8 -25.315 -2.252 -2.385 1.00 0.00 H new ATOM 0 HB3 MET A 8 -24.104 -3.237 -3.181 1.00 0.00 H new ATOM 0 HG2 MET A 8 -25.932 -5.151 -2.863 1.00 0.00 H new ATOM 0 HG3 MET A 8 -27.026 -3.786 -2.760 1.00 0.00 H new ATOM 0 HE1 MET A 8 -26.448 -1.984 -6.203 1.00 0.00 H new ATOM 0 HE2 MET A 8 -27.046 -1.840 -4.533 1.00 0.00 H new ATOM 0 HE3 MET A 8 -25.302 -1.718 -4.867 1.00 0.00 H new ATOM 83 N PRO A 9 -22.079 -3.724 -0.909 1.00 0.00 N ATOM 84 CA PRO A 9 -20.780 -3.155 -0.536 1.00 0.00 C ATOM 85 C PRO A 9 -20.392 -1.971 -1.415 1.00 0.00 C ATOM 86 O PRO A 9 -21.020 -1.715 -2.442 1.00 0.00 O ATOM 87 CB PRO A 9 -19.809 -4.319 -0.746 1.00 0.00 C ATOM 88 CG PRO A 9 -20.468 -5.183 -1.766 1.00 0.00 C ATOM 89 CD PRO A 9 -21.947 -5.057 -1.522 1.00 0.00 C ATOM 0 HA PRO A 9 -20.783 -2.764 0.481 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -18.838 -3.967 -1.094 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -19.637 -4.863 0.182 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -20.210 -4.862 -2.775 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -20.143 -6.219 -1.669 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -22.515 -5.131 -2.449 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -22.313 -5.842 -0.860 1.00 0.00 H new ATOM 97 N CYS A 10 -19.352 -1.252 -1.005 1.00 0.00 N ATOM 98 CA CYS A 10 -18.879 -0.095 -1.755 1.00 0.00 C ATOM 99 C CYS A 10 -17.991 -0.527 -2.918 1.00 0.00 C ATOM 100 O CYS A 10 -16.936 -1.127 -2.718 1.00 0.00 O ATOM 101 CB CYS A 10 -18.108 0.854 -0.835 1.00 0.00 C ATOM 102 SG CYS A 10 -17.513 2.367 -1.658 1.00 0.00 S ATOM 0 H CYS A 10 -18.821 -1.451 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 10 -19.747 0.426 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -18.750 1.136 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -17.254 0.322 -0.415 1.00 0.00 H new ATOM 0 HG CYS A 10 -18.488 3.221 -1.753 1.00 0.00 H new ATOM 107 N ASP A 11 -18.427 -0.216 -4.134 1.00 0.00 N ATOM 108 CA ASP A 11 -17.672 -0.570 -5.331 1.00 0.00 C ATOM 109 C ASP A 11 -16.182 -0.313 -5.129 1.00 0.00 C ATOM 110 O ASP A 11 -15.343 -1.128 -5.513 1.00 0.00 O ATOM 111 CB ASP A 11 -18.182 0.224 -6.535 1.00 0.00 C ATOM 112 CG ASP A 11 -19.670 0.041 -6.761 1.00 0.00 C ATOM 113 OD1 ASP A 11 -20.188 -1.051 -6.448 1.00 0.00 O ATOM 114 OD2 ASP A 11 -20.316 0.991 -7.250 1.00 0.00 O ATOM 0 H ASP A 11 -19.299 0.280 -4.317 1.00 0.00 H new ATOM 0 HA ASP A 11 -17.816 -1.634 -5.521 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -17.968 1.282 -6.386 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -17.641 -0.088 -7.428 1.00 0.00 H new ATOM 119 N PHE A 12 -15.860 0.827 -4.526 1.00 0.00 N ATOM 120 CA PHE A 12 -14.471 1.193 -4.275 1.00 0.00 C ATOM 121 C PHE A 12 -13.791 0.165 -3.377 1.00 0.00 C ATOM 122 O PHE A 12 -14.321 -0.240 -2.342 1.00 0.00 O ATOM 123 CB PHE A 12 -14.396 2.579 -3.631 1.00 0.00 C ATOM 124 CG PHE A 12 -13.076 3.265 -3.839 1.00 0.00 C ATOM 125 CD1 PHE A 12 -12.852 4.040 -4.965 1.00 0.00 C ATOM 126 CD2 PHE A 12 -12.058 3.135 -2.907 1.00 0.00 C ATOM 127 CE1 PHE A 12 -11.639 4.673 -5.159 1.00 0.00 C ATOM 128 CE2 PHE A 12 -10.843 3.766 -3.095 1.00 0.00 C ATOM 129 CZ PHE A 12 -10.632 4.535 -4.223 1.00 0.00 C ATOM 0 H PHE A 12 -16.542 1.513 -4.202 1.00 0.00 H new ATOM 0 HA PHE A 12 -13.948 1.215 -5.231 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -15.190 3.204 -4.039 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.583 2.485 -2.561 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -13.635 4.151 -5.700 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.216 2.534 -2.024 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -11.478 5.275 -6.041 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.059 3.658 -2.360 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.682 5.027 -4.373 1.00 0.00 H new ATOM 139 N PRO A 13 -12.588 -0.269 -3.781 1.00 0.00 N ATOM 140 CA PRO A 13 -11.809 -1.256 -3.027 1.00 0.00 C ATOM 141 C PRO A 13 -11.274 -0.693 -1.715 1.00 0.00 C ATOM 142 O PRO A 13 -11.111 0.517 -1.568 1.00 0.00 O ATOM 143 CB PRO A 13 -10.654 -1.594 -3.974 1.00 0.00 C ATOM 144 CG PRO A 13 -10.510 -0.391 -4.840 1.00 0.00 C ATOM 145 CD PRO A 13 -11.896 0.170 -5.004 1.00 0.00 C ATOM 0 HA PRO A 13 -12.411 -2.118 -2.741 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.736 -1.797 -3.422 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.874 -2.483 -4.565 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.844 0.341 -4.383 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.079 -0.655 -5.806 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.882 1.257 -5.090 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.382 -0.215 -5.901 1.00 0.00 H new ATOM 153 N GLY A 14 -11.002 -1.580 -0.763 1.00 0.00 N ATOM 154 CA GLY A 14 -10.488 -1.152 0.525 1.00 0.00 C ATOM 155 C GLY A 14 -11.561 -0.540 1.404 1.00 0.00 C ATOM 156 O GLY A 14 -11.748 -0.955 2.548 1.00 0.00 O ATOM 0 H GLY A 14 -11.128 -2.587 -0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.046 -2.006 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.691 -0.425 0.371 1.00 0.00 H new ATOM 160 N CYS A 15 -12.268 0.450 0.869 1.00 0.00 N ATOM 161 CA CYS A 15 -13.327 1.121 1.612 1.00 0.00 C ATOM 162 C CYS A 15 -14.056 0.141 2.527 1.00 0.00 C ATOM 163 O CYS A 15 -14.196 0.380 3.725 1.00 0.00 O ATOM 164 CB CYS A 15 -14.321 1.773 0.649 1.00 0.00 C ATOM 165 SG CYS A 15 -15.656 2.699 1.471 1.00 0.00 S ATOM 0 H CYS A 15 -12.126 0.805 -0.077 1.00 0.00 H new ATOM 0 HA CYS A 15 -12.869 1.894 2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -13.779 2.449 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -14.763 0.999 0.022 1.00 0.00 H new ATOM 0 HG CYS A 15 -16.652 2.847 0.648 1.00 0.00 H new ATOM 170 N GLY A 16 -14.520 -0.964 1.951 1.00 0.00 N ATOM 171 CA GLY A 16 -15.228 -1.964 2.727 1.00 0.00 C ATOM 172 C GLY A 16 -16.467 -1.406 3.399 1.00 0.00 C ATOM 173 O GLY A 16 -16.692 -1.632 4.588 1.00 0.00 O ATOM 0 H GLY A 16 -14.418 -1.184 0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -15.513 -2.790 2.076 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.559 -2.371 3.485 1.00 0.00 H new ATOM 177 N ARG A 17 -17.273 -0.674 2.636 1.00 0.00 N ATOM 178 CA ARG A 17 -18.494 -0.079 3.165 1.00 0.00 C ATOM 179 C ARG A 17 -19.728 -0.740 2.558 1.00 0.00 C ATOM 180 O ARG A 17 -19.714 -1.156 1.399 1.00 0.00 O ATOM 181 CB ARG A 17 -18.517 1.425 2.885 1.00 0.00 C ATOM 182 CG ARG A 17 -17.911 2.262 3.999 1.00 0.00 C ATOM 183 CD ARG A 17 -18.957 2.657 5.031 1.00 0.00 C ATOM 184 NE ARG A 17 -19.452 1.504 5.778 1.00 0.00 N ATOM 185 CZ ARG A 17 -20.635 1.473 6.382 1.00 0.00 C ATOM 186 NH1 ARG A 17 -21.439 2.526 6.327 1.00 0.00 N ATOM 187 NH2 ARG A 17 -21.015 0.387 7.042 1.00 0.00 N ATOM 0 H ARG A 17 -17.102 -0.479 1.650 1.00 0.00 H new ATOM 0 HA ARG A 17 -18.510 -0.241 4.243 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -17.976 1.622 1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -19.548 1.740 2.725 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -17.113 1.700 4.485 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -17.458 3.159 3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -18.527 3.380 5.724 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -19.791 3.150 4.531 1.00 0.00 H new ATOM 0 HE ARG A 17 -18.857 0.678 5.839 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -21.150 3.363 5.820 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -22.347 2.499 6.792 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -20.399 -0.425 7.086 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -21.923 0.364 7.506 1.00 0.00 H new ATOM 201 N ILE A 18 -20.792 -0.832 3.348 1.00 0.00 N ATOM 202 CA ILE A 18 -22.034 -1.442 2.887 1.00 0.00 C ATOM 203 C ILE A 18 -23.219 -0.508 3.108 1.00 0.00 C ATOM 204 O ILE A 18 -23.249 0.258 4.071 1.00 0.00 O ATOM 205 CB ILE A 18 -22.306 -2.777 3.605 1.00 0.00 C ATOM 206 CG1 ILE A 18 -21.243 -3.810 3.227 1.00 0.00 C ATOM 207 CG2 ILE A 18 -23.697 -3.289 3.261 1.00 0.00 C ATOM 208 CD1 ILE A 18 -21.662 -4.722 2.095 1.00 0.00 C ATOM 0 H ILE A 18 -20.820 -0.492 4.309 1.00 0.00 H new ATOM 0 HA ILE A 18 -21.916 -1.631 1.820 1.00 0.00 H new ATOM 0 HB ILE A 18 -22.257 -2.611 4.681 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -20.327 -3.290 2.944 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -21.009 -4.415 4.103 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -23.875 -4.233 3.776 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -24.442 -2.558 3.576 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -23.772 -3.443 2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -20.860 -5.428 1.881 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -22.560 -5.269 2.382 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -21.868 -4.127 1.206 1.00 0.00 H new ATOM 220 N PHE A 19 -24.196 -0.579 2.210 1.00 0.00 N ATOM 221 CA PHE A 19 -25.386 0.259 2.306 1.00 0.00 C ATOM 222 C PHE A 19 -26.635 -0.522 1.909 1.00 0.00 C ATOM 223 O PHE A 19 -26.556 -1.513 1.184 1.00 0.00 O ATOM 224 CB PHE A 19 -25.238 1.495 1.416 1.00 0.00 C ATOM 225 CG PHE A 19 -23.968 2.260 1.658 1.00 0.00 C ATOM 226 CD1 PHE A 19 -22.794 1.900 1.017 1.00 0.00 C ATOM 227 CD2 PHE A 19 -23.949 3.339 2.526 1.00 0.00 C ATOM 228 CE1 PHE A 19 -21.624 2.601 1.238 1.00 0.00 C ATOM 229 CE2 PHE A 19 -22.782 4.045 2.751 1.00 0.00 C ATOM 230 CZ PHE A 19 -21.619 3.676 2.106 1.00 0.00 C ATOM 0 H PHE A 19 -24.187 -1.208 1.407 1.00 0.00 H new ATOM 0 HA PHE A 19 -25.493 0.577 3.343 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -25.273 1.187 0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -26.088 2.156 1.582 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -22.793 1.061 0.336 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -24.856 3.632 3.033 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -20.715 2.309 0.733 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -22.780 4.884 3.431 1.00 0.00 H new ATOM 0 HZ PHE A 19 -20.706 4.227 2.279 1.00 0.00 H new ATOM 240 N SER A 20 -27.788 -0.066 2.389 1.00 0.00 N ATOM 241 CA SER A 20 -29.054 -0.724 2.089 1.00 0.00 C ATOM 242 C SER A 20 -29.654 -0.182 0.794 1.00 0.00 C ATOM 243 O SER A 20 -30.128 -0.942 -0.048 1.00 0.00 O ATOM 244 CB SER A 20 -30.041 -0.529 3.242 1.00 0.00 C ATOM 245 OG SER A 20 -30.394 0.836 3.386 1.00 0.00 O ATOM 0 H SER A 20 -27.871 0.756 2.987 1.00 0.00 H new ATOM 0 HA SER A 20 -28.860 -1.789 1.962 1.00 0.00 H new ATOM 0 HB2 SER A 20 -30.937 -1.123 3.062 1.00 0.00 H new ATOM 0 HB3 SER A 20 -29.598 -0.893 4.169 1.00 0.00 H new ATOM 0 HG SER A 20 -31.085 1.066 2.730 1.00 0.00 H new ATOM 251 N ASN A 21 -29.628 1.138 0.645 1.00 0.00 N ATOM 252 CA ASN A 21 -30.169 1.784 -0.545 1.00 0.00 C ATOM 253 C ASN A 21 -29.050 2.199 -1.496 1.00 0.00 C ATOM 254 O ASN A 21 -28.020 2.720 -1.068 1.00 0.00 O ATOM 255 CB ASN A 21 -31.001 3.007 -0.154 1.00 0.00 C ATOM 256 CG ASN A 21 -31.986 2.705 0.959 1.00 0.00 C ATOM 257 OD1 ASN A 21 -31.617 2.658 2.133 1.00 0.00 O ATOM 258 ND2 ASN A 21 -33.245 2.497 0.594 1.00 0.00 N ATOM 0 H ASN A 21 -29.238 1.781 1.334 1.00 0.00 H new ATOM 0 HA ASN A 21 -30.809 1.066 -1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -30.335 3.810 0.162 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -31.544 3.368 -1.028 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -33.952 2.288 1.299 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -33.505 2.546 -0.391 1.00 0.00 H new ATOM 265 N ARG A 22 -29.260 1.964 -2.787 1.00 0.00 N ATOM 266 CA ARG A 22 -28.269 2.313 -3.798 1.00 0.00 C ATOM 267 C ARG A 22 -27.997 3.814 -3.797 1.00 0.00 C ATOM 268 O ARG A 22 -26.856 4.247 -3.959 1.00 0.00 O ATOM 269 CB ARG A 22 -28.746 1.871 -5.183 1.00 0.00 C ATOM 270 CG ARG A 22 -27.757 2.182 -6.294 1.00 0.00 C ATOM 271 CD ARG A 22 -27.998 3.562 -6.885 1.00 0.00 C ATOM 272 NE ARG A 22 -27.151 3.816 -8.048 1.00 0.00 N ATOM 273 CZ ARG A 22 -27.390 4.773 -8.936 1.00 0.00 C ATOM 274 NH1 ARG A 22 -28.445 5.564 -8.796 1.00 0.00 N ATOM 275 NH2 ARG A 22 -26.573 4.942 -9.968 1.00 0.00 N ATOM 0 H ARG A 22 -30.107 1.534 -3.158 1.00 0.00 H new ATOM 0 HA ARG A 22 -27.342 1.793 -3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -28.937 0.798 -5.167 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -29.695 2.360 -5.405 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -26.741 2.124 -5.904 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -27.841 1.430 -7.078 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -29.045 3.655 -7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -27.807 4.320 -6.125 1.00 0.00 H new ATOM 0 HE ARG A 22 -26.331 3.225 -8.185 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -29.075 5.438 -8.004 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -28.626 6.299 -9.480 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -25.760 4.336 -10.080 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -26.758 5.678 -10.650 1.00 0.00 H new ATOM 289 N GLN A 23 -29.051 4.602 -3.613 1.00 0.00 N ATOM 290 CA GLN A 23 -28.925 6.054 -3.592 1.00 0.00 C ATOM 291 C GLN A 23 -27.795 6.489 -2.665 1.00 0.00 C ATOM 292 O GLN A 23 -26.952 7.306 -3.039 1.00 0.00 O ATOM 293 CB GLN A 23 -30.241 6.696 -3.147 1.00 0.00 C ATOM 294 CG GLN A 23 -30.264 8.207 -3.304 1.00 0.00 C ATOM 295 CD GLN A 23 -31.318 8.868 -2.437 1.00 0.00 C ATOM 296 OE1 GLN A 23 -32.320 9.380 -2.939 1.00 0.00 O ATOM 297 NE2 GLN A 23 -31.099 8.860 -1.128 1.00 0.00 N ATOM 0 H GLN A 23 -30.002 4.259 -3.476 1.00 0.00 H new ATOM 0 HA GLN A 23 -28.690 6.387 -4.603 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -31.059 6.266 -3.725 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -30.423 6.445 -2.102 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -29.284 8.610 -3.049 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -30.449 8.457 -4.349 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -30.255 8.425 -0.755 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -31.774 9.289 -0.495 1.00 0.00 H new ATOM 306 N TYR A 24 -27.783 5.939 -1.457 1.00 0.00 N ATOM 307 CA TYR A 24 -26.757 6.273 -0.475 1.00 0.00 C ATOM 308 C TYR A 24 -25.380 5.820 -0.951 1.00 0.00 C ATOM 309 O TYR A 24 -24.392 6.542 -0.808 1.00 0.00 O ATOM 310 CB TYR A 24 -27.081 5.625 0.872 1.00 0.00 C ATOM 311 CG TYR A 24 -26.621 6.438 2.061 1.00 0.00 C ATOM 312 CD1 TYR A 24 -25.350 6.265 2.596 1.00 0.00 C ATOM 313 CD2 TYR A 24 -27.457 7.379 2.650 1.00 0.00 C ATOM 314 CE1 TYR A 24 -24.926 7.005 3.682 1.00 0.00 C ATOM 315 CE2 TYR A 24 -27.040 8.124 3.736 1.00 0.00 C ATOM 316 CZ TYR A 24 -25.774 7.934 4.248 1.00 0.00 C ATOM 317 OH TYR A 24 -25.356 8.674 5.331 1.00 0.00 O ATOM 0 H TYR A 24 -28.472 5.260 -1.133 1.00 0.00 H new ATOM 0 HA TYR A 24 -26.743 7.356 -0.356 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -28.158 5.471 0.942 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.615 4.640 0.914 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -24.683 5.539 2.155 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -28.449 7.530 2.252 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -23.935 6.857 4.086 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -27.702 8.851 4.182 1.00 0.00 H new ATOM 0 HH TYR A 24 -26.072 9.283 5.607 1.00 0.00 H new ATOM 327 N LEU A 25 -25.323 4.621 -1.520 1.00 0.00 N ATOM 328 CA LEU A 25 -24.067 4.070 -2.019 1.00 0.00 C ATOM 329 C LEU A 25 -23.401 5.033 -2.997 1.00 0.00 C ATOM 330 O LEU A 25 -22.201 5.291 -2.909 1.00 0.00 O ATOM 331 CB LEU A 25 -24.314 2.723 -2.700 1.00 0.00 C ATOM 332 CG LEU A 25 -23.147 2.157 -3.511 1.00 0.00 C ATOM 333 CD1 LEU A 25 -21.987 1.796 -2.596 1.00 0.00 C ATOM 334 CD2 LEU A 25 -23.594 0.944 -4.313 1.00 0.00 C ATOM 0 H LEU A 25 -26.131 4.012 -1.647 1.00 0.00 H new ATOM 0 HA LEU A 25 -23.399 3.924 -1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -24.585 1.996 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -25.174 2.825 -3.361 1.00 0.00 H new ATOM 0 HG LEU A 25 -22.808 2.923 -4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -21.166 1.395 -3.190 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -21.650 2.687 -2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -22.312 1.047 -1.874 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -22.751 0.554 -4.884 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -23.960 0.174 -3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -24.392 1.234 -4.997 1.00 0.00 H new ATOM 346 N ASN A 26 -24.189 5.563 -3.927 1.00 0.00 N ATOM 347 CA ASN A 26 -23.675 6.499 -4.920 1.00 0.00 C ATOM 348 C ASN A 26 -23.285 7.823 -4.270 1.00 0.00 C ATOM 349 O ASN A 26 -22.221 8.375 -4.551 1.00 0.00 O ATOM 350 CB ASN A 26 -24.721 6.742 -6.011 1.00 0.00 C ATOM 351 CG ASN A 26 -24.139 7.443 -7.223 1.00 0.00 C ATOM 352 OD1 ASN A 26 -23.721 8.598 -7.146 1.00 0.00 O ATOM 353 ND2 ASN A 26 -24.111 6.744 -8.353 1.00 0.00 N ATOM 0 H ASN A 26 -25.185 5.360 -4.014 1.00 0.00 H new ATOM 0 HA ASN A 26 -22.785 6.060 -5.370 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -25.151 5.788 -6.318 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -25.535 7.342 -5.603 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -23.732 7.163 -9.202 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -24.469 5.789 -8.371 1.00 0.00 H new ATOM 360 N HIS A 27 -24.154 8.327 -3.399 1.00 0.00 N ATOM 361 CA HIS A 27 -23.900 9.585 -2.707 1.00 0.00 C ATOM 362 C HIS A 27 -22.645 9.488 -1.846 1.00 0.00 C ATOM 363 O HIS A 27 -21.894 10.455 -1.712 1.00 0.00 O ATOM 364 CB HIS A 27 -25.100 9.966 -1.840 1.00 0.00 C ATOM 365 CG HIS A 27 -24.852 11.153 -0.961 1.00 0.00 C ATOM 366 ND1 HIS A 27 -25.674 12.260 -0.942 1.00 0.00 N ATOM 367 CD2 HIS A 27 -23.867 11.402 -0.067 1.00 0.00 C ATOM 368 CE1 HIS A 27 -25.204 13.139 -0.075 1.00 0.00 C ATOM 369 NE2 HIS A 27 -24.108 12.643 0.470 1.00 0.00 N ATOM 0 H HIS A 27 -25.040 7.883 -3.156 1.00 0.00 H new ATOM 0 HA HIS A 27 -23.744 10.359 -3.458 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -25.953 10.175 -2.486 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -25.373 9.114 -1.217 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -23.044 10.747 0.179 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -25.642 14.100 0.150 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -23.534 13.106 1.175 1.00 0.00 H new ATOM 377 N HIS A 28 -22.423 8.315 -1.261 1.00 0.00 N ATOM 378 CA HIS A 28 -21.259 8.091 -0.412 1.00 0.00 C ATOM 379 C HIS A 28 -19.968 8.208 -1.217 1.00 0.00 C ATOM 380 O HIS A 28 -19.007 8.842 -0.782 1.00 0.00 O ATOM 381 CB HIS A 28 -21.339 6.715 0.248 1.00 0.00 C ATOM 382 CG HIS A 28 -20.003 6.151 0.623 1.00 0.00 C ATOM 383 ND1 HIS A 28 -19.405 6.380 1.844 1.00 0.00 N ATOM 384 CD2 HIS A 28 -19.149 5.362 -0.071 1.00 0.00 C ATOM 385 CE1 HIS A 28 -18.240 5.758 1.885 1.00 0.00 C ATOM 386 NE2 HIS A 28 -18.061 5.133 0.735 1.00 0.00 N ATOM 0 H HIS A 28 -23.035 7.505 -1.360 1.00 0.00 H new ATOM 0 HA HIS A 28 -21.254 8.857 0.363 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.958 6.786 1.142 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -21.838 6.024 -0.431 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -19.800 6.942 2.598 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -19.296 4.983 -1.072 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -17.551 5.760 2.717 1.00 0.00 H new ATOM 394 N LYS A 29 -19.953 7.591 -2.394 1.00 0.00 N ATOM 395 CA LYS A 29 -18.782 7.625 -3.261 1.00 0.00 C ATOM 396 C LYS A 29 -18.567 9.024 -3.831 1.00 0.00 C ATOM 397 O LYS A 29 -17.436 9.502 -3.921 1.00 0.00 O ATOM 398 CB LYS A 29 -18.937 6.617 -4.402 1.00 0.00 C ATOM 399 CG LYS A 29 -19.345 5.230 -3.937 1.00 0.00 C ATOM 400 CD LYS A 29 -20.136 4.494 -5.006 1.00 0.00 C ATOM 401 CE LYS A 29 -19.218 3.796 -5.997 1.00 0.00 C ATOM 402 NZ LYS A 29 -18.843 4.689 -7.129 1.00 0.00 N ATOM 0 H LYS A 29 -20.740 7.061 -2.769 1.00 0.00 H new ATOM 0 HA LYS A 29 -17.911 7.357 -2.663 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -19.682 6.989 -5.105 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -17.994 6.547 -4.944 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -18.455 4.655 -3.681 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -19.945 5.311 -3.030 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -20.790 3.760 -4.535 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -20.777 5.199 -5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -18.316 3.462 -5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -19.712 2.905 -6.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -19.039 4.208 -8.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -19.398 5.567 -7.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -17.830 4.916 -7.071 1.00 0.00 H new ATOM 416 N LYS A 30 -19.659 9.677 -4.212 1.00 0.00 N ATOM 417 CA LYS A 30 -19.592 11.022 -4.770 1.00 0.00 C ATOM 418 C LYS A 30 -19.206 12.037 -3.698 1.00 0.00 C ATOM 419 O LYS A 30 -18.714 13.123 -4.006 1.00 0.00 O ATOM 420 CB LYS A 30 -20.936 11.407 -5.391 1.00 0.00 C ATOM 421 CG LYS A 30 -20.837 12.530 -6.409 1.00 0.00 C ATOM 422 CD LYS A 30 -22.114 13.352 -6.459 1.00 0.00 C ATOM 423 CE LYS A 30 -23.213 12.628 -7.221 1.00 0.00 C ATOM 424 NZ LYS A 30 -24.363 13.526 -7.522 1.00 0.00 N ATOM 0 H LYS A 30 -20.603 9.296 -4.144 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.826 11.029 -5.545 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -21.369 10.530 -5.871 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -21.621 11.707 -4.598 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -19.997 13.177 -6.158 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -20.634 12.112 -7.395 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -22.452 13.564 -5.444 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -21.912 14.312 -6.934 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -22.809 12.231 -8.152 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -23.560 11.777 -6.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -25.091 12.996 -8.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -24.765 13.885 -6.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -24.037 14.325 -8.102 1.00 0.00 H new ATOM 438 N TYR A 31 -19.430 11.675 -2.440 1.00 0.00 N ATOM 439 CA TYR A 31 -19.107 12.555 -1.323 1.00 0.00 C ATOM 440 C TYR A 31 -17.755 12.191 -0.717 1.00 0.00 C ATOM 441 O TYR A 31 -16.792 12.951 -0.819 1.00 0.00 O ATOM 442 CB TYR A 31 -20.196 12.476 -0.252 1.00 0.00 C ATOM 443 CG TYR A 31 -21.329 13.454 -0.467 1.00 0.00 C ATOM 444 CD1 TYR A 31 -21.964 13.552 -1.699 1.00 0.00 C ATOM 445 CD2 TYR A 31 -21.765 14.279 0.563 1.00 0.00 C ATOM 446 CE1 TYR A 31 -22.999 14.445 -1.900 1.00 0.00 C ATOM 447 CE2 TYR A 31 -22.800 15.174 0.371 1.00 0.00 C ATOM 448 CZ TYR A 31 -23.413 15.253 -0.862 1.00 0.00 C ATOM 449 OH TYR A 31 -24.445 16.143 -1.057 1.00 0.00 O ATOM 0 H TYR A 31 -19.834 10.779 -2.168 1.00 0.00 H new ATOM 0 HA TYR A 31 -19.053 13.576 -1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -20.600 11.464 -0.231 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -19.748 12.661 0.724 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -21.643 12.919 -2.513 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -21.287 14.220 1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -23.481 14.510 -2.864 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -23.127 15.808 1.182 1.00 0.00 H new ATOM 0 HH TYR A 31 -24.614 16.635 -0.227 1.00 0.00 H new ATOM 459 N GLN A 32 -17.691 11.023 -0.086 1.00 0.00 N ATOM 460 CA GLN A 32 -16.458 10.557 0.537 1.00 0.00 C ATOM 461 C GLN A 32 -15.346 10.416 -0.497 1.00 0.00 C ATOM 462 O GLN A 32 -14.306 11.068 -0.399 1.00 0.00 O ATOM 463 CB GLN A 32 -16.690 9.219 1.240 1.00 0.00 C ATOM 464 CG GLN A 32 -17.385 9.351 2.585 1.00 0.00 C ATOM 465 CD GLN A 32 -16.447 9.812 3.683 1.00 0.00 C ATOM 466 OE1 GLN A 32 -15.231 9.649 3.586 1.00 0.00 O ATOM 467 NE2 GLN A 32 -17.010 10.393 4.737 1.00 0.00 N ATOM 0 H GLN A 32 -18.479 10.382 0.007 1.00 0.00 H new ATOM 0 HA GLN A 32 -16.151 11.298 1.275 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -17.288 8.577 0.593 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -15.730 8.722 1.383 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -18.210 10.058 2.496 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -17.818 8.390 2.862 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -18.023 10.508 4.776 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -16.429 10.724 5.507 1.00 0.00 H new ATOM 476 N HIS A 33 -15.571 9.560 -1.489 1.00 0.00 N ATOM 477 CA HIS A 33 -14.588 9.333 -2.542 1.00 0.00 C ATOM 478 C HIS A 33 -14.623 10.460 -3.569 1.00 0.00 C ATOM 479 O HIS A 33 -13.996 10.369 -4.625 1.00 0.00 O ATOM 480 CB HIS A 33 -14.846 7.992 -3.229 1.00 0.00 C ATOM 481 CG HIS A 33 -14.857 6.828 -2.286 1.00 0.00 C ATOM 482 ND1 HIS A 33 -13.885 6.626 -1.329 1.00 0.00 N ATOM 483 CD2 HIS A 33 -15.730 5.802 -2.157 1.00 0.00 C ATOM 484 CE1 HIS A 33 -14.160 5.525 -0.652 1.00 0.00 C ATOM 485 NE2 HIS A 33 -15.274 5.006 -1.135 1.00 0.00 N ATOM 0 H HIS A 33 -16.426 9.012 -1.585 1.00 0.00 H new ATOM 0 HA HIS A 33 -13.599 9.313 -2.084 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -15.803 8.037 -3.748 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -14.080 7.828 -3.987 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -16.619 5.639 -2.748 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -13.573 5.119 0.159 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.723 4.152 -0.803 1.00 0.00 H new ATOM 579 N PHE A 39 -1.912 7.989 -4.525 1.00 0.00 N ATOM 580 CA PHE A 39 -0.854 8.975 -4.713 1.00 0.00 C ATOM 581 C PHE A 39 0.132 8.518 -5.783 1.00 0.00 C ATOM 582 O PHE A 39 0.932 7.609 -5.559 1.00 0.00 O ATOM 583 CB PHE A 39 -0.116 9.219 -3.395 1.00 0.00 C ATOM 584 CG PHE A 39 0.609 10.534 -3.348 1.00 0.00 C ATOM 585 CD1 PHE A 39 1.491 10.890 -4.356 1.00 0.00 C ATOM 586 CD2 PHE A 39 0.408 11.414 -2.297 1.00 0.00 C ATOM 587 CE1 PHE A 39 2.159 12.099 -4.316 1.00 0.00 C ATOM 588 CE2 PHE A 39 1.073 12.625 -2.252 1.00 0.00 C ATOM 589 CZ PHE A 39 1.951 12.967 -3.262 1.00 0.00 C ATOM 0 HA PHE A 39 -1.314 9.907 -5.042 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -0.832 9.178 -2.574 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.600 8.413 -3.234 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.658 10.215 -5.182 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -0.276 11.151 -1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 39 2.843 12.365 -5.108 1.00 0.00 H new ATOM 0 HE2 PHE A 39 0.906 13.303 -1.428 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.474 13.911 -3.228 1.00 0.00 H new ATOM 599 N SER A 40 0.069 9.153 -6.949 1.00 0.00 N ATOM 600 CA SER A 40 0.952 8.810 -8.057 1.00 0.00 C ATOM 601 C SER A 40 2.321 9.461 -7.882 1.00 0.00 C ATOM 602 O SER A 40 2.426 10.600 -7.426 1.00 0.00 O ATOM 603 CB SER A 40 0.333 9.247 -9.385 1.00 0.00 C ATOM 604 OG SER A 40 0.898 8.532 -10.471 1.00 0.00 O ATOM 0 H SER A 40 -0.585 9.909 -7.151 1.00 0.00 H new ATOM 0 HA SER A 40 1.082 7.728 -8.064 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.744 9.083 -9.359 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.490 10.316 -9.529 1.00 0.00 H new ATOM 0 HG SER A 40 0.484 8.828 -11.308 1.00 0.00 H new ATOM 610 N CYS A 41 3.368 8.729 -8.247 1.00 0.00 N ATOM 611 CA CYS A 41 4.732 9.232 -8.131 1.00 0.00 C ATOM 612 C CYS A 41 5.046 10.215 -9.255 1.00 0.00 C ATOM 613 O CYS A 41 4.750 9.973 -10.426 1.00 0.00 O ATOM 614 CB CYS A 41 5.730 8.073 -8.158 1.00 0.00 C ATOM 615 SG CYS A 41 7.436 8.551 -7.737 1.00 0.00 S ATOM 0 H CYS A 41 3.298 7.785 -8.626 1.00 0.00 H new ATOM 0 HA CYS A 41 4.820 9.755 -7.179 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.397 7.304 -7.461 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.724 7.626 -9.152 1.00 0.00 H new ATOM 0 HG CYS A 41 7.456 9.091 -6.555 1.00 0.00 H new ATOM 620 N PRO A 42 5.661 11.351 -8.894 1.00 0.00 N ATOM 621 CA PRO A 42 6.030 12.392 -9.857 1.00 0.00 C ATOM 622 C PRO A 42 7.165 11.956 -10.776 1.00 0.00 C ATOM 623 O PRO A 42 7.556 12.688 -11.685 1.00 0.00 O ATOM 624 CB PRO A 42 6.479 13.554 -8.968 1.00 0.00 C ATOM 625 CG PRO A 42 6.923 12.911 -7.699 1.00 0.00 C ATOM 626 CD PRO A 42 6.044 11.705 -7.517 1.00 0.00 C ATOM 0 HA PRO A 42 5.204 12.641 -10.524 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.289 14.117 -9.431 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.664 14.256 -8.792 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.973 12.624 -7.753 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.823 13.597 -6.858 1.00 0.00 H new ATOM 0 HD2 PRO A 42 6.576 10.890 -7.026 1.00 0.00 H new ATOM 0 HD3 PRO A 42 5.172 11.932 -6.903 1.00 0.00 H new ATOM 634 N GLU A 43 7.689 10.758 -10.535 1.00 0.00 N ATOM 635 CA GLU A 43 8.780 10.225 -11.342 1.00 0.00 C ATOM 636 C GLU A 43 8.243 9.365 -12.483 1.00 0.00 C ATOM 637 O GLU A 43 7.433 8.460 -12.283 1.00 0.00 O ATOM 638 CB GLU A 43 9.733 9.402 -10.473 1.00 0.00 C ATOM 639 CG GLU A 43 10.617 10.246 -9.571 1.00 0.00 C ATOM 640 CD GLU A 43 11.703 10.977 -10.336 1.00 0.00 C ATOM 641 OE1 GLU A 43 12.103 10.485 -11.413 1.00 0.00 O ATOM 642 OE2 GLU A 43 12.153 12.039 -9.860 1.00 0.00 O ATOM 0 H GLU A 43 7.376 10.139 -9.788 1.00 0.00 H new ATOM 0 HA GLU A 43 9.326 11.066 -11.770 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.150 8.717 -9.858 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.365 8.792 -11.119 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.001 10.972 -9.040 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.076 9.606 -8.817 1.00 0.00 H new ATOM 649 N PRO A 44 8.704 9.654 -13.709 1.00 0.00 N ATOM 650 CA PRO A 44 8.284 8.920 -14.906 1.00 0.00 C ATOM 651 C PRO A 44 8.826 7.495 -14.931 1.00 0.00 C ATOM 652 O PRO A 44 8.076 6.539 -15.130 1.00 0.00 O ATOM 653 CB PRO A 44 8.881 9.739 -16.053 1.00 0.00 C ATOM 654 CG PRO A 44 10.049 10.440 -15.449 1.00 0.00 C ATOM 655 CD PRO A 44 9.671 10.720 -14.021 1.00 0.00 C ATOM 0 HA PRO A 44 7.201 8.814 -14.960 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.188 9.098 -16.879 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.156 10.449 -16.452 1.00 0.00 H new ATOM 0 HG2 PRO A 44 10.945 9.822 -15.501 1.00 0.00 H new ATOM 0 HG3 PRO A 44 10.268 11.365 -15.983 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.538 10.682 -13.361 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.228 11.710 -13.909 1.00 0.00 H new ATOM 663 N ALA A 45 10.132 7.359 -14.728 1.00 0.00 N ATOM 664 CA ALA A 45 10.773 6.050 -14.725 1.00 0.00 C ATOM 665 C ALA A 45 10.137 5.130 -13.689 1.00 0.00 C ATOM 666 O ALA A 45 9.893 3.953 -13.956 1.00 0.00 O ATOM 667 CB ALA A 45 12.265 6.194 -14.461 1.00 0.00 C ATOM 0 H ALA A 45 10.767 8.140 -14.563 1.00 0.00 H new ATOM 0 HA ALA A 45 10.631 5.600 -15.708 1.00 0.00 H new ATOM 0 HB1 ALA A 45 12.731 5.209 -14.461 1.00 0.00 H new ATOM 0 HB2 ALA A 45 12.715 6.809 -15.241 1.00 0.00 H new ATOM 0 HB3 ALA A 45 12.419 6.668 -13.491 1.00 0.00 H new ATOM 673 N CYS A 46 9.871 5.673 -12.506 1.00 0.00 N ATOM 674 CA CYS A 46 9.264 4.900 -11.429 1.00 0.00 C ATOM 675 C CYS A 46 7.800 4.598 -11.734 1.00 0.00 C ATOM 676 O CYS A 46 7.370 3.446 -11.685 1.00 0.00 O ATOM 677 CB CYS A 46 9.374 5.658 -10.105 1.00 0.00 C ATOM 678 SG CYS A 46 8.150 5.152 -8.854 1.00 0.00 S ATOM 0 H CYS A 46 10.066 6.646 -12.269 1.00 0.00 H new ATOM 0 HA CYS A 46 9.802 3.956 -11.346 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.375 5.513 -9.698 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.260 6.725 -10.299 1.00 0.00 H new ATOM 0 HG CYS A 46 7.703 6.204 -8.234 1.00 0.00 H new ATOM 683 N GLY A 47 7.039 5.641 -12.050 1.00 0.00 N ATOM 684 CA GLY A 47 5.632 5.467 -12.359 1.00 0.00 C ATOM 685 C GLY A 47 4.984 4.385 -11.520 1.00 0.00 C ATOM 686 O GLY A 47 4.685 3.298 -12.016 1.00 0.00 O ATOM 0 H GLY A 47 7.372 6.604 -12.098 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.109 6.409 -12.198 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.523 5.218 -13.415 1.00 0.00 H new ATOM 690 N LYS A 48 4.766 4.680 -10.242 1.00 0.00 N ATOM 691 CA LYS A 48 4.150 3.724 -9.330 1.00 0.00 C ATOM 692 C LYS A 48 3.137 4.414 -8.422 1.00 0.00 C ATOM 693 O LYS A 48 3.471 5.362 -7.711 1.00 0.00 O ATOM 694 CB LYS A 48 5.220 3.031 -8.484 1.00 0.00 C ATOM 695 CG LYS A 48 5.919 1.890 -9.202 1.00 0.00 C ATOM 696 CD LYS A 48 7.001 1.266 -8.337 1.00 0.00 C ATOM 697 CE LYS A 48 7.337 -0.145 -8.796 1.00 0.00 C ATOM 698 NZ LYS A 48 8.209 -0.143 -10.003 1.00 0.00 N ATOM 0 H LYS A 48 5.007 5.574 -9.815 1.00 0.00 H new ATOM 0 HA LYS A 48 3.627 2.976 -9.926 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.964 3.767 -8.180 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.759 2.648 -7.573 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.188 1.130 -9.477 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.360 2.258 -10.129 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.898 1.884 -8.372 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.670 1.243 -7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.836 -0.680 -7.988 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.416 -0.685 -9.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.415 -1.123 -10.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.723 0.346 -10.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.099 0.350 -9.787 1.00 0.00 H new ATOM 712 N SER A 49 1.898 3.932 -8.450 1.00 0.00 N ATOM 713 CA SER A 49 0.837 4.504 -7.631 1.00 0.00 C ATOM 714 C SER A 49 0.569 3.637 -6.404 1.00 0.00 C ATOM 715 O SER A 49 0.897 2.450 -6.385 1.00 0.00 O ATOM 716 CB SER A 49 -0.445 4.654 -8.452 1.00 0.00 C ATOM 717 OG SER A 49 -0.884 3.401 -8.947 1.00 0.00 O ATOM 0 H SER A 49 1.605 3.147 -9.031 1.00 0.00 H new ATOM 0 HA SER A 49 1.163 5.488 -7.295 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.226 5.098 -7.835 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.270 5.336 -9.284 1.00 0.00 H new ATOM 0 HG SER A 49 -1.706 3.524 -9.467 1.00 0.00 H new ATOM 723 N PHE A 50 -0.029 4.238 -5.381 1.00 0.00 N ATOM 724 CA PHE A 50 -0.340 3.523 -4.149 1.00 0.00 C ATOM 725 C PHE A 50 -1.733 3.889 -3.645 1.00 0.00 C ATOM 726 O PHE A 50 -2.044 5.062 -3.446 1.00 0.00 O ATOM 727 CB PHE A 50 0.703 3.837 -3.075 1.00 0.00 C ATOM 728 CG PHE A 50 2.111 3.534 -3.500 1.00 0.00 C ATOM 729 CD1 PHE A 50 2.784 4.380 -4.368 1.00 0.00 C ATOM 730 CD2 PHE A 50 2.763 2.405 -3.032 1.00 0.00 C ATOM 731 CE1 PHE A 50 4.080 4.105 -4.761 1.00 0.00 C ATOM 732 CE2 PHE A 50 4.059 2.125 -3.422 1.00 0.00 C ATOM 733 CZ PHE A 50 4.718 2.976 -4.288 1.00 0.00 C ATOM 0 H PHE A 50 -0.308 5.219 -5.381 1.00 0.00 H new ATOM 0 HA PHE A 50 -0.320 2.454 -4.363 1.00 0.00 H new ATOM 0 HB2 PHE A 50 0.632 4.891 -2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.472 3.264 -2.177 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.290 5.265 -4.741 1.00 0.00 H new ATOM 0 HD2 PHE A 50 2.253 1.736 -2.355 1.00 0.00 H new ATOM 0 HE1 PHE A 50 4.593 4.773 -5.437 1.00 0.00 H new ATOM 0 HE2 PHE A 50 4.556 1.241 -3.050 1.00 0.00 H new ATOM 0 HZ PHE A 50 5.731 2.758 -4.594 1.00 0.00 H new ATOM 743 N ASN A 51 -2.567 2.874 -3.441 1.00 0.00 N ATOM 744 CA ASN A 51 -3.928 3.089 -2.961 1.00 0.00 C ATOM 745 C ASN A 51 -3.967 4.199 -1.915 1.00 0.00 C ATOM 746 O ASN A 51 -4.767 5.129 -2.011 1.00 0.00 O ATOM 747 CB ASN A 51 -4.491 1.795 -2.369 1.00 0.00 C ATOM 748 CG ASN A 51 -6.001 1.833 -2.231 1.00 0.00 C ATOM 749 OD1 ASN A 51 -6.649 2.797 -2.638 1.00 0.00 O ATOM 750 ND2 ASN A 51 -6.569 0.779 -1.655 1.00 0.00 N ATOM 0 H ASN A 51 -2.325 1.896 -3.600 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.543 3.392 -3.809 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -4.208 0.955 -3.003 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -4.043 1.621 -1.390 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -7.581 0.747 -1.535 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -5.993 0.002 -1.332 1.00 0.00 H new ATOM 757 N PHE A 52 -3.096 4.095 -0.916 1.00 0.00 N ATOM 758 CA PHE A 52 -3.031 5.089 0.148 1.00 0.00 C ATOM 759 C PHE A 52 -1.731 5.884 0.071 1.00 0.00 C ATOM 760 O PHE A 52 -0.851 5.582 -0.736 1.00 0.00 O ATOM 761 CB PHE A 52 -3.148 4.413 1.515 1.00 0.00 C ATOM 762 CG PHE A 52 -4.566 4.143 1.932 1.00 0.00 C ATOM 763 CD1 PHE A 52 -5.207 2.979 1.541 1.00 0.00 C ATOM 764 CD2 PHE A 52 -5.257 5.054 2.714 1.00 0.00 C ATOM 765 CE1 PHE A 52 -6.512 2.729 1.922 1.00 0.00 C ATOM 766 CE2 PHE A 52 -6.562 4.810 3.098 1.00 0.00 C ATOM 767 CZ PHE A 52 -7.190 3.645 2.703 1.00 0.00 C ATOM 0 H PHE A 52 -2.426 3.332 -0.822 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.866 5.778 0.019 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.599 3.472 1.494 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -2.671 5.044 2.265 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -4.681 2.259 0.932 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -4.770 5.966 3.027 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -7.001 1.818 1.609 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -7.090 5.529 3.706 1.00 0.00 H new ATOM 0 HZ PHE A 52 -8.209 3.451 3.004 1.00 0.00 H new ATOM 777 N LYS A 53 -1.617 6.903 0.916 1.00 0.00 N ATOM 778 CA LYS A 53 -0.425 7.743 0.946 1.00 0.00 C ATOM 779 C LYS A 53 0.639 7.145 1.861 1.00 0.00 C ATOM 780 O LYS A 53 1.829 7.173 1.548 1.00 0.00 O ATOM 781 CB LYS A 53 -0.782 9.155 1.416 1.00 0.00 C ATOM 782 CG LYS A 53 -1.635 9.928 0.425 1.00 0.00 C ATOM 783 CD LYS A 53 -3.117 9.709 0.675 1.00 0.00 C ATOM 784 CE LYS A 53 -3.676 10.733 1.650 1.00 0.00 C ATOM 785 NZ LYS A 53 -3.322 10.408 3.060 1.00 0.00 N ATOM 0 H LYS A 53 -2.336 7.167 1.590 1.00 0.00 H new ATOM 0 HA LYS A 53 -0.022 7.795 -0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.313 9.089 2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 53 0.137 9.710 1.602 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -1.406 10.991 0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.387 9.618 -0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.659 9.770 -0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.276 8.705 1.069 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.292 11.722 1.398 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -4.760 10.777 1.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -3.994 10.873 3.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -3.365 9.378 3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.359 10.745 3.263 1.00 0.00 H new ATOM 799 N LYS A 54 0.202 6.602 2.992 1.00 0.00 N ATOM 800 CA LYS A 54 1.116 5.994 3.952 1.00 0.00 C ATOM 801 C LYS A 54 2.230 5.236 3.238 1.00 0.00 C ATOM 802 O LYS A 54 3.342 5.114 3.754 1.00 0.00 O ATOM 803 CB LYS A 54 0.355 5.048 4.883 1.00 0.00 C ATOM 804 CG LYS A 54 -0.222 3.833 4.176 1.00 0.00 C ATOM 805 CD LYS A 54 -0.591 2.737 5.162 1.00 0.00 C ATOM 806 CE LYS A 54 -1.907 3.039 5.863 1.00 0.00 C ATOM 807 NZ LYS A 54 -3.058 3.013 4.918 1.00 0.00 N ATOM 0 H LYS A 54 -0.780 6.570 3.267 1.00 0.00 H new ATOM 0 HA LYS A 54 1.565 6.792 4.544 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.026 4.713 5.674 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.455 5.597 5.363 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.106 4.126 3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.504 3.449 3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.667 1.785 4.638 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.201 2.631 5.903 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.072 2.310 6.656 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.849 4.018 6.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.942 2.884 5.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.098 3.911 4.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.939 2.227 4.248 1.00 0.00 H new ATOM 821 N HIS A 55 1.925 4.728 2.048 1.00 0.00 N ATOM 822 CA HIS A 55 2.902 3.983 1.262 1.00 0.00 C ATOM 823 C HIS A 55 3.768 4.927 0.434 1.00 0.00 C ATOM 824 O HIS A 55 4.988 4.771 0.367 1.00 0.00 O ATOM 825 CB HIS A 55 2.196 2.984 0.345 1.00 0.00 C ATOM 826 CG HIS A 55 1.938 1.657 0.991 1.00 0.00 C ATOM 827 ND1 HIS A 55 1.792 0.487 0.275 1.00 0.00 N ATOM 828 CD2 HIS A 55 1.801 1.318 2.294 1.00 0.00 C ATOM 829 CE1 HIS A 55 1.575 -0.513 1.110 1.00 0.00 C ATOM 830 NE2 HIS A 55 1.576 -0.036 2.342 1.00 0.00 N ATOM 0 H HIS A 55 1.010 4.819 1.607 1.00 0.00 H new ATOM 0 HA HIS A 55 3.547 3.439 1.952 1.00 0.00 H new ATOM 0 HB2 HIS A 55 1.248 3.410 0.018 1.00 0.00 H new ATOM 0 HB3 HIS A 55 2.802 2.832 -0.548 1.00 0.00 H new ATOM 0 HD2 HIS A 55 1.858 1.988 3.139 1.00 0.00 H new ATOM 0 HE1 HIS A 55 1.423 -1.546 0.833 1.00 0.00 H new ATOM 0 HE2 HIS A 55 1.433 -0.584 3.190 1.00 0.00 H new ATOM 838 N LEU A 56 3.129 5.907 -0.196 1.00 0.00 N ATOM 839 CA LEU A 56 3.840 6.877 -1.022 1.00 0.00 C ATOM 840 C LEU A 56 4.828 7.684 -0.185 1.00 0.00 C ATOM 841 O LEU A 56 6.024 7.717 -0.476 1.00 0.00 O ATOM 842 CB LEU A 56 2.848 7.818 -1.707 1.00 0.00 C ATOM 843 CG LEU A 56 3.394 8.629 -2.883 1.00 0.00 C ATOM 844 CD1 LEU A 56 4.118 9.870 -2.385 1.00 0.00 C ATOM 845 CD2 LEU A 56 4.321 7.775 -3.735 1.00 0.00 C ATOM 0 H LEU A 56 2.120 6.051 -0.151 1.00 0.00 H new ATOM 0 HA LEU A 56 4.397 6.330 -1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.003 7.228 -2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.462 8.512 -0.961 1.00 0.00 H new ATOM 0 HG LEU A 56 2.554 8.947 -3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 56 4.500 10.435 -3.236 1.00 0.00 H new ATOM 0 HD12 LEU A 56 3.426 10.492 -1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.948 9.574 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.700 8.368 -4.567 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.156 7.427 -3.127 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.772 6.917 -4.122 1.00 0.00 H new ATOM 857 N LYS A 57 4.321 8.332 0.858 1.00 0.00 N ATOM 858 CA LYS A 57 5.158 9.136 1.741 1.00 0.00 C ATOM 859 C LYS A 57 6.524 8.487 1.936 1.00 0.00 C ATOM 860 O LYS A 57 7.558 9.126 1.745 1.00 0.00 O ATOM 861 CB LYS A 57 4.472 9.324 3.096 1.00 0.00 C ATOM 862 CG LYS A 57 3.134 10.039 3.007 1.00 0.00 C ATOM 863 CD LYS A 57 3.313 11.540 2.858 1.00 0.00 C ATOM 864 CE LYS A 57 3.401 12.227 4.212 1.00 0.00 C ATOM 865 NZ LYS A 57 4.793 12.234 4.741 1.00 0.00 N ATOM 0 H LYS A 57 3.333 8.316 1.113 1.00 0.00 H new ATOM 0 HA LYS A 57 5.302 10.111 1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.323 8.348 3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.133 9.889 3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.570 9.653 2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 57 2.548 9.829 3.902 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.218 11.745 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 57 2.478 11.953 2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.041 13.252 4.123 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.746 11.719 4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.940 13.085 5.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.947 11.387 5.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.466 12.236 3.948 1.00 0.00 H new ATOM 879 N GLU A 58 6.519 7.213 2.317 1.00 0.00 N ATOM 880 CA GLU A 58 7.759 6.478 2.537 1.00 0.00 C ATOM 881 C GLU A 58 8.420 6.116 1.210 1.00 0.00 C ATOM 882 O GLU A 58 9.592 6.418 0.984 1.00 0.00 O ATOM 883 CB GLU A 58 7.489 5.209 3.348 1.00 0.00 C ATOM 884 CG GLU A 58 6.832 5.474 4.692 1.00 0.00 C ATOM 885 CD GLU A 58 7.827 5.900 5.754 1.00 0.00 C ATOM 886 OE1 GLU A 58 8.632 5.050 6.189 1.00 0.00 O ATOM 887 OE2 GLU A 58 7.800 7.084 6.150 1.00 0.00 O ATOM 0 H GLU A 58 5.671 6.669 2.479 1.00 0.00 H new ATOM 0 HA GLU A 58 8.438 7.121 3.097 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.850 4.545 2.766 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.431 4.685 3.510 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.076 6.250 4.576 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.316 4.573 5.024 1.00 0.00 H new ATOM 894 N HIS A 59 7.659 5.465 0.335 1.00 0.00 N ATOM 895 CA HIS A 59 8.170 5.061 -0.970 1.00 0.00 C ATOM 896 C HIS A 59 9.120 6.115 -1.532 1.00 0.00 C ATOM 897 O HIS A 59 10.249 5.806 -1.912 1.00 0.00 O ATOM 898 CB HIS A 59 7.014 4.829 -1.944 1.00 0.00 C ATOM 899 CG HIS A 59 7.399 4.999 -3.381 1.00 0.00 C ATOM 900 ND1 HIS A 59 7.839 3.958 -4.171 1.00 0.00 N ATOM 901 CD2 HIS A 59 7.406 6.098 -4.172 1.00 0.00 C ATOM 902 CE1 HIS A 59 8.102 4.410 -5.385 1.00 0.00 C ATOM 903 NE2 HIS A 59 7.847 5.706 -5.411 1.00 0.00 N ATOM 0 H HIS A 59 6.687 5.206 0.506 1.00 0.00 H new ATOM 0 HA HIS A 59 8.722 4.130 -0.844 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.623 3.822 -1.798 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.206 5.522 -1.708 1.00 0.00 H new ATOM 0 HD1 HIS A 59 7.945 2.990 -3.866 1.00 0.00 H new ATOM 0 HD2 HIS A 59 7.118 7.098 -3.882 1.00 0.00 H new ATOM 0 HE1 HIS A 59 8.464 3.820 -6.214 1.00 0.00 H new ATOM 911 N MET A 60 8.655 7.358 -1.581 1.00 0.00 N ATOM 912 CA MET A 60 9.464 8.457 -2.095 1.00 0.00 C ATOM 913 C MET A 60 10.887 8.386 -1.550 1.00 0.00 C ATOM 914 O MET A 60 11.856 8.451 -2.306 1.00 0.00 O ATOM 915 CB MET A 60 8.831 9.801 -1.728 1.00 0.00 C ATOM 916 CG MET A 60 7.477 10.033 -2.380 1.00 0.00 C ATOM 917 SD MET A 60 7.615 10.541 -4.104 1.00 0.00 S ATOM 918 CE MET A 60 8.810 11.869 -3.972 1.00 0.00 C ATOM 0 H MET A 60 7.722 7.630 -1.271 1.00 0.00 H new ATOM 0 HA MET A 60 9.505 8.368 -3.181 1.00 0.00 H new ATOM 0 HB2 MET A 60 8.718 9.857 -0.645 1.00 0.00 H new ATOM 0 HB3 MET A 60 9.508 10.604 -2.020 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.888 9.118 -2.321 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.936 10.797 -1.822 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.694 12.548 -4.817 1.00 0.00 H new ATOM 0 HE2 MET A 60 8.646 12.415 -3.043 1.00 0.00 H new ATOM 0 HE3 MET A 60 9.818 11.453 -3.976 1.00 0.00 H new ATOM 928 N LYS A 61 11.005 8.253 -0.234 1.00 0.00 N ATOM 929 CA LYS A 61 12.309 8.172 0.414 1.00 0.00 C ATOM 930 C LYS A 61 13.213 7.175 -0.305 1.00 0.00 C ATOM 931 O LYS A 61 14.413 7.407 -0.457 1.00 0.00 O ATOM 932 CB LYS A 61 12.149 7.766 1.880 1.00 0.00 C ATOM 933 CG LYS A 61 11.517 8.843 2.744 1.00 0.00 C ATOM 934 CD LYS A 61 11.709 8.556 4.224 1.00 0.00 C ATOM 935 CE LYS A 61 10.697 7.540 4.731 1.00 0.00 C ATOM 936 NZ LYS A 61 10.920 6.192 4.139 1.00 0.00 N ATOM 0 H LYS A 61 10.213 8.199 0.406 1.00 0.00 H new ATOM 0 HA LYS A 61 12.773 9.157 0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 61 11.539 6.864 1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 61 13.128 7.513 2.287 1.00 0.00 H new ATOM 0 HG2 LYS A 61 11.956 9.810 2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 61 10.452 8.911 2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.718 8.182 4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 61 11.612 9.482 4.791 1.00 0.00 H new ATOM 0 HE2 LYS A 61 10.761 7.475 5.817 1.00 0.00 H new ATOM 0 HE3 LYS A 61 9.690 7.880 4.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 10.724 5.462 4.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 10.284 6.060 3.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 11.907 6.111 3.823 1.00 0.00 H new ATOM 950 N LEU A 62 12.629 6.067 -0.747 1.00 0.00 N ATOM 951 CA LEU A 62 13.381 5.034 -1.452 1.00 0.00 C ATOM 952 C LEU A 62 14.202 5.638 -2.587 1.00 0.00 C ATOM 953 O LEU A 62 15.351 5.254 -2.808 1.00 0.00 O ATOM 954 CB LEU A 62 12.431 3.971 -2.005 1.00 0.00 C ATOM 955 CG LEU A 62 11.894 4.218 -3.416 1.00 0.00 C ATOM 956 CD1 LEU A 62 12.928 3.820 -4.457 1.00 0.00 C ATOM 957 CD2 LEU A 62 10.595 3.457 -3.633 1.00 0.00 C ATOM 0 H LEU A 62 11.637 5.860 -0.630 1.00 0.00 H new ATOM 0 HA LEU A 62 14.064 4.568 -0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 62 12.948 3.011 -1.998 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.583 3.882 -1.326 1.00 0.00 H new ATOM 0 HG LEU A 62 11.690 5.283 -3.525 1.00 0.00 H new ATOM 0 HD11 LEU A 62 12.529 4.003 -5.455 1.00 0.00 H new ATOM 0 HD12 LEU A 62 13.833 4.410 -4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 62 13.164 2.761 -4.349 1.00 0.00 H new ATOM 0 HD21 LEU A 62 10.228 3.645 -4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 62 10.773 2.389 -3.504 1.00 0.00 H new ATOM 0 HD23 LEU A 62 9.852 3.791 -2.909 1.00 0.00 H new ATOM 969 N HIS A 63 13.606 6.587 -3.302 1.00 0.00 N ATOM 970 CA HIS A 63 14.284 7.247 -4.412 1.00 0.00 C ATOM 971 C HIS A 63 15.634 7.805 -3.971 1.00 0.00 C ATOM 972 O HIS A 63 16.620 7.722 -4.703 1.00 0.00 O ATOM 973 CB HIS A 63 13.413 8.372 -4.973 1.00 0.00 C ATOM 974 CG HIS A 63 12.284 7.885 -5.828 1.00 0.00 C ATOM 975 ND1 HIS A 63 12.316 7.915 -7.206 1.00 0.00 N ATOM 976 CD2 HIS A 63 11.085 7.354 -5.493 1.00 0.00 C ATOM 977 CE1 HIS A 63 11.186 7.424 -7.682 1.00 0.00 C ATOM 978 NE2 HIS A 63 10.422 7.075 -6.663 1.00 0.00 N ATOM 0 H HIS A 63 12.655 6.916 -3.133 1.00 0.00 H new ATOM 0 HA HIS A 63 14.455 6.506 -5.193 1.00 0.00 H new ATOM 0 HB2 HIS A 63 13.007 8.953 -4.145 1.00 0.00 H new ATOM 0 HB3 HIS A 63 14.037 9.046 -5.559 1.00 0.00 H new ATOM 0 HD2 HIS A 63 10.718 7.182 -4.492 1.00 0.00 H new ATOM 0 HE1 HIS A 63 10.930 7.325 -8.727 1.00 0.00 H new ATOM 0 HE2 HIS A 63 9.491 6.665 -6.733 1.00 0.00 H new